Gaussian 09 GINC-KIMIK2079 CBGUSER 000257720 EM64L-G09RevD.01 22-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 230.15469999999988 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23551.inp" -scrdir="/scratch/" chk=000257720.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257720 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 4 4 9 8 9 13 8 11 10 19 20 21 12 14 15 12 22 23 24 25 26 16 27 17 28 18 29 18 30 31 1.3596 1.4716 1.2254 1.2228 1.4596 1.3952 1.4234 1.4843 1.4082 1.411 1.5019 1.1045 1.1045 1.0901 1.4132 1.4027 1.4027 1.3849 1.0847 1.0991 1.1062 1.1062 1.0969 1.3975 1.0893 1.3975 1.0893 1.3988 1.0892 1.3988 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 8 8 9 1 1 8 1 1 1 10 10 19 5 5 6 4 4 5 7 7 14 6 6 12 9 9 11 5 5 5 24 24 25 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 3 9 9 9 13 13 8 11 11 10 19 20 19 20 20 6 21 21 5 12 12 14 15 15 12 22 22 11 23 23 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 118.6551 123.3689 117.3308 119.3004 118.5389 119.6351 121.826 113.039 125.3778 121.5832 103.256 108.2677 108.2713 113.132 113.1434 110.325 120.1839 121.0608 118.7553 122.5237 117.1588 120.3175 120.005 120.01 119.9847 118.2135 121.6927 120.0938 121.163 118.6326 120.2043 111.4733 111.4734 113.6922 104.3223 107.6776 107.6779 119.8715 120.2016 119.9252 119.8708 120.2064 119.9211 120.1306 119.871 119.9981 120.1313 119.8709 119.9975 120.0064 119.9969 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 2 2 3 3 9 9 13 13 8 8 13 13 8 8 8 9 9 9 1 1 11 11 1 1 8 8 1 1 19 19 20 20 4 4 5 5 7 7 15 15 7 7 14 14 6 6 22 22 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 30 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 11 10 19 20 5 12 5 12 6 21 6 21 4 12 4 12 24 25 26 24 25 26 5 21 5 21 12 22 12 22 14 15 14 15 14 15 11 23 11 23 16 27 16 27 17 28 17 28 9 23 9 23 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 179.964 -0.0436 -179.9686 59.8468 -59.7691 -179.9945 0.0053 0.006 -179.9942 0.0019 -179.9971 -179.9991 0.0019 -179.9981 0.0022 0.0029 -179.9968 121.9377 -121.933 0.0026 -58.0633 58.066 -179.9984 179.9868 -0.0142 -0.006 179.9931 -179.9861 0.014 0.0057 -179.9942 -89.6626 90.1722 27.1344 -153.0308 153.5307 -26.6346 179.9979 -0.0016 -0.0024 179.9981 -179.409 1.0665 0.7562 -178.7683 179.4056 -1.0632 -0.7597 178.7716 -0.0015 179.998 179.9984 -0.0022 -0.2621 179.9534 179.2638 -0.5208 0.269 -179.9485 -179.2636 0.5189 -0.2288 179.9819 179.5554 -0.2338 0.2253 -179.9854 -179.5568 0.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7672 LenP2D= 25080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00745 0.00904 0.00973 0.01532 0.01536 0.01586 0.01867 0.01980 0.02029 0.02035 0.02065 0.02083 0.02087 0.02087 0.02102 0.02104 0.02110 0.02111 0.02113 0.02122 0.02160 0.02227 0.06537 0.07207 0.07340 0.07364 0.09785 0.11219 0.13732 0.14842 0.15770 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16025 0.16115 0.20353 0.21844 0.22000 0.22032 0.22452 0.22944 0.23534 0.24223 0.24957 0.24998 0.25001 0.25383 0.27578 0.30266 0.32376 0.33010 0.33057 0.33189 0.33196 0.33774 0.34039 0.34387 0.34822 0.34892 0.34896 0.34900 0.34902 0.34939 0.35584 0.35919 0.38659 0.40954 0.41640 0.41663 0.42833 0.43952 0.45293 0.45332 0.45825 0.45871 0.47094 0.48078 0.53669 0.62276 0.70051 0.93639 RFO step: Lambda=-7.39558355D-06. 1 2 3 0.00230483 0.00000250 0.00000000 0.00000219 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.63224 2.82636 2.45135 2.44851 2.79219 2.66591 2.70965 2.86614 2.67934 2.68614 2.85010 2.09319 2.09315 2.06788 2.67441 2.67823 2.67817 2.64944 2.06458 2.06546 2.08460 2.08463 2.08438 2.66852 2.07253 2.66861 2.07255 2.67286 2.06994 2.67280 2.06993 2.07051 2.05567 2.14107 2.06076 2.08135 2.02977 2.06437 2.18905 2.00851 2.18020 2.09448 1.87982 1.89103 1.89089 1.94708 1.94733 1.90589 2.13867 2.09095 2.05357 2.13679 2.02348 2.12292 2.10145 2.10168 2.07998 2.07012 2.12754 2.08553 2.11041 2.06113 2.11164 1.94645 1.94635 1.91766 1.84312 1.90414 1.90423 2.10288 2.08691 2.09337 2.10300 2.08684 2.09334 2.09423 2.09383 2.09513 2.09411 2.09380 2.09528 2.09217 2.09547 2.09555 3.14124 -0.00049 3.14044 1.03181 -1.03389 3.14114 -0.00049 -0.00059 3.14096 -0.00006 -3.14152 3.14148 0.00002 -3.14137 0.00027 0.00028 -3.14127 2.11366 -2.11365 0.00002 -1.02799 1.02789 3.14156 3.14115 -0.00057 -0.00031 3.14115 -3.14098 0.00067 0.00047 -3.14107 -1.56193 1.56645 0.51117 -2.64364 2.64820 -0.50661 3.14153 0.00005 -0.00011 -3.14159 3.12578 -0.00963 -0.00276 -3.13817 -3.12576 0.00977 0.00278 3.13831 -0.00027 3.14121 3.14128 -0.00043 0.00157 -3.14126 3.13695 -0.00589 -0.00161 3.14137 -3.13711 0.00586 -0.00037 3.14022 -3.14071 -0.00012 0.00038 -3.14021 3.14059 0.00000 -0.00039 0.00014 -0.00048 -0.00065 -0.00061 -0.00006 0.00033 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0.00017 0.00018 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00008 -0.00011 -0.00001 0.00009 -0.00009 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00007 -0.00014 -0.00005 -0.00027 0.00020 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00016 0.00027 0.00037 -0.00005 -0.00016 -0.00027 -0.00038 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00004 -0.00019 -0.00006 0.00008 -0.00004 0.00019 0.00006 -0.00011 0.00015 -0.00023 0.00003 0.00011 -0.00015 0.00023 -0.00002 -0.00086 0.00034 -0.00097 -0.00113 -0.00180 -0.00016 0.00128 -0.00075 0.00025 -0.00066 0.00031 -0.00003 -0.00003 -0.00018 0.00144 0.00005 0.00008 -0.00012 0.00030 -0.00018 0.00029 0.00029 -0.00007 0.00024 -0.00003 0.00024 -0.00004 0.00020 0.00005 0.00021 0.00005 0.00000 -0.00088 -0.00087 0.00162 -0.00075 0.00165 -0.00037 -0.00128 0.00129 -0.00184 0.00055 -0.00049 0.00003 0.00010 0.00009 0.00009 0.00017 -0.00082 0.00086 -0.00004 0.00050 0.00189 -0.00239 -0.00019 -0.00015 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0.00026 0.00026 -0.00013 0.00018 -0.00008 0.00017 -0.00008 0.00012 0.00001 0.00013 0.00002 -0.00003 -0.00054 -0.00092 0.00159 -0.00067 0.00167 -0.00022 -0.00146 0.00114 -0.00174 0.00060 -0.00063 -0.00006 0.00000 0.00022 0.00022 0.00022 -0.00086 0.00094 -0.00008 0.00043 0.00200 -0.00242 -0.00018 -0.00014 0.00033 -0.00019 -0.00082 0.00101 0.00119 -0.00079 -0.00040 0.00059 0.00062 0.00144 -0.00154 -0.00064 -0.00063 -0.00021 0.00020 0.00001 -0.00023 0.00020 0.00002 0.00007 -0.00003 -0.00003 0.00007 -0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00023 -0.00007 -0.00045 -0.00032 -0.00055 -0.00018 -0.00020 0.00004 0.00002 -0.00001 0.00005 -0.00004 0.00002 -0.00001 0.00001 0.00001 0.00004 0.00045 -0.00069 -0.00010 0.00042 -0.00072 -0.00013 0.00014 0.00009 -0.00001 -0.00006 -0.00014 -0.00015 0.00002 0.00001 -0.00114 0.00014 -0.00148 -0.00020 -0.00088 0.00040 0.00003 -0.00002 0.00000 -0.00004 0.00098 0.00176 -0.00028 0.00049 -0.00098 -0.00174 0.00028 -0.00048 -0.00002 0.00003 -0.00001 0.00004 0.00035 0.00002 -0.00043 -0.00076 -0.00035 -0.00001 0.00041 0.00075 -0.00041 -0.00121 -0.00008 -0.00088 0.00041 0.00121 0.00008 0.00088 2.63144 2.82669 2.45035 2.44738 2.78978 2.66577 2.71085 2.86534 2.67956 2.68541 2.85045 2.09314 2.09309 2.06765 2.67591 2.67823 2.67819 2.64928 2.06481 2.06528 2.08487 2.08488 2.08425 2.66871 2.07246 2.66878 2.07247 2.67298 2.06996 2.67293 2.06995 2.07048 2.05513 2.14015 2.06235 2.08068 2.03144 2.06415 2.18759 2.00965 2.17846 2.09508 1.87919 1.89097 1.89089 1.94730 1.94755 1.90611 2.13781 2.09189 2.05348 2.13722 2.02547 2.12050 2.10128 2.10154 2.08031 2.06993 2.12672 2.08654 2.11161 2.06034 2.11124 1.94704 1.94696 1.91910 1.84158 1.90350 1.90360 2.10267 2.08711 2.09338 2.10277 2.08704 2.09336 2.09430 2.09379 2.09510 2.09418 2.09377 2.09524 2.09214 2.09549 2.09556 3.14102 -0.00055 3.13999 1.03149 -1.03444 3.14096 -0.00070 -0.00055 3.14098 -0.00007 -3.14147 3.14145 0.00004 -3.14139 0.00028 0.00029 -3.14123 2.11411 -2.11435 -0.00008 -1.02757 1.02716 3.14143 3.14129 -0.00048 -0.00032 3.14109 -3.14112 0.00051 0.00050 -3.14106 -1.56307 1.56659 0.50969 -2.64384 2.64732 -0.50621 3.14156 0.00003 -0.00010 3.14155 3.12676 -0.00787 -0.00305 -3.13767 -3.12674 0.00803 0.00307 3.13783 -0.00029 3.14124 3.14126 -0.00040 0.00192 -3.14125 3.13652 -0.00665 -0.00196 3.14135 -3.13670 0.00661 -0.00078 3.13901 -3.14079 -0.00101 0.00079 -3.13899 3.14067 0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000168 0.009079 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.778297e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 6 7 4 4 9 8 9 13 8 11 10 19 20 21 12 14 15 12 22 23 24 25 26 16 27 17 28 18 29 18 30 31 1.3929 1.4956 1.2972 1.2957 1.4776 1.4107 1.4339 1.5167 1.4178 1.4214 1.5082 1.1077 1.1076 1.0943 1.4152 1.4173 1.4172 1.402 1.0925 1.093 1.1031 1.1031 1.103 1.4121 1.0967 1.4122 1.0967 1.4144 1.0954 1.4144 1.0954 1.0957 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 2 2 3 8 8 9 1 1 8 1 1 1 10 10 19 5 5 6 4 4 5 7 7 14 6 6 12 9 9 11 5 5 5 24 24 25 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 3 9 9 9 13 13 8 11 11 10 19 20 19 20 20 6 21 21 5 12 12 14 15 15 12 22 22 11 23 23 24 25 26 25 26 26 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 117.7811 122.6745 118.0728 119.2526 116.2971 118.2796 125.4233 115.0791 124.9162 120.0048 107.7058 108.3482 108.3398 111.5594 111.5738 109.1994 122.537 119.8023 117.6607 122.4291 115.9366 121.6343 120.4044 120.4173 119.174 118.6091 121.899 119.4919 120.9177 118.0942 120.9881 111.5232 111.5174 109.8738 105.6031 109.0992 109.1043 120.4864 119.5712 119.9414 120.4928 119.5669 119.9394 119.9905 119.9674 120.042 119.9836 119.9658 120.0506 119.8725 120.0616 120.0659 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 7 7 6 6 6 2 2 3 3 9 9 13 13 8 8 13 13 8 8 8 9 9 9 1 1 11 11 1 1 8 8 1 1 19 19 20 20 4 4 5 5 7 7 15 15 7 7 14 14 6 6 22 22 10 10 27 27 10 10 28 28 14 14 29 29 15 15 30 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 7 7 7 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 11 10 19 20 5 12 5 12 6 21 6 21 4 12 4 12 24 25 26 24 25 26 5 21 5 21 12 22 12 22 14 15 14 15 14 15 11 23 11 23 16 27 16 27 17 28 17 28 9 23 9 23 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 179.98 -0.0279 179.9341 59.1183 -59.2377 179.9743 -0.0283 -0.0338 179.9635 -0.0034 -179.996 179.9936 0.0011 -179.9873 0.0155 0.0159 -179.9813 121.1035 -121.1033 0.0014 -58.8997 58.8935 179.9981 179.9746 -0.0327 -0.018 179.9747 -179.9646 0.0381 0.0272 -179.9701 -89.4917 89.7511 29.2878 -151.4694 151.7306 -29.0266 179.9964 0.0029 -0.0062 180.0002 179.0937 -0.5515 -0.1584 -179.8037 -179.0927 0.5599 0.1593 179.8119 -0.0155 179.9779 179.9819 -0.0247 0.0902 -179.9812 179.7342 -0.3372 -0.0921 179.9872 -179.7434 0.3359 -0.021 179.9215 -179.9495 -0.007 0.0219 -179.9206 179.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.239732 0.000000 6.300501 2.155231 0.000000 5.596592 1.225399 1.222756 0.000000 3.607866 3.606756 2.826456 2.527950 0.000000 1.359568 4.889972 4.989962 4.241472 2.430102 0.000000 1.471568 6.938743 7.372455 6.510250 4.860836 2.435723 0.000000 2.308699 4.719212 4.215285 3.781239 1.395211 1.408225 3.679554 0.000000 4.137235 2.296598 2.317837 1.459587 1.423414 2.783475 5.090538 2.422876 0.000000 2.331297 8.361355 8.611667 7.842609 5.938662 3.624851 1.501940 4.616091 6.393773 0.000000 2.461881 4.057468 4.747858 3.739909 2.848723 1.411045 2.885622 2.460801 2.437337 4.337882 0.000000 3.682752 2.672612 3.564587 2.451668 2.460523 2.399288 4.267781 2.803370 1.413220 5.704905 1.384877 0.000000 4.795030 4.213653 2.631006 2.991065 1.484336 3.786435 6.160088 2.489567 2.541204 7.080754 4.332999 3.831412 0.000000 3.156344 9.114183 9.293783 8.568341 6.608803 4.416154 2.516046 5.283526 7.131254 1.402701 5.169717 6.499410 7.667039 0.000000 3.161303 9.116688 9.298454 8.572021 6.614284 4.420253 2.516107 5.289468 7.135085 1.402698 5.171461 6.501533 7.673601 2.429360 0.000000 4.364084 10.458806 10.531948 9.863922 7.784907 5.679587 3.799240 6.420993 8.417619 2.423516 6.520289 7.849729 8.732755 1.397546 2.799832 0.000000 4.367680 10.460997 10.536087 9.867132 7.789579 5.682785 3.799274 6.425903 8.420877 2.423504 6.521675 7.851492 8.738541 2.799815 1.397547 2.422808 0.000000 4.859568 11.072174 11.102832 10.454494 8.314593 6.218499 4.300241 6.923914 8.994909 2.798325 7.101432 8.446121 9.224135 2.423266 2.423278 1.398762 1.398766 0.000000 2.098671 6.780032 7.390808 6.461502 5.054751 2.714033 1.104511 4.011166 5.104494 2.186133 2.827354 4.154361 6.407870 2.695658 3.414982 4.071525 4.578305 4.839997 0.000000 2.098713 6.779398 7.390120 6.460832 5.054048 2.713546 1.104505 4.010533 5.103828 2.186267 2.826889 4.153801 6.407122 3.416456 2.694145 4.579525 4.070637 4.840256 1.813105 0.000000 2.482378 5.710012 4.929520 4.688657 2.168991 2.156051 3.953737 1.090145 3.424717 4.556896 3.434202 3.892824 2.715120 5.112032 5.119415 6.083582 6.089812 6.520107 4.420032 4.419422 0.000000 2.774250 4.692493 5.686054 4.596472 3.933393 2.185344 2.604996 3.448934 3.418884 4.104803 1.084674 2.144948 5.417673 4.957113 4.956819 6.319568 6.319332 6.901097 2.364490 2.364258 4.333011 0.000000 4.606119 2.315464 3.846840 2.627467 3.446548 3.405331 4.955107 3.902217 2.166562 6.443123 2.158140 1.099143 4.705601 7.242037 7.243015 8.616978 8.617802 9.229119 4.714770 4.714284 4.991862 2.481741 0.000000 5.499214 4.130233 2.370793 2.952671 2.151507 4.449423 6.823052 3.240856 2.859063 7.779345 4.851988 4.192970 1.106172 8.238120 8.498105 9.327832 9.557648 9.938972 6.919466 7.143955 3.504333 5.916561 4.945282 0.000000 5.499276 4.130250 2.371009 2.952744 2.151505 4.449409 6.822907 3.240826 2.859080 7.779154 4.851956 4.192953 1.106167 8.491629 8.244391 9.551839 9.333369 9.938767 7.144551 6.918532 3.504269 5.916512 4.945266 1.747171 0.000000 4.777557 5.297133 3.700248 4.078652 2.171361 4.029248 6.225082 2.623262 3.472818 6.936238 4.871814 4.631743 1.096870 7.444998 7.452525 8.383661 8.390375 8.820831 6.572506 6.571788 2.382310 5.937194 5.595711 1.778656 1.778655 0.000000 3.260307 8.776590 8.997025 8.263761 6.420702 4.328461 2.725600 5.184896 6.873587 2.165957 4.981670 6.239048 7.487839 1.089288 3.417736 2.158372 3.889035 3.409509 2.490545 3.746380 5.101035 4.781906 6.943619 7.927523 8.389855 7.328457 0.000000 3.268940 8.781317 9.005709 8.270651 6.430837 4.336001 2.725782 5.195765 6.880759 2.165998 4.984989 6.243082 7.499887 3.417762 1.089279 3.889044 2.158322 3.409484 3.744243 2.487443 5.114284 4.781453 6.945531 8.401459 7.939374 7.342148 4.319849 0.000000 5.176277 11.128204 11.164386 10.525252 8.448110 6.436770 4.672147 7.113047 9.101464 3.410569 7.272380 8.566243 9.338829 2.157758 3.889066 1.089244 3.409851 2.160207 4.768516 5.527582 6.739032 7.082713 9.325985 9.846507 10.221479 8.955822 2.483470 4.978255 0.000000 5.181683 11.131881 11.171349 10.530619 8.455784 6.441802 4.672203 7.120947 9.106839 3.410559 7.274601 8.569129 9.348472 3.889049 2.157757 3.409847 1.089245 2.160205 5.525900 4.767043 6.749052 7.082346 9.327350 10.231019 9.855994 8.967019 4.978247 2.483397 4.309304 0.000000 5.910453 12.138570 12.109739 11.495599 9.304124 7.269825 5.389463 7.909302 10.036794 3.887555 8.183781 9.522470 10.146313 3.409776 3.409782 2.160184 2.160183 1.089232 5.908949 5.909225 7.431671 7.989858 10.315527 10.859974 10.859768 9.676187 4.307913 4.307868 2.487920 2.487907 0.000000 1.4589411 0.1468784 0.1403040 -9.97457 -9.95567 -9.94284 -9.93090 -9.92791 -9.92486 -9.91770 -9.91767 -9.91672 -9.91622 -9.91610 -9.91599 -9.89056 -1.15801 -1.00572 -0.98471 -0.81765 -0.80039 -0.74707 -0.72569 -0.71747 -0.69327 -0.66674 -0.63465 -0.61115 -0.56713 -0.56449 -0.54675 -0.52915 -0.49646 -0.49062 -0.48317 -0.48072 -0.45819 -0.45228 -0.42983 -0.42092 -0.40990 -0.40365 -0.39569 -0.38986 -0.38773 -0.38436 -0.37859 -0.34901 -0.34381 -0.33944 -0.33408 -0.31867 -0.31520 -0.29943 -0.29856 -0.26102 -0.24687 -0.24347 -0.24236 -0.24086 -0.22435 -0.21759 -0.10764 -0.05663 -0.05259 -0.04877 -0.02721 0.04963 0.07003 0.07482 0.08902 0.08986 0.09786 0.10811 0.12170 0.12741 0.12999 0.13392 0.13916 0.13964 0.14693 0.15310 0.16043 0.16891 0.17789 0.18496 0.19803 0.20374 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85929 0.94850 0.89480 1.00520 1.14814 1.28961 0.17936 0.32127 0.45430 1.13258 0.85896 0.97913 0.90774 1.31127 0.98517 1.05845 0.40067 0.20664 0.36400 1.13258 0.85895 0.97921 0.91152 1.23385 1.07316 1.05092 0.35412 0.23283 0.36663 1.15949 0.83052 0.89962 0.56080 1.03193 0.96842 0.98723 0.18966 0.03637 0.29962 1.17440 0.81391 0.76509 0.34171 0.93427 0.91693 0.73517 -0.11333 -0.21288 0.19374 1.17444 0.81394 0.78525 0.27566 0.78655 0.97493 0.78727 -0.05426 -0.09913 0.18323 1.17438 0.81402 0.74495 0.71659 0.83529 0.79367 0.97988 0.08555 0.09922 0.24708 1.17429 0.81400 0.74691 0.57091 0.92083 0.92842 0.80214 0.12454 0.24620 0.24351 1.17427 0.81391 0.75495 0.40839 0.77949 0.94677 0.88289 -0.00605 -0.13670 0.23207 1.17434 0.81389 0.75631 0.37835 0.87963 0.79907 0.92954 -0.12254 0.12841 -0.24097 1.17425 0.81412 0.74435 0.53086 0.93024 0.92136 0.81563 0.01346 0.12277 0.28038 1.17437 0.81396 0.75311 0.57509 0.93648 0.94810 0.73321 0.09800 0.11822 0.21249 1.17415 0.81427 0.72497 0.72342 0.93770 0.87910 0.93407 0.19869 0.17277 0.24187 1.17437 0.81402 0.75498 0.53717 0.90409 0.78576 0.93504 0.10299 0.22079 0.16673 1.17437 0.81402 0.75497 0.53723 0.90417 0.78620 0.93450 0.10371 0.22445 0.16337 1.17439 0.81412 0.75656 0.50689 0.89989 0.78116 0.94009 0.05193 0.20851 0.09587 1.17439 0.81412 0.75656 0.50690 0.89985 0.78068 0.94062 0.05166 0.20511 0.09950 1.17440 0.81414 0.75727 0.51964 0.91738 0.78181 0.91810 0.16093 0.22388 -0.03479 0.51505 0.26126 0.51507 0.26123 0.51201 0.21242 0.51888 0.21547 0.50492 0.21489 0.50308 0.24529 0.50309 0.24530 0.51525 0.26423 0.51870 0.24184 0.51872 0.24192 0.51863 0.24733 0.51863 0.24731 0.51845 0.24491 6.6734 -0.2196 0.0132 6.6770 -129.3264 -100.9480 -98.7395 -4.2060 -0.1718 -0.0866 -19.6550 8.7233 10.9318 -4.2060 -0.1718 -0.0866 301.9956 -3.4986 1.0549 -7.2704 56.6274 2.3601 17.8773 -1.1463 0.2764 -0.4813 -9389.6537 -763.2438 -337.3850 88.9946 -12.6760 -35.8565 -2.6242 -9.7861 -5.0356 -1656.4192 -1338.5455 -202.8806 -6.7424 -4.8591 3.8049 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 0 230.15469999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.356597 0.000000 6.439750 2.275155 0.000000 5.675037 1.297198 1.295695 0.000000 3.696402 3.702363 2.880752 2.551762 0.000000 1.392919 4.978590 5.092529 4.284861 2.480339 0.000000 1.495648 7.018497 7.503485 6.569792 4.951135 2.473708 0.000000 2.371655 4.796108 4.282901 3.799879 1.410740 1.417846 3.747030 0.000000 4.198458 2.381151 2.394383 1.477563 1.433883 2.810016 5.141320 2.416309 0.000000 2.425642 8.488794 8.821178 7.967117 6.120639 3.728651 1.508210 4.788637 6.509759 0.000000 2.495454 4.111335 4.837618 3.761310 2.887729 1.421444 2.907913 2.458957 2.451031 4.389870 0.000000 3.739473 2.710037 3.636820 2.452608 2.487494 2.427900 4.308464 2.801804 1.415238 5.782322 1.402024 0.000000 4.876692 4.399647 2.744134 3.105350 1.516697 3.843034 6.255872 2.513562 2.622486 7.275815 4.402642 3.910579 0.000000 3.267658 9.269908 9.541052 8.726301 6.828545 4.544814 2.539077 5.493785 7.279053 1.417256 5.242325 6.600179 7.904422 0.000000 3.270212 9.273850 9.545263 8.730348 6.832495 4.547788 2.539214 5.497408 7.282843 1.417226 5.244834 6.603304 7.908607 2.444455 0.000000 4.493459 10.647299 10.824611 10.060552 8.048127 5.833732 3.838079 6.674022 8.600697 2.456298 6.613304 7.974928 9.020224 1.412122 2.824598 0.000000 4.495391 10.650792 10.828377 10.064121 8.051536 5.836117 3.838256 6.677063 8.603966 2.456388 6.615363 7.977580 9.023941 2.824741 1.412166 2.448236 0.000000 4.997612 11.276989 11.416364 10.669184 8.596928 6.384461 4.346280 7.195285 9.194243 2.838153 7.204680 8.583541 9.532993 2.447738 2.447661 1.414417 1.414383 0.000000 2.122949 6.828905 7.499859 6.496631 5.127405 2.740785 1.107669 4.061221 5.135252 2.174719 2.833678 4.174953 6.493226 2.699812 3.420339 4.091210 4.599485 4.867371 0.000000 2.122823 6.831325 7.501202 6.498448 5.128112 2.741489 1.107646 4.061410 5.136802 2.174881 2.835588 4.177035 6.493501 3.421169 2.699253 4.600117 4.091029 4.867646 1.805758 0.000000 2.533191 5.794554 4.991506 4.711793 2.173045 2.155980 4.026631 1.094273 3.420926 4.762077 3.434053 3.895452 2.700919 5.363068 5.366595 6.389248 6.392263 6.848125 4.478984 4.478380 0.000000 2.804265 4.723716 5.775523 4.613035 3.980122 2.203493 2.614383 3.460887 3.435225 4.111269 1.092531 2.160431 5.495172 4.978073 4.979506 6.354230 6.355426 6.943400 2.356919 2.359260 4.347804 0.000000 4.658949 2.299989 3.894605 2.601867 3.459426 3.431016 4.990713 3.894156 2.157413 6.496562 2.176755 1.092996 4.777430 7.314187 7.317128 8.708267 8.710803 9.330918 4.730979 4.733532 4.988082 2.502657 0.000000 5.578647 4.352834 2.509272 3.101511 2.178280 4.508653 6.918811 3.258947 2.959044 7.966546 4.934107 4.291153 1.103124 8.467906 8.722061 9.604943 9.830129 10.235251 7.008630 7.231870 3.480549 6.007616 5.042671 0.000000 5.578728 4.353013 2.509122 3.101554 2.178217 4.508531 6.918711 3.258893 2.958921 7.966999 4.933787 4.290877 1.103136 8.718536 8.472903 9.827373 9.609827 10.236426 7.231118 7.008659 3.480512 6.007160 5.042412 1.757388 0.000000 4.751021 5.465389 3.836854 4.179249 2.157410 3.986067 6.217991 2.568235 3.504122 7.042852 4.851850 4.643173 1.103006 7.601002 7.605080 8.599862 8.603511 9.061642 6.559199 6.558943 2.282971 5.922776 5.607910 1.797154 1.797220 0.000000 3.355939 8.917868 9.225403 8.405781 6.620235 4.442144 2.743847 5.372078 7.006213 2.178443 5.044899 6.328661 7.705321 1.096737 3.438156 2.177821 3.921470 3.441321 2.491686 3.748746 5.322411 4.797982 7.007106 8.140950 8.597498 7.464165 0.000000 3.360360 8.925107 9.233137 8.413225 6.627487 4.447538 2.744014 5.378682 7.013192 2.178379 5.049481 6.334407 7.712984 3.438142 1.096748 3.921339 2.177848 3.441260 3.747524 2.490215 5.328774 4.800545 7.012499 8.604594 8.149465 7.471597 4.343719 0.000000 5.306538 11.324306 11.469475 10.732072 8.721611 6.594751 4.714547 7.374215 9.293174 3.447201 7.369158 8.696310 9.640718 2.176966 3.919962 1.095366 3.441435 2.179833 4.792906 5.552030 7.054907 7.119885 9.420565 10.139425 10.510531 9.192101 2.506669 5.016703 0.000000 5.309372 11.330019 11.475699 10.737911 8.727125 6.598412 4.714702 7.379040 9.298450 3.447246 7.372325 8.700514 9.646842 3.920100 2.176984 3.441494 1.095361 2.179890 5.551118 4.792365 7.059718 7.121651 9.424600 10.515636 10.146983 9.198133 5.016829 2.506656 4.347562 0.000000 6.054628 12.359540 12.446826 11.729660 9.606812 7.445948 5.441942 8.198770 10.252893 3.933822 8.295642 9.670781 10.480488 3.440779 3.440762 2.180293 2.180310 1.095669 5.943150 5.943464 7.782104 8.037857 10.425695 11.181148 11.182527 9.948912 4.346534 4.346555 2.511649 2.511826 0.000000 1.4249259 0.1404602 0.1342451 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7622 LenP2D= 24810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.167955735371 -820.311655746311 -0.143700010940 -820.523662102649 -0.212006356338 -820.543039378854 -0.019377276205 -820.549736950065 -0.006697571211 -820.555796599238 -0.006059649173 -820.558218042035 -0.002421442797 -820.558384226296 -0.000166184260 -820.558392202472 -0.000007976176 -820.558371154127 0.000021048345 -820.558371219814 -0.000000065687 -820.558371507530 -0.000000287716 -820.558371562470 -0.000000054939 -820.558371648122 -0.000000085653 -820.558371653167 -0.000000005045 -820.558371653571 -0.000000000404 -820.558371653670 -0.000000000099 -820.558371653674 -0.000000000004 -820.558371654 18 8.177342307338e+02 -4.287449370143e+03 1.462540750622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62551742e+00 -8.64159355e-02 5.18720096e-03 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012535172 0.005081959 0.000131560 -0.034835656 -0.089444083 -0.001843224 -0.055051251 0.079310791 0.001400855 0.066712423 0.001083384 0.000201106 -0.006661761 0.001081389 -0.000006276 -0.006740794 0.005919936 0.000078617 0.002113211 0.004616078 0.000089268 -0.004029013 -0.003472820 -0.000085624 0.020798994 -0.004644860 -0.000030481 -0.005074273 -0.014132842 -0.000241669 0.007804256 0.000539920 0.000036674 -0.017520930 -0.008636382 -0.000204742 -0.014105083 0.019080697 0.000334134 -0.002211044 -0.001461783 -0.004635811 -0.002200526 -0.001651607 0.004538489 0.004199418 0.003338068 -0.009902306 0.004242340 0.002919552 0.010033778 0.009797308 0.004072283 0.000124130 0.001760778 -0.002836955 -0.000816760 0.001772429 -0.002851831 0.000707775 0.000941279 0.001349979 0.000035511 0.002812485 -0.004667311 -0.000081722 0.000750204 0.004015734 0.000079219 0.000898949 0.000611869 0.001241264 0.000886777 0.000652457 -0.001208227 0.007010218 0.000536448 0.000028552 -0.002512034 -0.001757464 -0.003777293 -0.002529451 -0.001937244 0.003685042 0.002146815 0.000973611 -0.003625445 0.002140382 0.000802688 0.003674608 0.004148376 0.001508341 0.000038998 0.089444083 0.016622187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -820.576311966255 -820.578041095405 -0.001729129150 -820.578057846464 -0.000016751059 -820.578053632054 0.000004214410 -820.578061662262 -0.000008030208 -820.578098722292 -0.000037060029 -820.578098471461 0.000000250830 -820.578098440938 0.000000030523 -820.578098941901 -0.000000500963 -820.578099123379 -0.000000181478 -820.578099128872 -0.000000005493 -820.578099129149 -0.000000000277 -820.578099129166 -0.000000000017 -820.578099129175 -0.000000000009 -820.578099129 14 8.166419577181e+02 -4.244341067474e+03 1.441721218828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85926 0.95082 0.90744 0.98394 1.14013 1.29016 0.19353 0.32896 0.45847 1.13275 0.85885 0.98887 0.93083 1.31392 0.92214 1.05359 0.42826 0.21529 0.38168 1.13275 0.85885 0.98891 0.93428 1.19070 1.05520 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1.17442 0.81415 0.75639 0.51897 0.89799 0.77167 0.93398 0.04649 0.21787 0.09357 1.17442 0.81415 0.75638 0.51899 0.89791 0.77128 0.93445 0.04613 0.21517 0.09664 1.17444 0.81416 0.75756 0.53243 0.91814 0.76910 0.91033 0.15583 0.22878 -0.03282 0.51344 0.26574 0.51346 0.26563 0.51090 0.22282 0.51555 0.22143 0.50579 0.20845 0.50413 0.24222 0.50413 0.24222 0.51303 0.27259 0.51540 0.24965 0.51540 0.24970 0.51548 0.25297 0.51548 0.25294 0.51534 0.25094 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.245095 -0.226180 -0.215582 0.019943 0.418752 0.358590 -0.468599 -0.541912 0.201173 0.478869 -0.333373 -0.369946 -0.771686 -0.385328 -0.385833 -0.225495 -0.225518 -0.227946 0.220821 0.220911 0.266280 0.263018 0.285766 0.253647 0.253652 0.214383 0.234945 0.234896 0.231548 0.231578 0.233720 0.00000 2.83149321e+00 1.72194940e-02 9.68830682e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1969 0.0438 0.0246 7.1971 -130.5269 -101.7296 -99.0837 -6.3862 -0.2569 -0.0931 -20.0801 8.7172 11.3630 -6.3862 -0.2569 -0.0931 344.6210 2.3892 1.1786 -9.4733 65.7246 2.7974 21.4175 -0.6470 0.4310 -0.4765 -9836.3616 -778.7248 -341.3966 33.5551 -16.6234 -48.5693 -3.2845 -10.9015 -5.6752 -1746.6185 -1402.0371 -206.5464 -7.6718 -5.4363 2.0446 0 -820.5780991 6.174E-9 2.686E-4 -14.9290981,6.4809901,8.448108,-4.7479815,-0.1910023,-0.0692294 C01 [X(C14H13N1O3)] 2.8314932 0.0172195 0.0096883 @ -0.000316111 -0.000038432 0.000004856 -0.000137813 0.000559038 0.000004832 0.000459101 -0.000460415 -0.000014245 0.000282408 -0.000014836 0.000019040 0.000615142 0.000156435 0.000001078 0.000160452 0.000005375 -0.000012920 -0.000101947 -0.000290778 -0.000001361 -0.000168359 0.000419061 0.000006972 -0.001946563 -0.000039405 -0.000009505 0.000073613 0.000181900 -0.000000165 0.000078730 -0.000006002 0.000004480 0.000792497 -0.000093529 -0.000000580 0.000358416 -0.000452655 -0.000002354 -0.000132235 -0.000143234 -0.000101023 -0.000127593 -0.000132911 0.000105605 0.000042342 0.000039066 -0.000054542 0.000035109 0.000035408 0.000057601 0.000093198 0.000096793 -0.000001770 0.000006956 0.000004113 -0.000003742 0.000015825 -0.000002179 0.000000985 0.000035991 -0.000061853 -0.000000861 0.000180784 -0.000033747 -0.000000682 0.000019112 0.000082476 0.000003572 -0.000137661 0.000072615 -0.000025075 -0.000138486 0.000072112 0.000020761 -0.000100448 0.000053699 -0.000000369 -0.000000414 0.000018527 -0.000010635 -0.000000450 0.000018655 0.000010538 0.000012801 0.000000386 -0.000028176 0.000013445 0.000000895 0.000028574 0.000032158 -0.000046575 -0.000000889 230.15469999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000257720 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24042.inp" -scrdir="/scratch/" chk=000257720-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257720 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001943 0.000268 0.019277 0.006263 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.576904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.3997781428 206 484 206 64 64 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 31 31 31 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 0 230.15469999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.356597 0.000000 6.439750 2.275155 0.000000 5.675038 1.297197 1.295695 0.000000 3.696402 3.702363 2.880752 2.551762 0.000000 1.392919 4.978591 5.092530 4.284862 2.480339 0.000000 1.495648 7.018498 7.503485 6.569792 4.951135 2.473708 0.000000 2.371655 4.796108 4.282901 3.799879 1.410740 1.417846 3.747030 0.000000 4.198458 2.381151 2.394384 1.477564 1.433882 2.810016 5.141319 2.416309 0.000000 2.425642 8.488795 8.821178 7.967117 6.120639 3.728651 1.508210 4.788637 6.509759 0.000000 2.495454 4.111336 4.837618 3.761311 2.887728 1.421443 2.907913 2.458956 2.451031 4.389870 0.000000 3.739473 2.710037 3.636820 2.452609 2.487493 2.427900 4.308464 2.801804 1.415238 5.782322 1.402025 0.000000 4.876692 4.399647 2.744134 3.105351 1.516698 3.843034 6.255872 2.513562 2.622486 7.275816 4.402642 3.910579 0.000000 3.267658 9.269909 9.541053 8.726302 6.828545 4.544814 2.539077 5.493785 7.279053 1.417256 5.242325 6.600179 7.904422 0.000000 3.270212 9.273850 9.545263 8.730349 6.832495 4.547787 2.539214 5.497408 7.282843 1.417226 5.244834 6.603304 7.908607 2.444455 0.000000 4.493459 10.647300 10.824612 10.060553 8.048127 5.833733 3.838080 6.674022 8.600697 2.456298 6.613304 7.974928 9.020224 1.412123 2.824598 0.000000 4.495391 10.650792 10.828377 10.064121 8.051535 5.836117 3.838256 6.677063 8.603965 2.456388 6.615362 7.977580 9.023941 2.824740 1.412166 2.448237 0.000000 4.997612 11.276990 11.416365 10.669184 8.596928 6.384461 4.346280 7.195285 9.194242 2.838152 7.204680 8.583541 9.532993 2.447737 2.447661 1.414416 1.414383 0.000000 2.122949 6.828906 7.499860 6.496631 5.127405 2.740786 1.107669 4.061221 5.135252 2.174719 2.833678 4.174954 6.493226 2.699812 3.420338 4.091210 4.599485 4.867370 0.000000 2.122824 6.831326 7.501203 6.498449 5.128112 2.741489 1.107646 4.061410 5.136802 2.174881 2.835589 4.177035 6.493501 3.421169 2.699252 4.600117 4.091029 4.867646 1.805758 0.000000 2.533191 5.794554 4.991506 4.711793 2.173045 2.155980 4.026631 1.094273 3.420925 4.762078 3.434053 3.895452 2.700919 5.363069 5.366594 6.389249 6.392262 6.848125 4.478984 4.478380 0.000000 2.804265 4.723716 5.775523 4.613035 3.980121 2.203493 2.614383 3.460886 3.435225 4.111269 1.092531 2.160431 5.495172 4.978073 4.979506 6.354231 6.355426 6.943400 2.356919 2.359261 4.347803 0.000000 4.658950 2.299990 3.894606 2.601868 3.459426 3.431017 4.990713 3.894156 2.157413 6.496562 2.176755 1.092995 4.777430 7.314187 7.317128 8.708267 8.710803 9.330918 4.730979 4.733533 4.988083 2.502657 0.000000 5.578647 4.352834 2.509272 3.101512 2.178281 4.508654 6.918811 3.258947 2.959044 7.966547 4.934107 4.291154 1.103124 8.467907 8.722061 9.604944 9.830129 10.235251 7.008631 7.231871 3.480549 6.007616 5.042672 0.000000 5.578728 4.353013 2.509122 3.101554 2.178217 4.508532 6.918712 3.258893 2.958921 7.967000 4.933787 4.290877 1.103137 8.718537 8.472903 9.827374 9.609827 10.236427 7.231119 7.008659 3.480512 6.007160 5.042412 1.757389 0.000000 4.751021 5.465389 3.836854 4.179249 2.157410 3.986067 6.217991 2.568235 3.504122 7.042852 4.851850 4.643173 1.103006 7.601003 7.605080 8.599862 8.603511 9.061643 6.559200 6.558943 2.282971 5.922776 5.607910 1.797154 1.797220 0.000000 3.355939 8.917868 9.225403 8.405781 6.620235 4.442144 2.743847 5.372078 7.006213 2.178442 5.044899 6.328661 7.705321 1.096737 3.438156 2.177821 3.921470 3.441321 2.491686 3.748746 5.322411 4.797982 7.007107 8.140951 8.597498 7.464165 0.000000 3.360359 8.925107 9.233137 8.413225 6.627486 4.447537 2.744014 5.378681 7.013191 2.178378 5.049481 6.334407 7.712984 3.438142 1.096748 3.921340 2.177848 3.441260 3.747523 2.490214 5.328774 4.800544 7.012498 8.604594 8.149465 7.471597 4.343719 0.000000 5.306538 11.324306 11.469476 10.732072 8.721611 6.594751 4.714547 7.374215 9.293174 3.447200 7.369158 8.696311 9.640718 2.176966 3.919961 1.095365 3.441435 2.179833 4.792906 5.552030 7.054907 7.119885 9.420565 10.139425 10.510532 9.192101 2.506669 5.016703 0.000000 5.309373 11.330020 11.475700 10.737912 8.727125 6.598412 4.714703 7.379040 9.298449 3.447247 7.372325 8.700515 9.646843 3.920100 2.176985 3.441495 1.095361 2.179891 5.551118 4.792365 7.059718 7.121651 9.424600 10.515636 10.146983 9.198134 5.016829 2.506656 4.347562 0.000000 6.054629 12.359541 12.446827 11.729661 9.606812 7.445948 5.441942 8.198771 10.252893 3.933822 8.295642 9.670781 10.480488 3.440779 3.440762 2.180293 2.180310 1.095669 5.943150 5.943464 7.782105 8.037857 10.425695 11.181148 11.182527 9.948912 4.346533 4.346556 2.511649 2.511827 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:13,18,16,17,14,15,11,12,8,7,5,10,6,9,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:31OO1O1NC3C3CC3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;;s1;s1;s5s6;s4s5;s7;s6;s9s11;s5;s10;s10;s14;s15;s16s17;s7;s7;s8;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4249260 0.1404602 0.1342451 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= 9045 NPrTT= 46777 LenC2= 7622 LenP2D= 24810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.44D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.179171788440 -820.320572795435 -0.141401006995 -820.522110652297 -0.201537856863 -820.236318089077 0.285792563220 -820.527913842802 -0.291595753725 -820.305243272017 0.222670570785 -820.557961821487 -0.252718549470 -820.574032871348 -0.016071049861 -820.577954930246 -0.003922058897 -820.578066117685 -0.000111187439 -820.578068439061 -0.000002321376 -820.578100570002 -0.000032130941 -820.578100253259 0.000000316743 -820.578100340455 -0.000000087196 -820.578100725064 -0.000000384608 -820.578100989055 -0.000000263992 -820.578100992832 -0.000000003777 -820.578100993068 -0.000000000236 -820.578100993106 -0.000000000038 -820.578100993096 0.000000000009 -820.578100993 20 8.166419488434e+02 -4.244341024901e+03 1.441721196921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747265. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 8.27D+02 2.23D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 5.82D+02 8.27D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 1.35D+00 1.28D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 1.06D-03 4.03D-03. 75 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 2.34D-07 5.62D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 2.99D-11 8.38D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 6.44D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.556 -11.496 143.468 0.074 0.031 115.580 535.251 -30.985 332.619 0.227 0.019 220.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1692.100S 2018-02-22T21:01:04.000+01:00 -18.81549 -18.78611 -18.78443 -14.19883 -9.99278 -9.97792 -9.96693 -9.95179 -9.93548 -9.93371 -9.93154 -9.92371 -9.92368 -9.92325 -9.92319 -9.92224 -9.92219 -9.89820 -1.09403 -0.99025 -0.93712 -0.81400 -0.79541 -0.74116 -0.72360 -0.71516 -0.69108 -0.66362 -0.63413 -0.61360 -0.56939 -0.56381 -0.54715 -0.53037 -0.49481 -0.48073 -0.47583 -0.45795 -0.45639 -0.44792 -0.42637 -0.42233 -0.41094 -0.40026 -0.39606 -0.38919 -0.38736 -0.38115 -0.37816 -0.34894 -0.34489 -0.33963 -0.33760 -0.32230 -0.31626 -0.30105 -0.29825 -0.25458 -0.24566 -0.24433 -0.24253 -0.24208 -0.22306 -0.22130 -0.12420 -0.06394 -0.05911 -0.05378 -0.03598 0.03835 0.06053 0.07223 0.07838 0.08228 0.09163 0.10244 0.11012 0.11749 0.12377 0.12481 0.13557 0.13558 0.14298 0.14468 0.15100 0.16119 0.16688 0.17521 0.18258 0.19165 0.20251 0.20451 0.21423 0.22701 0.23642 0.24645 0.24680 0.25202 0.26615 0.26709 0.27643 0.28446 0.28965 0.30480 0.31082 0.31217 0.32035 0.32743 0.33498 0.33725 0.34081 0.34867 0.35152 0.35187 0.35979 0.36290 0.36611 0.37821 0.38749 0.39136 0.39258 0.40303 0.40527 0.40729 0.41764 0.42342 0.42844 0.45568 0.46412 0.47916 0.48377 0.49174 0.50445 0.52889 0.53349 0.56240 0.56591 0.59432 0.59634 0.60146 0.60842 0.60990 0.61718 0.63277 0.64821 0.66416 0.68507 0.70667 0.71673 0.73746 0.74956 0.76434 0.78363 0.82642 0.83744 0.85326 0.87146 0.88105 0.89859 0.90444 0.90893 0.91263 0.93316 0.95427 0.96971 1.01092 1.01561 1.04034 1.06901 1.08226 1.08783 1.09434 1.10233 1.14915 1.15698 1.16149 1.23482 1.24038 1.28375 1.28644 1.31989 1.34258 1.38893 1.43553 1.48261 1.57875 1.75574 1.78921 22.25325 22.31380 22.50176 22.51688 22.53654 22.55445 22.58857 22.62714 22.63873 22.64787 22.65111 22.69712 22.76117 22.76221 31.35762 41.46547 41.54363 41.56805 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.245091 -0.226180 -0.215581 0.019945 0.418747 0.358572 -0.468607 -0.541911 0.201170 0.478858 -0.333360 -0.369940 -0.771686 -0.385328 -0.385818 -0.225502 -0.225512 -0.227950 0.220826 0.220913 0.266279 0.263018 0.285766 0.253648 0.253653 0.214384 0.234946 0.234893 0.231554 0.231572 0.233721 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 O O O N C C C C C C C C C C C C C C -0.245091 -0.226180 -0.215581 0.019945 0.418747 0.358572 -0.026868 -0.275632 0.201170 0.478858 -0.070341 -0.084174 -0.050000 -0.150382 -0.150925 0.006051 0.006061 0.005771 0.00000 -2.83155488e+00 6.32501302e-03 -1.37857000e-03 2.90556081e+02 -1.14961031e+01 1.43468042e+02 7.37868331e-02 3.06108667e-02 1.15579864e+02 -3.7470 -0.0004 0.0002 0.0009 6.6584 7.7246 9.0731 23.3733 32.8551 1 2 3 4 5 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