Gaussian 09 GINC-KIMIK2072 CBGUSER 000233710 EM64L-G09RevD.01 19-Dec-2017 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 195.60239999999993 0 1 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12742.inp" -scrdir="/scratch/" chk=000233710.chk nprocshared=4 mem=3GB #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 000233710 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 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R26 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 11 7 9 9 6 9 13 14 10 15 16 8 17 18 19 20 21 22 23 12 24 25 26 27 1.8017 1.8129 1.8148 1.4516 1.3862 1.2089 1.5338 1.4996 1.1136 1.1117 1.5245 1.1087 1.1109 1.5188 1.1072 1.1062 1.1112 1.1039 1.097 1.0964 1.0962 1.5079 1.1128 1.1127 1.106 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 6 6 6 9 9 13 5 5 5 10 10 15 3 3 3 8 8 17 2 2 2 7 7 19 3 3 4 6 6 6 21 21 22 2 2 2 12 12 24 1 1 1 11 11 26 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 9 13 14 13 14 14 10 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 4 5 5 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 104.5499 117.4929 111.1745 110.6138 110.9353 108.2862 110.5463 105.0857 111.3944 109.8101 109.5561 110.0571 110.2054 105.6584 108.2168 109.636 102.3785 113.1223 112.7804 110.1173 109.3529 105.5791 112.0286 111.1694 111.6945 106.8382 121.4598 108.2014 130.2879 110.9524 111.8333 111.8793 107.1904 107.2745 107.4594 109.5017 111.0084 106.5589 113.0325 112.071 104.4075 108.2776 106.8169 107.0142 113.1882 112.7661 108.4315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 9 9 9 7 7 9 9 9 13 13 13 14 14 14 6 6 13 13 14 14 5 5 5 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 24 24 24 25 25 25 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 11 11 11 7 7 7 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 19 20 12 24 25 8 17 18 4 5 10 15 16 10 15 16 10 15 16 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 1 26 27 1 26 27 1 26 27 78.5911 -161.7207 -45.7946 79.8424 -45.6521 -158.7467 -90.0541 33.7506 150.6341 -11.8201 170.5212 175.5426 -62.2738 53.3461 55.1976 177.3812 -66.9989 -61.01 61.1736 176.7935 144.1415 -33.2401 -94.1469 88.4714 20.472 -156.9096 179.4965 -60.8772 59.7328 57.4556 177.0819 -62.3081 -58.6826 60.9437 -178.4464 45.4105 -70.7744 169.9915 -76.2714 167.5436 48.3095 157.9292 41.7443 -77.4899 178.7759 -62.9986 60.5596 -56.9028 61.3227 -175.1191 60.7513 178.9768 -57.465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5487 LenP2D= 17455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.63D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00279 0.00321 0.00434 0.00609 0.00703 0.01131 0.01777 0.02429 0.03601 0.03733 0.04444 0.04544 0.04813 0.04897 0.05286 0.05404 0.05518 0.05560 0.05644 0.05704 0.05880 0.05929 0.06865 0.08222 0.09658 0.11032 0.11624 0.11795 0.12124 0.13279 0.13547 0.14020 0.14541 0.15705 0.15938 0.16006 0.16014 0.16061 0.18934 0.21470 0.22078 0.22221 0.23233 0.23711 0.24427 0.25119 0.25226 0.25655 0.27003 0.29039 0.29605 0.30129 0.31101 0.31456 0.32241 0.32359 0.32381 0.32447 0.32503 0.32553 0.32735 0.32760 0.32837 0.33014 0.33102 0.33237 0.33991 0.34059 0.34101 0.34123 0.37743 0.45054 0.53646 0.93188 RFO step: Lambda=-3.92746505D-08. 1 2 0.00087129 0.00000050 0.00000023 0.00000008 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 3.59879 3.58073 3.58762 2.80294 2.66090 2.36515 2.91599 2.86524 2.09694 2.08896 2.91538 2.09144 2.08879 2.89451 2.08656 2.08681 2.08445 2.08732 2.08788 2.09099 2.09092 2.87696 2.08103 2.08267 2.07940 2.07714 1.77688 2.03925 1.97809 1.92070 1.94837 1.86323 1.89850 1.84857 1.95099 1.90848 1.90398 1.91931 1.92540 1.85300 1.92299 1.90512 1.83899 1.96229 1.91776 1.91262 2.00587 1.80530 1.91157 1.92941 1.91613 1.89014 2.14837 1.92284 2.21197 1.93743 1.93991 1.94420 1.87983 1.88005 1.87960 1.92371 1.90259 1.82162 1.98031 1.94276 1.88558 1.91128 1.83076 1.84138 1.97595 1.96414 1.93042 1.11900 -3.05942 -1.04724 1.29597 -0.88828 -2.89950 -1.83450 0.32829 2.38098 -0.12579 3.01308 3.06082 -1.09285 0.92670 0.97604 3.10556 -1.15808 -1.07135 1.05817 3.07772 2.80775 -0.33670 -1.35804 1.78070 0.62954 -2.51491 3.13600 -1.05525 1.04093 1.01271 3.10465 -1.08236 -1.02538 1.06655 -3.12046 1.05562 -0.97953 -3.06374 -1.07368 -3.10883 1.09015 3.07434 1.03919 -1.04502 3.13744 -1.10967 1.09535 -1.00653 1.02955 -3.04861 1.12479 -3.12232 -0.91730 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 -0.00006 0.00008 -0.00009 -0.00007 -0.00011 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00015 0.00002 0.00002 0.00001 0.00000 0.00007 0.00016 -0.00005 -0.00005 -0.00002 0.00009 0.00004 -0.00001 0.00008 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00007 0.00002 -0.00013 0.00007 -0.00002 -0.00002 0.00007 -0.00007 -0.00001 -0.00012 0.00007 0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00007 0.00000 -0.00007 0.00000 -0.00013 -0.00002 -0.00007 0.00014 0.00015 -0.00009 0.00003 -0.00003 -0.00008 0.00001 0.00006 -0.00001 -0.00017 -0.00033 -0.00030 -0.00003 -0.00011 0.00003 0.00062 0.00076 0.00068 0.00003 -0.00016 -0.00064 -0.00062 -0.00065 -0.00069 -0.00067 -0.00070 -0.00064 -0.00062 -0.00065 -0.00020 -0.00039 -0.00023 -0.00042 -0.00017 -0.00036 -0.00024 -0.00024 -0.00019 -0.00025 -0.00025 -0.00021 -0.00024 -0.00024 -0.00020 0.00033 0.00046 0.00042 0.00021 0.00034 0.00030 0.00021 0.00034 0.00029 0.00049 0.00048 0.00052 0.00047 0.00046 0.00050 0.00057 0.00056 0.00061 0.00011 -0.00002 0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00012 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00014 -0.00005 -0.00003 0.00003 0.00003 0.00005 -0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00000 0.00016 -0.00003 -0.00011 0.00006 0.00008 -0.00008 0.00019 -0.00017 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00013 0.00009 0.00000 0.00001 -0.00001 -0.00007 -0.00010 0.00009 0.00006 0.00001 0.00000 -0.00022 -0.00017 0.00002 -0.00010 -0.00002 0.00009 0.00001 0.00017 -0.00020 -0.00027 -0.00001 0.00000 -0.00002 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00010 0.00084 0.00077 0.00090 0.00082 0.00087 0.00079 -0.00022 -0.00020 -0.00020 -0.00023 -0.00021 -0.00021 -0.00021 -0.00020 -0.00019 -0.00018 -0.00001 0.00010 -0.00012 0.00006 0.00017 -0.00009 0.00008 0.00019 0.00017 0.00013 0.00026 0.00021 0.00017 0.00030 0.00029 0.00025 0.00038 0.00020 -0.00008 0.00015 -0.00010 -0.00004 -0.00012 0.00002 0.00003 0.00000 0.00000 -0.00006 0.00001 0.00001 -0.00008 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00017 -0.00001 0.00001 0.00000 0.00000 0.00021 0.00011 -0.00007 -0.00002 0.00001 0.00013 -0.00002 -0.00002 0.00007 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00004 -0.00013 0.00004 0.00015 -0.00015 0.00017 -0.00029 0.00003 0.00007 0.00000 -0.00002 0.00002 -0.00001 0.00004 0.00005 0.00000 -0.00007 -0.00001 -0.00006 -0.00007 -0.00021 0.00023 0.00015 -0.00007 0.00003 -0.00010 -0.00018 0.00010 0.00013 0.00000 -0.00017 -0.00055 -0.00047 -0.00001 -0.00021 0.00001 0.00071 0.00077 0.00084 -0.00018 -0.00044 -0.00065 -0.00062 -0.00067 -0.00076 -0.00073 -0.00078 -0.00073 -0.00070 -0.00075 0.00065 0.00038 0.00067 0.00040 0.00070 0.00043 -0.00045 -0.00044 -0.00039 -0.00048 -0.00047 -0.00042 -0.00045 -0.00044 -0.00039 0.00015 0.00045 0.00052 0.00010 0.00040 0.00047 0.00012 0.00042 0.00049 0.00066 0.00060 0.00078 0.00068 0.00063 0.00081 0.00086 0.00081 0.00099 3.59899 3.58064 3.58777 2.80284 2.66086 2.36503 2.91601 2.86527 2.09694 2.08896 2.91532 2.09145 2.08879 2.89443 2.08658 2.08681 2.08447 2.08729 2.08789 2.09099 2.09093 2.87679 2.08103 2.08268 2.07940 2.07714 1.77708 2.03936 1.97802 1.92068 1.94838 1.86336 1.89847 1.84855 1.95106 1.90847 1.90395 1.91930 1.92540 1.85299 1.92299 1.90514 1.83902 1.96233 1.91763 1.91265 2.00603 1.80515 1.91174 1.92912 1.91616 1.89022 2.14836 1.92282 2.21200 1.93742 1.93995 1.94425 1.87983 1.87999 1.87959 1.92365 1.90251 1.82141 1.98054 1.94290 1.88551 1.91131 1.83066 1.84120 1.97605 1.96427 1.93042 1.11882 -3.05997 -1.04771 1.29596 -0.88849 -2.89949 -1.83379 0.32906 2.38183 -0.12596 3.01264 3.06017 -1.09347 0.92604 0.97528 3.10482 -1.15885 -1.07208 1.05747 3.07698 2.80839 -0.33632 -1.35737 1.78110 0.63024 -2.51448 3.13555 -1.05569 1.04053 1.01223 3.10418 -1.08278 -1.02584 1.06611 -3.12085 1.05577 -0.97908 -3.06322 -1.07358 -3.10843 1.09062 3.07445 1.03961 -1.04453 3.13810 -1.10907 1.09614 -1.00585 1.03017 -3.04781 1.12565 -3.12151 -0.91631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.002774 0.000871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.338327e-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 R26 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 8 11 7 9 9 6 9 13 14 10 15 16 8 17 18 19 20 21 22 23 12 24 25 26 27 1.9044 1.8948 1.8985 1.4833 1.4081 1.2516 1.5431 1.5162 1.1097 1.1054 1.5428 1.1067 1.1053 1.5317 1.1042 1.1043 1.103 1.1046 1.1049 1.1065 1.1065 1.5224 1.1012 1.1021 1.1004 1.0992 -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 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 8 7 6 6 6 9 9 13 5 5 5 10 10 15 3 3 3 8 8 17 2 2 2 7 7 19 3 3 4 6 6 6 21 21 22 2 2 2 12 12 24 1 1 1 11 11 26 2 3 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 9 9 13 14 13 14 14 10 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 4 5 5 21 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 101.8075 116.8402 113.3362 110.0482 111.6334 106.7551 108.776 105.9153 111.7836 109.3481 109.0903 109.9685 110.3173 106.1692 110.1794 109.1552 105.3661 112.4309 109.8795 109.5849 114.9281 103.436 109.5249 110.547 109.786 108.2972 123.0923 110.1707 126.7368 111.0066 111.1487 111.3944 107.7065 107.7191 107.693 110.2207 109.0102 104.3712 113.4636 111.3118 108.0358 109.5085 104.895 105.5033 113.2135 112.5369 110.605 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 9 9 9 7 7 9 9 9 13 13 13 14 14 14 6 6 13 13 14 14 5 5 5 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 2 2 2 24 24 24 25 25 2 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 8 8 11 11 11 7 7 7 9 9 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 7 19 20 12 24 25 8 17 18 4 5 10 15 16 10 15 16 10 15 16 3 4 3 4 3 4 21 22 23 21 22 23 21 22 23 2 19 20 2 19 20 2 19 20 1 26 27 1 26 27 1 26 64.1137 -175.2919 -60.0026 74.2538 -50.8947 -166.1291 -105.1089 18.8096 136.4204 -7.207 172.6366 175.3718 -62.6155 53.0962 55.9227 177.9353 -66.3529 -61.384 60.6286 176.3404 160.8721 -19.2914 -77.8098 102.0267 36.07 -144.0935 179.6797 -60.4612 59.6407 58.0241 177.8831 -62.0149 -58.7501 61.109 -178.7891 60.4824 -56.1232 -175.5394 -61.5174 -178.1229 62.4609 176.1465 59.541 -59.8752 179.7621 -63.5794 62.7592 -57.6699 58.9887 -174.6727 64.4457 -178.8958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.60239999999993 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.345311 0.000000 6.346721 2.852671 0.000000 5.082681 2.977465 2.265444 0.000000 7.135326 3.762534 2.338606 2.460625 0.000000 7.701334 4.977552 3.607775 2.954463 1.533812 0.000000 5.631524 2.723634 1.451625 2.709899 3.698741 4.869082 0.000000 5.019009 1.812863 2.406764 3.417386 4.323012 5.642348 1.518824 0.000000 5.962506 2.883635 1.386229 1.208888 1.499597 2.502601 2.426261 3.191094 0.000000 8.961043 6.051863 4.807209 4.424199 2.526407 1.524525 6.172899 6.835349 3.854020 0.000000 2.687779 1.814835 3.835767 2.847183 4.570173 5.378075 3.439180 2.869350 3.452011 6.615900 0.000000 1.801702 2.719321 5.056308 4.301458 6.024307 6.883045 4.360011 3.451527 4.889341 8.094882 1.507943 0.000000 7.010530 3.446244 2.874213 2.972705 1.113601 2.189838 4.129353 4.370485 2.129987 2.751863 4.418027 5.800774 0.000000 7.996013 4.312594 2.375823 3.291950 1.111726 2.192506 3.827216 4.541659 2.157530 2.801857 5.373369 6.765745 1.766484 0.000000 8.079809 5.552611 3.724368 3.128545 2.175868 1.108690 4.904957 5.929033 2.773927 2.170878 5.852092 7.351771 3.105475 2.538306 0.000000 7.030699 4.869557 4.021844 2.706588 2.174248 1.110893 5.090135 5.752286 2.700536 2.174429 4.923778 6.411083 2.570808 3.106083 1.768649 0.000000 5.097009 3.108129 2.100767 2.349605 4.011861 4.910384 1.107171 2.203035 2.556674 6.344947 3.201023 4.131756 4.550043 4.335477 4.829648 4.952300 0.000000 6.561270 3.700078 2.004801 3.646361 4.326102 5.492580 1.106155 2.198054 3.227693 6.730771 4.505494 5.300577 4.850475 4.192057 5.386559 5.865300 1.814350 0.000000 5.941146 2.367130 2.769384 4.261728 4.631685 6.081198 2.181875 1.111209 3.770044 7.117170 3.793799 4.264091 4.574021 4.633613 6.414219 6.338801 3.117148 2.460064 0.000000 4.563956 2.450781 3.377386 4.073985 5.337136 6.576603 2.182898 1.103919 4.092720 7.834006 2.970500 3.093478 5.397965 5.605841 6.811693 6.586777 2.505417 2.680675 1.778790 0.000000 9.506878 6.950481 5.705436 5.053779 3.485298 2.173412 7.021629 7.757314 4.667420 1.097018 7.321124 8.805492 3.771329 3.805077 2.502527 2.513645 7.071612 7.583032 8.112797 8.716221 0.000000 8.856586 5.896646 5.134184 4.733970 2.805295 2.183943 6.478559 6.909051 4.167863 1.096419 6.522586 7.941966 2.574118 3.184362 3.096031 2.540833 6.722014 7.123662 7.135714 7.913715 1.765375 0.000000 9.705766 6.460748 4.893864 4.983588 2.796910 2.184383 6.324128 7.044771 4.208412 1.096247 7.241878 8.711216 3.095813 2.619621 2.546771 3.099887 6.625224 6.724416 7.188328 8.090565 1.766192 1.767804 0.000000 2.890363 2.445409 3.558757 2.287597 4.456918 5.124105 3.051767 2.955423 3.141723 6.504173 1.112812 2.196664 4.575995 5.250444 5.400365 4.667427 2.489333 4.086642 4.023575 3.017404 7.136705 6.591023 7.123675 0.000000 2.910628 2.383838 4.312224 2.919371 4.461498 5.045819 4.233714 3.794658 3.593063 6.176598 1.112674 2.184687 4.192804 5.405529 5.636185 4.423716 3.978150 5.335071 4.642941 4.042074 6.798734 5.985555 6.924457 1.758568 0.000000 2.371142 2.979885 5.065488 4.685369 6.423687 7.403452 4.104093 3.107355 5.181350 8.670089 2.193270 1.105976 6.290815 7.034183 7.778634 7.048797 3.920610 4.889201 3.870307 2.433378 9.429901 8.591158 9.190609 2.596508 3.125664 0.000000 2.375430 2.952506 5.636886 5.014741 6.421029 7.331504 5.073195 3.956629 5.466094 8.406925 2.189816 1.108188 6.010677 7.152840 7.928453 6.863310 5.019422 6.006048 4.559998 3.679936 9.150878 8.113590 9.023499 3.131378 2.553329 1.796184 0.000000 1.0772945 0.3085330 0.2681548 -9.96257 -9.95239 -9.93864 -9.92702 -9.90651 -9.89570 -9.88114 -9.16520 -7.68550 -6.99055 -6.97720 -6.97697 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68481 -88.08137 -18.79783 -18.75892 -10.02604 -9.96257 -9.95239 -9.93864 -9.92702 -9.90651 -9.89570 -9.88114 -9.16520 -7.68550 -6.99055 -6.97720 -6.97697 -5.70887 -5.70309 -5.69418 -1.02862 -0.94740 -0.79748 -0.76116 -0.73011 -0.69943 -0.65690 -0.62330 -0.58245 -0.54542 -0.52822 -0.50113 -0.46258 -0.44914 -0.43742 -0.41923 -0.41709 -0.40451 -0.39937 -0.38472 -0.37869 -0.36946 -0.35859 -0.34746 -0.32991 -0.32916 -0.31493 -0.30146 -0.29369 -0.28522 -0.27858 -0.26095 -0.24967 -0.24796 -0.23363 -0.19946 -0.03528 0.00093 0.01694 0.04404 0.07634 0.07831 0.08968 0.09552 0.10217 0.11408 0.12374 0.13033 0.13495 0.14399 0.15161 0.16594 0.17148 0.17679 0.18256 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2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74381 1.22406 0.97368 1.01229 1.07973 0.92365 1.79924 1.80298 1.78634 0.22787 0.22763 0.22860 0.87569 0.92299 0.71542 0.90676 0.97133 0.60560 0.74101 1.22739 0.97737 1.00770 1.06960 0.85275 1.80833 1.79424 1.79486 0.20930 0.21200 0.21143 0.82692 0.64171 0.65576 0.83672 0.49402 0.44164 1.13236 0.85929 0.94868 0.88593 1.13105 1.12983 1.17934 0.33292 0.29587 0.35025 1.13242 0.85923 0.96857 0.84409 1.12997 1.17464 1.11877 0.31759 0.40571 0.27006 1.17423 0.81419 0.72641 0.64278 0.87617 0.90968 0.90910 0.11620 0.17771 0.13891 1.17427 0.81434 0.72437 0.59949 0.88500 0.90345 0.87670 0.10762 0.14774 0.12062 1.17438 0.81418 0.74668 0.58638 0.76288 0.85705 0.98081 0.05735 0.13903 0.18617 1.17427 0.81420 0.72080 0.74812 0.92210 0.83372 0.92583 0.20634 0.10976 0.20695 1.17462 0.81383 0.81225 0.22270 0.85153 0.79635 0.80594 0.07418 0.09241 0.07024 1.17422 0.81436 0.72621 0.67482 0.89900 0.89973 0.92281 0.17793 0.17923 0.22553 1.17428 0.81420 0.71995 0.74288 0.85669 0.97043 0.84911 0.04474 0.28021 0.14830 1.17440 0.81407 0.73164 0.76250 0.86970 0.97571 0.77636 0.08825 0.28277 0.11661 0.50280 0.25710 0.50569 0.25342 0.51311 0.27827 0.51023 0.26468 0.50802 0.24847 0.51332 0.24643 0.50457 0.22020 0.50734 0.24015 0.51426 0.26082 0.51441 0.27187 0.51479 0.27232 0.49790 0.20171 0.50160 0.21010 0.51046 0.22986 0.50639 0.21604 -1.2409 1.1031 2.4820 2.9861 -91.2189 -82.4509 -92.0518 4.6452 8.3909 4.3696 -2.6451 6.1230 -3.4779 4.6452 8.3909 4.3696 -200.3035 15.1409 11.7467 -42.1632 4.0026 32.5352 -59.3817 8.8072 4.6543 6.1102 -4339.1006 -611.1090 -803.8348 -175.0155 313.5671 -181.2522 -122.9086 162.9755 -119.2542 -786.9108 -873.6269 -236.4996 -42.5383 54.7564 -41.6371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.60239999999993 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551206 0.000000 6.444304 3.257387 0.000000 5.399107 3.624859 2.339575 0.000000 7.604246 4.469869 2.398745 2.477001 0.000000 8.112380 5.594387 3.757763 2.933045 1.543074 0.000000 5.467107 2.895359 1.483251 2.778731 3.778405 5.006037 0.000000 5.125731 1.894838 2.472570 3.710489 4.555151 5.878459 1.531708 0.000000 6.283044 3.533762 1.408087 1.251584 1.516219 2.556086 2.463476 3.405255 0.000000 9.498714 6.681860 4.942172 4.440149 2.555002 1.542751 6.310550 7.066285 3.917155 0.000000 2.807296 1.898486 4.055607 3.362633 5.109080 5.861011 3.421593 2.943954 3.916012 7.148566 0.000000 1.904396 2.814250 5.151865 4.680872 6.532191 7.334693 4.166242 3.457246 5.248334 8.652404 1.522422 0.000000 7.653495 4.088969 2.770001 3.043027 1.109655 2.187782 4.086556 4.495591 2.121393 2.774066 4.988786 6.432162 0.000000 8.403542 5.075694 2.482766 3.266454 1.105428 2.204713 3.954587 4.820708 2.144723 2.839771 5.902735 7.245110 1.768060 0.000000 8.315701 6.189553 3.975679 3.039128 2.176593 1.106743 5.128772 6.227070 2.827217 2.184296 6.281547 7.684239 3.097980 2.542349 0.000000 7.464387 5.351626 4.110830 2.706968 2.172216 1.105338 5.163205 5.916438 2.749336 2.187706 5.351016 6.839420 2.554484 3.104056 1.768610 0.000000 4.724420 3.145345 2.119902 2.307825 4.011688 4.973442 1.104160 2.203623 2.518415 6.412537 3.009985 3.737006 4.444975 4.374716 4.981567 4.960888 0.000000 6.189734 3.861799 2.070641 3.637130 4.421960 5.662213 1.104290 2.171617 3.235211 6.920721 4.413630 4.950147 4.832585 4.348919 5.646280 5.962816 1.804456 0.000000 6.141179 2.403835 2.703586 4.425638 4.712767 6.167635 2.179177 1.103045 3.837007 7.188460 3.876592 4.382153 4.523025 4.795277 6.587444 6.343523 3.113209 2.514334 0.000000 4.726872 2.491883 3.427379 4.448140 5.590522 6.857099 2.170624 1.104563 4.338387 8.105457 3.104564 3.102452 5.578382 5.855104 7.132886 6.837865 2.560387 2.505749 1.789352 0.000000 9.997197 7.541024 5.875181 5.055925 3.518551 2.196099 7.184110 7.993976 4.741629 1.104858 7.815440 9.320698 3.796781 3.849837 2.525268 2.534474 7.166006 7.804028 8.192519 9.002577 0.000000 9.530645 6.453539 5.171110 4.786571 2.825480 2.199141 6.531143 7.059814 4.214376 1.106506 7.066574 8.581243 2.588434 3.213153 3.110392 2.552444 6.712954 7.226736 7.106157 8.125948 1.785695 0.000000 10.216219 7.163530 5.055321 4.982413 2.822720 2.202211 6.496574 7.316379 4.261351 1.106467 7.798251 9.271276 3.122943 2.658788 2.557379 3.114617 6.723587 6.957427 7.316758 8.370282 1.785808 1.786841 0.000000 3.007805 2.485758 3.574047 2.516475 4.611394 5.256468 2.963239 3.013915 3.285415 6.658736 1.101235 2.205805 4.723865 5.396862 5.519405 4.773192 2.276080 3.936452 4.041463 3.253642 7.276846 6.739383 7.289651 0.000000 3.038843 2.420232 4.693646 3.666578 5.269486 5.823340 4.323489 3.870023 4.287379 7.007813 1.102103 2.179913 5.033528 6.187271 6.346070 5.152396 3.910513 5.371812 4.695855 4.140350 7.589407 6.826975 7.773823 1.782942 0.000000 2.432047 3.068774 4.995636 4.878268 6.717104 7.644272 3.779609 3.072295 5.342376 9.006607 2.202088 1.100370 6.706870 7.294495 7.904938 7.281114 3.413715 4.366096 3.996659 2.420010 9.730293 9.009570 9.520903 2.593202 3.115632 0.000000 2.440071 3.050922 5.862904 5.532764 7.168858 8.010270 4.948389 3.972210 5.999223 9.233020 2.192879 1.099176 6.915747 7.891218 8.467380 7.490077 4.678149 5.733024 4.722225 3.601162 9.922387 9.042089 9.870180 3.125420 2.512568 1.808399 0.000000 1.0290362 0.2691299 0.2420954 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= 160 160 160 160 160 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 29215 LenC2= 5399 LenP2D= 17029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.83D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1321.36282979240 -1321.36205363699 0.000776155410 -1321.54580042392 -0.183746786926 -1321.46369302603 0.082107397890 -1321.63522132566 -0.171528299634 -1321.64091115925 -0.005689833588 -1321.64125914663 -0.000347987378 -1321.64128356061 -0.000024413976 -1321.64121051037 0.000073050232 -1321.64121032622 0.000000184157 -1321.64121076098 -0.000000434765 -1321.64121100770 -0.000000246719 -1321.64121106755 -0.000000059847 -1321.64121106874 -0.000000001193 -1321.64121106878 -0.000000000038 -1321.64121106877 0.000000000003 -1321.64121107 16 1.317767683673e+03 -4.994540400729e+03 1.418742475382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88201353e-01 4.33985136e-01 9.76508706e-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 27 17 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019527042 0.002464204 -0.032061355 0.001959350 -0.040372822 0.023954424 -0.014984010 0.006562895 0.017655133 0.023110741 0.001172093 -0.063359903 -0.006932768 -0.006766533 0.001340089 0.002167897 -0.000945558 -0.007298094 -0.005799725 0.020326409 -0.000417496 0.006985730 0.017883633 0.013432313 -0.030590055 -0.000111627 0.046844161 -0.004824566 -0.002587858 -0.003401798 -0.001374138 0.004671451 -0.022270148 0.002200086 -0.004139610 0.024126555 0.000511951 0.002090697 -0.003196660 0.004563875 0.001053574 -0.004116003 0.000288365 -0.000257362 0.001204049 -0.000960221 0.000896712 0.002564870 0.001846890 -0.000515496 0.001838330 0.006761475 0.001346455 -0.001755942 -0.000520804 -0.000419616 -0.005534462 0.000018195 0.000452491 -0.001205230 -0.003380675 -0.001088787 -0.004407453 0.003484983 -0.005181718 0.002151038 -0.003681793 0.002618116 0.005002405 0.003430759 -0.003752516 0.005365091 0.003045886 0.002907555 0.005331526 -0.002838749 -0.001736871 -0.000425787 -0.004015718 0.003430089 -0.001359654 0.063359903 0.013432527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.66516608641 -1321.66520359742 -0.000037511011 -1321.66520350905 0.000000088376 -1321.66520365884 -0.000000149797 -1321.66520369226 -0.000000033413 -1321.66520369699 -0.000000004732 -1321.66520369711 -0.000000000124 -1321.66520369712 -0.000000000007 -1321.66520369710 0.000000000016 -1321.66520370 9 1.316983879586e+03 -4.912119289847e+03 1.377955681420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.683752 -88.090051 -18.809670 -18.766094 -10.033458 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 0.74383 1.22404 0.97397 1.01250 1.08073 0.93025 1.79978 1.80245 1.78507 0.22816 0.22794 0.22917 0.87855 0.91307 0.69321 0.94303 0.97976 0.62878 0.74107 1.22732 0.97819 1.00796 1.07851 0.85950 1.80817 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0.50787 0.24595 0.51076 0.26564 0.51051 0.27979 0.51082 0.28032 0.50380 0.19274 0.50679 0.21504 0.51238 0.22610 0.50920 0.21306 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 27 Cl S O O C C C C C C C C H H H H H H H H H H H H H H H -0.074291 0.170262 -0.256556 -0.255371 -0.479556 -0.348666 -0.268992 -0.644594 0.287764 -0.681432 -0.604456 -0.527626 0.243893 0.239595 0.209966 0.226889 0.247274 0.234578 0.272091 0.246177 0.223598 0.209698 0.208854 0.303462 0.278174 0.261524 0.277742 0.00000 -6.06393381e-01 3.75772562e-01 1.12978331e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5413 0.9551 2.8716 3.3962 -90.3532 -83.1721 -93.7117 3.1848 8.7587 5.5454 -1.2742 5.9069 -4.6327 3.1848 8.7587 5.5454 -224.6418 8.3104 13.6220 -48.4494 -6.2584 36.6895 -69.2830 4.3610 3.7533 11.9203 -4912.0969 -571.3487 -915.8387 -315.8668 338.5468 -270.6591 -54.1658 162.3238 -54.7275 -872.6817 -1012.7498 -250.1746 9.1700 52.7410 -74.6741 0 -1321.6652037 2.79E-9 2.191E-5 -0.9473074,4.39162,-3.4443126,2.3677871,6.5118669,4.1229048 C01 [X(C8H15Cl1O2S1)] -0.6063934 0.3757726 1.1297833 @ 0.000006655 0.000019622 -0.000034800 -0.000008820 0.000015973 0.000001815 0.000024284 0.000000108 -0.000005154 -0.000033624 -0.000007267 0.000077635 0.000013249 -0.000013137 0.000027477 -0.000015666 -0.000007566 0.000003422 -0.000005901 -0.000018519 0.000036049 0.000027717 -0.000026244 -0.000032229 0.000015828 0.000036645 -0.000070895 0.000018312 0.000013390 0.000001966 0.000059768 0.000035830 -0.000033591 -0.000062985 -0.000026173 0.000022354 -0.000010695 -0.000011426 -0.000001557 0.000008815 -0.000002977 0.000009455 -0.000007570 0.000012297 0.000010568 -0.000002399 0.000012853 0.000000609 -0.000003702 0.000000386 0.000005597 0.000016778 -0.000009503 0.000027139 -0.000010941 -0.000024113 -0.000000941 -0.000005518 -0.000003820 0.000005044 -0.000009765 0.000013836 0.000003239 -0.000003920 0.000001010 -0.000004793 -0.000004049 -0.000002076 0.000009370 -0.000012587 -0.000005632 -0.000010315 -0.000014533 -0.000004490 -0.000006211 0.000009053 0.000000051 -0.000008830 0.000012216 0.000000943 -0.000032421 195.60239999999993 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000233710 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H15ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.60239999999993 0 1 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13593.inp" -scrdir="/scratch/" chk=000233710-Freq.chk nprocshared=4 mem=3GB #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 000233710 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 35 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000434 0.000095 0.077675 0.030158 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167388e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.5145141483 166 372 166 56 56 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 27 27 27 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 0 195.60239999999993 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.551206 0.000000 6.444304 3.257387 0.000000 5.399108 3.624859 2.339575 0.000000 7.604247 4.469868 2.398745 2.477000 0.000000 8.112381 5.594386 3.757764 2.933045 1.543074 0.000000 5.467107 2.895359 1.483251 2.778731 3.778405 5.006037 0.000000 5.125731 1.894838 2.472570 3.710489 4.555151 5.878459 1.531709 0.000000 6.283045 3.533762 1.408087 1.251585 1.516218 2.556086 2.463477 3.405256 0.000000 9.498714 6.681860 4.942173 4.440149 2.555002 1.542751 6.310550 7.066285 3.917155 0.000000 2.807297 1.898486 4.055606 3.362632 5.109079 5.861010 3.421592 2.943954 3.916012 7.148566 0.000000 1.904397 2.814250 5.151865 4.680871 6.532190 7.334693 4.166242 3.457246 5.248334 8.652403 1.522422 0.000000 7.653495 4.088969 2.770001 3.043027 1.109656 2.187782 4.086557 4.495591 2.121392 2.774066 4.988785 6.432161 0.000000 8.403543 5.075694 2.482767 3.266454 1.105428 2.204713 3.954587 4.820708 2.144723 2.839770 5.902735 7.245110 1.768060 0.000000 8.315701 6.189552 3.975679 3.039128 2.176593 1.106743 5.128772 6.227070 2.827216 2.184296 6.281547 7.684238 3.097980 2.542348 0.000000 7.464388 5.351626 4.110830 2.706969 2.172216 1.105338 5.163205 5.916439 2.749336 2.187705 5.351016 6.839420 2.554484 3.104056 1.768610 0.000000 4.724421 3.145345 2.119902 2.307824 4.011687 4.973442 1.104159 2.203624 2.518415 6.412537 3.009984 3.737006 4.444975 4.374716 4.981565 4.960888 0.000000 6.189735 3.861799 2.070641 3.637130 4.421960 5.662214 1.104291 2.171617 3.235212 6.920721 4.413630 4.950147 4.832586 4.348920 5.646280 5.962816 1.804456 0.000000 6.141179 2.403835 2.703586 4.425638 4.712767 6.167635 2.179178 1.103045 3.837007 7.188460 3.876591 4.382152 4.523025 4.795278 6.587444 6.343523 3.113209 2.514334 0.000000 4.726873 2.491884 3.427378 4.448139 5.590521 6.857099 2.170623 1.104562 4.338388 8.105457 3.104565 3.102453 5.578382 5.855105 7.132886 6.837866 2.560387 2.505748 1.789351 0.000000 9.997198 7.541023 5.875181 5.055925 3.518551 2.196099 7.184110 7.993976 4.741629 1.104858 7.815439 9.320697 3.796782 3.849836 2.525268 2.534473 7.166006 7.804029 8.192519 9.002576 0.000000 9.530646 6.453539 5.171111 4.786571 2.825481 2.199141 6.531144 7.059814 4.214376 1.106506 7.066574 8.581243 2.588435 3.213153 3.110392 2.552444 6.712954 7.226737 7.106157 8.125949 1.785695 0.000000 10.216220 7.163529 5.055321 4.982413 2.822720 2.202211 6.496573 7.316379 4.261350 1.106468 7.798250 9.271275 3.122943 2.658787 2.557379 3.114617 6.723586 6.957427 7.316757 8.370281 1.785809 1.786842 0.000000 3.007805 2.485757 3.574047 2.516475 4.611394 5.256468 2.963239 3.013915 3.285416 6.658736 1.101234 2.205803 4.723865 5.396862 5.519405 4.773193 2.276080 3.936452 4.041462 3.253642 7.276846 6.739384 7.289651 0.000000 3.038844 2.420232 4.693646 3.666578 5.269486 5.823340 4.323488 3.870023 4.287379 7.007813 1.102103 2.179912 5.033527 6.187270 6.346069 5.152396 3.910513 5.371812 4.695854 4.140351 7.589407 6.826975 7.773822 1.782942 0.000000 2.432047 3.068774 4.995636 4.878267 6.717103 7.644272 3.779608 3.072295 5.342376 9.006606 2.202088 1.100370 6.706869 7.294495 7.904937 7.281114 3.413715 4.366096 3.996659 2.420011 9.730292 9.009570 9.520902 2.593201 3.115632 0.000000 2.440072 3.050922 5.862904 5.532764 7.168858 8.010270 4.948389 3.972209 5.999224 9.233020 2.192880 1.099177 6.915747 7.891218 8.467379 7.490078 4.678149 5.733024 4.722225 3.601163 9.922387 9.042090 9.870180 3.125420 2.512568 1.808399 0.000000 C8H15ClO2S 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 0 195.60239999999993 AuxInfo=1/0/N:10,6,5,12,7,11,8,9,1,4,3,2/CRV:8.3,10.1/rA:27ClSOO1CCCCC3CCCHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s2s7;s3s4s5;s6;s2;s1s11;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0290361 0.2691299 0.2420954 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= 6105 NPrTT= 29215 LenC2= 5399 LenP2D= 17029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.83D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1321.38889657005 -1321.34298417177 0.045912398275 -1321.54097952700 -0.197995355234 -1321.40968690122 0.131292625787 -1321.64166961453 -0.231982713313 -1321.66506998592 -0.023400371394 -1321.66540324168 -0.000333255758 -1321.66546311664 -0.000059874961 -1321.66547465658 -0.000011539932 -1321.66526981517 0.000204841409 -1321.66527006270 -0.000000247539 -1321.66527013596 -0.000000073260 -1321.66527026583 -0.000000129864 -1321.66527032181 -0.000000055978 -1321.66527032301 -0.000000001205 -1321.66527032306 -0.000000000045 -1321.66527032309 -0.000000000030 -1321.66527032 17 1.316983423720e+03 -4.912118094019e+03 1.377954885827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.33D-15 1.19D-09 XBig12= 1.56D+02 5.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.33D-15 1.19D-09 XBig12= 2.58D+01 1.32D+00. 81 vectors produced by pass 2 Test12= 7.33D-15 1.19D-09 XBig12= 1.09D-01 3.54D-02. 81 vectors produced by pass 3 Test12= 7.33D-15 1.19D-09 XBig12= 5.55D-05 1.15D-03. 44 vectors produced by pass 4 Test12= 7.33D-15 1.19D-09 XBig12= 3.95D-09 1.00D-05. 3 vectors produced by pass 5 Test12= 7.33D-15 1.19D-09 XBig12= 1.95D-13 4.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.089 -10.788 124.730 -9.779 0.648 96.836 188.559 -40.608 235.398 -23.932 10.584 169.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT936.700S 2017-12-19T07:37:43.000+01:00 -100.68377 -88.09010 -18.80967 -18.76610 -10.03347 -9.96951 -9.96160 -9.94507 -9.93589 -9.91424 -9.89850 -9.88682 -9.16233 -7.69059 -6.98800 -6.97460 -6.97433 -5.71408 -5.70921 -5.69948 -1.01040 -0.93566 -0.77582 -0.74620 -0.72609 -0.69636 -0.65491 -0.62587 -0.58385 -0.54925 -0.53006 -0.50494 -0.45920 -0.44409 -0.43725 -0.42031 -0.41160 -0.40190 -0.39374 -0.38211 -0.37463 -0.36863 -0.36073 -0.34959 -0.33011 -0.32599 -0.31372 -0.30260 -0.29959 -0.29000 -0.28429 -0.26217 -0.25074 -0.24974 -0.23499 -0.20543 -0.04944 -0.03870 -0.00143 0.02132 0.05034 0.07259 0.08216 0.09216 0.10177 0.10729 0.12307 0.12888 0.13365 0.14222 0.14766 0.15428 0.15987 0.17382 0.17493 0.18251 0.18788 0.20055 0.20806 0.20994 0.21731 0.22711 0.24115 0.25172 0.26421 0.27015 0.27489 0.27997 0.28730 0.29105 0.30472 0.30612 0.31288 0.31695 0.33961 0.34760 0.36459 0.38285 0.39679 0.40325 0.42983 0.44155 0.46256 0.47989 0.48829 0.49054 0.53455 0.55718 0.60120 0.63034 0.65171 0.66521 0.67081 0.71172 0.72200 0.75750 0.76648 0.81316 0.83296 0.86161 0.86414 0.87002 0.89525 0.91904 0.94223 0.95186 0.95718 0.99077 1.00336 1.01977 1.04017 1.06195 1.07364 1.08708 1.10113 1.12003 1.13290 1.15141 1.18474 1.21248 1.23733 1.26582 1.29578 1.40804 1.67433 1.71692 5.14607 5.16655 5.21654 5.90528 5.90779 5.92659 7.42244 8.65866 22.38267 22.46248 22.47842 22.54253 22.58621 22.61199 22.62812 22.65705 41.50237 41.54489 191.66377 217.52712 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 27 Cl S O O C C C C C C C C H H H H H H H H H H H H H H H -0.074283 0.170380 -0.256499 -0.255265 -0.479323 -0.348645 -0.268805 -0.644930 0.287383 -0.681492 -0.604561 -0.527584 0.243864 0.239542 0.209940 0.226880 0.247285 0.234567 0.272168 0.246217 0.223607 0.209702 0.208855 0.303515 0.278202 0.261529 0.277750 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O C C C C C C C C -0.074283 0.170380 -0.256499 -0.255265 0.004083 0.088176 0.213047 -0.126546 0.287383 -0.039328 -0.022844 0.011695 0.00000 -6.41972425e-01 1.17109176e+00 -3.20558039e-02 1.39089205e+02 -1.07881518e+01 1.24729757e+02 -9.77862785e+00 6.47751360e-01 9.68357097e+01 -7.4043 -0.0015 -0.0008 0.0014 8.3371 13.3219 26.0295 32.3635 42.3233 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2302 31.2659 42.0829 55.9292 71.3904 81.5682 90.0599 129.9881 181.4848 193.0664 209.9467 228.6305 260.4804 308.0262 314.8524 337.1778 385.4942 485.9402 548.5881 601.3940 632.8853 663.3171 684.5939 737.4903 755.8467 789.6430 850.6874 866.0204 900.4039 947.0467 964.7032 998.6950 1052.4228 1059.9541 1068.4636 1089.2737 1106.7851 1117.3885 1133.0589 1193.3589 1218.0711 1221.4362 1231.9701 1261.9026 1279.3292 1285.6454 1294.7337 1300.6987 1350.9030 1365.6144 1393.5225 1426.6126 1440.0305 1452.1932 1456.1572 1470.5746 1474.1106 1478.3794 1486.1940 1647.8612 2974.3236 2982.3759 3001.7831 3015.8979 3025.3657 3038.4352 3048.4192 3055.0444 3062.5149 3077.9815 3079.3754 3083.5499 3100.0513 3116.5117 3151.9760 4.3093 6.4124 1.8664 4.4427 2.8103 4.7707 4.0262 3.0648 4.2825 3.0435 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