Gaussian 09 GINC-KIMIK2019 CBGUSER 000255523 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.19309999999984 0 1 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19182.inp" -scrdir="/scratch/" chk=000255523.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 000255523 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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 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 R33 1 1 1 1 2 5 5 6 7 7 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 13 32 19 33 19 8 12 28 10 10 11 20 21 18 19 22 23 14 15 16 17 16 24 17 25 26 27 29 30 31 1.6938 1.4437 1.4396 1.6984 0.9656 1.3772 0.9951 1.2073 1.3713 1.4074 1.0227 1.3055 1.511 1.5317 1.1133 1.1145 1.4967 1.4993 1.1151 1.1132 1.4191 1.4153 1.4028 1.4062 1.3889 1.0862 1.3863 1.0915 1.0979 1.0977 1.0992 1.1004 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 19 8 8 12 7 10 10 10 11 11 20 8 8 9 9 9 9 19 19 22 7 7 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 10 10 10 29 29 30 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 4 13 4 13 13 32 33 12 28 28 10 11 20 21 20 21 21 9 18 18 19 22 23 22 23 23 14 15 15 16 17 17 16 24 24 17 25 25 14 26 26 15 27 27 29 30 31 30 31 31 6 11 11 103.2464 105.5526 100.8007 120.3224 112.6155 111.6509 116.0852 112.8587 118.5805 122.0028 119.3877 121.5449 110.6028 109.8809 110.8434 110.6445 109.7612 104.9757 115.2645 127.2882 117.4463 110.9211 110.558 111.2935 110.3328 108.809 104.748 116.9569 122.834 120.2088 120.1855 120.1972 119.617 119.2067 120.9943 119.799 119.3728 119.8704 120.7568 120.8161 119.7532 119.4294 120.7778 119.6746 119.5462 112.1098 112.3146 111.607 106.3559 108.0577 106.034 119.9048 109.4497 130.6386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 13 2 2 3 3 4 4 33 33 12 28 8 8 28 28 7 7 11 11 20 20 21 21 10 10 10 20 20 20 21 21 21 8 8 8 9 9 9 9 9 22 22 23 23 7 7 15 15 7 7 14 14 1 1 17 17 1 1 16 16 12 12 24 24 12 12 25 25 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 13 13 13 13 13 13 19 19 8 8 12 12 12 12 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 32 32 32 16 17 16 17 16 17 6 11 10 10 14 15 14 15 9 18 8 18 8 18 8 18 19 22 23 19 22 23 19 22 23 29 30 31 29 30 31 5 6 5 6 5 6 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 13 26 13 26 13 27 13 27 40.5236 -86.6256 157.0807 89.7837 -90.0064 -160.8155 19.3943 -21.8952 158.3146 0.2403 179.3794 -179.6989 -1.6687 179.1725 -1.0568 1.0896 -179.1397 179.8088 0.1877 100.8207 -79.5191 -136.7355 42.9247 -21.1594 158.5008 167.5042 -69.7665 46.2083 45.5077 168.237 -75.7883 -69.8822 52.8471 168.8218 -57.9265 -177.6159 63.4575 122.4597 2.7703 -116.1564 158.7913 -22.1922 35.9317 -145.0518 -78.4627 100.5539 179.4645 -0.4825 -0.3126 179.7404 -179.4465 0.5626 0.3171 -179.6739 -179.7519 0.6558 0.0395 -179.5528 179.7559 -0.6789 -0.0354 179.5297 0.1337 179.7274 -179.9186 -0.325 -0.1424 -179.7081 179.8484 0.2827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8479 LenP2D= 26796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00235 0.00347 0.00593 0.00880 0.01041 0.01236 0.01594 0.01631 0.01752 0.01849 0.01881 0.01939 0.01996 0.02022 0.02052 0.02115 0.02149 0.02161 0.02219 0.03747 0.04130 0.04618 0.05256 0.05401 0.06079 0.07104 0.07238 0.09186 0.09428 0.10774 0.11518 0.12770 0.13142 0.13909 0.15522 0.15941 0.15963 0.15998 0.16000 0.16005 0.16014 0.16137 0.16231 0.16648 0.16944 0.19186 0.21827 0.22013 0.22050 0.22501 0.23166 0.23494 0.24589 0.24976 0.25018 0.25031 0.25326 0.25986 0.26831 0.28200 0.29751 0.31724 0.32093 0.32133 0.32282 0.32417 0.32750 0.33311 0.33615 0.33777 0.33900 0.33943 0.34079 0.34658 0.35284 0.37394 0.40216 0.41526 0.43805 0.44065 0.44218 0.44525 0.46028 0.48463 0.48905 0.50036 0.53801 0.55197 0.65238 0.72317 0.97421 1.00536 RFO step: Lambda=-6.37707412D-08. 1 2 0.00061034 0.00000027 0.00000015 0.00000002 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 R33 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 3.52710 3.06024 3.06148 3.49817 1.89282 2.65015 1.88232 2.36184 2.62110 2.64363 1.94058 2.49306 2.86192 2.92700 2.09199 2.08430 2.87509 2.86854 2.08694 2.09528 2.69449 2.69317 2.65836 2.65965 2.65426 2.07204 2.65402 2.06245 2.06774 2.06821 2.09654 2.08109 2.09645 1.88341 1.88267 1.69044 2.10286 1.93067 1.92690 1.86892 1.90886 2.09511 2.11861 2.06947 2.06911 1.95905 1.92491 1.89826 1.89698 1.91203 1.87052 2.03204 2.16891 2.08223 1.95717 1.94099 1.94153 1.90012 1.86889 1.85054 2.07380 2.11327 2.09611 2.06368 2.06961 2.14987 2.09953 2.09720 2.08645 2.09103 2.07501 2.11714 2.06059 2.10408 2.11837 2.06919 2.10097 2.11289 1.95694 1.93635 1.94554 1.87608 1.87592 1.86893 2.13227 1.93501 2.21580 1.13578 -1.16167 3.13080 1.57239 -1.57589 -2.75432 0.38059 -0.38221 2.75270 -0.00585 3.12188 -3.14066 0.00334 3.13707 0.00041 -0.00687 3.13966 3.13909 0.00207 1.92751 -1.21842 -2.23766 0.89960 -0.19107 2.94619 2.99426 -1.15670 0.90181 0.86031 2.99253 -1.23214 -1.17826 0.95396 3.01248 -1.06044 3.12486 1.04366 2.08585 -0.01204 -2.09323 2.90221 -0.25406 0.74689 -2.40939 -1.24665 1.88026 3.13610 -0.00294 -0.01038 3.13377 -3.13585 0.00221 0.01074 -3.13438 3.12921 0.00586 -0.00537 -3.12872 -3.12876 -0.00460 0.00580 3.12996 0.00753 3.13073 -3.13660 -0.01341 -0.00832 -3.13236 3.13689 0.01285 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0.00002 0.00005 0.00005 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00006 0.00006 -0.00005 0.00000 -0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00011 -0.00012 -0.00008 -0.00011 0.00005 0.00015 -0.00006 -0.00005 0.00001 -0.00006 0.00005 -0.00004 -0.00009 0.00005 0.00007 -0.00007 -0.00002 0.00007 -0.00004 0.00007 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00006 -0.00007 0.00009 0.00010 -0.00019 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00011 -0.00006 -0.00005 0.00011 -0.00009 -0.00003 0.00001 -0.00008 -0.00005 0.00002 0.00004 0.00007 -0.00006 0.00000 0.00006 -0.00110 -0.00095 -0.00105 -0.00067 -0.00061 -0.00058 -0.00051 -0.00055 -0.00048 0.00009 0.00006 0.00033 0.00018 -0.00016 0.00020 -0.00001 0.00034 0.00007 0.00005 -0.00058 -0.00057 -0.00070 -0.00069 -0.00054 -0.00053 -0.00060 -0.00064 -0.00066 -0.00055 -0.00059 -0.00062 -0.00058 -0.00062 -0.00065 0.00030 0.00032 0.00032 0.00029 0.00031 0.00031 0.00072 0.00069 0.00076 0.00072 0.00078 0.00074 0.00033 0.00022 -0.00003 -0.00013 -0.00025 -0.00023 0.00012 0.00014 -0.00009 0.00005 -0.00016 -0.00002 0.00018 -0.00007 0.00025 0.00000 0.00005 -0.00009 0.00015 0.00001 -0.00022 0.00003 -0.00024 0.00001 3.52759 3.06038 3.06146 3.49746 1.89285 2.65018 1.88234 2.36189 2.62115 2.64358 1.94058 2.49307 2.86192 2.92702 2.09197 2.08430 2.87511 2.86853 2.08695 2.09529 2.69449 2.69321 2.65842 2.65971 2.65420 2.07204 2.65394 2.06244 2.06775 2.06822 2.09653 2.08108 2.09643 1.88351 1.88255 1.69036 2.10275 1.93072 1.92705 1.86885 1.90880 2.09512 2.11854 2.06952 2.06906 1.95896 1.92496 1.89833 1.89691 1.91201 1.87060 2.03200 2.16898 2.08220 1.95716 1.94098 1.94156 1.90010 1.86893 1.85051 2.07381 2.11333 2.09604 2.06378 2.06971 2.14968 2.09955 2.09720 2.08643 2.09105 2.07500 2.11713 2.06070 2.10402 2.11832 2.06930 2.10088 2.11286 1.95695 1.93627 1.94550 1.87610 1.87596 1.86900 2.13221 1.93501 2.21587 1.13467 -1.16262 3.12975 1.57172 -1.57649 -2.75490 0.38008 -0.38276 2.75222 -0.00576 3.12194 -3.14033 0.00352 3.13691 0.00061 -0.00688 3.14000 3.13916 0.00213 1.92693 -1.21899 -2.23836 0.89891 -0.19162 2.94565 2.99366 -1.15734 0.90115 0.85975 2.99194 -1.23276 -1.17884 0.95334 3.01183 -1.06014 3.12518 1.04399 2.08613 -0.01172 -2.09292 2.90294 -0.25337 0.74764 -2.40866 -1.24587 1.88101 3.13642 -0.00271 -0.01041 3.13364 -3.13610 0.00199 0.01086 -3.13425 3.12912 0.00591 -0.00553 -3.12874 -3.12858 -0.00467 0.00604 3.12996 0.00758 3.13064 -3.13645 -0.01339 -0.00854 -3.13233 3.13665 0.01286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000014 0.002467 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.797755e-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 R30 R31 R32 R33 1 1 1 1 2 5 5 6 7 7 7 8 9 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 2 3 4 13 32 19 33 19 8 12 28 10 10 11 20 21 18 19 22 23 14 15 16 17 16 24 17 25 26 27 29 30 31 1.8665 1.6194 1.6201 1.8512 1.0016 1.4024 0.9961 1.2498 1.387 1.399 1.0269 1.3193 1.5145 1.5489 1.107 1.103 1.5214 1.518 1.1044 1.1088 1.4259 1.4252 1.4067 1.4074 1.4046 1.0965 1.4044 1.0914 1.0942 1.0945 1.1094 1.1013 1.1094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 19 8 8 12 7 10 10 10 11 11 20 8 8 9 9 9 9 19 19 22 7 7 14 1 1 16 12 12 16 12 12 17 13 13 14 13 13 15 10 10 10 29 29 30 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 3 4 13 4 13 13 32 33 12 28 28 10 11 20 21 20 21 21 9 18 18 19 22 23 22 23 23 14 15 15 16 17 17 16 24 24 17 25 25 14 26 26 15 27 27 29 30 31 30 31 31 6 11 11 107.9112 107.8688 96.855 120.4848 110.6195 110.403 107.081 109.3694 120.0407 121.3872 118.5719 118.5511 112.2453 110.2895 108.7622 108.6891 109.5515 107.1732 116.4271 124.2695 119.3029 112.1376 111.2104 111.2413 108.8689 107.0793 106.0282 118.8198 121.0815 120.0981 118.2402 118.58 123.1786 120.294 120.1609 119.5449 119.8071 118.8892 121.3035 118.063 120.5546 121.3739 118.5558 120.3768 121.0597 112.1242 110.9446 111.4715 107.4916 107.4824 107.0819 122.1702 110.8681 126.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 13 2 2 3 3 4 4 33 33 12 28 8 8 28 28 7 7 11 11 20 20 21 21 10 10 10 20 20 20 21 21 21 8 8 8 9 9 9 9 9 22 22 23 23 7 7 15 15 7 7 14 14 1 1 17 17 1 1 16 16 12 12 24 24 12 12 25 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 2 2 2 13 13 13 13 13 13 19 19 8 8 12 12 12 12 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 32 32 32 16 17 16 17 16 17 6 11 10 10 14 15 14 15 9 18 8 18 8 18 8 18 19 22 23 19 22 23 19 22 23 29 30 31 29 30 31 5 6 5 6 5 6 16 24 16 24 17 25 17 25 14 26 14 26 15 27 15 27 13 26 13 26 13 27 13 65.0752 -66.5589 179.3816 90.0913 -90.2917 -157.8107 21.8063 -21.899 157.7179 -0.3353 178.8708 -179.9466 0.1914 179.7407 0.0234 -0.3934 179.8893 179.8567 0.1187 110.438 -69.8104 -128.2086 51.5431 -10.9476 168.804 171.5586 -66.2741 51.6701 49.292 171.4593 -70.5965 -67.5093 54.658 172.6022 -60.7588 179.0413 59.7975 119.5103 -0.6896 -119.9334 166.2846 -14.5564 42.7934 -138.0476 -71.4278 107.7312 179.6851 -0.1683 -0.5948 179.5518 -179.6709 0.1268 0.6154 -179.5869 179.2906 0.3357 -0.3075 -179.2624 -179.2647 -0.2636 0.3321 179.3332 0.4317 179.3776 -179.714 -0.7681 -0.4768 -179.4709 179.7304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.19309999999984 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693800 0.000000 1.443664 2.464496 0.000000 1.439576 2.499779 2.501005 0.000000 11.295085 11.320710 11.454828 12.426891 0.000000 11.525887 11.871996 11.650916 12.563612 2.238798 0.000000 5.904553 6.432709 6.610591 6.562764 6.743269 6.571058 0.000000 6.711116 7.214870 7.191519 7.543259 5.523810 5.256988 1.371340 0.000000 8.917809 9.371371 9.215032 9.841263 3.670426 2.912431 3.680298 2.381475 0.000000 8.002048 8.476315 8.494953 8.791722 4.845025 4.352040 2.336300 1.305539 1.511002 0.000000 9.581491 9.783781 9.896826 10.583136 2.349419 2.462348 4.507440 3.298892 1.531724 2.501628 0.000000 4.498627 5.090961 5.226905 5.206706 7.630811 7.596926 1.407362 2.389103 4.759770 3.599350 5.542749 0.000000 1.698403 2.613752 2.618107 2.600212 9.832498 9.986982 4.206338 5.043492 7.301089 6.324234 8.000554 2.800237 0.000000 3.986378 4.597295 5.028095 4.353001 8.915456 8.913264 2.409422 3.663709 6.040889 4.745350 6.797645 1.419118 2.427592 0.000000 3.986280 4.598928 4.370173 5.005302 7.515859 7.568136 2.478695 2.830940 4.935400 4.135514 5.667726 1.415348 2.427857 2.457298 0.000000 2.692267 3.409978 3.879921 2.977117 9.917333 10.005035 3.682971 4.809822 7.181550 5.988009 7.910779 2.422101 1.402803 1.388919 2.809022 0.000000 2.695280 3.414837 2.994026 3.861945 8.694613 8.840721 3.726336 4.215859 6.289547 5.520996 6.973816 2.418669 1.406211 2.809431 1.386335 2.427970 0.000000 8.834299 9.293421 9.497006 9.451670 5.519095 4.942188 2.929773 2.512348 2.570559 1.496653 3.260921 4.336190 7.136024 5.169140 5.210635 6.528192 6.558550 0.000000 10.817005 11.030619 11.003793 11.878075 1.377232 1.207282 5.923056 4.642786 2.496827 3.818779 1.499294 6.916657 9.282325 8.218682 6.896915 9.293867 8.160942 4.492553 0.000000 9.769814 10.327497 10.057185 10.629629 4.001185 2.620834 4.405151 3.205767 1.113266 2.160224 2.188138 5.558496 8.143770 6.778531 5.812556 7.962426 7.166000 2.734436 2.655422 0.000000 8.509955 9.032202 8.645812 9.513269 3.913406 3.133598 3.862665 2.502053 1.114540 2.173422 2.177790 4.681902 6.971494 6.052964 4.554120 7.051776 5.830585 3.488542 2.832620 1.767150 0.000000 8.956961 9.021887 9.245172 10.032274 2.466074 3.263181 4.367725 3.231754 2.188453 2.845388 1.115142 5.197304 7.443692 6.462264 5.166346 7.463192 6.386250 3.809982 2.157156 3.109390 2.481566 0.000000 9.974517 10.104168 10.429476 10.894364 2.759909 3.049061 4.629930 3.631239 2.196339 2.671197 1.113231 5.788377 8.357447 6.907321 6.142286 8.100945 7.465160 2.918794 2.136218 2.655645 3.108023 1.764900 0.000000 4.838989 5.384107 5.981677 4.967809 9.238952 9.182256 2.636367 4.003563 6.295375 4.872910 7.043359 2.186620 3.408744 1.086211 3.446759 2.146725 3.895621 4.972827 8.501327 6.942162 6.479186 6.816835 6.996634 0.000000 4.854151 5.401797 5.000557 5.970934 6.664472 6.693709 2.732268 2.518498 4.238522 3.741007 4.947130 2.175620 3.420990 3.444738 1.091483 3.900465 2.158913 5.029049 6.055517 5.142109 3.698351 4.430255 5.572886 4.349370 0.000000 2.848572 3.488450 4.206141 2.602872 10.913458 11.009350 4.560251 5.777184 8.158476 6.894719 8.880131 3.418553 2.168378 2.152437 3.906878 1.097897 3.422969 7.282657 10.291674 8.906504 8.085994 8.450092 8.995742 2.468216 4.998329 0.000000 2.850697 3.494465 2.611072 4.188183 8.864386 9.062752 4.624036 4.882359 6.720852 6.162833 7.350459 3.415096 2.170417 3.907062 2.151203 3.421683 1.097685 7.333021 8.408728 7.607951 6.112772 6.696716 7.957198 4.993227 2.485873 4.327553 0.000000 6.436188 6.946711 7.284309 6.916083 7.181105 6.952189 1.022723 2.100733 4.099126 2.608081 4.889371 2.106952 4.764772 2.579848 3.389993 3.963677 4.524803 2.630867 6.328193 4.677523 4.496493 4.883203 4.796974 2.362505 3.746897 4.658897 5.496399 0.000000 8.728403 9.027545 9.514378 9.302194 5.816450 5.614929 2.960048 2.879166 3.331137 2.164854 3.656196 4.310827 7.049086 4.965394 5.317005 6.329998 6.604061 1.099198 4.989275 3.677786 4.251347 4.005054 3.083727 4.650769 5.276152 7.005013 7.444194 2.469641 0.000000 9.897918 10.335029 10.517513 10.542383 5.133060 4.385110 4.000825 3.398165 2.631427 2.168328 3.099748 5.401030 8.200024 6.268312 6.190290 7.624290 7.558810 1.100447 4.070709 2.457517 3.686229 3.895690 2.601841 6.059581 5.895441 8.382187 8.277829 3.728096 1.760818 0.000000 8.792546 9.411923 9.490234 9.277009 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0.89715 0.74419 0.89777 1.10003 0.90334 -0.06641 0.24235 0.26273 1.17424 0.81418 0.72311 0.67257 0.89831 0.90490 0.87916 0.12864 0.18734 0.11896 1.17436 0.81415 0.76437 0.34353 0.87859 0.88745 0.79895 -0.04760 0.07359 0.19567 1.17423 0.81418 0.72807 0.63546 0.87233 0.91815 0.90382 0.12692 0.18797 0.13032 1.17443 0.81406 0.77540 0.28803 0.84456 0.92522 0.79487 -0.08335 -0.18900 0.14100 1.17411 0.81397 0.74473 0.54300 0.86328 0.93507 0.91432 -0.06989 0.00933 0.23241 1.17428 0.81413 0.74631 0.53638 0.90996 0.92250 0.81916 0.07929 0.17176 0.24645 1.17429 0.81412 0.74987 0.52868 0.94768 0.89512 0.80523 0.10154 0.10756 0.22562 1.17438 0.81403 0.75594 0.53192 0.95338 0.90506 0.75790 0.06362 0.03205 0.19027 1.17438 0.81399 0.75474 0.55006 0.91389 0.94215 0.75870 -0.09125 0.17940 0.20009 1.17414 0.81433 0.72423 0.70199 0.93762 0.89284 0.92645 0.27723 0.15608 0.20788 1.17462 0.81395 0.81292 0.19863 0.87706 0.77605 0.80621 0.13280 0.12554 0.09261 0.50579 0.25566 0.50635 0.24608 0.50141 0.22322 0.50472 0.24224 0.51759 0.24466 0.50882 0.20438 0.50801 0.22075 0.50794 0.21925 0.49689 0.20801 0.50860 0.25258 0.50837 0.22899 0.50673 0.24380 0.47941 0.12276 0.47134 0.15110 6.8897 3.2730 -2.8300 8.1357 -149.1914 -101.9526 -126.1180 1.4973 -0.4216 1.1681 -23.4374 23.8013 -0.3640 1.4973 -0.4216 1.1681 311.7602 22.6496 10.8080 63.3117 -52.5203 -133.2442 23.1358 7.3344 -17.8536 -19.1029 -13323.4522 -1193.7471 -408.6251 -317.9601 -142.9400 -274.2885 21.7794 -13.4478 -0.2095 -1936.2718 -2280.0292 -284.1241 242.1034 81.2253 -35.9964 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 0 272.19309999999984 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.866460 0.000000 1.619409 2.822286 0.000000 1.620064 2.822040 2.812294 0.000000 11.937078 11.901968 12.173771 13.127480 0.000000 11.721109 12.046543 11.829088 12.847247 2.322771 0.000000 6.035458 6.535269 6.781786 6.763214 6.953376 6.590386 0.000000 6.854148 7.322440 7.350516 7.773918 5.750870 5.266479 1.387025 0.000000 9.136934 9.545770 9.451060 10.137910 3.767590 2.902059 3.699159 2.410914 0.000000 8.147324 8.581287 8.666165 9.007258 4.946540 4.379685 2.326681 1.319269 1.514463 0.000000 9.998119 10.147594 10.362788 11.062523 2.405737 2.479418 4.627693 3.443705 1.548901 2.543377 0.000000 4.636776 5.208403 5.421367 5.416023 7.966447 7.648725 1.398951 2.413229 4.822593 3.605997 5.744407 0.000000 1.851151 2.781225 2.856683 2.853487 10.282921 10.036283 4.184380 5.038945 7.367517 6.317600 8.249012 2.785657 0.000000 4.111173 4.711338 5.238859 4.523102 9.220378 8.970313 2.431724 3.705993 6.100296 4.758277 6.976567 1.425864 2.410563 0.000000 4.118484 4.719963 4.535503 5.241920 7.976854 7.628419 2.459006 2.829138 5.023817 4.148244 5.944590 1.425163 2.417242 2.470281 0.000000 2.805360 3.533042 4.103858 3.137761 10.316572 10.093613 3.719559 4.867545 7.277448 6.025018 8.151063 2.454875 1.406744 1.404571 2.849176 0.000000 2.810756 3.540073 3.150195 4.104826 9.217851 8.917968 3.733302 4.233170 6.397697 5.552025 7.283230 2.448150 1.407428 2.838401 1.404446 2.475232 0.000000 8.871482 9.291411 9.590256 9.523377 5.545707 5.093978 2.839154 2.513097 2.619882 1.521433 3.255657 4.237365 7.021028 5.052685 5.147293 6.435054 6.507303 0.000000 11.217529 11.382220 11.435665 12.353266 1.402398 1.249831 6.038273 4.766111 2.544664 3.885882 1.517966 7.105907 9.516987 8.394266 7.148513 9.527908 8.446674 4.577503 0.000000 9.897967 10.439479 10.181926 10.826562 4.060663 2.635346 4.377849 3.188897 1.107034 2.163761 2.173363 5.552285 8.125227 6.774450 5.815232 7.984388 7.184624 2.847836 2.698559 0.000000 8.710551 9.160978 8.853818 9.818504 4.035487 3.045178 3.852991 2.469304 1.102966 2.141184 2.181529 4.727411 7.024811 6.104634 4.615664 7.141135 5.913554 3.521599 2.852977 1.778510 0.000000 9.505732 9.486072 9.874454 10.644723 2.537435 3.246620 4.531477 3.418817 2.203733 2.867563 1.104361 5.485067 7.816649 6.714261 5.572792 7.797977 6.835279 3.724615 2.146655 3.098333 2.504671 0.000000 10.463874 10.568860 10.972271 11.425614 2.728777 3.082150 4.818295 3.844543 2.207459 2.757958 1.108773 6.052275 8.672817 7.148104 6.480511 8.404516 7.841269 2.915160 2.126552 2.600424 3.108019 1.767817 0.000000 4.971841 5.502810 6.208867 5.118688 9.448769 9.222934 2.665642 4.049511 6.327441 4.873451 7.158297 2.192347 3.408195 1.096479 3.464222 2.166549 3.934871 4.827432 8.623667 6.923165 6.512570 6.979602 7.165188 0.000000 4.991507 5.524530 5.151853 6.219799 7.160657 6.745007 2.685630 2.478371 4.324082 3.737700 5.241950 2.173740 3.419883 3.450792 1.091400 3.940261 2.180925 4.977411 6.320210 5.136796 3.751257 4.874295 5.917843 4.354882 0.000000 2.921214 3.594335 4.413508 2.687999 11.291888 11.100540 4.612868 5.845642 8.253809 6.939243 9.108744 3.455955 2.177429 2.184115 3.943035 1.094200 3.459139 7.192662 10.517203 8.931715 8.176259 8.763821 9.288936 2.515024 5.034234 0.000000 2.926865 3.602865 2.702260 4.416819 9.478592 9.165369 4.634445 4.904357 6.857572 6.210112 7.712068 3.449063 2.176363 3.932500 2.180910 3.458015 1.094452 7.308590 8.747120 7.648918 6.223265 7.217143 8.381588 5.028961 2.536201 4.348768 0.000000 6.574370 7.050146 7.476078 7.106424 7.265542 6.944785 1.026913 2.112357 4.072100 2.567951 4.911162 2.094220 4.749982 2.600748 3.376334 3.999955 4.540186 2.474958 6.366878 4.626059 4.461183 4.916436 4.873500 2.388810 3.705854 4.718927 5.513325 0.000000 8.745726 8.982855 9.606459 9.355940 5.817316 5.779744 2.883793 2.888601 3.364916 2.194774 3.646013 4.202924 6.916173 4.839235 5.238724 6.220405 6.534127 1.109444 5.066330 3.790636 4.233262 3.868430 3.140754 4.500065 5.208049 6.902487 7.396571 2.332561 0.000000 9.951560 10.355472 10.627513 10.620078 5.096794 4.587120 3.916325 3.399041 2.672371 2.173798 3.040855 5.314829 8.100478 6.153646 6.149906 7.535957 7.530768 1.101263 4.141459 2.594944 3.729547 3.749351 2.475249 5.903227 5.873432 8.289677 8.284131 3.570859 1.782723 0.000000 8.722472 9.322046 9.476519 9.222306 6.558381 5.855724 2.864679 2.872792 3.360491 2.186587 4.253831 4.182391 6.895711 4.817448 5.217775 6.200335 6.514495 1.109394 5.498726 3.383802 4.139645 4.762095 3.969259 4.477685 5.187539 6.879612 7.374676 2.317218 1.789168 1.777997 0.000000 2.363301 1.001637 3.019328 3.030405 12.813513 12.977534 7.531279 8.308393 10.515209 9.573500 11.107882 6.194925 3.672327 5.662159 5.666296 4.423986 4.425706 10.292624 12.318733 11.409871 10.099477 10.425210 11.544764 6.421672 6.438327 4.348885 4.348180 8.041178 9.979526 11.357032 10.313594 0.000000 12.767311 12.756926 12.926622 13.987425 0.996083 2.401132 7.848844 6.602139 4.498703 5.786973 3.275489 8.852290 11.135926 10.135186 8.799909 11.218158 10.023868 6.391874 1.971164 4.634054 4.679559 3.486707 3.607798 10.383927 7.932687 12.209839 10.225376 8.179900 6.731054 5.869223 7.364058 13.655545 0.000000 0.8788900 0.0897340 0.0851915 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= 211 211 211 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 8362 LenP2D= 26372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1309.10895318314 -1309.12980029337 -0.020847110230 -1309.60398815808 -0.474187864713 -1309.51783919409 0.086148963990 -1309.75736231065 -0.239523116562 -1309.78671213487 -0.029349824219 -1309.79067142116 -0.003959286288 -1309.79131414895 -0.000642727797 -1309.79134190787 -0.000027758913 -1309.79134420775 -0.000002299882 -1309.79138378237 -0.000039574626 -1309.79138386166 -0.000000079282 -1309.79138394700 -0.000000085343 -1309.79138406466 -0.000000117665 -1309.79138408650 -0.000000021832 -1309.79138408734 -0.000000000843 -1309.79138408737 -0.000000000032 -1309.79138408743 -0.000000000058 -1309.79138408742 0.000000000006 -1309.79138409 19 1.306613698574e+03 -6.057689701094e+03 1.951471862006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71060955e+00 1.28768236e+00 -1.11341269e+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 29 30 31 32 33 16 8 8 8 8 8 7 7 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 0.069361908 -0.002043196 -0.075046133 0.023329166 0.002988749 -0.060148676 -0.009193225 -0.151511345 0.118707964 -0.128487873 0.142832422 0.017181679 0.001021450 -0.017938409 -0.025557114 0.029763481 0.016743423 0.061156774 -0.006852428 -0.006628307 0.001707975 -0.004377387 -0.009287212 0.003006100 -0.001962983 0.000095008 0.014302175 0.007958548 -0.009162270 0.008754072 -0.008884015 0.002324286 -0.005810195 0.010426156 0.015806551 -0.005040045 0.060446931 0.022761465 -0.000348011 0.002025134 -0.005681213 0.002641386 0.012396914 0.000272011 0.002151697 -0.015141154 0.010304439 -0.005566216 -0.008068074 -0.014788112 0.002199142 0.002089038 0.009533239 -0.004264283 -0.019330120 -0.012179164 -0.045382543 -0.000210779 -0.001123621 -0.004908269 -0.000555761 0.004664506 -0.006090883 0.005829746 0.002810068 0.004353834 0.002106338 -0.001520767 0.003040447 0.001741317 0.005804671 -0.001708283 0.000914948 0.001663423 -0.000421132 0.000217562 -0.001839440 0.000796716 -0.000743464 0.001452565 -0.000390407 -0.000922704 0.003833200 -0.001687876 -0.003518972 0.002933669 -0.005430015 0.001060516 -0.002703219 0.000876758 -0.003491514 0.004338146 0.002430560 -0.018336677 -0.017828191 0.001389742 -0.000612023 0.003072627 0.003103058 0.151511345 0.032521381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1309.87481376171 -1309.87483081284 -0.000017051136 -1309.87482847462 0.000002338227 -1309.87483110560 -0.000002630981 -1309.87483119722 -0.000000091628 -1309.87483123378 -0.000000036551 -1309.87483123882 -0.000000005049 -1309.87483123941 -0.000000000584 -1309.87483123942 -0.000000000007 -1309.87483123939 0.000000000022 -1309.87483124 10 1.304683062987e+03 -5.968589180081e+03 1.908469681389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S 0.74107 1.22733 0.97809 1.00481 1.16333 0.54063 1.79824 1.79660 1.79510 0.20867 0.20823 0.20996 0.71852 0.70382 0.66504 0.46903 0.32355 0.45700 1.13266 0.85919 0.96511 0.95975 1.09790 1.24542 0.99165 0.39971 0.51293 0.40709 1.13288 0.85886 0.98359 1.01176 1.24750 0.98215 1.02730 0.50395 0.37329 0.38864 1.13288 0.85887 0.98330 1.01154 1.08363 0.96941 1.20432 0.41994 0.36380 0.48446 1.13238 0.85936 0.95567 0.88860 1.09446 1.17650 1.17100 0.31653 0.41401 0.40445 1.13255 0.85915 0.97857 0.85381 1.18972 1.10689 1.07613 0.38632 0.40108 0.24658 1.15911 0.83112 0.82195 0.75712 0.93868 0.98868 1.17547 0.12556 0.21354 0.43938 1.15990 0.83010 0.90145 0.76779 0.89130 1.08014 0.90135 -0.04487 0.24345 0.26622 1.17425 0.81419 0.72398 0.67066 0.88762 0.91515 0.88012 0.11324 0.19570 0.11739 1.17441 0.81416 0.76512 0.35676 0.87527 0.87410 0.79398 -0.05768 0.06614 0.19575 1.17425 0.81420 0.72869 0.63659 0.86365 0.91583 0.90659 0.11259 0.19009 0.14066 1.17442 0.81410 0.77378 0.28498 0.84248 0.92207 0.80198 -0.08135 -0.16579 0.13970 1.17437 0.81396 0.74651 0.59338 0.78517 0.91856 0.89430 -0.06125 0.00425 0.23095 1.17431 0.81416 0.74599 0.54273 0.90117 0.91348 0.81985 0.07426 0.17035 0.24798 1.17432 0.81413 0.75078 0.53981 0.93879 0.89044 0.80228 0.10086 0.11161 0.22594 1.17439 0.81407 0.75661 0.53738 0.94588 0.89878 0.76713 0.06769 0.04029 0.19312 1.17439 0.81403 0.75566 0.55160 0.90521 0.93759 0.76724 -0.08335 0.17427 0.20125 1.17417 0.81434 0.72222 0.71878 0.93695 0.88338 0.91859 0.28322 0.15675 0.20284 1.17472 0.81398 0.81262 0.23173 0.84709 0.75160 0.81352 0.13560 0.15431 0.06593 0.50713 0.25190 0.50940 0.23953 0.50607 0.21980 0.50655 0.24377 0.51324 0.25515 0.50848 0.20258 0.50726 0.21348 0.50715 0.21410 0.49538 0.20447 0.50449 0.25630 0.50857 0.23577 0.50415 0.25150 0.47523 0.14638 0.47212 0.14759 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 33 S O O O O O N N 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 0.990994 -0.571415 -0.509921 -0.512130 -0.412961 -0.230786 -0.450615 0.003174 -0.492297 0.141982 -0.483136 0.493641 -0.100181 -0.404283 -0.348945 -0.195335 -0.197898 -0.811244 0.198896 0.240967 0.251061 0.274130 0.249678 0.231610 0.288938 0.279265 0.278750 0.300149 0.239216 0.255658 0.244355 0.378393 0.380290 0.00000 2.80857556e+00 1.46224206e+00 -1.32409064e+00 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AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000255523 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H14N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.19309999999984 0 1 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20046.inp" -scrdir="/scratch/" chk=000255523-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 000255523 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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 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| 0.000117 0.000035 0.032649 0.012192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.5615848474 226 524 226 75 75 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 33 33 33 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 0 272.19309999999984 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.866460 0.000000 1.619409 2.822286 0.000000 1.620065 2.822041 2.812294 0.000000 11.937078 11.901968 12.173771 13.127480 0.000000 11.721109 12.046544 11.829088 12.847247 2.322771 0.000000 6.035457 6.535269 6.781786 6.763214 6.953376 6.590387 0.000000 6.854148 7.322441 7.350517 7.773918 5.750870 5.266479 1.387025 0.000000 9.136934 9.545770 9.451060 10.137910 3.767590 2.902059 3.699159 2.410914 0.000000 8.147323 8.581287 8.666165 9.007259 4.946539 4.379685 2.326681 1.319268 1.514462 0.000000 9.998119 10.147594 10.362788 11.062524 2.405737 2.479418 4.627693 3.443705 1.548902 2.543377 0.000000 4.636775 5.208404 5.421367 5.416023 7.966447 7.648725 1.398951 2.413229 4.822593 3.605997 5.744407 0.000000 1.851151 2.781226 2.856683 2.853488 10.282921 10.036283 4.184380 5.038945 7.367517 6.317600 8.249012 2.785657 0.000000 4.111172 4.711337 5.238858 4.523102 9.220378 8.970313 2.431724 3.705993 6.100296 4.758278 6.976568 1.425864 2.410563 0.000000 4.118484 4.719962 4.535503 5.241920 7.976853 7.628419 2.459007 2.829139 5.023817 4.148244 5.944591 1.425164 2.417242 2.470281 0.000000 2.805360 3.533043 4.103858 3.137762 10.316571 10.093614 3.719558 4.867545 7.277447 6.025018 8.151063 2.454875 1.406745 1.404570 2.849176 0.000000 2.810756 3.540073 3.150195 4.104827 9.217851 8.917968 3.733302 4.233171 6.397697 5.552025 7.283230 2.448151 1.407428 2.838401 1.404446 2.475233 0.000000 8.871482 9.291411 9.590256 9.523378 5.545706 5.093978 2.839154 2.513097 2.619882 1.521433 3.255656 4.237365 7.021029 5.052686 5.147294 6.435054 6.507304 0.000000 11.217529 11.382220 11.435665 12.353266 1.402398 1.249831 6.038274 4.766112 2.544665 3.885883 1.517966 7.105907 9.516987 8.394267 7.148513 9.527908 8.446674 4.577504 0.000000 9.897967 10.439478 10.181926 10.826562 4.060663 2.635346 4.377849 3.188896 1.107034 2.163760 2.173362 5.552285 8.125226 6.774450 5.815232 7.984388 7.184624 2.847835 2.698559 0.000000 8.710551 9.160979 8.853818 9.818504 4.035487 3.045178 3.852992 2.469304 1.102967 2.141184 2.181529 4.727411 7.024811 6.104634 4.615664 7.141135 5.913554 3.521599 2.852978 1.778510 0.000000 9.505732 9.486072 9.874454 10.644724 2.537434 3.246619 4.531477 3.418817 2.203733 2.867563 1.104361 5.485067 7.816649 6.714261 5.572792 7.797977 6.835279 3.724616 2.146655 3.098332 2.504671 0.000000 10.463874 10.568860 10.972271 11.425614 2.728776 3.082150 4.818295 3.844543 2.207460 2.757958 1.108773 6.052275 8.672817 7.148105 6.480511 8.404515 7.841270 2.915160 2.126553 2.600424 3.108019 1.767818 0.000000 4.971841 5.502810 6.208867 5.118689 9.448769 9.222934 2.665642 4.049511 6.327441 4.873451 7.158297 2.192346 3.408196 1.096479 3.464222 2.166548 3.934872 4.827433 8.623667 6.923165 6.512570 6.979602 7.165187 0.000000 4.991506 5.524529 5.151853 6.219799 7.160657 6.745007 2.685629 2.478372 4.324082 3.737700 5.241950 2.173740 3.419883 3.450792 1.091400 3.940261 2.180924 4.977411 6.320210 5.136796 3.751258 4.874295 5.917843 4.354881 0.000000 2.921214 3.594335 4.413508 2.687999 11.291888 11.100540 4.612868 5.845641 8.253809 6.939243 9.108744 3.455954 2.177428 2.184115 3.943035 1.094199 3.459139 7.192662 10.517203 8.931714 8.176259 8.763821 9.288936 2.515024 5.034233 0.000000 2.926865 3.602865 2.702260 4.416819 9.478592 9.165370 4.634445 4.904357 6.857572 6.210112 7.712069 3.449064 2.176362 3.932499 2.180910 3.458016 1.094451 7.308590 8.747120 7.648918 6.223265 7.217142 8.381588 5.028961 2.536201 4.348768 0.000000 6.574370 7.050146 7.476078 7.106424 7.265541 6.944785 1.026913 2.112356 4.072099 2.567951 4.911161 2.094220 4.749982 2.600749 3.376334 3.999954 4.540187 2.474959 6.366878 4.626058 4.461183 4.916436 4.873500 2.388810 3.705854 4.718928 5.513325 0.000000 8.745725 8.982855 9.606458 9.355940 5.817315 5.779744 2.883793 2.888600 3.364916 2.194774 3.646013 4.202923 6.916173 4.839235 5.238723 6.220404 6.534127 1.109444 5.066330 3.790636 4.233262 3.868430 3.140754 4.500065 5.208048 6.902487 7.396570 2.332561 0.000000 9.951560 10.355472 10.627513 10.620079 5.096794 4.587120 3.916325 3.399041 2.672371 2.173799 3.040855 5.314830 8.100478 6.153647 6.149906 7.535957 7.530768 1.101263 4.141459 2.594943 3.729547 3.749351 2.475249 5.903227 5.873432 8.289677 8.284131 3.570859 1.782724 0.000000 8.722472 9.322046 9.476519 9.222307 6.558381 5.855725 2.864680 2.872792 3.360491 2.186587 4.253830 4.182391 6.895711 4.817449 5.217776 6.200335 6.514496 1.109394 5.498727 3.383802 4.139645 4.762095 3.969259 4.477685 5.187539 6.879612 7.374676 2.317218 1.789168 1.777997 0.000000 2.363301 1.001637 3.019328 3.030405 12.813513 12.977534 7.531279 8.308394 10.515208 9.573500 11.107883 6.194925 3.672327 5.662159 5.666296 4.423987 4.425706 10.292625 12.318733 11.409871 10.099477 10.425210 11.544764 6.421672 6.438327 4.348885 4.348180 8.041178 9.979525 11.357032 10.313595 0.000000 12.767311 12.756927 12.926622 13.987426 0.996083 2.401132 7.848844 6.602139 4.498703 5.786973 3.275489 8.852291 11.135926 10.135186 8.799909 11.218158 10.023869 6.391875 1.971164 4.634055 4.679560 3.486707 3.607799 10.383927 7.932688 12.209839 10.225376 8.179900 6.731054 5.869223 7.364059 13.655545 0.000000 C11H14N2O5S 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 0 272.19309999999984 AuxInfo=1/0/N:18,9,14,15,16,17,11,10,12,13,19,8,7,5,6,2,3,4,1/E:(3,4)(5,6)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,15.1,17.1,18.1/rA:33SOO1O1OO1NN2CC3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;;s8s9;s9;s7;s1;s12;s12;s13s14;s13s15;s10;s5s6s11;s9;s9;s11;s11;s14;s15;s16;s17;s7;s18;s18;s18;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8788900 0.0897340 0.0851915 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= 10731 NPrTT= 54396 LenC2= 8362 LenP2D= 26372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.14D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 209 209 209 209 209 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1309.13988214331 -1308.88406479224 0.255817351073 -1309.24009857757 -0.356033785333 -1308.43143900802 0.808659569553 -1309.82579173694 -1.394352728926 -1309.75344226307 0.072349473871 -1309.72307697068 0.030365292389 -1309.86882960364 -0.145752632957 -1309.87407286384 -0.005243260196 -1309.87458858251 -0.000515718672 -1309.87465100069 -0.000062418186 -1309.87465671532 -0.000005714631 -1309.87479932629 -0.000142610962 -1309.87479809956 0.000001226724 -1309.87479948707 -0.000001387507 -1309.87479958891 -0.000000101842 -1309.87479968419 -0.000000095283 -1309.87479970119 -0.000000016999 -1309.87479970306 -0.000000001866 -1309.87479970341 -0.000000000346 -1309.87479970339 0.000000000013 -1309.87479970339 -0.000000000001 -1309.87479970 22 1.304683237397e+03 -5.968589420628e+03 1.908469798680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858127. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 8.32D+02 1.93D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.33D+02 3.56D+00. 99 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 9.43D-01 1.66D-01. 99 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.48D-03 8.26D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.68D-07 4.94D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.07D-11 6.84D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.67D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.70D-15 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.719 -17.417 162.609 7.158 9.340 119.217 553.590 -20.103 358.324 11.692 38.994 263.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1991S 2018-02-13T07:11:24.000+01:00 -88.31278 -18.82476 -18.79339 -18.78295 -18.77627 -18.77611 -14.07871 -14.05373 -10.05417 -9.98151 -9.96665 -9.96090 -9.94255 -9.93981 -9.93825 -9.93573 -9.93150 -9.92613 -9.92392 -7.90327 -5.92288 -5.92186 -5.92048 -1.03132 -0.99477 -0.95831 -0.95174 -0.90849 -0.89187 -0.83158 -0.79581 -0.74574 -0.71329 -0.70957 -0.69007 -0.65074 -0.62970 -0.59860 -0.56889 -0.55372 -0.54002 -0.51294 -0.48630 -0.47710 -0.46394 -0.46130 -0.44076 -0.43421 -0.42981 -0.42211 -0.41835 -0.40764 -0.40343 -0.40073 -0.38832 -0.38506 -0.37830 -0.36394 -0.35960 -0.35649 -0.34292 -0.34014 -0.33558 -0.32613 -0.29108 -0.27803 -0.27767 -0.26622 -0.25668 -0.25554 -0.25105 -0.24953 -0.24914 -0.23832 -0.20110 -0.11274 -0.08083 -0.06646 -0.06493 -0.05113 -0.01936 0.00821 0.01817 0.02323 0.02731 0.05612 0.06417 0.08274 0.08560 0.08845 0.08957 0.11348 0.11684 0.11903 0.13022 0.13295 0.13792 0.14345 0.14893 0.15172 0.16112 0.18120 0.19136 0.19437 0.19761 0.20720 0.21108 0.23368 0.24566 0.25597 0.26398 0.27322 0.27865 0.28922 0.29567 0.29984 0.31117 0.31221 0.32331 0.32968 0.33691 0.34695 0.35682 0.36043 0.36392 0.36779 0.37470 0.38337 0.38898 0.39490 0.40331 0.40719 0.41859 0.42316 0.43371 0.43870 0.44724 0.46048 0.47433 0.47805 0.49291 0.51014 0.51872 0.52974 0.56913 0.57436 0.58936 0.59442 0.60055 0.60667 0.60820 0.61213 0.62259 0.62560 0.63291 0.64307 0.67325 0.68910 0.69870 0.71638 0.74210 0.76313 0.76424 0.78773 0.79102 0.79633 0.80630 0.81340 0.82862 0.84061 0.84924 0.87874 0.88190 0.89497 0.91466 0.93343 0.94775 0.95881 0.96497 0.98854 0.99903 1.01493 1.02721 1.04470 1.06570 1.07712 1.09641 1.11772 1.15465 1.17549 1.20851 1.25176 1.27115 1.30130 1.32572 1.36767 1.39637 1.43539 1.43958 1.48622 1.54846 1.60298 1.66079 5.01759 5.05555 5.08888 7.31290 22.25394 22.33919 22.46121 22.51491 22.54708 22.57883 22.60186 22.60722 22.64639 22.68642 22.74976 31.46591 31.51558 41.36146 41.41757 41.43667 41.45745 41.50740 191.54601 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 33 S O O O O O N N 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 0.991048 -0.571428 -0.509930 -0.512143 -0.412958 -0.230778 -0.450621 0.003104 -0.492328 0.142139 -0.483168 0.493625 -0.100139 -0.404327 -0.348836 -0.195326 -0.198000 -0.811258 0.198890 0.240961 0.251060 0.274129 0.249686 0.231632 0.288898 0.279266 0.278756 0.300155 0.239204 0.255658 0.244348 0.378390 0.380292 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 18 19 S O O O O O N N C C C C C C C C C C C 0.991048 -0.193038 -0.509930 -0.512143 -0.032666 -0.230778 -0.150467 0.003104 -0.000307 0.142139 0.040647 0.493625 -0.100139 -0.172696 -0.059938 0.083940 0.080757 -0.072048 0.198890 0.00000 -2.84650302e+00 1.46849772e+00 1.23322729e+00 3.38718689e+02 -1.74167630e+01 1.62608603e+02 7.15814748e+00 9.33951415e+00 1.19216966e+02 -8.4506 0.0019 0.0020 0.0023 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