Gaussian 09 GINC-KIMIK2030 CBGUSER 000284403 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.19159999999988 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-748.inp" -scrdir="/scratch/" chk=000284403.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284403 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 32 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 31.9720718 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 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 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 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 5 6 12 28 8 10 12 17 18 8 9 13 19 11 14 11 20 21 22 23 15 24 16 25 16 26 27 1.4666 1.4484 1.7344 1.7612 1.4194 1.0088 1.3731 1.4232 1.5307 1.116 1.1051 1.4294 1.4205 1.4321 1.0975 1.4315 1.4318 1.3722 1.0949 1.0896 1.1093 1.1064 1.3716 1.0903 1.3721 1.0893 1.427 1.0895 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 12 1 1 8 1 1 1 12 12 17 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 4 4 4 6 6 22 7 7 15 9 9 16 13 13 16 14 14 15 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 28 8 10 10 12 17 18 17 18 18 9 13 13 7 19 19 11 14 14 11 20 20 10 21 21 6 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 119.6352 107.6373 106.9576 109.2677 108.0495 104.2245 111.4075 120.5779 118.8999 120.5045 111.4371 110.1333 112.988 108.1412 110.4535 103.2911 119.1072 121.5553 119.3372 120.4192 120.954 118.6237 119.1684 119.0893 121.7414 120.3351 119.0846 120.5686 120.4377 118.7244 120.8347 111.6027 103.0023 109.7547 110.9584 111.832 109.3269 120.3315 118.7147 120.9536 120.3022 118.7145 120.9831 120.3255 120.9625 118.7119 120.6134 120.8137 118.5728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 28 28 28 1 1 10 10 1 1 8 8 1 1 1 17 17 17 18 18 18 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 5 5 20 20 7 7 24 24 9 9 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 8 10 8 10 8 10 12 17 18 12 17 18 12 17 18 6 22 23 7 19 7 19 11 20 11 20 4 22 23 4 22 23 4 22 23 5 19 5 19 11 14 11 14 15 24 15 24 10 21 10 21 16 25 16 25 9 21 9 21 16 26 16 26 15 27 15 27 14 27 14 27 17.4089 -161.067 148.7692 -29.7067 -95.9398 85.5843 -28.8146 91.1997 -153.8703 -158.8361 -38.8218 76.1082 85.0188 -154.9669 -40.037 -62.2153 178.6888 62.3401 179.6448 -1.0091 -1.9039 177.4422 -179.7125 1.5235 1.8105 -176.9535 66.2409 -179.5036 -57.1436 -54.9424 59.3131 -178.3269 -167.3009 -53.0454 69.3146 0.761 -178.6002 -179.4377 1.2011 0.4808 -179.8649 -179.3249 0.3294 179.9214 -0.2378 -0.2778 179.5631 -0.5778 178.7725 179.7774 -0.8723 -0.1825 179.9784 179.4626 -0.3766 -0.545 -179.8815 178.2004 -1.136 0.0725 179.9506 -179.7647 0.1134 -0.0233 -179.9172 179.8121 -0.0818 0.0799 179.9761 -179.8009 0.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 7014 LenP2D= 23101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00792 0.01223 0.01702 0.01721 0.01736 0.01758 0.01922 0.01934 0.01970 0.02034 0.02070 0.02092 0.02120 0.02153 0.02184 0.02273 0.02307 0.02336 0.04286 0.04710 0.05610 0.06180 0.08026 0.08674 0.09270 0.11368 0.11881 0.12314 0.13410 0.14987 0.15935 0.15991 0.15995 0.16000 0.16002 0.16011 0.16088 0.18662 0.20023 0.21198 0.22001 0.22291 0.22775 0.24156 0.24455 0.24597 0.24942 0.25751 0.26170 0.28855 0.32007 0.32797 0.32986 0.33151 0.33960 0.34245 0.34760 0.34787 0.34860 0.34878 0.34902 0.37040 0.38613 0.39030 0.39821 0.40526 0.41243 0.42021 0.44715 0.47571 0.48419 0.48644 0.49712 0.49929 0.52967 0.57941 0.90960 RFO step: Lambda=-2.63117040D-08. 1 2 0.00053504 0.00000019 0.00000012 0.00000003 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 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 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 D71 3.13209 3.08664 3.57229 3.68744 2.74704 1.90001 2.62054 2.68721 2.89743 2.08278 2.08384 2.71037 2.74344 2.70920 2.07181 2.71421 2.70923 2.63820 2.06870 2.07092 2.08883 2.10307 2.63888 2.07096 2.63952 2.07152 2.70576 2.06935 2.06968 2.13310 1.85250 1.83516 1.88965 1.88500 1.85033 1.86686 2.05884 2.05373 2.16947 1.91726 1.78159 1.82145 1.96515 2.00662 1.95177 2.07721 2.12333 2.08264 2.06692 2.10137 2.11438 2.08461 2.07341 2.12507 2.05370 2.09865 2.13017 2.11403 2.07663 2.09247 1.96212 1.85085 1.95911 1.88209 1.92906 1.87515 2.10231 2.07764 2.10324 2.10583 2.07706 2.10029 2.10011 2.09672 2.08636 2.10206 2.09614 2.08499 0.26647 -2.82607 2.58504 -0.50749 -1.67912 1.51154 -0.58232 1.50628 -2.74237 -2.88562 -0.79701 1.23752 1.37539 -2.81919 -0.78466 -1.00539 -3.05805 1.18245 -3.11773 -0.01051 -0.02874 3.07849 3.11894 0.01579 0.02980 -3.07335 1.20503 -3.04410 -0.99911 -0.76769 1.26636 -2.97183 -3.03047 -0.99642 1.04858 0.00600 -3.10096 -3.13952 0.03671 0.01388 3.14111 -3.12388 0.00335 -3.14109 -0.00162 -0.00343 3.13604 -0.01288 3.11686 -3.13967 -0.00993 -0.00066 -3.13916 3.12622 -0.01228 -0.00787 -3.13749 3.09455 -0.03508 0.00078 3.14092 -3.13866 0.00148 -0.00201 -3.14082 3.13644 -0.00236 0.00198 3.14081 -3.13816 0.00066 -0.00003 0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 0.00033 -0.00013 -0.00005 -0.00003 -0.00005 -0.00002 0.00001 -0.00002 0.00000 0.00010 -0.00009 0.00002 -0.00002 0.00004 0.00008 0.00003 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00007 0.00001 0.00000 0.00007 -0.00008 0.00011 0.00008 -0.00016 -0.00003 -0.00003 -0.00012 -0.00005 0.00016 -0.00004 0.00002 -0.00011 -0.00003 0.00007 0.00007 -0.00002 0.00000 0.00001 -0.00010 0.00009 0.00001 0.00009 0.00001 -0.00009 -0.00008 0.00005 0.00003 -0.00005 -0.00006 0.00010 -0.00004 0.00007 0.00011 0.00000 -0.00007 -0.00007 0.00000 -0.00002 0.00003 0.00000 -0.00005 0.00005 0.00000 0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00021 -0.00012 -0.00013 -0.00003 -0.00029 -0.00020 -0.00034 -0.00038 -0.00033 -0.00039 -0.00043 -0.00039 -0.00039 -0.00043 -0.00039 0.00009 0.00007 0.00005 0.00003 0.00005 -0.00007 -0.00006 -0.00008 -0.00009 0.00002 0.00002 0.00005 0.00011 -0.00001 0.00006 0.00012 0.00001 -0.00007 -0.00001 -0.00013 0.00008 0.00006 0.00007 0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00007 0.00006 0.00009 0.00002 0.00000 -0.00001 0.00003 -0.00008 0.00000 -0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00019 -0.00019 -0.00012 -0.00012 -0.00016 -0.00017 -0.00025 -0.00029 -0.00033 -0.00025 -0.00029 -0.00033 -0.00026 -0.00029 -0.00034 0.00005 0.00001 0.00005 0.00013 0.00001 0.00014 0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00003 0.00005 0.00005 0.00011 0.00013 0.00013 0.00008 0.00011 0.00010 -0.00014 -0.00002 -0.00013 -0.00001 0.00006 0.00001 0.00005 -0.00001 -0.00011 0.00001 -0.00010 0.00003 0.00004 -0.00006 0.00009 -0.00001 0.00007 0.00001 0.00001 -0.00005 -0.00005 0.00005 -0.00008 0.00002 0.00014 0.00007 0.00001 -0.00006 -0.00003 -0.00005 0.00003 0.00001 -0.00008 -0.00006 -0.00001 0.00002 -0.00005 0.00010 0.00030 -0.00016 -0.00006 -0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00002 0.00008 -0.00011 0.00003 -0.00002 0.00004 0.00008 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00005 0.00001 0.00008 0.00001 0.00000 0.00013 -0.00009 0.00007 0.00009 -0.00023 0.00003 0.00006 -0.00010 -0.00005 0.00015 -0.00002 -0.00005 -0.00011 -0.00003 0.00013 0.00005 -0.00001 -0.00001 0.00002 -0.00010 0.00008 0.00002 0.00009 0.00001 -0.00010 -0.00007 0.00003 0.00004 -0.00005 -0.00006 0.00011 -0.00006 0.00008 0.00009 0.00004 -0.00005 -0.00009 -0.00001 -0.00003 0.00004 -0.00001 -0.00006 0.00008 0.00001 0.00004 -0.00005 -0.00001 0.00007 -0.00006 -0.00040 -0.00031 -0.00025 -0.00016 -0.00045 -0.00036 -0.00059 -0.00066 -0.00067 -0.00064 -0.00072 -0.00072 -0.00065 -0.00072 -0.00073 0.00015 0.00009 0.00010 0.00017 0.00006 0.00006 -0.00004 -0.00012 -0.00009 -0.00002 0.00001 0.00007 0.00016 0.00004 0.00017 0.00025 0.00013 0.00001 0.00009 -0.00003 -0.00007 0.00004 -0.00006 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00007 0.00003 -0.00006 0.00005 0.00002 -0.00007 0.00006 -0.00003 0.00006 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00006 0.00004 0.00010 0.00005 0.00000 -0.00005 -0.00002 -0.00004 0.00003 0.00002 -0.00007 -0.00005 -0.00002 0.00000 3.13204 3.08674 3.57258 3.68728 2.74698 1.89998 2.62050 2.68719 2.89749 2.08276 2.08383 2.71045 2.74333 2.70924 2.07179 2.71426 2.70931 2.63822 2.06870 2.07091 2.08881 2.10309 2.63885 2.07097 2.63947 2.07153 2.70584 2.06936 2.06968 2.13323 1.85241 1.83523 1.88974 1.88478 1.85036 1.86691 2.05874 2.05368 2.16962 1.91725 1.78153 1.82134 1.96512 2.00675 1.95182 2.07720 2.12332 2.08266 2.06682 2.10145 2.11440 2.08470 2.07343 2.12497 2.05363 2.09868 2.13021 2.11398 2.07657 2.09258 1.96206 1.85092 1.95920 1.88212 1.92900 1.87506 2.10230 2.07761 2.10328 2.10582 2.07699 2.10037 2.10012 2.09676 2.08631 2.10204 2.09620 2.08494 0.26606 -2.82638 2.58479 -0.50765 -1.67957 1.51117 -0.58291 1.50562 -2.74304 -2.88626 -0.79773 1.23680 1.37474 -2.81992 -0.78539 -1.00524 -3.05797 1.18255 -3.11756 -0.01044 -0.02867 3.07845 3.11882 0.01569 0.02979 -3.07334 1.20510 -3.04395 -0.99907 -0.76752 1.26662 -2.97169 -3.03046 -0.99632 1.04855 0.00593 -3.10092 -3.13957 0.03676 0.01391 3.14110 -3.12387 0.00332 -3.14116 -0.00158 -0.00349 3.13608 -0.01285 3.11679 -3.13960 -0.00996 -0.00060 -3.13915 3.12625 -0.01230 -0.00789 -3.13743 3.09449 -0.03504 0.00088 3.14098 -3.13866 0.00143 -0.00203 -3.14086 3.13648 -0.00235 0.00192 3.14076 -3.13818 0.00066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.002082 0.000535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.154022e-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 R27 R28 R29 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 2 3 5 6 12 28 8 10 12 17 18 8 9 13 19 11 14 11 20 21 22 23 15 24 16 25 16 26 27 1.6574 1.6334 1.8904 1.9513 1.4537 1.0054 1.3867 1.422 1.5333 1.1022 1.1027 1.4343 1.4518 1.4336 1.0964 1.4363 1.4337 1.3961 1.0947 1.0959 1.1054 1.1129 1.3964 1.0959 1.3968 1.0962 1.4318 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 12 1 1 8 1 1 1 12 12 17 8 8 9 5 5 7 7 7 11 5 5 11 9 9 10 4 4 4 6 6 22 7 7 15 9 9 16 13 13 16 14 14 15 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 6 5 6 6 28 8 10 10 12 17 18 17 18 18 9 13 13 7 19 19 11 14 14 11 20 20 10 21 21 6 22 23 22 23 23 15 24 24 16 25 25 16 26 26 15 27 27 122.2179 106.1402 105.1469 108.2689 108.0027 106.0164 106.963 117.9627 117.6703 124.3017 109.851 102.0775 104.3612 112.5947 114.9707 111.8284 119.0153 121.6578 119.3265 118.4256 120.3996 121.1448 119.4393 118.7978 121.7575 117.6685 120.2437 122.0496 121.1248 118.9821 119.8897 112.4213 106.0458 112.2486 107.8357 110.5268 107.4385 120.4536 119.0398 120.5065 120.6552 119.0065 120.338 120.3275 120.133 119.5394 120.4389 120.0997 119.4612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 2 2 3 3 6 6 2 2 2 3 3 3 5 5 5 28 28 28 1 1 10 10 1 1 8 8 1 1 1 17 17 17 18 18 18 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 11 11 5 5 20 20 7 7 24 24 9 9 25 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 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 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 8 10 8 10 8 10 12 17 18 12 17 18 12 17 18 6 22 23 7 19 7 19 11 20 11 20 4 22 23 4 22 23 4 22 23 5 19 5 19 11 14 11 14 15 24 15 24 10 21 10 21 16 25 16 25 9 21 9 21 16 26 16 26 15 27 15 27 14 27 14 15.2674 -161.9217 148.112 -29.0772 -96.2063 86.6046 -33.3647 86.3036 -157.1262 -165.3339 -45.6656 70.9046 78.8038 -161.528 -44.9578 -57.6045 -175.2136 67.7492 -178.6328 -0.602 -1.6465 176.3843 178.7021 0.9045 1.7077 -176.09 69.0432 -174.4144 -57.2448 -43.9853 72.5572 -170.2733 -173.6329 -57.0904 60.0791 0.3437 -177.6719 -179.8811 2.1034 0.7954 179.9725 -178.9851 0.1919 -179.971 -0.0928 -0.1965 179.6818 -0.7377 178.5829 -179.8896 -0.569 -0.0377 -179.8605 179.1194 -0.7034 -0.4507 -179.7652 177.3046 -2.0099 0.0447 179.9615 -179.8317 0.0851 -0.1154 -179.9559 179.705 -0.1355 0.1137 179.9552 -179.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.19159999999988 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.466589 0.000000 1.448368 2.519791 0.000000 3.155855 2.650729 4.251368 0.000000 1.734443 2.588555 2.600764 4.256531 0.000000 1.761226 2.599910 2.603924 2.440788 2.758885 0.000000 4.038023 4.330451 4.986085 5.740908 2.432291 4.810498 0.000000 2.704964 2.911494 3.808461 4.442788 1.373119 3.597539 1.429364 0.000000 4.550401 5.203111 5.196142 6.666491 2.816242 5.265701 1.420539 2.456916 0.000000 2.723930 3.875288 2.978861 5.451347 1.423220 3.505814 2.819575 2.427960 2.433576 0.000000 4.004261 4.994757 4.327307 6.521096 2.425140 4.697139 2.459492 2.813525 1.431455 1.372229 0.000000 2.723144 2.837113 3.905841 1.419382 3.462066 1.530690 4.938816 3.760774 5.690153 4.483980 5.478393 0.000000 5.200177 5.188342 6.259587 6.401180 3.747144 5.909128 1.432057 2.497252 2.462137 4.251472 3.767346 5.734326 0.000000 5.982088 6.591081 6.591999 7.984128 4.247807 6.633912 2.458788 3.762611 1.431794 3.749302 2.501115 6.978799 2.818284 0.000000 6.435881 6.527770 7.403165 7.715245 4.864512 7.102244 2.432245 3.744509 2.821230 5.072412 4.252417 6.966466 1.371572 2.431717 0.000000 6.769259 7.138271 7.546065 8.427695 5.066558 7.417269 2.815295 4.244472 2.432099 4.865671 3.747990 7.517597 2.427786 1.372083 1.427035 0.000000 2.387538 3.122199 2.734100 2.649894 3.705333 1.115964 5.886301 4.642678 6.284924 4.321609 5.585698 2.156875 7.004296 7.660396 8.205784 8.495523 0.000000 2.417323 3.526033 3.039175 3.380923 2.846353 1.105114 4.748012 3.770163 4.946952 3.185162 4.252340 2.178653 5.921999 6.235276 6.982676 7.117361 1.741754 0.000000 2.873542 2.522984 4.144518 3.911923 2.154092 3.718491 2.179564 1.097472 3.443985 3.430909 3.910722 3.524789 2.716813 4.635369 4.082220 4.877534 4.718016 4.144075 0.000000 2.849751 4.199375 2.604078 5.711724 2.177017 3.511758 3.913901 3.407584 3.432621 1.094921 2.147114 4.765232 5.345781 4.644749 6.145100 5.847462 4.087237 3.109645 4.320673 0.000000 4.869353 5.967209 4.965505 7.464337 3.420876 5.473522 3.439516 3.902972 2.176084 2.145426 1.089562 6.366590 4.634792 2.721050 4.882863 4.086306 6.270774 4.894762 5.000031 2.487622 0.000000 3.710563 3.922480 4.752800 1.988424 4.388260 2.188246 5.749696 4.697999 6.412967 5.244957 6.174408 1.109346 6.497530 7.627993 7.652849 8.162146 2.500384 2.491721 4.510523 5.448481 6.982465 0.000000 2.932916 2.940268 4.298391 2.073727 3.130034 2.196988 4.103264 3.060145 4.977674 4.227324 5.014398 1.106401 4.753539 6.190492 5.967650 6.599310 3.098259 2.607060 2.766941 4.749530 5.967207 1.807538 0.000000 5.273434 4.967708 6.453830 6.027131 4.083494 5.962904 2.177146 2.716565 3.442203 4.879685 4.633679 5.562157 1.090331 3.908569 2.146718 3.425348 7.033522 6.145059 2.476291 5.953808 5.579836 6.341892 4.550931 0.000000 6.583019 7.348618 7.018353 8.759177 4.877207 7.189907 3.438852 4.629719 2.176081 4.086610 2.720873 7.681466 3.907577 1.089318 3.427478 2.146639 8.158125 6.673028 5.581591 4.800709 2.485679 8.279197 6.971685 4.997838 0.000000 7.344133 7.293668 8.369217 8.368449 5.844435 7.984893 3.429342 4.639494 3.910319 6.141247 5.341631 7.704989 2.146077 3.403219 1.089454 2.171889 9.092355 7.913481 4.796059 7.220233 5.951132 8.361532 6.660100 2.492875 4.309281 0.000000 7.847896 8.226635 8.589422 9.485573 6.136285 8.467921 3.905450 5.334742 3.429248 5.846085 4.643070 8.556490 3.400268 2.145849 2.171207 1.090488 9.543672 8.119976 5.946554 6.780400 4.801647 9.158835 7.623769 4.308229 2.491450 2.471969 0.000000 2.771827 1.866306 3.877332 1.008826 3.922511 2.681288 5.402033 4.039939 6.402786 5.221924 6.303981 2.019324 6.042182 7.742483 7.397897 8.159037 2.982334 3.721339 3.403138 5.533815 7.289791 2.868895 2.393897 5.621112 8.554492 8.044102 9.232759 0.000000 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0.51745 0.22997 0.51801 0.23254 0.51760 0.24150 0.51749 0.24371 0.45844 0.15559 -6.0817 0.5468 3.9545 7.2749 -108.0616 -98.4582 -107.9763 5.2291 7.7972 7.2277 -3.2296 6.3739 -3.1443 5.2291 7.7972 7.2277 -230.3853 -19.5293 15.2777 -77.0528 20.0236 33.9803 -26.6848 -7.5166 7.0974 19.8411 -4559.3773 -973.5909 -453.5649 100.2016 28.9289 -99.5718 114.4960 135.7108 69.8039 -965.3433 -870.8522 -275.3754 115.2738 25.4861 -50.3547 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 0 224.19159999999988 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657430 0.000000 1.633381 2.881259 0.000000 3.312752 2.782457 4.612709 0.000000 1.890372 2.839463 2.859596 4.452418 0.000000 1.951311 2.871381 2.906140 2.482792 3.068654 0.000000 4.162544 4.462344 5.222319 5.856727 2.423568 5.101740 0.000000 2.820443 3.046417 4.055946 4.565985 1.386732 3.872324 1.434265 0.000000 4.688997 5.392667 5.410657 6.815183 2.798999 5.575058 1.451765 2.486899 0.000000 2.844689 4.123344 3.155620 5.635729 1.422008 3.790337 2.872360 2.483487 2.466772 0.000000 4.142721 5.227878 4.518263 6.696369 2.411399 5.004433 2.494055 2.853444 1.436300 1.396077 0.000000 2.861888 3.037214 4.205784 1.453672 3.650335 1.533254 5.112034 3.930364 5.870014 4.645435 5.651965 0.000000 5.321458 5.274596 6.500408 6.494925 3.749304 6.189796 1.433649 2.504171 2.490336 4.305637 3.798982 5.910598 0.000000 6.122459 6.769114 6.799700 8.124220 4.232437 6.945749 2.483598 3.789166 1.433663 3.782949 2.507177 7.159451 2.844582 0.000000 6.584199 6.646133 7.656492 7.830659 4.879872 7.413248 2.456577 3.775596 2.853149 5.138280 4.289171 7.163770 1.396436 2.455101 0.000000 6.925055 7.295435 7.785690 8.561192 5.074108 7.742095 2.846058 4.280112 2.459349 4.926077 3.780241 7.714941 2.453444 1.396773 1.431829 0.000000 2.433588 3.215118 2.907436 2.679443 3.935317 1.102159 6.105425 4.820904 6.555533 4.579176 5.878987 2.205485 7.206424 7.946165 8.454487 8.780951 0.000000 2.468001 3.730212 3.149517 3.463238 3.039460 1.102722 5.014040 3.991602 5.221854 3.370487 4.499322 2.234812 6.198742 6.527997 7.296843 7.438945 1.826080 0.000000 2.919158 2.538069 4.344034 3.988845 2.159560 3.918909 2.210356 1.096355 3.491756 3.466235 3.948617 3.668872 2.768425 4.688400 4.157732 4.948425 4.797968 4.306781 0.000000 2.942903 4.452780 2.719203 5.905403 2.188295 3.762831 3.965591 3.457993 3.470888 1.094708 2.183897 4.908562 5.398860 4.686950 6.212694 5.913957 4.349316 3.236175 4.343135 0.000000 5.006672 6.213678 5.127890 7.648285 3.413939 5.774431 3.482482 3.949213 2.188435 2.162133 1.095882 6.536997 4.675008 2.734314 4.925319 4.124892 6.585057 5.133394 5.044188 2.523412 0.000000 3.839688 4.124293 5.031980 2.055055 4.548222 2.147296 5.905783 4.848846 6.568803 5.377793 6.320020 1.105359 6.664943 7.786806 7.839750 8.342920 2.601732 2.535079 4.650015 5.567292 7.123590 0.000000 3.012110 3.132455 4.531832 2.139339 3.205244 2.187705 4.216709 3.176937 5.059064 4.256927 5.057309 1.112896 4.907766 6.276500 6.129848 6.728041 3.117762 2.598754 2.928606 4.749154 5.996354 1.788201 0.000000 5.391895 5.017157 6.707857 6.108019 4.107059 6.227704 2.186706 2.731052 3.479946 4.946020 4.676948 5.740461 1.095907 3.940481 2.169051 3.451436 7.204386 6.411737 2.539939 6.016935 5.630133 6.518253 4.743504 0.000000 6.734440 7.555680 7.218206 8.918214 4.871410 7.511468 3.475185 4.669223 2.186597 4.124613 2.733854 7.867863 3.940779 1.096204 3.451821 2.167811 8.474405 6.970253 5.641419 4.851179 2.502468 8.440787 7.045945 5.036676 0.000000 7.484472 7.380204 8.621978 8.460770 5.861247 8.283006 3.450945 4.665086 3.948097 6.210094 5.384164 7.893304 2.164368 3.439680 1.095053 2.189822 9.323731 8.226205 4.866866 7.290694 6.001726 8.544714 6.830889 2.502487 4.347284 0.000000 8.006303 8.387414 8.823246 9.622249 6.144211 8.795175 3.941193 5.375309 3.452901 5.901547 4.668427 8.757228 3.438015 2.164459 2.189113 1.095226 9.839116 8.446888 6.026240 6.841920 4.829620 9.343138 7.755719 4.347430 2.499730 2.510383 0.000000 2.800022 1.888163 4.115626 1.005444 4.024207 2.628795 5.458723 4.096674 6.477394 5.301747 6.384887 1.994224 6.100936 7.814907 7.478933 8.241853 2.842523 3.675645 3.431377 5.608387 7.374417 2.881382 2.436709 5.685644 8.637622 8.114738 9.321271 0.000000 0.9432837 0.2624243 0.2308421 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6963 LenP2D= 22677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1086.50495749659 -1086.47198268495 0.032974811633 -1086.88878647643 -0.416803791476 -1086.93050423971 -0.041717763280 -1087.01575118306 -0.085246943352 -1087.02231315917 -0.006561976106 -1087.02302854862 -0.000715389450 -1087.02324455450 -0.000216005882 -1087.02325906776 -0.000014513263 -1087.02305820125 0.000200866512 -1087.02305774456 0.000000456688 -1087.02305871348 -0.000000968913 -1087.02305878946 -0.000000075984 -1087.02305882786 -0.000000038398 -1087.02305882893 -0.000000001078 -1087.02305882901 -0.000000000072 -1087.02305882908 -0.000000000070 -1087.02305882904 0.000000000036 -1087.02305883 18 1.084491490990e+03 -4.987741573532e+03 1.598584419941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39271502e+00 2.15112947e-01 1.55583478e+00 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 16 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 -0.045143319 -0.004778170 0.094981928 0.036425577 -0.149393724 -0.077208274 0.045531500 0.164768786 -0.085794033 0.021896970 -0.020613020 -0.019014173 -0.056858756 0.007399776 0.011616109 0.035935719 0.006864403 0.069131024 0.007272534 -0.011492600 -0.003629573 -0.004610997 -0.019197334 -0.000124054 -0.008363251 0.013531820 0.003684233 0.017867142 0.010732596 -0.001350805 -0.013794120 -0.002701426 0.001932293 -0.002345180 -0.005535947 0.008714515 0.017809538 -0.001096589 -0.003764188 0.009463734 0.014364375 -0.000430427 -0.016537142 -0.002543316 0.002973455 -0.012334752 -0.012814382 0.001104237 -0.005908576 -0.004881507 -0.010276391 -0.008168075 0.000339773 -0.006596309 0.001419221 0.001259989 -0.000590532 0.000966248 0.000428337 -0.000493235 -0.001138675 0.003844468 0.000581175 -0.007648343 0.005502412 -0.000889920 -0.006228490 0.002794434 0.004744950 0.001644189 -0.003523869 -0.000700988 -0.002404197 0.003861049 0.000869384 -0.001190087 -0.003735576 -0.000165585 -0.003269346 0.000920910 0.000761734 -0.000289065 0.005694330 0.009933448 0.164768786 0.033016486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.10229196823 -1087.10230202069 -0.000010052462 -1087.10230131457 0.000000706116 -1087.10230218264 -0.000000868066 -1087.10230225858 -0.000000075941 -1087.10230226688 -0.000000008300 -1087.10230227004 -0.000000003158 -1087.10230227009 -0.000000000050 -1087.10230227010 -0.000000000017 -1087.10230227 9 1.082696660442e+03 -4.897121230559e+03 1.554741694291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.294927 -18.768001 -18.767732 -18.750095 -9.969471 -9.969378 -9.963019 -9.949641 -9.947969 -9.946357 -9.944706 -9.940483 -9.933500 -9.932912 -9.932517 -9.932419 -7.887402 -5.907359 -5.905360 -5.904260 -0.969610 -0.924690 -0.878810 -0.828502 -0.782362 -0.740354 -0.732147 -0.707542 -0.685151 -0.643879 -0.598028 -0.591202 -0.567728 -0.560754 -0.494026 -0.485703 -0.480404 -0.470648 -0.442556 -0.433478 -0.429077 -0.427285 -0.409058 -0.404154 -0.398272 -0.390741 -0.383308 -0.376113 -0.373799 -0.362211 -0.332786 -0.324234 -0.321465 -0.289695 -0.287337 -0.257413 -0.254184 -0.243991 -0.243736 -0.233029 -0.225714 -0.219361 -0.104473 -0.083288 -0.078299 -0.042079 -0.029764 -0.016367 -0.004770 0.026402 0.068745 0.083100 0.088975 0.091432 0.096992 0.099008 0.105279 0.113426 0.118264 0.131633 0.147333 0.150215 0.159824 0.160254 0.174098 0.192972 0.199158 0.207050 0.216046 0.220225 0.237457 0.242531 0.251653 0.261326 0.274261 0.278189 0.284783 0.295112 0.307109 0.313786 0.315594 0.327112 0.331517 0.335512 0.344232 0.344650 0.352861 0.361682 0.367931 0.378251 0.382734 0.384267 0.393263 0.395073 0.409554 0.416534 0.425306 0.439791 0.451732 0.472278 0.481339 0.504235 0.526254 0.542285 0.554824 0.574549 0.579684 0.604364 0.610062 0.621390 0.638333 0.646381 0.655229 0.682229 0.706316 0.713878 0.737058 0.741677 0.757663 0.774424 0.795986 0.808839 0.837459 0.864403 0.876633 0.881218 0.910469 0.919747 0.942408 0.949569 0.959599 0.978055 0.994779 0.999513 1.022261 1.031903 1.068725 1.093796 1.103493 1.114744 1.126748 1.144636 1.182498 1.200399 1.213080 1.269370 1.351236 1.404266 1.420601 1.445226 1.515988 1.645064 5.069300 5.113264 5.154167 7.404023 22.233978 22.440137 22.448426 22.531509 22.542764 22.555159 22.582953 22.649797 22.662257 22.713526 22.735704 22.760216 41.423525 41.437998 41.500332 191.652867 121.097909 29.119511 29.119285 29.118588 15.952991 15.960146 15.954710 15.953737 15.953798 15.953002 15.954523 15.954435 15.955691 15.954121 15.955909 15.954648 18.405347 17.467573 17.473409 17.475484 2.549701 2.516774 2.841181 1.509082 1.586575 1.809812 1.634719 1.670210 1.675228 2.239559 1.564584 1.548139 1.337477 1.893442 1.262015 1.623330 1.300210 1.301317 1.449520 1.558815 1.396644 1.646884 1.520149 1.645682 1.616590 1.606097 1.207201 1.370553 1.394894 1.406602 1.554488 1.063431 1.402592 2.091881 1.125842 1.659288 1.758601 2.338881 2.235385 2.081596 1.364734 2.253810 1.516394 2.426723 2.226170 1.550254 2.245699 2.663143 2.685731 1.846288 1.708011 1.282165 1.262643 1.344274 1.394417 1.305877 1.512273 1.156731 1.223717 1.245746 1.437805 1.432239 1.341377 1.487669 1.487162 1.395689 1.629442 1.169907 1.217380 1.108597 1.405113 1.278452 1.227716 1.532827 1.383800 1.531431 1.709937 1.502567 1.743958 1.854643 1.504412 1.844097 1.842563 1.688353 2.038569 1.778035 1.866873 1.593202 1.497947 2.211366 1.926631 1.699801 2.013731 2.033383 2.166048 2.045161 1.769774 1.756582 2.126972 2.102595 1.871178 2.046932 1.586032 2.719669 2.490591 2.342965 2.315609 2.938784 2.428389 2.817039 2.514077 2.849396 2.515175 2.700186 2.191769 2.530575 2.405320 2.485808 2.514861 2.592111 2.619746 2.481402 2.638784 2.864066 2.840797 2.691767 2.981828 2.817055 2.922938 2.954468 2.865398 2.830412 3.030489 3.001866 3.036405 3.123606 3.006943 2.834942 2.791099 2.744502 2.758462 2.699637 2.768639 2.931225 2.711584 2.723284 3.066081 2.902188 4.606499 2.911671 4.750387 4.865983 13.870959 13.819473 13.876000 29.774202 57.410012 57.406770 57.409128 57.411189 57.400985 57.398744 57.384501 57.403507 57.404051 57.398394 57.390435 57.378097 105.855945 105.853188 105.851061 495.420229 1.082696660442D+03 PT2518.100S 2018-03-29T22:23:55.000+02:00 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 S 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 1.119227 -0.624872 -0.561603 -0.438935 -0.172215 -0.663531 0.382138 -0.410709 0.381891 -0.249143 -0.397689 -0.309627 -0.406446 -0.399636 -0.238247 -0.230458 0.317242 0.270455 0.287351 0.280477 0.252840 0.233449 0.210360 0.252574 0.249444 0.240896 0.238798 0.385969 0.00000 -9.96938 -9.96302 -9.94964 -9.94797 -9.94636 -9.94471 -9.94048 -9.93350 -9.93291 -9.93252 -9.93242 -7.88740 -5.90736 -5.90536 -5.90426 -0.96961 -0.92469 -0.87881 -0.82850 -0.78236 -0.74035 -0.73215 -0.70754 -0.68515 -0.64388 -0.59803 -0.59120 -0.56773 -0.56075 -0.49403 -0.48570 -0.48040 -0.47065 -0.44256 -0.43348 -0.42908 -0.42728 -0.40906 -0.40415 -0.39827 -0.39074 -0.38331 -0.37611 -0.37380 -0.36221 -0.33279 -0.32423 -0.32146 -0.28969 -0.28734 -0.25741 -0.25418 -0.24399 -0.24374 -0.23303 -0.22571 -0.21936 -0.10447 -0.08329 -0.07830 -0.04208 -0.02976 -0.01637 -0.00477 0.02640 0.06874 0.08310 0.08898 0.09143 0.09699 0.09901 0.10528 0.11343 0.11826 0.13163 0.14733 0.15021 0.15982 0.16025 0.17410 0.19297 0.19916 0.20705 0.21605 0.22022 0.23746 0.24253 0.25165 0.26133 0.27426 0.27819 0.28478 0.29511 0.30711 0.31379 0.31559 0.32711 0.33152 0.33551 0.34423 0.34465 0.35286 0.36168 0.36793 0.37825 0.38273 0.38427 0.39326 0.39507 0.40955 0.41653 0.42531 0.43979 0.45173 0.47228 0.48134 0.50423 0.52625 0.54228 0.55482 0.57455 0.57968 0.60436 0.61006 0.62139 0.63833 0.64638 0.65523 0.68223 0.70632 0.71388 0.73706 0.74168 0.75766 0.77442 0.79599 0.80884 0.83746 0.86440 0.87663 0.88122 0.91047 0.91975 0.94241 0.94957 0.95960 0.97806 0.99478 0.99951 1.02226 1.03190 1.06872 1.09380 1.10349 1.11474 1.12675 1.14464 1.18250 1.20040 1.21308 1.26937 1.35124 1.40427 1.42060 1.44523 1.51599 1.64506 5.06930 5.11326 5.15417 7.40402 22.23398 22.44014 22.44843 22.53151 22.54276 22.55516 22.58295 22.64980 22.66226 22.71353 22.73570 22.76022 41.42353 41.43800 41.50033 191.65287 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 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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 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 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 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|28 H 1S|2S 0.74103 1.22737 0.97791 1.00524 1.12685 0.63347 1.79787 1.79605 1.79756 0.20954 0.20804 0.20954 0.70667 0.70001 0.70174 0.52173 0.26543 0.47827 1.13282 0.85898 0.97216 1.01704 1.23316 0.87192 1.16550 0.51316 0.32045 0.48947 1.13288 0.85890 0.97977 1.02162 1.22805 0.87339 1.15440 0.49684 0.32455 0.46095 1.13235 0.85950 0.94565 0.90491 1.19306 1.21105 1.03656 0.44954 0.45941 0.24063 1.17444 0.81387 0.74503 0.60302 0.78450 0.94916 0.83913 -0.02719 -0.01983 0.23584 1.17444 0.81402 0.73537 0.74156 0.91007 0.92782 0.77501 0.25863 0.12101 0.12630 1.17436 0.81382 0.75555 0.45087 0.90659 0.91741 0.78065 -0.12768 -0.23333 0.18545 1.17436 0.81388 0.75229 0.57698 0.91410 0.94712 0.75640 0.05864 0.20239 0.21387 1.17437 0.81384 0.75783 0.44794 0.92027 0.91007 0.77145 -0.11050 -0.25026 0.18192 1.17437 0.81405 0.75158 0.54952 0.92149 0.92946 0.76784 0.03259 0.12193 0.21214 1.17439 0.81400 0.75428 0.55996 0.91605 0.93078 0.76144 0.12037 0.12401 0.23890 1.17439 0.81433 0.74242 0.59524 0.90131 0.80296 0.88795 0.14437 0.07440 0.15279 1.17439 0.81401 0.75454 0.55356 0.92364 0.92519 0.76243 0.11002 0.14765 0.23730 1.17438 0.81402 0.75390 0.54963 0.90699 0.94111 0.76449 0.07449 0.17982 0.24011 1.17442 0.81414 0.75636 0.53324 0.91945 0.92870 0.75451 0.02994 0.09746 0.22535 1.17442 0.81414 0.75677 0.53496 0.93894 0.90933 0.75251 0.15218 -0.03447 0.23081 0.50105 0.18607 0.50411 0.23623 0.50469 0.19496 0.50765 0.20660 0.51364 0.23507 0.51091 0.25055 0.51121 0.27806 0.51449 0.23455 0.51482 0.23955 0.51484 0.24730 0.51501 0.24886 0.46239 0.16740 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 S 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 0.895662 -0.574667 -0.531349 -0.432668 -0.097966 -0.584244 0.376298 -0.410030 0.383075 -0.274968 -0.394169 -0.290149 -0.402722 -0.398957 -0.233545 -0.229592 0.312879 0.259655 0.300347 0.285753 0.251288 0.238538 0.210730 0.250959 0.245638 0.237862 0.236132 0.370211 0.00000 -2.39777740e+00 3.76193658e-01 1.74399426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0945 0.9562 4.4328 7.5965 -106.4335 -100.5125 -109.2642 6.8064 9.3205 7.7029 -1.0301 4.8909 -3.8608 6.8064 9.3205 7.7029 -227.6458 -16.9585 21.8412 -87.0284 25.8538 40.1409 -28.4492 -7.8125 8.5563 19.9088 -4726.9536 -1052.7759 -502.6087 124.5320 39.7287 -90.9496 129.5059 145.5066 74.8718 -1044.1161 -929.8357 -300.7557 123.4479 25.8588 -52.7274 0 -1087.1023023 8.781E-9 2.044E-5 -0.7658392,3.6362787,-2.8704395,5.060374,6.9295975,5.7269525 C01 [X(C12H12O3S1)] -2.3977774 0.3761937 1.7439943 @ 0.000022749 -0.000079059 0.000004153 -0.000013626 0.000023348 0.000018180 0.000018690 0.000051258 -0.000009725 -0.000006708 0.000023925 -0.000004787 -0.000059274 -0.000015924 0.000006071 0.000002546 0.000030244 -0.000003583 -0.000035712 0.000038446 0.000009819 0.000047303 -0.000009035 -0.000005090 0.000044111 -0.000048854 -0.000013453 0.000010790 0.000004821 -0.000001677 0.000000605 0.000022417 0.000001065 0.000028737 -0.000029621 -0.000006547 -0.000019605 -0.000013779 -0.000001648 -0.000037534 -0.000016105 0.000000889 0.000030426 -0.000023787 -0.000000965 -0.000001017 0.000035850 0.000004288 -0.000006267 -0.000000722 -0.000007920 -0.000004311 0.000009476 -0.000014304 -0.000002618 0.000000675 0.000003165 -0.000001303 -0.000001053 -0.000005159 -0.000009936 -0.000005784 -0.000006538 -0.000011767 0.000008200 0.000002011 -0.000006855 0.000010407 0.000010116 0.000007244 -0.000002754 0.000004643 0.000003575 0.000002361 -0.000003240 -0.000002357 -0.000003464 0.000005107 -0.000001386 -0.000010808 -0.000000704 0.000003499 -0.000000680 0.000015833 224.19159999999988 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284403 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1475.inp" -scrdir="/scratch/" chk=000284403-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 000284403 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 32 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 31.9720718 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 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 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| 0.000132 0.000036 0.028097 0.010096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.675353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.5806149245 192 444 192 62 62 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 28 28 28 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 0 224.19159999999988 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657429 0.000000 1.633381 2.881259 0.000000 3.312752 2.782457 4.612709 0.000000 1.890372 2.839462 2.859596 4.452418 0.000000 1.951311 2.871381 2.906140 2.482792 3.068654 0.000000 4.162543 4.462343 5.222318 5.856727 2.423568 5.101740 0.000000 2.820443 3.046416 4.055945 4.565985 1.386731 3.872323 1.434265 0.000000 4.688996 5.392667 5.410656 6.815183 2.798999 5.575058 1.451765 2.486899 0.000000 2.844689 4.123344 3.155620 5.635730 1.422008 3.790337 2.872360 2.483487 2.466771 0.000000 4.142721 5.227877 4.518262 6.696369 2.411399 5.004432 2.494054 2.853444 1.436300 1.396077 0.000000 2.861888 3.037214 4.205784 1.453673 3.650335 1.533254 5.112034 3.930363 5.870014 4.645435 5.651964 0.000000 5.321458 5.274596 6.500408 6.494925 3.749304 6.189796 1.433649 2.504171 2.490336 4.305636 3.798982 5.910598 0.000000 6.122460 6.769114 6.799700 8.124221 4.232438 6.945749 2.483599 3.789167 1.433664 3.782949 2.507177 7.159451 2.844582 0.000000 6.584199 6.646132 7.656492 7.830658 4.879871 7.413247 2.456577 3.775596 2.853149 5.138279 4.289170 7.163770 1.396435 2.455102 0.000000 6.925055 7.295434 7.785690 8.561192 5.074109 7.742095 2.846058 4.280112 2.459349 4.926077 3.780241 7.714941 2.453443 1.396773 1.431828 0.000000 2.433588 3.215118 2.907436 2.679443 3.935317 1.102159 6.105426 4.820905 6.555533 4.579177 5.878987 2.205486 7.206425 7.946165 8.454487 8.780952 0.000000 2.468001 3.730212 3.149516 3.463238 3.039460 1.102722 5.014040 3.991602 5.221854 3.370487 4.499322 2.234812 6.198742 6.527997 7.296843 7.438945 1.826080 0.000000 2.919158 2.538069 4.344034 3.988845 2.159560 3.918909 2.210356 1.096356 3.491756 3.466235 3.948617 3.668872 2.768425 4.688400 4.157732 4.948425 4.797969 4.306781 0.000000 2.942903 4.452780 2.719202 5.905403 2.188294 3.762831 3.965590 3.457992 3.470887 1.094708 2.183897 4.908562 5.398859 4.686949 6.212693 5.913956 4.349316 3.236175 4.343134 0.000000 5.006672 6.213678 5.127890 7.648285 3.413939 5.774430 3.482482 3.949213 2.188435 2.162133 1.095882 6.536997 4.675008 2.734314 4.925319 4.124892 6.585057 5.133394 5.044188 2.523412 0.000000 3.839688 4.124293 5.031980 2.055055 4.548222 2.147296 5.905783 4.848846 6.568803 5.377792 6.320020 1.105359 6.664942 7.786806 7.839749 8.342919 2.601733 2.535079 4.650014 5.567292 7.123589 0.000000 3.012110 3.132454 4.531832 2.139339 3.205245 2.187705 4.216709 3.176938 5.059064 4.256927 5.057309 1.112895 4.907766 6.276501 6.129847 6.728041 3.117762 2.598754 2.928605 4.749154 5.996354 1.788200 0.000000 5.391896 5.017157 6.707857 6.108020 4.107060 6.227704 2.186706 2.731053 3.479947 4.946020 4.676948 5.740461 1.095907 3.940482 2.169051 3.451436 7.204387 6.411737 2.539939 6.016935 5.630133 6.518253 4.743504 0.000000 6.734440 7.555680 7.218206 8.918215 4.871410 7.511468 3.475185 4.669224 2.186597 4.124613 2.733854 7.867862 3.940779 1.096204 3.451821 2.167811 8.474405 6.970254 5.641419 4.851179 2.502468 8.440787 7.045946 5.036676 0.000000 7.484472 7.380205 8.621978 8.460770 5.861247 8.283006 3.450945 4.665086 3.948097 6.210094 5.384164 7.893304 2.164368 3.439680 1.095053 2.189821 9.323732 8.226206 4.866866 7.290693 6.001726 8.544713 6.830889 2.502487 4.347284 0.000000 8.006303 8.387414 8.823246 9.622249 6.144212 8.795175 3.941194 5.375310 3.452902 5.901547 4.668427 8.757228 3.438015 2.164459 2.189113 1.095226 9.839116 8.446889 6.026240 6.841920 4.829620 9.343138 7.755719 4.347431 2.499730 2.510383 0.000000 2.800022 1.888163 4.115626 1.005444 4.024207 2.628795 5.458723 4.096674 6.477394 5.301746 6.384887 1.994224 6.100936 7.814908 7.478933 8.241853 2.842523 3.675645 3.431377 5.608387 7.374416 2.881382 2.436709 5.685644 8.637622 8.114738 9.321272 0.000000 C12H12O3S 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 0 224.19159999999988 AuxInfo=1/0/N:16,15,14,13,11,10,12,6,8,9,7,5,4,2,3,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:28SO1O1OC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s1;;s5s7;s7;s5;s9s10;s4s6;s7;s9;s13;s14s15;s6;s6;s8;s10;s11;s12;s12;s13;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9432838 0.2624243 0.2308421 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= 7750 NPrTT= 39152 LenC2= 6963 LenP2D= 22677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1086.53842519794 -1085.98109567703 0.557329520917 -1086.77452626331 -0.793430586278 -1086.29296731142 0.481558951887 -1087.02659071379 -0.733623402368 -1087.05040425404 -0.023813540247 -1087.09850519385 -0.048100939815 -1087.10209574178 -0.003590547933 -1087.10230971266 -0.000213970877 -1087.10235137198 -0.000041659322 -1087.10235675427 -0.000005382291 -1087.10231169819 0.000045056085 -1087.10231102768 0.000000670505 -1087.10231190505 -0.000000877361 -1087.10231191803 -0.000000012980 -1087.10231201028 -0.000000092256 -1087.10231202176 -0.000000011476 -1087.10231202188 -0.000000000122 -1087.10231202193 -0.000000000051 -1087.10231202190 0.000000000027 -1087.10231202 20 1.082696496551e+03 -4.897120908850e+03 1.554741485353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255510. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 5.52D+02 1.12D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.17D+02 4.38D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 7.34D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 3.37D-04 2.01D-03. 64 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 7.81D-08 3.13D-05. 13 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.06D-11 2.22D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.01D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 416 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.445 16.363 164.328 -3.898 16.190 101.419 442.106 50.933 406.570 -24.283 63.352 200.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1550.900S 2018-03-29T22:30:31.000+02:00 -88.29493 -18.76799 -18.76774 -18.75010 -9.96948 -9.96938 -9.96301 -9.94965 -9.94798 -9.94636 -9.94471 -9.94049 -9.93351 -9.93292 -9.93252 -9.93242 -7.88740 -5.90736 -5.90536 -5.90426 -0.96961 -0.92469 -0.87881 -0.82851 -0.78237 -0.74035 -0.73215 -0.70754 -0.68515 -0.64388 -0.59803 -0.59120 -0.56773 -0.56075 -0.49403 -0.48571 -0.48041 -0.47065 -0.44256 -0.43348 -0.42908 -0.42729 -0.40906 -0.40416 -0.39827 -0.39074 -0.38331 -0.37612 -0.37380 -0.36221 -0.33279 -0.32424 -0.32147 -0.28970 -0.28734 -0.25741 -0.25418 -0.24399 -0.24374 -0.23303 -0.22571 -0.21936 -0.10447 -0.08329 -0.07830 -0.04208 -0.02976 -0.01637 -0.00476 0.02640 0.06875 0.08308 0.08897 0.09143 0.09699 0.09900 0.10528 0.11342 0.11826 0.13164 0.14733 0.15022 0.15982 0.16025 0.17409 0.19295 0.19915 0.20705 0.21603 0.22022 0.23746 0.24248 0.25165 0.26132 0.27424 0.27820 0.28479 0.29512 0.30711 0.31378 0.31560 0.32710 0.33149 0.33548 0.34424 0.34463 0.35284 0.36164 0.36791 0.37823 0.38270 0.38425 0.39325 0.39506 0.40953 0.41652 0.42531 0.43978 0.45172 0.47229 0.48132 0.50423 0.52626 0.54228 0.55480 0.57451 0.57967 0.60436 0.61007 0.62141 0.63833 0.64639 0.65522 0.68223 0.70632 0.71386 0.73707 0.74168 0.75767 0.77444 0.79600 0.80884 0.83745 0.86440 0.87664 0.88121 0.91047 0.91976 0.94235 0.94952 0.95959 0.97804 0.99477 0.99951 1.02225 1.03187 1.06873 1.09379 1.10350 1.11475 1.12673 1.14465 1.18250 1.20040 1.21308 1.26936 1.35125 1.40424 1.42061 1.44522 1.51601 1.64507 5.06930 5.11326 5.15416 7.40402 22.23397 22.44013 22.44843 22.53150 22.54276 22.55516 22.58296 22.64979 22.66225 22.71352 22.73570 22.76021 41.42352 41.43800 41.50033 191.65287 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 S 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 0.895823 -0.574748 -0.531340 -0.432690 -0.098221 -0.584172 0.376308 -0.409678 0.383123 -0.275090 -0.394251 -0.290095 -0.402758 -0.398986 -0.233520 -0.229641 0.312836 0.259624 0.300263 0.285793 0.251319 0.238535 0.210699 0.250988 0.245647 0.237857 0.236163 0.370214 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 S O O O C C C C C C C C C C C C 0.895823 -0.574748 -0.531340 -0.062476 -0.098221 -0.011712 0.376308 -0.109415 0.383123 0.010703 -0.142933 0.159139 -0.151770 -0.153339 0.004336 0.006522 0.00000 -2.43984332e+00 1.17193189e-01 1.72222008e+00 2.43445016e+02 1.63634064e+01 1.64327741e+02 -3.89780678e+00 1.61897225e+01 1.01419382e+02 -11.3270 -3.9677 -0.0025 -0.0024 -0.0004 6.9326 26.6419 33.9052 62.2258 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 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 26.5821 33.5692 62.1363 111.5550 129.2622 183.9575 191.8082 197.0466 212.5986 247.5473 272.4806 301.3312 351.7431 378.5987 397.6009 415.0432 456.0807 481.5862 506.8395 507.4165 538.6766 580.2611 624.5062 639.6291 686.9113 750.0810 757.4928 762.3721 782.2494 814.6601 831.3463 837.0572 883.5750 899.5334 920.2256 926.2609 932.2523 966.3533 982.7784 1000.6501 1004.0816 1023.2102 1037.4111 1052.1841 1130.1416 1140.6437 1153.4745 1176.7011 1182.5502 1219.1157 1240.1557 1259.2793 1271.2191 1341.9553 1348.3700 1387.7053 1409.2650 1417.1820 1424.6784 1432.6779 1445.5338 1457.3583 1511.2409 1580.1030 1593.8861 1631.9537 2943.1106 3037.9477 3047.0129 3128.6345 3135.0137 3136.7809 3137.7309 3139.8147 3150.4687 3161.5200 3168.4781 3305.6776 6.2587 5.0097 4.0123 7.8867 3.8755 3.7584 4.0252 8.1699 9.4627 3.5192 6.3523 6.5709 4.2351 7.3505 3.0623 4.7819 3.0765 2.5538 3.5750 6.6658 5.3528 6.2026 6.4008 3.4494 1.1056 5.6051 3.3111 1.6371 2.6138 5.7441 1.4044 2.1821 1.4964 3.5236 3.4073 3.2852 1.6548 1.3588 1.4102 1.3546 1.9733 2.3850 3.0451 2.2787 1.6845 1.2441 1.2274 1.0792 1.1335 1.8839 1.4801 1.2305 1.8068 1.8428 1.2428 1.1025 4.7234 1.1753 5.9851 2.2500 2.4143 1.0796 3.7828 6.5897 6.6720 6.6837 1.0685 1.0698 1.0789 1.0865 1.0891 1.0887 1.1096 1.0917 1.0954 1.0970 1.1005 1.0665 0.0026 0.0033 0.0091 0.0578 0.0382 0.0749 0.0873 0.1869 0.2520 0.1271 0.2779 0.3515 0.3087 0.6208 0.2852 0.4853 0.3770 0.3490 0.5411 1.0112 0.9151 1.2305 1.4708 0.8315 0.3074 1.8580 1.1194 0.5606 0.9423 2.2461 0.5719 0.9008 0.6883 1.6799 1.7000 1.6606 0.8474 0.7476 0.8025 0.7991 1.1721 1.4712 1.9308 1.4864 1.2676 0.9537 0.9622 0.8804 0.9339 1.6496 1.3412 1.1497 1.7203 1.9552 1.3313 1.2510 5.5270 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