Gaussian 09 GINC-KIMIK2078 CBGUSER 000266919 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14939999999984 0 1 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25098.inp" -scrdir="/scratch/" chk=000266919.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 000266919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 13 13 13 14 16 16 17 17 18 19 11 12 15 9 11 20 11 12 22 7 15 26 14 18 19 10 14 12 21 15 16 17 23 18 24 19 25 27 28 1.2127 1.2107 1.1995 1.3999 1.4354 1.0321 1.4078 1.4475 1.0304 1.3542 1.444 1.0298 1.3062 1.3573 1.3573 1.3635 1.483 1.4528 1.0895 1.5031 1.3978 1.3978 1.1009 1.4067 1.0893 1.4066 1.0893 1.0983 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 11 12 7 7 15 6 18 4 4 10 9 9 12 1 1 4 2 2 5 15 15 16 7 7 9 3 3 6 13 13 18 13 13 19 8 8 16 8 8 17 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 12 22 22 15 26 26 14 19 10 14 14 12 21 21 4 5 5 5 10 10 16 17 17 9 23 23 6 13 13 18 24 24 19 25 25 16 27 27 17 28 28 122.3251 120.6266 117.0482 124.6506 117.1622 118.1872 117.9976 122.1341 119.8683 120.6253 118.3517 120.3212 118.9839 120.6949 122.5757 122.5727 114.8517 120.1226 124.2932 115.5842 116.8824 128.5744 114.5432 119.8441 119.8401 120.2812 118.7999 127.018 114.182 123.4954 126.2337 110.271 117.9591 121.4016 120.6334 117.9593 121.3999 120.6349 122.7239 116.1081 121.1679 122.7237 116.1064 121.1698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 20 9 9 20 20 12 12 22 22 11 11 22 22 15 26 7 7 26 26 6 6 19 19 18 18 4 4 14 14 4 4 10 10 9 9 21 21 16 16 17 17 15 15 17 17 15 15 16 16 13 13 24 24 13 13 25 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 7 7 15 15 15 15 14 14 18 18 19 19 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 14 10 14 1 5 1 5 1 4 1 4 2 10 2 10 14 14 3 13 3 13 9 23 16 27 17 28 12 21 12 21 7 23 7 23 2 5 2 5 3 6 3 6 18 24 18 24 19 25 19 25 8 27 8 27 8 28 8 28 0.0001 -179.9999 179.9996 -0.0004 179.9996 0.0 0.0001 -179.9995 -179.9997 -0.0002 0.0003 179.9999 -179.9997 0.0002 0.0002 -179.9999 -179.9988 0.0013 0.0013 -179.9996 -179.9989 0.0002 -179.9999 -0.0001 -0.3795 179.5375 0.3785 -179.5373 -0.0001 179.9999 180.0 -0.0001 -0.0018 179.9983 179.9981 -0.0017 179.9998 -0.0001 -0.0001 180.0 -88.9542 91.0467 88.9103 -91.0888 177.8809 -1.2372 0.0259 -179.0922 -177.8819 1.2361 -0.0268 179.0912 0.1822 -179.7308 179.3073 -0.6056 -0.1802 179.7314 -179.3053 0.6063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7057 LenP2D= 23062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.74D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00986 0.01014 0.01250 0.01318 0.01378 0.01434 0.01454 0.01493 0.01724 0.01777 0.01885 0.01915 0.01950 0.01998 0.02046 0.02064 0.02101 0.02113 0.02173 0.02222 0.02702 0.03664 0.04342 0.04726 0.11767 0.14136 0.15730 0.15879 0.15992 0.15998 0.16015 0.16028 0.16116 0.18993 0.20570 0.21357 0.22133 0.22492 0.22855 0.22989 0.23645 0.23854 0.24545 0.24945 0.25199 0.25721 0.27904 0.30977 0.32919 0.33234 0.33567 0.33877 0.33896 0.34864 0.34877 0.35016 0.35648 0.36891 0.38303 0.38749 0.40833 0.41008 0.42557 0.42859 0.42950 0.43127 0.44526 0.44958 0.45988 0.50180 0.51627 0.52738 0.57396 0.63684 0.87258 0.95882 1.01241 RFO step: Lambda=-7.83174586D-07. 1 2 3 0.00234177 0.00000483 0.00000000 0.00000211 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.37441 2.38994 2.37222 2.63159 2.66013 1.94028 2.66210 2.69957 1.93677 2.58612 2.68007 1.94738 2.48721 2.58603 2.58017 2.61465 2.76649 2.76496 2.06151 2.84697 2.67786 2.68202 2.08533 2.66684 2.06717 2.67166 2.07133 2.06936 2.07031 2.16227 2.06384 2.05708 2.23005 2.01863 2.03451 2.08994 2.11026 2.08097 2.08591 2.04233 2.11052 2.03538 2.13728 2.10335 2.12479 2.05504 2.15045 2.15713 1.97560 2.10449 2.19412 1.98457 2.05412 2.16772 2.06088 2.05231 2.18161 2.04926 2.14216 2.14724 1.99363 2.07668 2.08691 2.11957 2.07391 2.13426 2.07394 2.15559 2.01949 2.10811 2.15674 2.02077 2.10565 0.00006 -3.14109 -3.14011 0.00192 3.13994 0.00157 -0.00307 -3.14144 -3.14107 -0.00271 0.00225 3.14061 -3.14104 0.00202 -0.00119 -3.14132 3.09344 0.02054 -0.07787 3.08272 2.99618 -0.12641 3.13468 -0.00451 -0.00830 3.13187 0.01361 -3.11934 -0.00085 -3.14138 3.14027 -0.00025 0.00910 -3.13471 -3.13205 0.00733 -3.14012 -0.00008 0.00045 3.14048 -0.39416 2.72836 2.71362 -0.44704 3.13192 -0.00248 0.02203 -3.11237 -3.12481 -0.03357 -0.01715 3.07409 -0.00959 3.13350 3.12467 -0.01543 -0.00087 3.13168 -3.09388 0.03867 0.00001 -0.00012 -0.00011 0.00005 -0.00003 0.00001 -0.00001 -0.00007 -0.00001 0.00013 0.00005 0.00002 0.00022 0.00002 0.00001 0.00002 0.00010 0.00006 -0.00003 -0.00016 -0.00001 0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00004 0.00004 0.00000 0.00004 0.00002 -0.00006 0.00011 0.00001 -0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00005 -0.00008 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00010 -0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00009 -0.00005 0.00009 -0.00005 -0.00008 0.00006 -0.00008 0.00006 0.00000 -0.00004 0.00000 -0.00004 -0.00001 0.00000 -0.00005 0.00004 -0.00005 0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00006 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00008 -0.00002 0.00004 -0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00021 -0.00002 -0.00023 0.00017 0.00008 0.00001 0.00011 -0.00002 -0.00002 -0.00010 0.00018 -0.00001 0.00025 -0.00001 0.00003 0.00004 -0.00011 -0.00016 -0.00004 -0.00032 -0.00006 -0.00003 -0.00014 -0.00007 -0.00003 -0.00009 0.00002 0.00002 0.00000 -0.00008 -0.00017 0.00025 -0.00003 0.00019 -0.00016 -0.00024 0.00013 0.00004 -0.00028 0.00007 0.00003 0.00002 -0.00005 -0.00001 -0.00032 0.00033 -0.00002 0.00002 0.00000 -0.00012 0.00003 0.00009 0.00000 -0.00010 0.00009 -0.00020 -0.00007 0.00026 0.00017 -0.00047 0.00028 0.00004 0.00008 -0.00012 -0.00009 -0.00019 0.00030 -0.00012 -0.00002 0.00014 0.00002 -0.00003 0.00002 0.00008 0.00019 -0.00002 0.00009 0.00123 -0.00053 0.00133 -0.00043 -0.00085 0.00091 -0.00101 0.00076 -0.00022 -0.00076 -0.00006 -0.00060 -0.00094 0.00012 -0.00169 -0.00088 -0.00272 -0.00191 0.00150 -0.00073 0.00070 0.00058 -0.00033 -0.00030 0.00011 -0.00005 -0.00001 -0.00017 -0.00138 0.00068 -0.00127 0.00079 -0.00038 0.00019 -0.00023 0.00034 0.00170 0.00090 0.00117 0.00037 -0.00072 -0.00043 -0.00022 0.00006 0.00108 0.00153 0.00055 0.00100 -0.00043 -0.00030 -0.00071 -0.00059 -0.00029 -0.00032 -0.00071 -0.00074 0.00023 -0.00005 0.00024 -0.00007 -0.00029 0.00001 -0.00017 -0.00029 0.00001 0.00028 -0.00023 0.00003 -0.00002 0.00007 -0.00004 -0.00002 0.00033 0.00035 -0.00002 -0.00006 0.00001 0.00014 0.00013 -0.00005 0.00000 0.00010 0.00003 0.00000 0.00001 0.00001 0.00012 -0.00012 -0.00019 -0.00004 0.00023 0.00050 -0.00009 -0.00031 0.00051 -0.00009 -0.00004 0.00009 -0.00005 -0.00016 0.00036 -0.00020 -0.00003 -0.00020 0.00024 0.00009 -0.00023 0.00014 -0.00046 0.00050 -0.00008 0.00023 -0.00002 -0.00021 0.00002 0.00018 -0.00022 -0.00009 -0.00010 0.00019 0.00012 0.00027 -0.00046 0.00021 0.00009 -0.00030 -0.00009 0.00011 -0.00001 0.00066 0.00034 0.00068 0.00036 0.00186 -0.00121 0.00184 -0.00123 -0.00179 0.00130 -0.00163 0.00146 0.00008 -0.00074 -0.00009 -0.00091 0.00109 -0.00057 0.00093 0.00203 0.00256 0.00367 -0.00085 0.00042 -0.00086 -0.00097 0.00126 0.00047 -0.00001 -0.00032 0.00033 0.00002 0.00035 -0.00082 0.00002 -0.00115 -0.00084 0.00003 -0.00054 0.00033 0.00389 0.00278 0.00247 0.00137 -0.00076 -0.00120 0.00055 0.00012 0.00124 -0.00031 -0.00018 -0.00174 -0.00004 0.00009 0.00041 0.00053 -0.00076 0.00006 0.00071 0.00154 0.00002 -0.00008 0.00001 0.00010 -0.00021 0.00002 -0.00006 -0.00031 -0.00001 0.00018 -0.00005 0.00003 0.00023 0.00006 -0.00001 0.00002 0.00022 0.00019 -0.00007 -0.00038 -0.00005 0.00011 -0.00001 -0.00012 -0.00003 0.00001 0.00005 0.00002 0.00001 -0.00007 -0.00006 0.00013 -0.00022 0.00015 0.00007 0.00026 0.00005 -0.00027 0.00023 -0.00002 -0.00001 0.00011 -0.00010 -0.00016 0.00004 0.00013 -0.00005 -0.00018 0.00024 -0.00002 -0.00021 0.00023 -0.00046 0.00040 0.00000 0.00003 -0.00009 0.00006 0.00019 -0.00028 0.00006 -0.00005 -0.00002 0.00007 0.00003 0.00009 -0.00016 0.00009 0.00007 -0.00016 -0.00007 0.00007 0.00000 0.00074 0.00053 0.00066 0.00045 0.00309 -0.00175 0.00317 -0.00167 -0.00264 0.00221 -0.00264 0.00222 -0.00014 -0.00150 -0.00015 -0.00150 0.00015 -0.00045 -0.00076 0.00115 -0.00016 0.00175 0.00065 -0.00031 -0.00016 -0.00040 0.00093 0.00017 0.00010 -0.00037 0.00032 -0.00014 -0.00103 -0.00014 -0.00124 -0.00036 -0.00122 0.00022 -0.00077 0.00067 0.00559 0.00368 0.00365 0.00174 -0.00148 -0.00163 0.00033 0.00018 0.00233 0.00122 0.00037 -0.00073 -0.00046 -0.00021 -0.00030 -0.00005 -0.00105 -0.00025 0.00001 0.00080 2.37443 2.38986 2.37223 2.63169 2.65992 1.94029 2.66205 2.69925 1.93676 2.58630 2.68002 1.94741 2.48743 2.58610 2.58016 2.61466 2.76671 2.76514 2.06145 2.84659 2.67782 2.68213 2.08532 2.66672 2.06714 2.67167 2.07138 2.06938 2.07032 2.16220 2.06378 2.05721 2.22983 2.01879 2.03457 2.09020 2.11031 2.08070 2.08614 2.04232 2.11051 2.03549 2.13718 2.10319 2.12483 2.05516 2.15039 2.15695 1.97584 2.10447 2.19391 1.98480 2.05366 2.16812 2.06088 2.05234 2.18152 2.04932 2.14234 2.14695 1.99369 2.07663 2.08689 2.11964 2.07394 2.13435 2.07378 2.15568 2.01956 2.10794 2.15667 2.02084 2.10565 0.00080 -3.14057 -3.13945 0.00237 -3.14015 -0.00018 0.00010 3.14007 3.13947 -0.00050 -0.00039 -3.14036 -3.14119 0.00052 -0.00134 3.14036 3.09359 0.02009 -0.07863 3.08387 2.99602 -0.12466 3.13533 -0.00483 -0.00846 3.13147 0.01454 -3.11917 -0.00075 3.14144 3.14060 -0.00040 0.00807 -3.13485 -3.13329 0.00697 -3.14134 0.00014 -0.00032 3.14115 -0.38857 2.73204 2.71726 -0.44531 3.13045 -0.00411 0.02236 -3.11219 -3.12248 -0.03234 -0.01678 3.07336 -0.01005 3.13328 3.12437 -0.01548 -0.00192 3.13143 -3.09387 0.03948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000048 0.008968 0.002341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.592954e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 13 13 13 14 16 16 17 17 18 19 11 12 15 9 11 20 11 12 22 7 15 26 14 18 19 10 14 12 21 15 16 17 23 18 24 19 25 27 28 1.2565 1.2647 1.2553 1.3926 1.4077 1.0268 1.4087 1.4285 1.0249 1.3685 1.4182 1.0305 1.3162 1.3685 1.3654 1.3836 1.464 1.4632 1.0909 1.5066 1.4171 1.4193 1.1035 1.4112 1.0939 1.4138 1.0961 1.0951 1.0956 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 11 11 12 7 7 15 6 18 4 4 10 9 9 12 1 1 4 2 2 5 15 15 16 7 7 9 3 3 6 13 13 18 13 13 19 8 8 16 8 8 17 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 12 22 22 15 26 26 14 19 10 14 14 12 21 21 4 5 5 5 10 10 16 17 17 9 23 23 6 13 13 18 24 24 19 25 25 16 27 27 17 28 28 123.8889 118.2491 117.862 127.7722 115.6591 116.5686 119.7446 120.9091 119.2308 119.5139 117.0172 120.9241 116.6189 122.4569 120.5134 121.7416 117.745 123.2115 123.5945 113.1937 120.5787 125.7138 113.7075 117.6922 124.2011 118.0795 117.5887 124.9971 117.414 122.7365 123.0277 114.2263 118.9853 119.5711 121.4423 118.8261 122.2843 118.8282 123.506 115.7083 120.7856 123.5721 115.7815 120.6446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 11 11 20 20 9 9 20 20 12 12 22 22 11 11 22 22 15 26 7 7 26 26 6 6 19 19 18 18 4 4 14 14 4 4 10 10 9 9 21 21 16 16 17 17 15 15 17 17 15 15 16 16 13 13 24 24 13 13 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 7 7 15 15 15 15 14 14 18 18 19 19 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 14 10 14 1 5 1 5 1 4 1 4 2 10 2 10 14 14 3 13 3 13 9 23 16 27 17 28 12 21 12 21 7 23 7 23 2 5 2 5 3 6 3 6 18 24 18 24 19 25 19 25 8 27 8 27 8 28 8 0.0035 -179.9714 -179.9149 0.1102 -180.0946 0.0898 -0.1758 180.0086 180.0298 -0.1554 0.1287 -180.0565 -179.9684 0.1156 -0.0681 180.0159 177.241 1.1769 -4.4619 176.6271 171.6685 -7.2425 179.604 -0.2586 -0.4753 179.4432 0.78 -178.725 -0.0489 180.0122 179.9244 -0.0144 0.5213 -179.6055 -179.4531 0.4201 -179.9157 -0.0047 0.0256 179.9365 -22.5838 156.3236 155.4788 -25.6138 179.4461 -0.1419 1.2621 -178.3259 -179.0384 -1.9231 -0.9827 176.1325 -0.5494 179.5361 179.0305 -0.8839 -0.0498 179.432 -177.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 0 250.14939999999984 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586794 0.000000 6.257275 8.553421 0.000000 2.297429 4.059058 4.764201 0.000000 2.318644 2.268455 7.169905 2.405723 0.000000 6.240651 7.181762 2.331406 4.144350 6.356034 0.000000 4.930190 5.997068 2.748589 2.791829 5.019609 1.354190 0.000000 11.048772 12.059080 5.085019 9.111061 11.366720 5.010916 6.352020 0.000000 3.574908 3.611905 4.961057 1.399949 2.793281 3.663708 2.402522 8.653432 0.000000 4.067658 2.402100 6.292136 2.397150 2.439908 4.784532 3.640854 9.664667 1.363501 0.000000 1.212677 3.580833 6.028313 1.435424 1.407764 5.578472 4.226836 10.531113 2.483822 2.856090 0.000000 3.646815 1.210696 7.370629 2.852539 1.447510 6.108531 4.872716 11.054956 2.470437 1.452850 2.528694 0.000000 8.255864 9.600108 2.414409 6.372689 8.687360 2.418348 3.681327 2.797286 6.063103 7.202403 7.776521 8.520424 0.000000 4.781482 4.874678 4.054523 2.484225 4.275967 2.311327 1.306217 7.225104 1.483046 2.474474 3.825082 3.830654 4.728302 0.000000 6.761124 8.395983 1.199454 4.944101 7.303222 1.443986 2.398920 4.299936 4.795956 6.032883 6.324266 7.265763 1.503113 3.609926 0.000000 9.032218 10.267761 3.289031 7.153271 9.425998 3.263319 4.497541 2.425954 6.801199 7.887962 8.545768 9.217060 1.397772 5.458293 2.510819 0.000000 9.032231 10.268184 3.288717 7.153429 9.426237 3.263654 4.497803 2.425951 6.801525 7.888383 8.545897 9.217431 1.397794 5.458689 2.510787 2.424454 0.000000 10.419711 11.493610 4.557363 8.507332 10.758944 4.497114 5.795711 1.357301 8.081777 9.110286 9.913190 10.478297 2.403362 6.685226 3.788252 1.406668 2.762332 0.000000 10.419700 11.493945 4.557133 8.507436 10.759120 4.497326 5.795883 1.357323 8.082016 9.110610 9.913274 10.478584 2.403364 6.685512 3.788216 2.762337 1.406645 2.331167 0.000000 2.516688 5.090481 3.913761 1.032095 3.332425 3.738848 2.467351 8.544126 2.120670 3.331396 2.114959 3.884589 5.758110 2.675841 4.274914 6.563325 6.563367 7.936979 7.936990 0.000000 5.156613 2.665987 6.767452 3.403119 3.409535 4.959116 4.024879 9.597439 2.155411 1.089533 3.944561 2.151365 7.328520 2.730569 6.324126 7.954608 7.955135 9.082109 9.082526 4.260747 0.000000 2.562842 2.487604 8.075044 3.336304 1.030449 7.367606 6.024413 12.375953 3.823725 3.378197 2.089995 2.136872 9.678437 5.306346 8.273408 10.415586 10.415803 11.759462 11.759622 4.179417 4.260899 0.000000 5.710657 4.949881 4.785696 3.434031 4.848180 2.674255 2.156328 7.173517 2.179227 2.635409 4.659716 4.087808 4.953370 1.100902 4.107255 5.589861 5.590396 6.684378 6.684782 3.754816 2.425242 5.862671 0.000000 8.702879 9.991630 3.358363 6.892881 9.116225 3.364005 4.414556 3.404175 6.590268 7.667443 8.238322 8.945098 2.174184 5.339909 2.739114 1.089325 3.419902 2.174146 3.851182 6.314502 7.775362 10.082826 5.526427 0.000000 8.702862 9.992379 3.357769 6.893135 9.116632 3.364555 4.414998 3.404188 6.590838 7.668189 8.238523 8.945752 2.174187 5.340604 2.739023 3.419888 1.089326 3.851179 2.174142 6.314539 7.776304 10.083191 5.527373 4.334605 0.000000 7.007652 7.359187 3.231527 4.802840 6.838194 1.029847 2.092369 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79029 -18.75610 -18.75487 -14.10408 -14.08838 -14.06464 -14.05160 -14.02461 -10.05391 -10.04853 -10.02550 -10.00251 -9.98769 -9.96522 -9.96522 -9.96419 -9.94920 -9.94918 -9.93330 -1.03424 -1.01178 -0.99330 -0.98186 -0.90473 -0.89864 -0.85334 -0.82080 -0.77848 -0.74635 -0.72799 -0.67504 -0.62803 -0.60833 -0.60755 -0.59535 -0.57630 -0.55589 -0.54053 -0.52130 -0.49486 -0.47858 -0.46718 -0.45613 -0.44049 -0.43400 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70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13244 0.85926 0.97243 0.82762 1.29511 1.06268 1.05840 0.41626 0.24048 0.33846 1.13243 0.85924 0.97250 0.83166 1.16029 1.18911 1.06433 0.27877 0.35821 0.35780 1.13248 0.85916 0.98249 0.82545 1.31302 1.07253 1.01507 0.39574 0.22087 0.30678 1.15913 0.83115 0.82403 0.75494 0.97643 1.01673 1.12683 0.17975 0.19206 0.38822 1.15924 0.83106 0.83411 0.72741 0.98060 1.00877 1.11438 0.21303 0.15601 0.38869 1.15926 0.83103 0.83866 0.73203 0.90795 1.03156 1.13716 0.09506 0.25568 0.41600 1.15978 0.83023 0.89664 0.73642 0.86220 1.11550 0.92373 -0.07837 0.22331 0.25280 1.15977 0.83034 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0.51155 0.25516 0.51377 0.22968 0.51377 0.22969 0.48910 0.19919 0.51378 0.23526 0.51378 0.23526 4.2908 3.5618 1.7666 5.8496 -147.3401 -119.0903 -105.7187 3.6298 2.5632 -10.1005 -23.2904 4.9594 18.3310 3.6298 2.5632 -10.1005 5.2476 16.6689 16.2742 44.6196 -67.8564 -23.8138 42.9753 4.9685 20.2586 2.9351 -12557.0590 -844.7472 -451.2002 153.6811 238.9709 -99.7367 -146.7216 76.4145 -136.2640 -2228.2661 -1766.3356 -218.9237 -329.5123 -11.5700 -15.8987 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 0 250.14939999999984 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689826 0.000000 6.144362 8.604091 0.000000 2.344758 4.105626 4.720085 0.000000 2.349898 2.340602 7.068064 2.351185 0.000000 6.158899 7.231808 2.347923 4.065359 6.256781 0.000000 4.846073 6.025587 2.780566 2.698627 4.902481 1.368516 0.000000 11.029451 12.283379 5.118790 9.151216 11.398348 5.149130 6.497166 0.000000 3.622497 3.654597 4.983044 1.392577 2.742493 3.648605 2.379122 8.783180 0.000000 4.145049 2.429120 6.342267 2.415371 2.421230 4.813319 3.657539 9.855994 1.383612 0.000000 1.256483 3.669255 5.910050 1.407681 1.408725 5.465643 4.101878 10.520676 2.471216 2.888580 0.000000 3.688964 1.264700 7.367267 2.842925 1.428549 6.108070 4.850010 11.217501 2.472037 1.463151 2.547663 0.000000 8.176449 9.687863 2.430460 6.330425 8.616002 2.456539 3.732561 2.855073 6.087432 7.269195 7.684187 8.555244 0.000000 4.773926 4.921096 4.093238 2.430915 4.203685 2.319444 1.316173 7.384361 1.463966 2.496333 3.763701 3.835335 4.773995 0.000000 6.674124 8.435692 1.255325 4.882578 7.200869 1.418229 2.410411 4.359945 4.787342 6.056740 6.211991 7.255155 1.506554 3.612068 0.000000 8.990508 10.883415 2.891708 7.340975 9.668382 3.710232 4.881569 2.448767 7.251821 8.485284 8.637290 9.719454 1.417065 6.008279 2.502406 0.000000 8.984476 9.915802 3.696604 6.960037 9.128591 2.939945 4.284830 2.449061 6.473028 7.498594 8.351035 8.872523 1.419264 5.059052 2.586073 2.432221 0.000000 10.382772 12.087074 4.289716 8.674809 10.985313 4.865850 6.130899 1.368470 8.489352 9.667107 9.995718 10.956386 2.436761 7.173420 3.800359 1.411233 2.769161 0.000000 10.379700 11.263941 4.847021 8.370772 10.535957 4.334479 5.689691 1.365368 7.865599 8.853828 9.762047 10.247432 2.438851 6.436288 3.855148 2.768036 1.413781 2.331194 0.000000 2.579738 5.132374 3.820366 1.026751 3.288837 3.582220 2.298057 8.496308 2.084941 3.328645 2.094450 3.869467 5.645330 2.566530 4.154194 6.556610 6.419271 7.922942 7.816429 0.000000 5.235936 2.709955 6.831320 3.413249 3.412866 5.005975 4.059311 9.825271 2.166242 1.090905 3.979460 2.194773 7.413769 2.760372 6.356774 8.689278 7.456217 9.773464 8.746199 4.240809 0.000000 2.550705 2.536181 7.946632 3.272862 1.024893 7.255334 5.894159 12.387874 3.767364 3.349309 2.070092 2.097823 9.588869 5.228097 8.153699 10.609318 10.131472 11.943236 11.541228 4.130702 4.259302 0.000000 5.754029 5.079034 4.782421 3.418740 4.854300 2.638906 2.148502 7.299279 2.201940 2.721084 4.659592 4.179185 4.945386 1.103510 4.051243 6.251599 4.946835 7.274131 6.240904 3.661992 2.526981 5.867900 0.000000 8.648818 10.951041 2.590411 7.216371 9.552811 4.024774 4.992821 3.434432 7.316158 8.611307 8.429340 9.748762 2.175931 6.208040 2.684440 1.093899 3.427141 2.190605 3.861623 6.352696 8.933689 10.447173 6.610510 0.000000 8.685882 9.211937 4.063371 6.558837 8.601673 2.715284 3.949627 3.416753 5.920879 6.831813 7.947305 8.229639 2.208523 4.502523 2.869605 3.445551 1.096103 3.862580 2.166715 6.147700 6.700878 9.611648 4.249404 4.362448 0.000000 6.930569 7.400479 3.250301 4.710450 6.736013 1.030512 2.093715 4.896424 4.015078 4.978490 6.115845 6.375439 2.587436 2.559708 2.121489 3.925341 2.589124 4.864334 3.916918 4.391666 4.944304 7.756068 2.423253 4.456914 2.143730 0.000000 11.109195 13.028982 4.980020 9.517185 11.843835 5.836259 7.051603 2.090928 9.414590 10.621576 10.801475 11.879808 3.438143 8.137570 4.685119 2.184644 3.863657 1.095059 3.305020 8.718538 10.765039 12.781269 8.284008 2.542387 4.956149 5.894035 0.000000 11.101853 11.634032 5.821643 9.015363 11.087950 5.030874 6.354653 2.089421 8.388567 9.266013 10.410319 10.687206 3.440247 6.947274 4.763430 3.862984 2.185861 3.306524 1.095558 8.542974 9.047051 12.100900 6.606454 4.956232 2.501057 4.456429 4.173171 0.000000 1.2089421 0.1190623 0.1091521 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7049 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -922.453693121694 -921.516712236745 0.936980884949 -922.271234109199 -0.754521872454 -922.758089462550 -0.486855353352 -922.784782450618 -0.026692988068 -922.841046440568 -0.056263989950 -922.845336975337 -0.004290534768 -922.846327794131 -0.000990818794 -922.846444848474 -0.000117054343 -922.846458736152 -0.000013887678 -922.846460976569 -0.000002240417 -922.846624352882 -0.000163376313 -922.846624146701 0.000000206182 -922.846624555773 -0.000000409072 -922.846624616435 -0.000000060662 -922.846624644875 -0.000000028440 -922.846624647191 -0.000000002316 -922.846624647392 -0.000000000201 -922.846624647383 0.000000000009 -922.846624647392 -0.000000000009 -922.846624647 20 9.194536694694e+02 -4.646982539550e+03 1.558575169156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68812082e+00 1.40133940e+00 6.95028383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016709640 -0.057624067 -0.029673098 -0.054912746 0.051594337 0.027974774 -0.018646384 -0.064455443 -0.033187878 -0.006255775 0.010364528 0.005552271 0.021228650 0.000790149 -0.000034335 0.009708156 -0.007818331 -0.004259065 -0.008707691 -0.004025815 -0.001935082 0.011788208 0.003565978 0.001579549 0.019889485 -0.014843954 -0.008129197 -0.010388843 0.015732262 0.008400797 0.019487143 0.042283452 0.021605523 0.032542908 -0.051776963 -0.027628032 -0.012475981 -0.005692994 -0.002710955 -0.019822128 -0.001092439 -0.000155845 0.010036735 0.069248071 0.035854381 0.005333069 -0.002654095 0.008785258 0.004917859 0.005721175 -0.007364753 0.002994245 -0.001414389 0.005579866 0.002779752 0.003810328 -0.004469323 -0.003816418 0.004676668 0.002503583 0.003300561 0.000924430 0.000407608 0.005535116 0.002128659 0.001002356 0.004895608 0.001402878 0.000640582 -0.001414548 -0.001988750 0.002463415 -0.001518709 0.000848693 -0.002986801 0.002010834 0.000811297 0.000410151 -0.000914192 0.000454380 -0.001477412 -0.000865273 -0.000970043 0.001251663 0.069248071 0.019842640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.867709513589 -922.867790244091 -0.000080730502 -922.867789499740 0.000000744351 -922.867790654061 -0.000001154321 -922.867790760227 -0.000000106166 -922.867790805192 -0.000000044965 -922.867790806693 -0.000000001501 -922.867790806844 -0.000000000151 -922.867790806862 -0.000000000018 -922.867790806843 0.000000000019 -922.867790807 10 9.188093332882e+02 -4.636345615310e+03 1.553536605626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781863 -18.759228 -18.756339 -14.112787 -14.095775 -14.071503 -14.060698 -14.031355 -10.059721 -10.050156 -10.030530 -10.008709 -9.994551 -9.972731 -9.970323 -9.966922 -9.959413 -9.949108 -9.943167 -1.013863 -0.996970 -0.969039 -0.964703 -0.912161 -0.896561 -0.861067 -0.827591 -0.777484 -0.751011 -0.727006 -0.682382 -0.632258 -0.623393 -0.609136 -0.599204 -0.581892 -0.560624 -0.545276 -0.522172 -0.496388 -0.474427 -0.470936 -0.457049 -0.446534 -0.437070 -0.434774 -0.421746 -0.417155 -0.409807 -0.394151 -0.390197 -0.379483 -0.372828 -0.367634 -0.366195 -0.354005 -0.337522 -0.293009 -0.288290 -0.274667 -0.262467 -0.253051 -0.249703 -0.247737 -0.231359 -0.229844 -0.223362 -0.141784 -0.111749 -0.084268 -0.047458 -0.045746 -0.029844 0.004745 0.042548 0.052139 0.056743 0.062149 0.070130 0.076581 0.097989 0.106875 0.115404 0.122306 0.125846 0.128137 0.135039 0.141186 0.151312 0.153820 0.172666 0.179636 0.196234 0.205380 0.217977 0.226285 0.228783 0.242866 0.245164 0.248110 0.252415 0.256710 0.267592 0.282276 0.288112 0.292200 0.294977 0.302685 0.310160 0.313393 0.323559 0.329591 0.335541 0.339913 0.346514 0.354738 0.362256 0.367734 0.368538 0.381144 0.386254 0.393672 0.398883 0.409412 0.414047 0.424805 0.428086 0.446582 0.453738 0.464651 0.480422 0.492310 0.501872 0.520699 0.528161 0.532262 0.555568 0.568146 0.575860 0.578286 0.593456 0.604225 0.609347 0.625677 0.633906 0.645502 0.671236 0.699320 0.708648 0.712225 0.722627 0.746507 0.760620 0.773382 0.776290 0.798726 0.802961 0.815790 0.820553 0.844412 0.863117 0.870387 0.893538 0.899478 0.902961 0.930806 0.936653 0.950848 0.973250 0.997027 1.011971 1.029988 1.054068 1.065900 1.109959 1.128889 1.140655 1.188085 1.261468 1.262952 1.306676 1.311417 1.359933 1.428832 1.456088 1.488881 1.630667 1.651102 1.686215 22.251675 22.257352 22.380797 22.451682 22.470298 22.477858 22.555740 22.563539 22.630088 22.672324 22.681758 31.370424 31.427406 31.467669 31.475316 31.491278 41.512101 41.520663 41.543945 29.117070 29.117595 29.117481 22.044832 22.046385 22.043626 22.043923 22.046625 15.959104 15.956629 15.958032 15.955811 15.953786 15.954283 15.955526 15.955532 15.954146 15.953776 15.953390 2.207627 2.271446 2.458802 2.565388 2.185545 1.828027 2.181268 2.059351 1.769852 1.813183 1.670898 1.707184 1.785971 1.858641 1.633666 1.646995 1.714753 1.444169 1.498288 1.352303 1.645496 1.492444 1.490153 1.407861 1.287938 1.718373 1.346147 1.688796 1.260106 1.615700 1.305941 2.067186 2.316074 1.404212 2.408087 1.544339 1.462506 1.613096 1.613253 1.771739 1.188389 1.892023 2.175316 2.393285 2.397283 1.864004 1.841314 2.452698 1.832554 1.857496 1.434580 2.183930 2.018565 2.113379 1.446025 1.989313 2.186824 1.848360 1.391839 1.507166 1.294230 1.382662 2.204589 2.166757 1.719341 1.527768 1.492045 1.876731 2.229223 1.334293 1.482538 1.081016 1.694754 1.409328 2.120726 1.213415 1.495975 1.795541 1.530335 1.830439 1.870488 1.708064 1.044992 1.414207 1.250934 1.873069 1.658910 1.951561 1.444187 2.311893 1.355916 1.465418 1.560082 1.957556 1.823160 1.814264 1.896649 2.030165 1.989503 1.900111 1.570430 2.187097 2.399755 2.126409 2.207956 2.335242 2.272861 2.516702 2.399487 3.206571 2.823205 2.238042 2.203574 2.459667 2.592203 2.179904 2.942834 2.671697 2.194002 2.518313 2.907987 2.424861 2.126189 2.542244 2.194680 2.171716 1.927614 2.376008 2.461376 2.377257 2.639037 2.532879 2.593213 2.695370 2.665231 2.654986 2.682605 2.669695 2.883030 2.603945 2.691348 2.867994 2.561765 2.790199 2.842643 2.702028 2.752225 2.845996 2.953882 2.816137 3.041583 2.798703 2.813836 2.788412 2.799358 2.789539 2.845882 2.513408 2.781385 3.039372 3.092832 3.004865 2.827089 3.784392 3.897673 3.558329 3.934384 5.113630 5.132163 5.183071 57.411073 57.412115 57.398663 57.404003 57.404508 57.406694 57.393782 57.394809 57.396986 57.390633 57.384388 80.095381 80.075670 80.072506 80.070218 80.047488 105.844801 105.846458 105.843354 9.188093332882D+02 PT3821.600S Sat Mar 3 08:11:37 2018 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 O O O N N N N N C C C C C C C C C C C H H H H H H H H H -0.203129 -0.204340 -0.123589 -0.449281 -0.413284 -0.404391 0.077760 0.010975 0.432289 -0.411267 0.138796 0.192550 0.281385 -0.337193 0.134441 -0.325840 -0.325766 -0.311328 -0.311338 0.379157 0.251868 0.361536 0.233287 0.256541 0.256533 0.311711 0.250959 0.250961 0.00000 -14.07150 -14.06070 -14.03136 -10.05972 -10.05016 -10.03053 -10.00871 -9.99455 -9.97273 -9.97032 -9.96692 -9.95941 -9.94911 -9.94317 -1.01386 -0.99697 -0.96904 -0.96470 -0.91216 -0.89656 -0.86107 -0.82759 -0.77748 -0.75101 -0.72701 -0.68238 -0.63226 -0.62339 -0.60914 -0.59920 -0.58189 -0.56062 -0.54528 -0.52217 -0.49639 -0.47443 -0.47094 -0.45705 -0.44653 -0.43707 -0.43477 -0.42175 -0.41715 -0.40981 -0.39415 -0.39020 -0.37948 -0.37283 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85917 0.97643 0.85012 1.29238 1.02808 1.05758 0.42971 0.22108 0.38501 1.13254 0.85915 0.97690 0.85667 1.13741 1.20927 1.02179 0.29476 0.37497 0.37594 1.13256 0.85912 0.98126 0.85575 1.31716 1.05122 0.99645 0.43082 0.21713 0.35559 1.15909 0.83115 0.82546 0.74269 0.99639 0.98266 1.15991 0.17897 0.10166 0.44654 1.15921 0.83108 0.83380 0.72140 0.99272 0.97307 1.14780 0.20739 0.06323 0.46559 1.15921 0.83104 0.83357 0.74323 0.90978 0.99814 1.17769 0.11809 0.18945 0.46127 1.15983 0.83019 0.89815 0.75611 0.85026 1.17657 0.85626 -0.05750 0.20414 0.26797 1.15984 0.83027 0.89865 0.74624 1.15343 0.92732 0.82040 0.26287 -0.01847 0.21441 1.17441 0.81406 0.77503 0.28609 0.94381 0.84617 0.78229 -0.08604 -0.15856 0.18900 1.17428 0.81415 0.74720 0.55603 0.88778 0.94575 0.81417 0.00281 0.17741 0.26739 1.17445 0.81442 0.79197 0.13521 0.84423 0.87336 0.78711 0.22822 0.05764 0.15517 1.17455 0.81414 0.79450 0.21369 0.91655 0.82192 0.75246 0.09670 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-0.329236 0.192980 -0.277324 -0.307250 -0.317172 -0.322738 0.390036 0.256573 0.366021 0.235289 0.274444 0.223269 0.305139 0.253947 0.249829 0.00000 1.87321432e+00 1.75507425e+00 1.54933253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7612 4.4610 0.3938 6.5364 -148.6644 -117.2167 -109.2113 2.6009 1.4477 -4.0437 -23.6336 7.8141 15.8195 2.6009 1.4477 -4.0437 61.1150 45.0509 -2.1634 87.1152 -102.3028 7.6381 0.0676 -4.0289 1.5921 -12.7919 -12855.3577 -1151.5299 -158.5458 179.7562 111.7839 -37.6578 -4.8942 -17.1209 18.6125 -2241.3240 -1813.8655 -202.1994 -120.7524 -26.3550 6.2964 0 -922.8677908 6.711E-9 8.689E-5 -17.5710087,5.8096124,11.7613963,1.9336805,1.0763184,-3.0063975 C01 [X(C11H9N5O3)] 1.8732143 1.7550742 0.1549333 @ -0.000004026 -0.000026390 0.000159041 0.000097321 -0.000064865 0.000028737 0.000110512 0.000083410 0.000104680 -0.000055615 -0.000126058 0.000107321 -0.000065897 -0.000016124 0.000121459 0.000064251 0.000012570 0.000085056 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AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266919 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H9N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14939999999984 0 1 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28288.inp" -scrdir="/scratch/" chk=000266919-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 000266919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000088 0.007341 0.003305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526380e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.1318820487 208 492 208 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14939999999984 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689826 0.000000 6.144362 8.604091 0.000000 2.344758 4.105626 4.720085 0.000000 2.349898 2.340602 7.068063 2.351185 0.000000 6.158899 7.231809 2.347923 4.065360 6.256781 0.000000 4.846073 6.025588 2.780565 2.698628 4.902482 1.368516 0.000000 11.029451 12.283380 5.118790 9.151216 11.398348 5.149130 6.497166 0.000000 3.622497 3.654597 4.983044 1.392577 2.742492 3.648605 2.379123 8.783180 0.000000 4.145048 2.429121 6.342266 2.415371 2.421230 4.813318 3.657538 9.855993 1.383612 0.000000 1.256483 3.669255 5.910049 1.407681 1.408725 5.465643 4.101878 10.520676 2.471216 2.888580 0.000000 3.688964 1.264700 7.367267 2.842925 1.428550 6.108070 4.850011 11.217502 2.472036 1.463152 2.547663 0.000000 8.176449 9.687864 2.430461 6.330425 8.616002 2.456539 3.732560 2.855073 6.087433 7.269195 7.684187 8.555244 0.000000 4.773926 4.921096 4.093238 2.430916 4.203685 2.319444 1.316173 7.384361 1.463966 2.496332 3.763701 3.835335 4.773995 0.000000 6.674124 8.435692 1.255324 4.882578 7.200868 1.418229 2.410410 4.359946 4.787342 6.056739 6.211991 7.255155 1.506554 3.612068 0.000000 8.990508 10.883416 2.891708 7.340975 9.668382 3.710231 4.881568 2.448767 7.251821 8.485284 8.637290 9.719454 1.417065 6.008279 2.502406 0.000000 8.984476 9.915803 3.696605 6.960038 9.128591 2.939945 4.284830 2.449060 6.473029 7.498594 8.351035 8.872524 1.419264 5.059052 2.586074 2.432221 0.000000 10.382772 12.087074 4.289716 8.674809 10.985313 4.865849 6.130899 1.368470 8.489352 9.667107 9.995717 10.956386 2.436761 7.173420 3.800359 1.411233 2.769160 0.000000 10.379701 11.263942 4.847022 8.370773 10.535957 4.334479 5.689691 1.365368 7.865600 8.853828 9.762047 10.247433 2.438851 6.436288 3.855149 2.768036 1.413781 2.331194 0.000000 2.579738 5.132374 3.820366 1.026751 3.288837 3.582220 2.298057 8.496308 2.084941 3.328645 2.094450 3.869467 5.645330 2.566530 4.154193 6.556609 6.419271 7.922941 7.816429 0.000000 5.235937 2.709956 6.831320 3.413249 3.412866 5.005976 4.059312 9.825272 2.166243 1.090905 3.979460 2.194773 7.413769 2.760373 6.356774 8.689278 7.456217 9.773464 8.746200 4.240809 0.000000 2.550704 2.536182 7.946632 3.272862 1.024893 7.255334 5.894160 12.387875 3.767364 3.349310 2.070092 2.097824 9.588869 5.228098 8.153699 10.609318 10.131473 11.943236 11.541229 4.130703 4.259303 0.000000 5.754029 5.079034 4.782420 3.418741 4.854300 2.638906 2.148502 7.299279 2.201940 2.721084 4.659592 4.179185 4.945385 1.103510 4.051242 6.251598 4.946835 7.274130 6.240904 3.661991 2.526981 5.867900 0.000000 8.648818 10.951042 2.590412 7.216372 9.552811 4.024774 4.992821 3.434432 7.316158 8.611307 8.429340 9.748762 2.175932 6.208040 2.684440 1.093900 3.427141 2.190605 3.861624 6.352696 8.933689 10.447174 6.610510 0.000000 8.685882 9.211938 4.063372 6.558838 8.601673 2.715284 3.949627 3.416753 5.920880 6.831812 7.947305 8.229640 2.208523 4.502524 2.869606 3.445551 1.096104 3.862580 2.166715 6.147700 6.700879 9.611649 4.249403 4.362448 0.000000 6.930569 7.400479 3.250301 4.710451 6.736014 1.030512 2.093715 4.896424 4.015078 4.978490 6.115845 6.375439 2.587436 2.559708 2.121490 3.925341 2.589125 4.864334 3.916918 4.391666 4.944304 7.756068 2.423253 4.456914 2.143730 0.000000 11.109195 13.028982 4.980021 9.517186 11.843835 5.836259 7.051603 2.090927 9.414590 10.621576 10.801475 11.879809 3.438143 8.137570 4.685119 2.184645 3.863657 1.095059 3.305020 8.718538 10.765039 12.781269 8.284008 2.542387 4.956149 5.894035 0.000000 11.101853 11.634032 5.821643 9.015363 11.087950 5.030874 6.354653 2.089421 8.388568 9.266012 10.410319 10.687206 3.440246 6.947273 4.763431 3.862984 2.185860 3.306524 1.095558 8.542973 9.047051 12.100900 6.606453 4.956232 2.501056 4.456428 4.173171 0.000000 C11H9N5O3 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 0 250.14939999999984 AuxInfo=1/0/N:16,17,18,19,10,14,13,9,12,15,11,8,7,4,5,6,2,3,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,17.1,18.1,19.1/rA:28O1O1O1NNNN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;;s4;s9;s1s4s5;s2s5s10;;s7s9;s3s6s13;s13;s13;s8s16;s8s17;s4;s10;s5;s14;s16;s17;s6;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2089421 0.1190623 0.1091521 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= 8778 NPrTT= 46179 LenC2= 7049 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.58D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -922.455990952744 -921.263949744461 1.192041208283 -922.164013743813 -0.900063999352 -922.780345467864 -0.616331724050 -922.769376041721 0.010969426142 -922.802261123167 -0.032885081446 -922.866542103946 -0.064280980779 -922.867114210348 -0.000572106402 -922.867674533143 -0.000560322795 -922.867707581169 -0.000033048027 -922.867713568793 -0.000005987624 -922.867801563092 -0.000087994300 -922.867800060087 0.000001503005 -922.867801949323 -0.000001889236 -922.867801918156 0.000000031167 -922.867801973224 -0.000000055068 -922.867801977305 -0.000000004081 -922.867801977442 -0.000000000137 -922.867801977521 -0.000000000078 -922.867801977509 0.000000000012 -922.867801978 20 9.188092559700e+02 -4.636345422921e+03 1.553536482925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810856. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 1.09D+03 2.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 4.00D+02 3.93D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 2.13D+00 1.50D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.95D-03 6.08D-03. 79 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 6.00D-07 7.08D-05. 22 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 4.76D-11 8.95D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 1.17D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.603 25.536 176.696 -1.114 -4.887 70.793 618.391 127.435 447.183 3.767 -9.131 112.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486S Sat Mar 3 08:18:22 2018 -18.78186 -18.75923 -18.75634 -14.11279 -14.09578 -14.07150 -14.06070 -14.03136 -10.05972 -10.05016 -10.03053 -10.00871 -9.99455 -9.97274 -9.97032 -9.96693 -9.95941 -9.94911 -9.94317 -1.01386 -0.99697 -0.96904 -0.96470 -0.91216 -0.89656 -0.86107 -0.82759 -0.77749 -0.75101 -0.72701 -0.68238 -0.63226 -0.62339 -0.60914 -0.59920 -0.58189 -0.56063 -0.54528 -0.52217 -0.49639 -0.47443 -0.47094 -0.45705 -0.44653 -0.43707 -0.43478 -0.42175 -0.41715 -0.40981 -0.39415 -0.39020 -0.37948 -0.37283 -0.36763 -0.36620 -0.35401 -0.33752 -0.29301 -0.28829 -0.27467 -0.26247 -0.25305 -0.24970 -0.24774 -0.23136 -0.22984 -0.22336 -0.14178 -0.11175 -0.08427 -0.04746 -0.04575 -0.02984 0.00475 0.04255 0.05214 0.05674 0.06215 0.07013 0.07658 0.09799 0.10687 0.11540 0.12231 0.12584 0.12814 0.13504 0.14119 0.15131 0.15382 0.17266 0.17965 0.19623 0.20538 0.21799 0.22627 0.22878 0.24287 0.24516 0.24812 0.25241 0.25671 0.26757 0.28229 0.28811 0.29220 0.29496 0.30269 0.31016 0.31338 0.32356 0.32959 0.33554 0.33990 0.34650 0.35473 0.36225 0.36773 0.36853 0.38114 0.38624 0.39366 0.39888 0.40941 0.41404 0.42480 0.42808 0.44658 0.45373 0.46465 0.48041 0.49231 0.50187 0.52069 0.52816 0.53226 0.55556 0.56815 0.57586 0.57829 0.59345 0.60422 0.60935 0.62570 0.63393 0.64549 0.67123 0.69932 0.70865 0.71222 0.72262 0.74651 0.76062 0.77338 0.77629 0.79873 0.80297 0.81579 0.82056 0.84442 0.86311 0.87038 0.89353 0.89947 0.90296 0.93081 0.93665 0.95087 0.97326 0.99703 1.01197 1.02998 1.05408 1.06590 1.10995 1.12890 1.14065 1.18809 1.26146 1.26298 1.30668 1.31141 1.35994 1.42883 1.45608 1.48888 1.63066 1.65110 1.68621 22.25167 22.25735 22.38080 22.45168 22.47030 22.47786 22.55574 22.56354 22.63008 22.67232 22.68175 31.37042 31.42741 31.46767 31.47531 31.49128 41.51210 41.52066 41.54394 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 O O O N N N N N C C C C C C C C C C C H H H H H H H H H -0.232091 -0.239394 -0.197051 -0.424541 -0.395291 -0.421460 0.058009 0.005062 0.433756 -0.386967 0.138253 0.185388 0.282511 -0.329223 0.192976 -0.277308 -0.307218 -0.317193 -0.322764 0.390041 0.256555 0.366022 0.235284 0.274452 0.223273 0.305139 0.253950 0.249829 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 O O O N N N N N C C C C C C C C C C C -0.232091 -0.239394 -0.197051 -0.034500 -0.029270 -0.116320 0.058009 0.005062 0.433756 -0.130412 0.138253 0.185388 0.282511 -0.093939 0.192976 -0.002856 -0.083945 -0.063243 -0.072935 0.00000 1.86946020e+00 -1.75298110e+00 -2.13108246e-01 3.40602886e+02 2.55358840e+01 1.76695949e+02 -1.11385996e+00 -4.88708743e+00 7.07930066e+01 -2.9779 -0.0005 -0.0003 0.0004 2.9161 6.8417 26.4332 32.4848 38.5104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4254 32.4399 38.4715 60.2218 104.9470 120.9800 165.1621 173.5731 186.7541 203.9940 241.9144 270.7131 320.2427 349.7339 362.5003 375.7032 411.5638 437.2849 500.4700 510.2174 533.5201 584.4624 617.0545 641.8517 659.2078 669.4226 674.5222 692.2706 700.4991 717.9855 752.3582 759.0285 787.4101 822.6182 837.1075 871.3604 889.6679 906.9042 938.3127 957.7064 966.7628 975.3145 989.1803 1025.4435 1039.4706 1062.8354 1090.5685 1134.7021 1185.5341 1210.0282 1220.2676 1239.9115 1299.6313 1313.7802 1319.9542 1330.8484 1344.7265 1367.7707 1400.0455 1460.9052 1480.9712 1506.7812 1548.0292 1560.0557 1579.5419 1607.8185 1630.0913 1646.7446 1681.1935 3040.1217 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