Gaussian 09 GINC-KIMIK2032 CBGUSER 000169336 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.5789999999999 0 1 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5276.inp" -scrdir="/scratch/" chk=000169336.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 000169336 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 35 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 10 9 11 9 14 32 7 8 9 18 19 20 21 22 23 12 13 14 24 25 15 26 16 27 28 29 17 30 17 31 1.7209 1.4211 1.3707 1.3653 1.4311 1.2254 1.4225 0.9724 1.5279 1.5254 1.5263 1.0957 1.097 1.0952 1.0952 1.0962 1.0962 1.39 1.3902 1.5166 1.0954 1.0961 1.3949 1.085 1.3949 1.0858 1.0937 1.0945 1.3949 1.0871 1.395 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 6 9 14 2 2 2 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 3 3 4 2 2 12 3 3 3 14 14 24 10 10 15 10 10 16 5 5 5 11 11 28 12 12 17 13 13 17 1 1 15 2 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 11 32 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 4 6 6 12 13 13 14 24 25 24 25 25 15 26 26 16 27 27 11 28 29 28 29 29 17 30 30 17 31 31 15 16 16 116.8163 115.6349 107.0309 108.2209 108.0398 109.9405 110.9426 110.6965 108.9575 111.5262 110.3464 113.3355 107.4187 108.1447 105.7416 111.7099 110.6642 111.6161 108.4333 108.1424 106.0506 125.3847 110.6072 123.9839 119.6501 119.6583 120.6915 109.0476 109.6403 108.5618 109.9394 109.8033 109.8239 119.6524 121.2795 119.0449 119.658 121.1432 119.1815 109.0466 108.9001 107.8015 110.826 110.6005 109.5957 120.0073 119.1872 120.8044 119.9936 119.2 120.8055 120.0051 119.9977 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 6 6 11 11 9 9 9 32 32 32 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 7 7 8 8 2 2 13 13 2 2 12 12 3 3 3 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 30 30 13 13 31 31 2 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 10 10 9 9 11 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 9 12 13 4 6 14 24 25 11 28 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 4 3 4 3 4 15 26 15 26 16 27 16 27 5 28 29 5 28 29 5 28 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 15 61.0116 -178.7919 -60.0013 90.0026 -89.9923 0.0109 -178.2516 179.9911 -59.5925 60.386 179.9039 -59.048 59.7847 50.8677 170.1742 -71.4594 -67.4963 51.8102 170.1766 171.4106 -69.2829 49.0835 175.4288 -63.6468 54.2123 -66.0977 54.8267 172.6858 56.0146 176.939 -65.2019 -62.1983 119.51 178.2879 -0.0037 56.027 -122.2647 -179.9817 1.7862 0.0131 -178.219 179.992 -1.5346 -0.0028 178.4706 -60.8782 179.257 57.5001 178.8895 59.0247 -62.7323 57.9547 -61.9101 176.333 -0.0244 -179.638 178.2473 -1.3663 0.0039 179.6778 -178.4996 1.1743 179.9996 0.0257 -0.3932 179.6329 -179.9893 -0.0154 0.3422 -179.6839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8319 LenP2D= 27092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.96D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00241 0.00346 0.00426 0.00492 0.01146 0.01495 0.02139 0.02156 0.02157 0.02157 0.02163 0.02169 0.02177 0.02193 0.02231 0.02298 0.02372 0.04436 0.04764 0.05464 0.05545 0.05587 0.05685 0.05738 0.05770 0.05832 0.06235 0.06456 0.08135 0.11082 0.11190 0.13300 0.13589 0.14942 0.15873 0.15945 0.15980 0.16000 0.16000 0.16006 0.16056 0.16128 0.16180 0.16761 0.17341 0.17710 0.20589 0.22007 0.22060 0.22418 0.23473 0.24823 0.24984 0.25028 0.25558 0.25938 0.27324 0.29511 0.29896 0.30271 0.30943 0.31132 0.34054 0.34100 0.34116 0.34134 0.34176 0.34202 0.34273 0.34334 0.34459 0.34640 0.35161 0.35217 0.35399 0.35501 0.38699 0.40963 0.42437 0.42889 0.43638 0.46478 0.46854 0.47322 0.48736 0.51555 0.52338 0.53502 0.94935 RFO step: Lambda=-5.28757167D-08. 1 2 3 0.00144142 0.00000196 0.00000000 0.00000100 0.00000005 0.00000005 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 R27 R28 R29 R30 R31 R32 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 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.45076 2.85165 2.68184 2.62567 2.81582 2.36610 2.77306 1.86942 2.90379 2.90548 2.93399 2.08518 2.08492 2.08278 2.08669 2.08493 2.08001 2.67520 2.67512 2.86803 2.08960 2.08550 2.66863 2.06700 2.66962 2.06744 2.10097 2.09729 2.66152 2.06702 2.66149 2.06686 2.07102 2.02509 1.91882 1.93744 1.80078 1.91526 1.96713 1.91365 1.92692 1.90652 1.92108 1.94722 1.90114 1.91401 1.87320 1.93031 1.90363 1.92315 1.89926 1.90024 1.90697 2.14951 1.94816 2.18535 2.07847 2.10095 2.09877 1.87577 1.89327 1.90800 1.94754 1.93863 1.89975 2.09534 2.07600 2.11158 2.09459 2.08751 2.10086 1.87124 1.93572 1.95309 1.89130 1.91309 1.89833 2.07441 2.10786 2.10089 2.07475 2.10573 2.10268 2.07710 2.07768 2.12835 1.13190 -3.03994 -0.98616 1.66864 -1.57997 0.02101 -3.10254 2.95905 -1.21602 0.85324 2.93621 -1.28526 0.83800 0.99623 3.08284 -1.12278 -1.01397 1.07263 -3.13299 3.11524 -1.08134 0.99622 3.13354 -1.06152 1.03170 -1.05861 1.02951 3.12274 1.08797 -3.10709 -1.01387 -1.01464 2.14543 3.13625 0.01313 0.95881 -2.16431 3.05045 -0.06664 0.01574 -3.10135 -3.04991 0.06908 -0.01659 3.10241 -1.33460 2.85822 0.78890 2.87503 0.78467 -1.28465 0.75176 -1.33860 2.87527 -0.00191 -3.13534 3.11467 -0.01876 0.00360 3.13834 -3.11523 0.01952 -3.14130 -0.01134 -0.00783 3.12212 3.14045 0.01050 0.00569 -3.12425 -0.00006 -0.00004 0.00000 -0.00002 0.00005 0.00004 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00080 0.00017 0.00029 0.00010 0.00060 -0.00161 -0.00157 -0.00139 0.00049 0.00059 0.00070 -0.00010 0.00004 -0.00007 -0.00021 -0.00007 -0.00018 0.00039 0.00053 0.00042 -0.00009 -0.00003 -0.00017 0.00008 0.00014 -0.00001 -0.00032 -0.00026 -0.00040 0.00218 0.00270 0.00177 0.00229 0.00226 0.00278 0.00015 0.00014 0.00003 0.00002 -0.00016 -0.00025 -0.00003 -0.00013 -0.00031 -0.00037 -0.00043 -0.00025 -0.00032 -0.00037 -0.00038 -0.00044 -0.00050 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00005 0.00008 0.00015 -0.00013 -0.00008 -0.00008 -0.00003 0.00012 0.00007 0.00006 0.00001 -0.00008 -0.00012 0.00001 -0.00002 0.00007 0.00004 0.00006 0.00004 0.00009 0.00003 0.00009 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00007 0.00003 -0.00003 0.00012 -0.00008 0.00017 0.00000 0.00001 -0.00022 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00003 -0.00004 -0.00009 0.00000 0.00003 0.00006 0.00004 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00003 -0.00002 -0.00008 -0.00005 0.00003 0.00007 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00006 0.00004 0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00036 -0.00035 -0.00056 0.00026 0.00002 0.00029 0.00018 -0.00167 -0.00169 -0.00171 0.00050 0.00051 0.00048 0.00013 0.00013 0.00013 0.00016 0.00015 0.00015 0.00043 0.00042 0.00043 0.00033 0.00028 0.00028 0.00042 0.00038 0.00037 0.00027 0.00023 0.00022 0.00049 0.00038 0.00023 0.00012 0.00037 0.00026 -0.00017 -0.00021 0.00007 0.00003 0.00016 0.00017 -0.00007 -0.00007 -0.00019 -0.00015 -0.00024 -0.00010 -0.00006 -0.00015 -0.00022 -0.00019 -0.00027 -0.00003 -0.00001 0.00002 0.00004 0.00004 -0.00004 0.00003 -0.00004 0.00007 -0.00001 0.00005 -0.00003 -0.00008 0.00001 0.00000 0.00008 -0.00013 -0.00059 0.00002 -0.00004 0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00017 0.00005 0.00000 -0.00003 0.00005 -0.00003 0.00002 0.00005 -0.00001 0.00000 0.00012 -0.00006 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00006 0.00014 0.00005 0.00029 0.00001 0.00047 -0.00019 0.00001 -0.00058 0.00009 0.00000 0.00014 0.00007 -0.00014 -0.00016 -0.00005 -0.00003 0.00006 0.00006 0.00010 -0.00014 0.00008 0.00000 -0.00008 -0.00003 0.00003 -0.00001 -0.00016 -0.00011 0.00004 0.00014 -0.00008 0.00017 -0.00001 0.00003 -0.00002 0.00000 0.00007 -0.00007 -0.00021 0.00004 -0.00002 0.00018 -0.00004 0.00005 0.00005 -0.00007 0.00002 0.00004 -0.00006 0.00002 0.00004 0.00003 -0.00007 -0.00084 -0.00092 -0.00136 0.00043 0.00031 0.00039 0.00079 -0.00327 -0.00326 -0.00310 0.00099 0.00110 0.00118 0.00003 0.00017 0.00006 -0.00005 0.00009 -0.00002 0.00082 0.00095 0.00084 0.00024 0.00025 0.00010 0.00050 0.00051 0.00036 -0.00005 -0.00003 -0.00018 0.00267 0.00308 0.00200 0.00241 0.00263 0.00304 -0.00002 -0.00006 0.00010 0.00005 0.00001 -0.00009 -0.00011 -0.00020 -0.00050 -0.00052 -0.00067 -0.00035 -0.00037 -0.00052 -0.00060 -0.00063 -0.00077 0.00000 -0.00002 0.00005 0.00003 0.00002 0.00001 0.00012 0.00011 -0.00006 -0.00009 -0.00003 -0.00007 0.00004 0.00008 0.00005 0.00009 3.45063 2.85106 2.68187 2.62563 2.81587 2.36607 2.77310 1.86942 2.90380 2.90565 2.93404 2.08518 2.08489 2.08283 2.08666 2.08495 2.08006 2.67518 2.67512 2.86816 2.08955 2.08550 2.66866 2.06698 2.66964 2.06744 2.10091 2.09730 2.66153 2.06702 2.66151 2.06687 2.07109 2.02522 1.91887 1.93773 1.80079 1.91573 1.96694 1.91367 1.92635 1.90660 1.92109 1.94736 1.90120 1.91387 1.87304 1.93026 1.90359 1.92321 1.89931 1.90034 1.90684 2.14959 1.94816 2.18527 2.07843 2.10098 2.09876 1.87561 1.89316 1.90803 1.94768 1.93855 1.89991 2.09534 2.07603 2.11155 2.09459 2.08758 2.10079 1.87103 1.93575 1.95307 1.89148 1.91306 1.89838 2.07445 2.10780 2.10091 2.07479 2.10567 2.10271 2.07714 2.07771 2.12828 1.13106 -3.04086 -0.98753 1.66907 -1.57966 0.02140 -3.10176 2.95578 -1.21927 0.85014 2.93720 -1.28416 0.83918 0.99626 3.08301 -1.12273 -1.01402 1.07272 -3.13302 3.11606 -1.08039 0.99707 3.13378 -1.06127 1.03180 -1.05811 1.03003 3.12310 1.08793 -3.10712 -1.01405 -1.01197 2.14851 3.13825 0.01554 0.96144 -2.16127 3.05043 -0.06670 0.01583 -3.10130 -3.04990 0.06900 -0.01670 3.10220 -1.33510 2.85770 0.78823 2.87468 0.78430 -1.28517 0.75116 -1.33922 2.87450 -0.00190 -3.13536 3.11472 -0.01874 0.00362 3.13835 -3.11511 0.01962 -3.14135 -0.01143 -0.00787 3.12205 3.14049 0.01058 0.00575 -3.12417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.006948 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.501457e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 6 10 9 11 9 14 32 7 8 9 18 19 20 21 22 23 12 13 14 24 25 15 26 16 27 28 29 17 30 17 31 1.8261 1.509 1.4192 1.3894 1.4901 1.2521 1.4674 0.9893 1.5366 1.5375 1.5526 1.1034 1.1033 1.1022 1.1042 1.1033 1.1007 1.4157 1.4156 1.5177 1.1058 1.1036 1.4122 1.0938 1.4127 1.094 1.1118 1.1098 1.4084 1.0938 1.4084 1.0937 -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 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 A49 A50 A51 A52 A53 A54 6 9 14 2 2 2 7 7 8 6 6 6 18 18 19 6 6 6 21 21 22 3 3 4 2 2 12 3 3 3 14 14 24 10 10 15 10 10 16 5 5 5 11 11 28 12 12 17 13 13 17 1 1 15 2 3 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 10 11 32 7 8 9 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 4 6 6 12 13 13 14 24 25 24 25 25 15 26 26 16 27 27 11 28 29 28 29 29 17 30 30 17 31 31 15 16 16 118.6609 116.029 109.9404 111.007 103.1771 109.7364 112.708 109.6442 110.4047 109.2355 110.07 111.5674 108.9271 109.6649 107.3263 110.5988 109.0697 110.1881 108.8193 108.8757 109.2615 123.1581 111.6215 125.2116 119.0874 120.3755 120.2506 107.4734 108.4761 109.3202 111.586 111.0754 108.8475 120.0543 118.9461 120.9844 120.0113 119.6053 120.3707 107.2141 110.9083 111.9039 108.3637 109.6122 108.7663 118.8547 120.7716 120.372 118.8744 120.6496 120.4748 119.0089 119.0425 121.9453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 6 6 11 11 9 9 9 32 32 32 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 7 7 8 8 2 2 13 13 2 2 12 12 3 3 3 24 24 24 25 25 25 10 10 26 26 10 10 27 27 12 12 30 30 13 13 31 2 2 2 2 2 3 3 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 10 10 9 9 11 11 11 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 9 12 13 4 6 14 24 25 11 28 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 3 4 3 4 3 4 15 26 15 26 16 27 16 27 5 28 29 5 28 29 5 28 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 64.8532 -174.1757 -56.5029 95.6063 -90.5256 1.2039 -177.7627 169.5412 -69.6726 48.8872 168.2326 -73.6402 48.0137 57.08 176.6337 -64.3308 -58.0964 61.4573 -179.5072 178.4902 -61.9561 57.0794 179.5387 -60.8209 59.1121 -60.6537 58.9868 178.9198 62.3362 -178.0233 -58.0903 -58.1348 122.924 179.6937 0.7525 54.9355 -124.0057 174.7777 -3.8181 0.9017 -177.694 -174.7471 3.9582 -0.9506 177.7548 -76.4671 163.7641 45.2008 164.7271 44.9582 -73.6051 43.0728 -76.696 164.7406 -0.1093 -179.6417 178.4574 -1.075 0.206 179.8135 -178.4893 1.1182 -179.9831 -0.65 -0.4488 178.8843 179.9345 0.6016 0.3262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 243.5789999999999 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871789 0.000000 7.071337 2.834227 0.000000 6.472077 3.379735 2.302937 0.000000 9.424272 5.269320 2.803413 4.770802 0.000000 6.635115 1.421146 2.379179 2.433546 4.914609 0.000000 6.547995 2.389960 3.716669 2.782071 6.314971 1.527870 0.000000 8.086722 2.385192 2.813503 3.464922 4.606282 1.525399 2.515412 0.000000 6.562870 2.414263 1.365324 1.225444 4.072038 1.526276 2.512411 2.483758 0.000000 4.501070 1.370718 3.414921 3.516529 5.987390 2.378260 2.866783 3.668466 2.890293 0.000000 7.481853 4.176026 1.431078 2.709754 2.394016 3.707969 4.878186 4.137623 2.367009 4.501915 0.000000 4.000121 2.386612 3.258659 3.576342 5.619602 3.217919 3.926507 4.489480 3.081123 1.389960 3.980782 0.000000 4.000042 2.386884 4.700641 4.317158 7.347076 3.218089 3.046975 4.506131 3.936739 1.390159 5.768519 2.415998 0.000000 8.331412 4.990176 2.400940 4.202248 1.422460 4.764570 6.111475 4.906739 3.665120 5.396645 1.516557 4.755777 6.754051 0.000000 2.703359 3.658418 4.481790 4.418572 6.751320 4.453169 4.872666 5.816889 4.223429 2.407511 4.949611 1.394884 2.789669 5.717377 0.000000 2.703331 3.658704 5.618298 5.037228 8.245103 4.453447 4.196551 5.829867 4.883008 2.407776 6.475328 2.789901 1.394911 7.462575 2.416045 0.000000 1.720928 4.150860 5.528153 5.081085 7.986335 4.956922 4.984133 6.383843 5.001396 2.780142 6.127084 2.416097 2.416028 7.016049 1.394881 1.394967 0.000000 6.755976 2.600314 4.545290 3.863494 7.062356 2.182552 1.095716 2.843112 3.471756 3.109457 5.809717 4.384794 2.962702 6.940748 5.287725 4.184786 5.206229 0.000000 7.445062 3.340019 4.064967 2.865888 6.464391 2.168686 1.096962 2.701882 2.837872 3.914342 5.094997 4.863668 4.113258 6.380783 5.802506 5.189862 5.942328 1.767353 0.000000 5.717651 2.785530 4.021267 2.630655 6.766188 2.204397 1.095159 3.485465 2.724792 2.722202 5.005903 3.625310 2.660292 6.341132 4.308406 3.535293 4.271072 1.774079 1.747728 0.000000 8.799329 3.349983 3.114108 3.436633 4.631783 2.182269 2.833486 1.095215 2.713707 4.528638 4.214931 5.269563 5.321370 5.055479 6.556886 6.598731 7.133167 3.306549 2.577908 3.789986 0.000000 8.412118 2.679719 3.841666 4.378212 5.545168 2.169921 2.728622 1.096168 3.448358 3.981725 5.204180 5.019929 4.578408 5.909625 6.308853 5.963627 6.707120 2.615957 2.954693 3.785477 1.777723 0.000000 8.367123 2.620593 2.559046 3.922538 3.831810 2.181816 3.476555 1.096151 2.787299 3.929100 3.836075 4.529033 4.971295 4.284409 5.916863 6.261955 6.660333 3.802740 3.752212 4.350607 1.774452 1.751446 0.000000 6.707874 4.377312 2.074075 2.681199 3.343638 4.060586 5.065775 4.814808 2.646873 4.361568 1.095437 3.590532 5.546765 2.152444 4.304173 6.033461 5.502919 6.023219 5.375256 4.956802 4.973569 5.846234 4.630668 0.000000 8.216761 4.798073 2.061091 2.678827 2.632945 4.026929 5.023448 4.302350 2.636467 5.219191 1.096105 4.849592 6.398781 2.151220 5.795234 7.142346 6.879934 6.020143 5.002189 5.186205 4.094508 5.398505 4.130266 1.793272 0.000000 4.846228 2.644806 2.612191 3.512212 4.665596 3.324461 4.358768 4.380986 2.882185 2.162225 3.172041 1.084984 3.405238 3.749976 2.142992 3.874503 3.392578 4.930690 5.185349 4.220705 5.110827 5.057821 4.196969 2.842571 4.154142 0.000000 4.848403 2.643137 5.223066 4.768369 7.855637 3.320999 2.832697 4.407798 4.358237 2.161678 6.413844 3.405135 1.085815 7.421825 3.875204 2.145170 3.394323 2.374774 3.850495 2.638872 5.201673 4.241344 5.008484 6.321061 6.950961 4.311763 0.000000 8.828777 6.002162 3.356933 4.828371 2.056111 5.735457 7.006159 5.924393 4.506954 6.296326 2.162335 5.524304 7.625637 1.093749 6.322473 8.222419 7.649774 7.891619 7.217373 7.150990 5.980472 6.951814 5.339838 2.493129 2.509877 4.517151 8.348108 0.000000 7.865035 4.757551 2.645941 4.626249 2.042879 4.851876 6.264032 5.080407 3.942353 5.061805 2.160098 4.307767 6.437042 1.094530 5.231876 7.088902 6.574194 6.994045 6.704389 6.468017 5.447265 5.989752 4.371985 2.513979 3.064099 3.235122 7.161113 1.788093 0.000000 2.866735 4.529861 4.838165 4.902896 6.806627 5.259406 5.792671 6.572970 4.784272 3.387998 5.017988 2.146234 3.876640 5.631238 1.087062 3.406538 2.163433 6.294039 6.661149 5.219916 7.266501 7.157980 6.564135 4.229314 5.900592 2.451864 4.962161 6.078515 5.094431 0.000000 2.866625 4.530171 6.625711 5.871737 9.291132 5.259532 4.754188 6.593250 5.797360 3.388216 7.503292 3.876739 2.146284 8.530964 3.406406 1.086925 2.163408 4.577923 5.686889 4.051584 7.333517 6.608316 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7.627273 4.299974 1.490069 2.743714 2.403124 3.818193 4.967596 4.277326 2.442932 4.573560 0.000000 4.109006 2.443664 3.296445 3.918028 5.906609 3.408697 4.229308 4.559063 3.300460 1.415653 4.076270 0.000000 4.109960 2.459625 4.743568 4.511464 7.654810 3.383351 3.340763 4.639903 4.060468 1.415611 5.843341 2.455037 0.000000 8.479948 5.106104 2.425240 4.217659 1.467443 4.836592 6.168805 4.945235 3.706740 5.486709 1.517697 4.847192 6.855467 0.000000 2.795095 3.736746 4.531564 4.838263 7.013645 4.684921 5.260212 5.930394 4.482469 2.449645 5.041576 1.412180 2.836128 5.803126 0.000000 2.795556 3.747408 5.675056 5.331189 8.542599 4.666398 4.573777 5.993138 5.069727 2.449530 6.557399 2.835458 1.412701 7.566586 2.462991 0.000000 1.826064 4.216919 5.563232 5.448362 8.240900 5.172515 5.376596 6.512052 5.218789 2.800866 6.193663 2.428490 2.429174 7.092291 1.408415 1.408401 0.000000 7.369649 2.726478 4.586227 3.916614 7.175178 2.167015 1.103428 2.784537 3.483650 3.404303 5.901136 4.718551 3.385253 6.995189 5.725580 4.684220 5.686531 0.000000 7.961162 3.464967 4.062885 2.784584 6.412205 2.177619 1.103292 2.823986 2.779761 4.118390 5.104737 5.128463 4.399095 6.344275 6.159380 5.564434 6.320488 1.795709 0.000000 6.242994 2.819241 4.062144 2.742774 6.875879 2.195695 1.102161 3.521007 2.762163 2.868812 5.107084 3.917922 2.836265 6.427045 4.712172 3.856306 4.661400 1.803006 1.776596 0.000000 9.144175 3.378974 3.260771 3.565234 4.747941 2.185839 2.826292 1.104227 2.806586 4.638327 4.430207 5.422045 5.485781 5.136337 6.768426 6.819834 7.348075 3.153634 2.642790 3.838029 0.000000 8.578076 2.603594 3.899885 4.477061 5.773958 2.165562 2.789163 1.103298 3.491132 3.982245 5.330059 5.005116 4.662490 5.940304 6.335416 6.067799 6.759186 2.559158 3.166642 3.798672 1.795157 0.000000 8.468951 2.604113 2.552930 3.929117 4.040093 2.177966 3.508235 1.100695 2.764172 3.929744 3.884037 4.476591 5.048393 4.243936 5.888174 6.335452 6.663165 3.785534 3.827434 4.352870 1.793673 1.797221 0.000000 6.828889 4.491762 2.118339 2.834863 3.371443 4.200583 5.212551 4.965771 2.784343 4.413352 1.105771 3.679485 5.591965 2.181964 4.388208 6.086076 5.550397 6.178993 5.448502 5.118620 5.222308 5.967682 4.663661 0.000000 8.347306 4.903654 2.127521 2.581279 2.536411 4.101701 5.044669 4.484884 2.647498 5.262461 1.103598 4.934933 6.437022 2.173920 5.881892 7.192267 6.928177 6.041915 4.942282 5.215508 4.367659 5.582948 4.246058 1.796972 0.000000 4.981418 2.651111 2.633699 3.835290 4.950151 3.451430 4.576752 4.367061 3.081440 2.167799 3.291572 1.093808 3.437528 3.851412 2.186563 3.928759 3.429646 5.152177 5.362568 4.452702 5.190544 4.956008 4.049577 2.987700 4.269055 0.000000 4.976095 2.688666 5.247952 4.857263 8.151670 3.418461 3.024520 4.526887 4.408492 2.175110 6.467758 3.442375 1.094043 7.508983 3.929827 2.180710 3.426442 2.748727 4.071505 2.642393 5.318954 4.339625 5.111060 6.344921 6.960044 4.332575 0.000000 8.761045 6.054552 3.372579 4.856628 2.133990 5.807460 7.068649 6.021380 4.554804 6.268246 2.145381 5.459640 7.599552 1.111784 6.217386 8.166344 7.540630 7.949363 7.216136 7.221161 6.174973 7.030382 5.351523 2.410341 2.608276 4.473377 8.330249 0.000000 8.058566 4.753645 2.546290 4.654116 2.144818 4.806412 6.244967 4.897171 3.920868 5.098460 2.160067 4.372484 6.499550 1.109837 5.331914 7.185425 6.667732 6.961685 6.593691 6.507430 5.304154 5.777035 4.074686 2.611458 3.075927 3.299069 7.194889 1.806022 0.000000 2.921008 4.623699 4.922329 5.390241 7.077888 5.514924 6.200694 6.698481 5.092209 3.445926 5.151307 2.184319 3.929825 5.747326 1.093818 3.449651 2.176675 6.737492 7.039619 5.662179 7.506793 7.186689 6.530959 4.368784 6.039887 2.534956 5.023441 5.983059 5.249548 0.000000 2.923630 4.637867 6.693943 6.154516 9.594156 5.485540 5.149324 6.794819 5.984196 3.445029 7.585825 3.929108 2.183426 8.638400 3.450301 1.093737 2.177690 5.122943 6.100892 4.370393 7.586732 6.765501 7.230752 7.103136 8.166348 5.022353 2.523481 9.233182 8.275859 4.346742 0.000000 10.317038 6.181825 3.745574 5.629962 0.989257 5.812058 7.194219 5.365456 4.984474 6.898631 3.269025 6.468985 8.294375 2.030317 7.564792 9.179536 8.837720 7.886334 7.242671 7.703239 5.375419 6.261483 4.488672 4.156258 3.507367 5.454977 8.799506 2.499270 2.359502 7.569538 10.246535 0.000000 0.6297419 0.2136310 0.1772239 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= 204 204 204 204 204 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 46761 LenC2= 8262 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1225.76141008403 -1225.77532304100 -0.013912956971 -1226.00994272106 -0.234619680055 -1225.99133267698 0.018610044072 -1226.12573453955 -0.134401862570 -1226.13383499413 -0.008100454573 -1226.13436672249 -0.000531728364 -1226.13456943526 -0.000202712765 -1226.13457533043 -0.000005895177 -1226.13481315265 -0.000237822213 -1226.13481337138 -0.000000218733 -1226.13481339893 -0.000000027552 -1226.13481349689 -0.000000097957 -1226.13481352906 -0.000000032167 -1226.13481352974 -0.000000000680 -1226.13481352980 -0.000000000067 -1226.13481352980 0.000000000001 -1226.13481352980 0.000000000003 -1226.13481353 18 1.222549124987e+03 -5.597978707197e+03 1.792649610361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.12252000e-01 -6.09326802e-01 3.86176516e-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 28 29 30 31 32 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037898986 -0.024170545 -0.012643882 0.008836528 0.001578790 0.046530921 -0.003046940 0.005115547 0.018537591 -0.002641728 -0.011595834 -0.038852570 0.016870843 0.024246424 -0.000873923 0.010020159 0.023415912 -0.018035611 0.003933235 0.008070861 -0.016868250 0.003815114 0.001957700 0.012216386 -0.001484097 0.017361872 0.019418757 -0.004254684 -0.002746008 -0.002826168 0.016653554 -0.020369139 -0.006321783 0.001708472 -0.014268174 0.000782305 -0.013385051 0.007103427 0.001699803 -0.012937068 -0.001406154 0.000581827 0.001741076 -0.011630818 0.000110487 -0.009594214 0.007526997 -0.000083765 0.024292828 0.014674009 0.006949694 0.000801033 0.002042702 0.006261887 0.003626639 0.002132119 -0.003134770 -0.002213128 -0.004381513 -0.001279489 0.002077695 0.001076496 -0.004935894 -0.004418563 0.005469073 -0.000046852 0.001413313 -0.006013959 0.000056407 -0.003692968 -0.004265960 -0.005818679 0.002523966 -0.000355803 -0.006688600 0.006516215 0.000266540 0.001727437 0.002018523 0.004672492 0.001133387 -0.003739180 -0.010851597 -0.010325224 -0.012570729 -0.007331987 0.003286343 -0.001762371 -0.005396541 -0.000953540 -0.005540973 0.000915349 -0.001210336 0.012331486 -0.002842277 0.011606108 0.046530921 0.011752291 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.15985858918 -1226.15989886325 -0.000040274067 -1226.15989783552 0.000001027727 -1226.15989935429 -0.000001518770 -1226.15989943046 -0.000000076165 -1226.15989949436 -0.000000063903 -1226.15989949570 -0.000000001344 -1226.15989949576 -0.000000000060 -1226.15989949580 -0.000000000036 -1226.15989950 9 1.221237406598e+03 -5.525369989660e+03 1.757246877217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22402 0.97453 1.01052 1.08734 0.92806 1.78928 1.79674 1.80154 0.22838 0.22777 0.22796 0.75162 0.84681 0.90200 0.70837 0.84755 0.96371 1.13237 0.85935 0.94246 0.92683 1.06454 1.25142 1.10160 0.25194 0.39032 0.37747 1.13240 0.85925 0.94992 0.91045 1.17940 1.04760 1.18918 0.37733 0.22952 0.38653 1.13254 0.85913 0.97773 0.85605 1.08137 1.23865 1.05396 0.39086 0.41629 0.21105 1.13237 0.85949 0.94624 0.91569 1.05137 1.21029 1.17156 0.30159 0.47029 0.39178 1.17456 0.81374 0.74969 0.51083 0.81134 0.85789 0.81091 0.00893 0.03734 0.03589 1.17421 0.81429 0.72505 0.70333 0.92170 0.89104 0.91103 0.21115 0.18167 0.17072 1.17422 0.81425 0.72667 0.70360 0.88746 0.92816 0.90435 0.15451 0.21883 0.18522 1.17466 0.81384 0.80642 0.26291 0.74680 0.82898 0.85457 0.15382 0.06520 0.06212 1.17445 0.81399 0.77050 0.33715 0.82760 0.89387 0.80914 -0.01705 -0.08968 0.18063 1.17441 0.81414 0.75174 0.60105 0.91780 0.77665 0.89561 0.14016 0.06990 0.09856 1.17438 0.81405 0.75534 0.53938 0.92981 0.90929 0.77784 0.11935 0.06089 0.23738 1.17439 0.81407 0.75513 0.53570 0.89515 0.94521 0.77548 0.01296 0.17242 0.23352 1.17440 0.81426 0.74506 0.61289 0.77259 0.88286 0.93554 0.06650 0.13912 0.17214 1.17438 0.81411 0.75363 0.52038 0.88720 0.94975 0.77927 -0.07000 0.16815 0.21522 1.17438 0.81411 0.75368 0.52361 0.93585 0.89868 0.78144 0.15361 -0.07002 0.22945 1.17450 0.81401 0.75102 0.64700 0.81108 0.89062 0.83075 -0.01626 -0.02462 0.23185 0.50909 0.27269 0.50683 0.25841 0.50912 0.24186 0.50800 0.27922 0.50803 0.26222 0.50670 0.23232 0.51054 0.27390 0.50690 0.23228 0.51070 0.23136 0.51195 0.23705 0.51245 0.29360 0.51108 0.28076 0.51164 0.23443 0.51124 0.23275 0.48921 0.15892 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 28 29 30 31 32 Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060047 -0.298305 -0.261586 -0.217631 -0.450693 0.188888 -0.704194 -0.697272 0.230687 0.299396 -0.240018 -0.317731 -0.314037 -0.315344 -0.192091 -0.194790 -0.109967 0.218217 0.234759 0.249019 0.212784 0.229746 0.260977 0.215565 0.260816 0.257940 0.250995 0.193954 0.208160 0.253931 0.256009 0.351865 0.00000 9.48520875e-01 -3.71946534e-01 6.34966440e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4109 -0.9454 1.6139 3.0514 -108.5062 -90.4727 -115.0719 -15.5133 7.3002 -3.6867 -3.8226 14.2109 -10.3883 -15.5133 7.3002 -3.6867 138.0484 30.7495 27.7843 65.7498 13.3748 38.8942 44.0392 2.7159 8.6640 -9.6658 -5383.0628 -1761.1612 -540.9540 -555.3752 206.8273 -299.9711 -9.6945 37.0374 -1.6606 -1083.8691 -928.0854 -387.8503 -83.8020 19.2460 -108.0267 0 -1226.1598995 5.313E-9 2.428E-5 -2.8420149,10.5654634,-7.7234485,-11.5337723,5.4275496,-2.7409507 C01 [X(C12H15Cl1O4)] 0.9485209 -0.3719465 0.6349664 @ 0.000047413 0.000028223 0.000012258 0.000036503 0.000011445 -0.000028449 -0.000055795 0.000031923 0.000014611 -0.000004021 0.000005171 -0.000037976 0.000011485 0.000055945 -0.000004686 -0.000085209 -0.000000218 0.000033605 0.000031400 0.000004206 0.000005047 0.000030927 -0.000001061 -0.000003746 0.000049751 -0.000020550 0.000046625 0.000023749 0.000008946 0.000003193 0.000022775 -0.000029211 -0.000070395 -0.000002318 -0.000006533 -0.000000614 -0.000012782 -0.000002731 0.000001018 -0.000011216 -0.000053082 0.000012939 0.000015552 0.000018439 0.000005375 0.000024897 0.000004778 0.000008758 -0.000087147 -0.000065588 -0.000025408 -0.000010176 0.000002117 0.000001010 -0.000006033 -0.000005649 -0.000003309 -0.000011789 0.000002701 -0.000006353 -0.000012215 0.000004553 -0.000005240 -0.000014205 -0.000003660 0.000009198 0.000002322 0.000000754 0.000008116 -0.000002025 0.000011494 0.000009482 0.000002031 0.000007838 0.000003006 -0.000001120 -0.000007853 0.000000727 -0.000005711 0.000001812 0.000001420 0.000004375 0.000003075 0.000008879 -0.000001846 0.000013506 0.000001105 0.000007084 -0.000008040 0.000000911 -0.000005295 0.000002656 0.000001068 0.000018640 -0.000015407 -0.000002175 243.5789999999999 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000169336 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.5789999999999 0 1 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6079.inp" -scrdir="/scratch/" chk=000169336-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 000169336 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 35 16 16 16 16 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000162 0.000046 0.090847 0.030342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.445680e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.7257870952 208 480 208 68 68 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 32 32 32 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 0 0 0 0 0 243.5789999999999 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042524 0.000000 7.202220 2.893975 0.000000 6.965101 3.520646 2.324079 0.000000 9.739212 5.604354 2.968095 4.688779 0.000000 6.964754 1.509027 2.435344 2.494010 5.094318 0.000000 7.066933 2.510151 3.763464 2.823222 6.410126 1.536618 0.000000 8.330959 2.387241 2.893023 3.559708 4.791175 1.537514 2.559144 0.000000 6.894935 2.504018 1.389444 1.252086 4.133583 1.552600 2.525042 2.537531 0.000000 4.626930 1.419171 3.436502 3.708541 6.287972 2.519029 3.098535 3.735454 3.007236 0.000000 7.627273 4.299974 1.490068 2.743714 2.403124 3.818192 4.967596 4.277326 2.442932 4.573560 0.000000 4.109005 2.443665 3.296446 3.918029 5.906609 3.408697 4.229308 4.559063 3.300461 1.415654 4.076270 0.000000 4.109960 2.459625 4.743568 4.511465 7.654809 3.383350 3.340763 4.639902 4.060468 1.415611 5.843341 2.455038 0.000000 8.479948 5.106104 2.425239 4.217659 1.467442 4.836591 6.168804 4.945234 3.706739 5.486708 1.517697 4.847192 6.855467 0.000000 2.795095 3.736747 4.531565 4.838264 7.013646 4.684921 5.260212 5.930394 4.482470 2.449645 5.041576 1.412179 2.836128 5.803126 0.000000 2.795556 3.747408 5.675056 5.331189 8.542599 4.666398 4.573777 5.993138 5.069727 2.449530 6.557399 2.835458 1.412701 7.566586 2.462991 0.000000 1.826064 4.216919 5.563232 5.448362 8.240899 5.172515 5.376595 6.512051 5.218789 2.800866 6.193663 2.428489 2.429174 7.092291 1.408414 1.408401 0.000000 7.369650 2.726477 4.586227 3.916613 7.175177 2.167015 1.103429 2.784536 3.483650 3.404303 5.901136 4.718551 3.385253 6.995188 5.725580 4.684221 5.686531 0.000000 7.961162 3.464968 4.062885 2.784584 6.412205 2.177619 1.103292 2.823987 2.779760 4.118391 5.104737 5.128464 4.399096 6.344274 6.159380 5.564434 6.320487 1.795710 0.000000 6.242994 2.819241 4.062144 2.742775 6.875878 2.195694 1.102161 3.521007 2.762163 2.868812 5.107084 3.917922 2.836264 6.427044 4.712172 3.856306 4.661400 1.803005 1.776596 0.000000 9.144176 3.378974 3.260771 3.565234 4.747941 2.185839 2.826292 1.104228 2.806586 4.638327 4.430207 5.422046 5.485782 5.136337 6.768426 6.819834 7.348075 3.153633 2.642790 3.838029 0.000000 8.578076 2.603594 3.899886 4.477061 5.773958 2.165563 2.789163 1.103298 3.491132 3.982244 5.330059 5.005117 4.662490 5.940303 6.335416 6.067798 6.759185 2.559157 3.166642 3.798672 1.795158 0.000000 8.468952 2.604113 2.552930 3.929117 4.040093 2.177966 3.508234 1.100694 2.764172 3.929744 3.884037 4.476591 5.048393 4.243936 5.888174 6.335451 6.663164 3.785533 3.827434 4.352869 1.793672 1.797221 0.000000 6.828890 4.491763 2.118340 2.834864 3.371443 4.200583 5.212550 4.965771 2.784343 4.413353 1.105771 3.679485 5.591966 2.181964 4.388208 6.086076 5.550397 6.178993 5.448502 5.118620 5.222308 5.967682 4.663661 0.000000 8.347307 4.903655 2.127521 2.581280 2.536410 4.101702 5.044669 4.484885 2.647498 5.262462 1.103598 4.934934 6.437022 2.173920 5.881893 7.192267 6.928177 6.041915 4.942283 5.215508 4.367660 5.582949 4.246058 1.796972 0.000000 4.981418 2.651112 2.633699 3.835291 4.950151 3.451431 4.576752 4.367061 3.081441 2.167799 3.291571 1.093808 3.437529 3.851411 2.186563 3.928759 3.429646 5.152177 5.362568 4.452702 5.190544 4.956008 4.049577 2.987700 4.269055 0.000000 4.976096 2.688666 5.247953 4.857263 8.151670 3.418461 3.024520 4.526887 4.408493 2.175111 6.467758 3.442376 1.094043 7.508983 3.929828 2.180710 3.426442 2.748727 4.071506 2.642393 5.318954 4.339625 5.111060 6.344921 6.960044 4.332576 0.000000 8.761045 6.054553 3.372579 4.856628 2.133990 5.807460 7.068648 6.021381 4.554804 6.268247 2.145381 5.459640 7.599552 1.111784 6.217386 8.166345 7.540630 7.949363 7.216136 7.221161 6.174973 7.030383 5.351523 2.410341 2.608276 4.473377 8.330250 0.000000 8.058566 4.753645 2.546290 4.654117 2.144818 4.806412 6.244966 4.897171 3.920868 5.098460 2.160067 4.372484 6.499550 1.109837 5.331914 7.185425 6.667731 6.961684 6.593691 6.507430 5.304154 5.777035 4.074686 2.611459 3.075928 3.299068 7.194889 1.806022 0.000000 2.921008 4.623700 4.922330 5.390242 7.077888 5.514924 6.200694 6.698481 5.092210 3.445926 5.151307 2.184319 3.929825 5.747326 1.093819 3.449651 2.176675 6.737492 7.039619 5.662179 7.506794 7.186689 6.530960 4.368784 6.039887 2.534956 5.023442 5.983059 5.249548 0.000000 2.923630 4.637867 6.693943 6.154517 9.594156 5.485540 5.149325 6.794819 5.984196 3.445030 7.585824 3.929108 2.183426 8.638399 3.450301 1.093737 2.177689 5.122944 6.100892 4.370393 7.586732 6.765501 7.230752 7.103136 8.166349 5.022353 2.523482 9.233182 8.275859 4.346742 0.000000 10.317038 6.181825 3.745574 5.629962 0.989257 5.812058 7.194218 5.365456 4.984474 6.898631 3.269024 6.468985 8.294375 2.030316 7.564792 9.179535 8.837720 7.886333 7.242671 7.703239 5.375419 6.261483 4.488672 4.156258 3.507366 5.454977 8.799506 2.499269 2.359502 7.569538 10.246535 0.000000 C12H15ClO4 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 0 0 0 0 0 243.5789999999999 AuxInfo=1/0/N:7,8,15,16,12,13,14,11,17,10,9,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:32ClOOO1OCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2;s6;s6;s3s4s6;s2;s3;s10;s10;s5s11;s12;s13;s1s15s16;s7;s7;s7;s8;s8;s8;s11;s11;s12;s13;s14;s14;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6297419 0.2136310 0.1772239 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= 9316 NPrTT= 46761 LenC2= 8262 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.93D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1225.80591053015 -1225.77584730215 0.030063227995 -1226.00749922724 -0.231651925083 -1226.01215688931 -0.004657662073 -1226.14364111966 -0.131484230347 -1226.15891842071 -0.015277301055 -1226.15961811384 -0.000699693123 -1226.15985769118 -0.000239577339 -1226.15987164449 -0.000013953309 -1226.15980252800 0.000069116481 -1226.15980232828 0.000000199727 -1226.15980272131 -0.000000393033 -1226.15980281596 -0.000000094652 -1226.15980287041 -0.000000054444 -1226.15980287420 -0.000000003799 -1226.15980287443 -0.000000000226 -1226.15980287445 -0.000000000024 -1226.15980287443 0.000000000028 -1226.15980287 18 1.221237486321e+03 -5.525369676086e+03 1.757246599795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811789. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 2.72D+02 7.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 8.71D+01 3.40D+00. 96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 4.67D-01 1.53D-01. 96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 4.60D-04 3.26D-03. 67 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 1.19D-07 3.04D-05. 6 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 1.31D-11 3.73D-07. 1 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 2.69D-15 4.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.832 -13.130 159.063 15.144 1.612 101.561 306.817 -23.007 280.708 40.600 3.688 190.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2077.600S Fri Sep 8 00:17:08 2017 -100.70318 -18.81439 -18.78171 -18.77147 -18.76940 -10.03309 -9.98669 -9.97020 -9.96921 -9.96580 -9.96530 -9.92663 -9.92652 -9.92187 -9.92055 -9.89252 -9.89209 -9.18220 -7.00795 -6.99422 -6.99392 -1.01864 -0.95409 -0.94371 -0.93392 -0.81151 -0.76457 -0.73604 -0.70826 -0.69644 -0.66006 -0.63180 -0.60510 -0.57164 -0.55994 -0.54367 -0.51221 -0.49350 -0.48566 -0.44652 -0.43849 -0.42851 -0.42082 -0.41383 -0.40736 -0.40132 -0.39376 -0.38734 -0.38507 -0.35966 -0.35940 -0.35270 -0.34679 -0.34098 -0.33437 -0.33184 -0.32428 -0.31647 -0.30342 -0.29187 -0.27766 -0.26981 -0.26634 -0.24545 -0.24330 -0.23144 -0.22212 -0.21448 -0.06732 -0.05362 -0.04753 -0.01583 0.02501 0.04268 0.06632 0.06960 0.07992 0.09109 0.10381 0.10671 0.11631 0.12383 0.12596 0.13626 0.13948 0.14769 0.15242 0.15653 0.16207 0.16678 0.17707 0.18161 0.19205 0.19831 0.20118 0.20544 0.21111 0.21929 0.23128 0.23698 0.24443 0.26140 0.26915 0.27042 0.28634 0.29610 0.30451 0.31330 0.32000 0.32512 0.33439 0.33757 0.34209 0.34392 0.35459 0.36215 0.36997 0.37444 0.38685 0.38860 0.39873 0.40370 0.41035 0.42119 0.42740 0.43496 0.45275 0.46167 0.47354 0.47978 0.49921 0.52095 0.53122 0.54000 0.54867 0.60405 0.60760 0.61245 0.62760 0.63191 0.64132 0.67966 0.68793 0.69739 0.72296 0.72792 0.73738 0.76525 0.78072 0.79689 0.82200 0.84357 0.86196 0.87482 0.88703 0.89268 0.90343 0.91440 0.93112 0.94635 0.95846 0.99420 0.99517 1.02638 1.03312 1.05196 1.05873 1.07377 1.08249 1.08757 1.11088 1.12896 1.13559 1.16325 1.17206 1.20377 1.22003 1.24842 1.32257 1.32888 1.34650 1.38014 1.46085 1.63669 1.67924 1.76403 1.80393 5.87469 5.90571 5.90946 8.79602 22.25665 22.41455 22.46379 22.50155 22.56064 22.56979 22.57940 22.61086 22.63594 22.65434 22.67268 22.76349 41.45915 41.51071 41.55225 41.57876 217.69677 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 28 29 30 31 32 Cl O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.060092 -0.298366 -0.261647 -0.217689 -0.450687 0.188716 -0.704069 -0.697163 0.230889 0.299577 -0.240082 -0.317658 -0.314165 -0.315380 -0.192116 -0.194807 -0.109932 0.218227 0.234742 0.248984 0.212774 0.229742 0.260969 0.215568 0.260821 0.257914 0.251005 0.193955 0.208174 0.253917 0.256006 0.351873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O C C C C C C C C C C C C -0.060092 -0.298366 -0.261647 -0.217689 -0.098814 0.188716 -0.002116 0.006323 0.230889 0.299577 0.236306 -0.059744 -0.063160 0.086749 0.061801 0.061199 -0.109932 0.00000 -9.04963714e-01 -4.77456001e-01 -6.27887098e-01 1.92831821e+02 -1.31298766e+01 1.59063233e+02 1.51435858e+01 1.61159402e+00 1.01560603e+02 -8.3793 -6.5363 -4.7160 -0.0029 -0.0024 -0.0021 9.5786 17.4986 33.0412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1066 17.0838 33.0244 50.1964 60.9781 72.6546 106.5304 143.2208 169.1971 193.0454 203.6055 218.4138 234.3369 247.6728 269.8491 278.8811 289.1000 315.3837 331.7539 371.9619 405.6602 417.1387 431.1044 448.7017 490.5919 509.0295 558.8449 623.3125 631.5376 697.3444 717.6302 737.8573 796.1583 817.0176 826.0800 838.6635 854.3279 863.4326 930.0851 941.8978 944.2373 956.7016 995.6079 999.9852 1007.7721 1045.6832 1061.8016 1065.1947 1092.0283 1105.7040 1142.9755 1157.2022 1190.1657 1191.0210 1221.9760 1228.1271 1244.7302 1260.2891 1277.0279 1356.5741 1357.6141 1378.7050 1389.7627 1395.0355 1417.2668 1448.3048 1450.3116 1458.9499 1462.0275 1463.3042 1466.6695 1480.7418 1582.1056 1588.5439 1621.0190 2947.1983 3001.4575 3003.0530 3004.3033 3019.1319 3090.1985 3098.4296 3104.8786 3111.1711 3126.3883 3157.3465 3157.6809 3175.7333 3179.4881 3583.7350 5.2476 4.2402 9.0443 4.8482 6.3423 4.7804 4.5855 3.8974 4.3254 1.0370 1.1543 3.8070 1.5558 2.0545 4.5891 2.8309 3.9591 4.0258 3.1639 4.1368 5.1578 3.0398 4.3168 3.1420 3.9771 3.4656 3.4767 7.1175 4.8692 5.4564 5.2016 3.6029 4.3950 1.2542 3.7886 1.9584 2.8627 3.5151 1.9169 1.6860 1.3721 1.3504 3.9679 1.5670 1.8913 2.4837 1.9451 2.5195 1.3428 3.2884 2.4609 1.2971 2.2519 1.2542 1.2560 2.8962 3.2872 1.1283 1.2553 1.5757 3.8400 1.2300 3.5083 1.2302 1.5554 1.0775 1.0572 1.0585 1.3439 1.6275 1.0562 1.0582 8.0917 6.4838 10.9038 1.0574 1.0354 1.0969 1.0357 1.0662 1.1052 1.1001 1.0991 1.1011 1.1003 1.0884 1.0887 1.0969 1.0977 1.0667 0.0003 0.0007 0.0058 0.0072 0.0139 0.0149 0.0307 0.0471 0.0730 0.0228 0.0282 0.1070 0.0503 0.0743 0.1969 0.1297 0.1950 0.2359 0.2052 0.3372 0.5001 0.3116 0.4727 0.3727 0.5640 0.5291 0.6397 1.6293 1.1442 1.5633 1.5783 1.1557 1.6414 0.4933 1.5233 0.8116 1.2310 1.5440 0.9770 0.8813 0.7208 0.7282 2.3173 0.9232 1.1317 1.6001 1.2921 1.6843 0.9435 2.3687 1.8942 1.0234 1.8794 1.0482 1.1050 2.5737 3.0007 1.0559 1.2061 1.7085 4.1699 1.3776 3.9924 1.4105 1.8407 1.3317 1.3102 1.3274 1.6925 2.0533 1.3386 1.3670 11.9333 9.6400 16.8812 5.4113 5.4955 5.8286 5.5076 5.7261 6.2181 6.2224 6.2428 6.2795 6.3367 6.3930 6.3961 6.5177 6.5378 8.0717 1.1358 0.9703 0.4319 0.6755 1.5455 3.5201 3.6068 8.8540 2.5942 1.7787 152.1872 4.0768 1.7519 11.1938 6.0303 2.7982 11.9830 5.0278 4.2299 3.7380 6.2603 0.0981 6.6317 19.7400 9.9195 23.4216 10.9374 0.9258 35.3625 14.4225 6.7829 5.0725 8.3141 0.2363 13.5379 43.7370 23.6227 84.8301 10.1737 5.9473 3.2047 0.2376 49.6449 2.2782 20.3373 19.4900 51.0773 58.0873 39.1612 260.2108 189.0001 8.0664 57.7460 2.2624 18.8010 21.1391 20.2760 19.6016 1.2703 1.4769 0.1661 25.0996 1.3944 35.5716 0.4029 8.1143 15.7484 1.9610 79.4172 94.6075 4.8955 21.9379 0.4569 4.3881 151.9913 57.4580 6.8338 31.5846 18.7528 40.6274 16.7125 2.9996 35.8400 18.6840 11.6282 4.7801 1.0332 7.5720 0.3869 6.4615 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.10 0.02 0.02 -0.06 0.00 -0.01 -0.07 -0.05 -0.01 -0.11 -0.03 -0.19 0.22 0.11 0.01 -0.08 0.00 0.01 -0.09 0.02 0.02 -0.05 0.00 0.00 -0.09 -0.02 0.03 -0.03 0.00 -0.06 -0.07 -0.08 0.05 -0.03 0.09 0.03 0.01 -0.08 -0.24 0.07 -0.06 0.07 0.01 0.10 0.05 0.05 -0.08 0.07 0.05 0.01 0.01 -0.08 0.04 0.02 -0.11 0.03 0.02 -0.11 0.00 0.01 -0.07 0.00 0.02 -0.04 0.02 0.02 -0.04 -0.02 -0.07 -0.18 -0.20 0.06 -0.06 0.01 0.05 -0.06 0.16 0.01 0.01 -0.15 -0.30 0.06 -0.11 -0.34 0.08 -0.12 0.09 0.01 0.17 0.05 0.08 -0.14 -0.31 0.31 0.13 -0.05 -0.03 0.05 0.02 0.05 -0.03 0.05 -0.02 -0.05 0.11 -0.04 -0.05 -0.04 0.06 0.23 -0.02 0.01 -0.04 -0.08 0.04 -0.04 -0.03 -0.05 -0.06 0.05 -0.02 -0.05 0.01 0.03 -0.02 0.13 -0.06 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