Gaussian 09 GINC-KIMIK2028 CBGUSER 000286599 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23990.inp" -scrdir="/scratch/" chk=000286599.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 15 3 4 5 9 10 6 11 12 7 13 14 8 16 17 8 18 19 20 21 1.4972 1.495 1.0203 1.5273 1.5204 1.5226 1.0876 1.0929 1.534 1.1082 1.1083 1.5357 1.109 1.1055 1.5353 1.1074 1.1059 1.5354 1.1058 1.1076 1.1068 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 4 1 1 2 2 9 2 2 2 6 6 11 2 2 2 7 7 13 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 4 5 4 5 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 115.931 114.8198 115.1319 119.7535 120.0386 118.8976 113.4354 121.536 115.1112 120.5955 120.3145 111.103 110.6855 110.5376 109.0302 110.4702 110.5971 105.3878 110.4568 109.0071 111.5729 109.9337 109.7886 105.9786 111.3566 109.566 109.7802 109.7706 110.0753 106.1567 111.3317 109.8087 109.5186 110.0793 109.7044 106.2683 111.0577 109.7969 109.9842 109.8487 109.937 106.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 15 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 10 9 10 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 143.1885 2.4587 -2.0648 -141.0148 -146.0334 0.0914 1.525 147.6498 162.2521 39.5246 -75.8768 94.6697 -28.0577 -143.4592 -54.5419 -177.2693 67.3292 -164.0351 75.0771 -41.6204 -94.9767 144.1355 27.438 54.6161 -66.2717 177.0309 54.3651 -67.2646 176.5259 177.1317 55.502 -60.7075 -66.5813 171.7889 55.5795 -54.6154 -176.7842 66.8826 65.7186 -56.4501 -172.7833 -178.07 59.7612 -56.572 -55.7445 65.9428 -177.6698 65.7662 -172.5465 -56.1591 -177.7345 -56.0473 60.3402 55.9309 -65.726 177.8838 177.9431 56.2861 -60.104 -65.4588 172.8842 56.4941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2739 LenP2D= 10261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.95D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00536 0.00686 0.01543 0.01953 0.02221 0.02864 0.03112 0.03334 0.03814 0.03933 0.04423 0.04773 0.04822 0.04829 0.05284 0.05548 0.05769 0.06393 0.07672 0.08035 0.08048 0.08069 0.08081 0.08124 0.08836 0.10698 0.11980 0.12021 0.13554 0.14101 0.15213 0.16856 0.18171 0.18547 0.22540 0.27001 0.27559 0.27958 0.28182 0.29082 0.29674 0.29857 0.30189 0.32737 0.32778 0.32798 0.32867 0.32914 0.33043 0.33047 0.33066 0.33328 0.33359 0.34649 0.36431 0.44234 RFO step: Lambda=-1.89301915D-06. 1 2 3 0.00126072 0.00000184 0.00000000 0.00000876 0.00000858 0.00000858 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.87459 2.88851 1.96613 2.86803 2.88633 2.89175 2.07601 2.06892 2.92846 2.08817 2.09667 2.93296 2.09828 2.09594 2.92687 2.09629 2.09186 2.92650 2.09226 2.09561 2.09739 2.09217 1.93557 1.92330 2.00702 2.09171 2.09254 2.06229 1.98293 2.07090 1.99867 2.05401 2.09514 2.00594 1.93128 1.91455 1.89750 1.94235 1.91102 1.86549 1.93393 1.90343 1.92619 1.90445 1.92450 1.86999 1.93942 1.90860 1.91921 1.90498 1.92349 1.86660 1.93976 1.91767 1.90474 1.92643 1.90530 1.86840 1.94318 1.90438 1.92327 1.90565 1.91988 1.86571 2.55889 0.09819 -0.07260 -2.53355 -2.57782 0.01541 -0.02467 2.56856 2.82401 0.67437 -1.35986 1.62221 -0.52742 -2.56165 -0.95596 -3.10559 1.14336 -2.86331 1.32325 -0.72650 -1.63821 2.54835 0.49860 0.95044 -1.14618 3.08725 0.95269 -1.15140 3.08715 3.08614 0.98206 -1.06258 -1.13854 3.04056 0.99592 -0.94036 -3.07771 1.16181 1.15565 -0.98169 -3.02536 -3.07816 1.06769 -0.97599 -0.97335 1.13118 -3.10858 1.13287 -3.04578 -1.00236 -3.10533 -1.00080 1.04263 0.96651 -1.13727 3.10369 3.09878 0.99499 -1.04722 -1.13533 3.04407 1.00185 0.00003 0.00017 -0.00016 -0.00004 -0.00012 -0.00019 -0.00008 0.00009 -0.00017 0.00005 0.00005 -0.00016 0.00003 -0.00001 -0.00014 0.00004 0.00003 -0.00014 0.00003 0.00005 0.00002 0.00003 0.00006 0.00011 -0.00019 0.00011 -0.00014 0.00008 0.00005 0.00025 -0.00007 0.00024 -0.00008 -0.00020 -0.00006 0.00006 0.00002 -0.00002 0.00007 -0.00007 -0.00004 -0.00002 0.00006 0.00006 -0.00002 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00000 -0.00018 -0.00007 0.00006 -0.00008 0.00007 -0.00007 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00006 -0.00002 -0.00001 0.00003 -0.00008 -0.00012 -0.00009 0.00008 0.00004 0.00007 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00032 0.00064 -0.00080 -0.00006 -0.00056 -0.00062 -0.00089 -0.00022 -0.00038 0.00019 -0.00021 -0.00043 -0.00029 -0.00023 -0.00062 -0.00032 0.00002 -0.00067 0.00003 -0.00031 -0.00035 0.00001 0.00021 0.00006 0.00000 0.00005 -0.00074 0.00040 0.00011 0.00108 0.00058 0.00152 -0.00098 -0.00133 0.00031 0.00052 0.00002 -0.00028 0.00052 -0.00114 0.00012 -0.00026 0.00079 0.00046 -0.00023 -0.00092 0.00040 -0.00004 0.00027 0.00007 0.00003 -0.00079 0.00048 0.00042 0.00000 -0.00012 -0.00007 -0.00077 0.00014 0.00008 0.00017 0.00011 0.00019 -0.00074 0.00085 0.00058 -0.00114 -0.00116 0.00108 -0.00076 0.00069 -0.00115 0.00036 0.00014 0.00120 0.00033 0.00011 0.00117 0.00059 0.00038 0.00144 -0.00028 -0.00075 0.00006 0.00014 -0.00033 0.00048 -0.00051 -0.00098 -0.00017 -0.00082 -0.00114 -0.00032 -0.00014 -0.00045 0.00037 -0.00138 -0.00170 -0.00088 0.00051 0.00003 0.00072 0.00056 0.00008 0.00077 -0.00042 -0.00089 -0.00021 0.00113 0.00141 0.00066 0.00138 0.00166 0.00091 0.00048 0.00076 0.00002 -0.00090 -0.00116 -0.00045 -0.00011 -0.00037 0.00035 -0.00115 -0.00141 -0.00070 0.00027 0.00052 0.00029 -0.00030 -0.00003 -0.00025 0.00044 0.00048 -0.00042 0.00004 0.00036 -0.00038 0.00039 0.00015 -0.00005 0.00043 0.00008 -0.00004 0.00010 0.00045 0.00039 0.00010 -0.00175 0.00048 -0.00155 0.00043 -0.00003 0.00089 0.00000 0.00073 -0.00107 0.00173 -0.00043 -0.00071 -0.00021 0.00003 0.00052 -0.00020 0.00035 -0.00048 -0.00023 0.00020 0.00005 0.00026 -0.00010 -0.00017 0.00003 -0.00008 -0.00040 0.00047 0.00016 -0.00019 -0.00005 -0.00020 -0.00014 0.00018 0.00047 -0.00026 -0.00009 0.00039 -0.00022 0.00040 -0.00022 -0.00026 -0.00208 -0.00040 -0.00421 -0.00241 -0.00165 -0.00070 -0.00008 0.00087 0.00094 0.00131 0.00158 0.00138 0.00174 0.00201 -0.00041 -0.00004 0.00022 -0.00168 -0.00198 -0.00193 -0.00090 -0.00120 -0.00114 0.00055 0.00024 0.00030 0.00010 -0.00046 0.00005 -0.00014 -0.00070 -0.00020 -0.00064 -0.00119 -0.00069 -0.00036 -0.00042 0.00010 -0.00009 -0.00015 0.00037 -0.00020 -0.00026 0.00025 -0.00003 0.00067 0.00046 0.00021 0.00090 0.00069 0.00035 0.00105 0.00084 0.00012 -0.00057 -0.00036 -0.00004 -0.00073 -0.00053 0.00003 -0.00067 -0.00046 0.00059 0.00115 -0.00051 -0.00035 -0.00060 -0.00087 -0.00046 0.00025 -0.00080 0.00024 0.00015 -0.00081 0.00010 -0.00008 -0.00067 0.00011 0.00010 -0.00071 0.00012 0.00014 0.00004 0.00010 -0.00150 0.00057 -0.00156 0.00048 -0.00076 0.00126 0.00011 0.00182 -0.00049 0.00324 -0.00138 -0.00202 0.00009 0.00055 0.00055 -0.00047 0.00087 -0.00162 -0.00010 -0.00006 0.00084 0.00071 -0.00033 -0.00108 0.00044 -0.00012 -0.00013 0.00054 0.00019 -0.00098 0.00043 0.00023 -0.00015 0.00006 0.00040 -0.00103 0.00006 0.00046 -0.00004 0.00051 -0.00003 -0.00100 -0.00120 0.00020 -0.00538 -0.00358 -0.00057 -0.00146 0.00061 -0.00028 0.00130 0.00146 0.00278 0.00170 0.00185 0.00318 0.00018 0.00034 0.00167 -0.00196 -0.00274 -0.00187 -0.00076 -0.00153 -0.00067 0.00004 -0.00074 0.00013 -0.00072 -0.00159 -0.00027 -0.00028 -0.00115 0.00017 -0.00202 -0.00289 -0.00156 0.00014 -0.00039 0.00081 0.00046 -0.00007 0.00113 -0.00063 -0.00116 0.00005 0.00110 0.00208 0.00112 0.00159 0.00256 0.00161 0.00083 0.00181 0.00085 -0.00078 -0.00173 -0.00081 -0.00015 -0.00110 -0.00018 -0.00113 -0.00208 -0.00116 2.87518 2.88966 1.96562 2.86767 2.88573 2.89087 2.07556 2.06917 2.92766 2.08840 2.09682 2.93215 2.09838 2.09586 2.92620 2.09640 2.09196 2.92579 2.09238 2.09575 2.09743 2.09228 1.93407 1.92386 2.00546 2.09219 2.09178 2.06355 1.98304 2.07272 1.99818 2.05725 2.09376 2.00392 1.93137 1.91510 1.89805 1.94188 1.91189 1.86387 1.93383 1.90337 1.92703 1.90516 1.92417 1.86891 1.93986 1.90848 1.91908 1.90552 1.92368 1.86562 1.94019 1.91789 1.90459 1.92649 1.90570 1.86737 1.94324 1.90484 1.92322 1.90616 1.91986 1.86471 2.55768 0.09839 -0.07798 -2.53713 -2.57838 0.01395 -0.02405 2.56828 2.82531 0.67583 -1.35707 1.62391 -0.52557 -2.55847 -0.95578 -3.10525 1.14503 -2.86527 1.32051 -0.72837 -1.63897 2.54681 0.49793 0.95048 -1.14692 3.08738 0.95197 -1.15299 3.08688 3.08586 0.98090 -1.06241 -1.14055 3.03767 0.99436 -0.94022 -3.07809 1.16262 1.15612 -0.98176 -3.02423 -3.07878 1.06653 -0.97594 -0.97225 1.13326 -3.10746 1.13446 -3.04322 -1.00075 -3.10449 -0.99898 1.04348 0.96573 -1.13900 3.10289 3.09863 0.99389 -1.04740 -1.13646 3.04199 1.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000072 0.005801 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.203033e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 2 3 15 3 4 5 9 10 6 11 12 7 13 14 8 16 17 8 18 19 20 21 1.5212 1.5285 1.0404 1.5177 1.5274 1.5302 1.0986 1.0948 1.5497 1.105 1.1095 1.5521 1.1104 1.1091 1.5488 1.1093 1.107 1.5486 1.1072 1.1089 1.1099 1.1071 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 2 3 1 1 3 3 4 1 1 2 2 9 2 2 2 6 6 11 2 2 2 7 7 13 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 4 5 4 5 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 110.9002 110.1967 114.9937 119.8461 119.8937 118.1604 113.6134 118.6539 114.5151 117.6859 120.0424 114.932 110.6542 109.6959 108.7188 111.2885 109.4931 106.8847 110.8063 109.0584 110.3624 109.1167 110.2659 107.1425 111.1207 109.3547 109.9625 109.1474 110.208 106.948 111.14 109.8741 109.1336 110.3762 109.1655 107.0516 111.3361 109.1128 110.1951 109.1856 110.0012 106.8972 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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|-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 15 15 15 15 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 5 9 10 9 10 9 10 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 146.6135 5.6259 -4.1597 -145.1616 -147.698 0.8829 -1.4132 147.1676 161.8037 38.6387 -77.914 92.9458 -30.2191 -146.7719 -54.7725 -177.9375 65.5098 -164.0556 75.8166 -41.6253 -93.8626 146.0095 28.5676 54.4563 -65.6715 176.8866 54.5852 -65.9703 176.8807 176.823 56.2676 -60.8814 -65.2335 174.2111 57.0621 -53.8789 -176.3396 66.5665 66.2141 -56.2466 -173.3404 -176.3653 61.174 -55.9199 -55.769 64.8117 -178.1088 64.9087 -174.5106 -57.4311 -177.9221 -57.3414 59.7381 55.377 -65.1609 177.8286 177.5468 57.0089 -60.0015 -65.0497 174.4125 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497246 0.000000 1.495039 1.527300 0.000000 2.546948 1.520395 2.639896 0.000000 2.612054 1.522615 2.626513 2.543886 0.000000 3.857738 2.512435 3.479549 1.533969 2.966869 0.000000 3.899954 2.512211 3.466627 2.964591 1.535703 2.531499 0.000000 4.417699 2.935217 4.093841 2.534872 2.535968 1.535313 1.535361 0.000000 2.262544 2.281798 1.087647 3.567860 2.844649 4.173897 3.575058 4.520784 0.000000 2.194622 2.283003 1.092898 2.864375 3.565773 3.603227 4.176839 4.538010 1.798157 0.000000 2.687287 2.172968 2.748107 1.108165 3.499794 2.184047 3.966039 3.498745 3.794151 2.574146 0.000000 2.929296 2.153817 3.474910 1.108338 2.847459 2.185792 3.410298 2.847278 4.396223 3.810133 1.763026 0.000000 2.997879 2.155930 3.468968 2.839136 1.108971 3.397160 2.179323 2.831658 3.801502 4.396924 3.844263 2.694841 0.000000 2.808689 2.185896 2.741973 3.505276 1.105452 3.968415 2.174830 3.492028 2.564611 3.797154 4.340927 3.853937 1.768268 0.000000 1.020263 2.149109 2.134630 3.385606 2.729551 4.638522 4.185663 4.941714 2.492412 2.993289 3.666106 3.606874 2.970669 2.588642 0.000000 4.080753 2.815601 3.303772 2.171913 3.393571 1.107411 2.823573 2.175721 3.873338 3.211296 2.488882 3.094189 4.087892 4.216808 4.906020 0.000000 4.692840 3.469904 4.436864 2.173506 3.968746 1.105863 3.491416 2.178465 5.208633 4.414168 2.524685 2.494002 4.220632 5.014166 5.520156 1.769419 0.000000 4.753804 3.470938 4.419992 3.968236 2.175339 3.491428 1.105788 2.178501 4.380530 5.207952 5.013791 4.238298 2.491523 2.508812 4.863393 3.829985 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15972 0.83046 0.86695 0.87818 0.92598 1.11885 0.90514 0.20855 0.30764 0.19175 1.17434 0.81408 0.74730 0.44144 0.79609 0.90805 0.86849 -0.14828 -0.03323 0.00169 1.17427 0.81435 0.74501 0.61852 0.87710 0.96463 0.81328 0.16737 0.29557 0.09990 1.17428 0.81416 0.72574 0.63998 0.88144 0.88468 0.90685 0.10609 0.15463 0.21049 1.17427 0.81417 0.72360 0.64905 0.88291 0.88213 0.90864 0.10958 0.14530 0.21982 1.17428 0.81426 0.72324 0.61613 0.87040 0.89006 0.90372 0.08870 0.13251 0.18712 1.17429 0.81425 0.72441 0.61344 0.86666 0.89296 0.90246 0.08000 0.13790 0.18660 1.17428 0.81427 0.72354 0.62158 0.89328 0.85809 0.91143 0.15493 0.05088 0.19444 0.51780 0.26233 0.51751 0.26042 0.51227 0.26936 0.51266 0.27998 0.51234 0.28223 0.51522 0.28921 0.50907 0.24197 0.51386 0.28049 0.51591 0.28204 0.51590 0.28500 0.51370 0.28133 0.51442 0.29008 0.51596 0.27780 1.2123 -1.4836 0.5879 2.0041 -53.9105 -48.9664 -49.4479 4.3811 -2.1875 1.3994 -3.1355 1.8085 1.3270 4.3811 -2.1875 1.3994 3.7334 1.8412 -2.1947 -4.1987 -11.6241 3.3562 -2.7926 -0.5261 -0.0991 -3.9616 -802.2585 -367.0004 -166.9363 31.9402 0.4567 0.0574 1.0736 -0.0566 1.5508 -185.4446 -154.4999 -90.2676 10.9208 -2.8185 2.6042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521165 0.000000 1.528534 1.517693 0.000000 2.571028 1.527379 2.635700 0.000000 2.640552 1.530247 2.614797 2.558708 0.000000 3.896486 2.530642 3.470045 1.549677 2.990450 0.000000 3.947732 2.537282 3.461880 2.992832 1.552056 2.557841 0.000000 4.463279 2.956507 4.086030 2.555411 2.557506 1.548833 1.548636 0.000000 2.270180 2.249358 1.098579 3.557785 2.776075 4.160382 3.524403 4.485777 0.000000 2.218967 2.272833 1.094824 2.852043 3.555270 3.579449 4.168944 4.521085 1.849199 0.000000 2.684558 2.166007 2.739217 1.105011 3.503966 2.205895 3.992642 3.523205 3.797403 2.561887 0.000000 2.963092 2.156757 3.481011 1.109511 2.842652 2.186322 3.408965 2.838274 4.378739 3.816153 1.778834 0.000000 3.030746 2.164300 3.468104 2.850089 1.110362 3.415339 2.184159 2.843648 3.742178 4.395123 3.845702 2.684903 0.000000 2.813727 2.180124 2.712460 3.512354 1.109125 3.988968 2.198081 3.520275 2.463122 3.770494 4.330984 3.849697 1.785791 0.000000 1.040431 2.127356 2.125328 3.398227 2.679888 4.643538 4.151847 4.931067 2.415583 3.004573 3.676245 3.640999 2.949748 2.498181 0.000000 4.105656 2.819940 3.276683 2.184381 3.398654 1.109310 2.833405 2.180952 3.854666 3.171441 2.516776 3.098457 4.090923 4.213671 4.887766 0.000000 4.732050 3.489655 4.431042 2.190476 3.995317 1.106964 3.518286 2.192883 5.201938 4.392998 2.554077 2.504622 4.243558 5.038496 5.539245 1.780970 0.000000 4.799820 3.494848 4.417936 3.995253 2.191590 3.519775 1.107174 2.195018 4.325490 5.203201 5.039034 4.232525 2.494910 2.543669 4.822994 3.844462 4.362267 0.000000 4.158413 2.828253 3.270194 3.405182 2.183332 2.834664 1.108949 2.180746 3.129636 3.850155 4.226001 4.089014 3.094584 2.499449 4.406126 2.659111 3.842796 1.782040 0.000000 4.753886 3.359952 4.715198 2.828989 2.834759 2.180934 2.181707 1.109893 5.187223 5.229377 3.846167 2.660259 2.670124 3.851579 5.148276 3.092974 2.503690 2.505209 3.093286 0.000000 5.484595 3.965037 4.928727 3.516973 3.517567 2.192842 2.190182 1.107131 5.230658 5.262513 4.370295 3.846389 3.849334 4.361697 5.959228 2.504403 2.534315 2.535539 2.501162 1.780986 0.000000 3.4870516 1.6962709 1.3747450 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2775 NPrTT= 13737 LenC2= 2739 LenP2D= 10259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.597808632253 -328.651060958116 -0.053252325863 -328.789025025634 -0.137964067518 -328.789000639102 0.000024386533 -328.790617362215 -0.001616723114 -328.790657477198 -0.000040114983 -328.790659183336 -0.000001706138 -328.790542451650 0.000116731686 -328.790542698035 -0.000000246384 -328.790542681172 0.000000016862 -328.790542765518 -0.000000084345 -328.790542765989 -0.000000000471 -328.790542766072 -0.000000000083 -328.790542766065 0.000000000008 -328.790542766067 -0.000000000003 -328.790542766 15 3.272236508888e+02 -1.553389632049e+03 5.022791415390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17105004. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76958487e-01 -5.83677461e-01 2.31290500e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007041323 0.015777437 -0.005406778 -0.004122740 -0.002996521 0.002185750 0.003252991 0.006350644 0.005840979 -0.005511439 0.007056729 -0.001463533 -0.002976428 -0.003272347 -0.001257727 0.004592231 0.006583094 0.000664274 0.005480685 -0.006764061 0.001161108 0.006489537 0.000214504 0.002274369 0.001088794 -0.010565288 -0.000575340 0.000975308 0.004432560 -0.000754251 -0.000955041 -0.002615405 0.000445581 0.001575553 -0.001666512 -0.000936920 0.001395667 0.001100578 -0.001109656 -0.002969086 -0.000433679 0.001568976 -0.001652925 -0.012605363 -0.002623928 -0.000471383 -0.001231230 0.001218268 0.000691834 0.001004326 -0.000367895 0.000779905 -0.001269473 -0.000398753 -0.000655738 0.001076445 0.000824785 -0.001016286 -0.000052280 -0.002120216 0.001049885 -0.000124157 0.000830907 0.015777437 0.004151735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -328.792936016155 -328.792951969298 -0.000015953143 -328.792950624529 0.000001344769 -328.792952707860 -0.000002083332 -328.792952725631 -0.000000017771 -328.792952728227 -0.000000002596 -328.792952728258 -0.000000000031 -328.792952728260 -0.000000000001 -328.792952728 8 3.270250175886e+02 -1.548867398888e+03 5.001307499481e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17104610. IVT= 53572 IEndB= 53572 NGot= 939524096 MDV= 923387569 LenX= 923387569 LenY= 923375892 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= 5671 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 O O O O O O O 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 -13.985161 -9.929664 -9.914235 -9.896863 -9.892553 -9.889135 -9.888044 -9.885787 -0.863263 -0.737869 -0.668512 -0.642402 -0.578378 -0.549362 -0.522782 -0.479372 -0.444192 -0.415535 -0.398581 -0.373082 -0.369881 -0.355529 -0.333084 -0.322266 -0.305629 -0.294654 -0.282996 -0.267973 -0.260030 -0.252801 -0.186850 0.057949 0.076842 0.083533 0.106523 0.111470 0.115486 0.125003 0.130960 0.134624 0.144508 0.162518 0.173655 0.186107 0.190989 0.195486 0.200641 0.206876 0.217105 0.228615 0.234668 0.248598 0.260957 0.284464 0.294569 0.301994 0.312001 0.335367 0.342562 0.357886 0.378584 0.382289 0.412528 0.423135 0.429126 0.447193 0.463951 0.476598 0.484543 0.499970 0.525091 0.556098 0.575203 0.654395 0.697805 0.711585 0.751182 0.760127 0.852796 0.912302 0.948514 0.955849 0.977986 1.015611 1.034148 1.070840 1.104599 1.112150 1.133616 1.165329 1.168740 1.171330 1.186429 1.227809 1.287161 1.375059 1.449466 1.488411 22.428221 22.540113 22.612960 22.617919 22.667459 22.676566 22.691029 31.519715 22.048344 15.958290 15.957386 15.957303 15.958471 15.958641 15.958497 15.957016 1.686720 1.342238 1.396636 1.519477 1.536440 1.364475 1.382313 1.232179 1.078042 1.001516 1.006416 1.117218 1.047522 1.162041 1.147373 1.253526 1.320916 1.131269 1.219951 1.277373 1.371953 1.475592 1.687378 1.311102 1.554616 1.178726 1.005552 1.021899 1.132875 1.100267 0.988622 1.122347 1.626446 1.224777 1.361286 1.313236 1.271920 1.389497 1.303996 1.286781 1.231927 1.050007 1.134607 1.277372 1.444699 1.562167 1.197138 1.280334 1.502701 1.544179 1.189096 1.755424 1.990950 1.853529 1.979332 1.737392 2.091034 2.771584 2.480537 2.271454 2.375873 2.235248 2.145451 1.970171 1.715803 2.059971 1.927738 1.652298 1.827507 2.239838 3.007641 2.976693 3.057254 3.115061 2.930064 3.116809 3.099597 2.621101 2.575820 2.599231 2.740963 2.715211 2.766472 2.693576 2.690429 2.653992 2.784679 2.825331 2.900665 3.681428 57.422967 57.411919 57.411878 57.399856 57.361004 57.385484 57.389202 80.070570 3.270250175886D+02 PT355.900S 2018-04-16T10:01:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.393220 0.430038 -0.570012 -0.498339 -0.509472 -0.400431 -0.392955 -0.396720 0.219869 0.222072 0.218365 0.207356 0.205430 0.195562 0.248961 0.205650 0.202048 0.199094 0.204966 0.195499 0.206239 0.00000 -9.88914 -9.88804 -9.88579 -0.86326 -0.73787 -0.66851 -0.64240 -0.57838 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6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15990 0.83026 0.87921 0.91215 0.91603 1.08379 0.89402 0.22022 0.28315 0.20619 1.17436 0.81408 0.74596 0.45084 0.79367 0.90316 0.86745 -0.13534 -0.02081 -0.00039 1.17430 0.81434 0.74485 0.62414 0.87470 0.95960 0.80651 0.16572 0.30395 0.09771 1.17429 0.81417 0.72550 0.64663 0.87721 0.88304 0.90471 0.10423 0.15491 0.20494 1.17430 0.81418 0.72330 0.65491 0.87759 0.87661 0.90741 0.10432 0.14294 0.22325 1.17431 0.81427 0.72283 0.62488 0.86473 0.88596 0.90109 0.09110 0.13115 0.18549 1.17431 0.81425 0.72401 0.62208 0.86006 0.88918 0.90055 0.08152 0.13701 0.18606 1.17431 0.81428 0.72314 0.62991 0.88976 0.85154 0.90960 0.15406 0.05311 0.19266 0.51365 0.26741 0.51541 0.25684 0.51321 0.26972 0.51222 0.28375 0.51173 0.28291 0.51391 0.29742 0.50468 0.24965 0.51310 0.28474 0.51507 0.28358 0.51486 0.28630 0.51318 0.28483 0.51325 0.29482 0.51507 0.27933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C H H H H H H H H H H H H H -0.384906 0.407008 -0.565834 -0.489624 -0.498806 -0.395810 -0.389036 -0.392363 0.218939 0.227758 0.217074 0.204022 0.205360 0.188672 0.245668 0.202169 0.201353 0.198836 0.201988 0.191931 0.205601 0.00000 5.58598766e-01 -5.79418541e-01 2.71555097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4198 -1.4727 0.6902 2.1590 -54.7614 -48.8472 -49.7457 4.3406 -2.4829 1.4042 -3.6433 2.2709 1.3724 4.3406 -2.4829 1.4042 8.2355 1.0956 -2.0144 -4.2327 -11.8468 4.2909 -1.7603 -0.6121 0.1250 -3.9754 -820.0873 -371.3988 -168.9562 32.0601 -3.5005 0.3125 1.2074 -2.2981 2.0333 -185.8440 -157.9492 -91.3194 10.9797 -3.9724 2.1580 0 -328.7929527 9.747E-9 1.438E-4 -2.7086988,1.6883735,1.0203253,3.2271149,-1.8459392,1.0439937 C01 [X(C7H13N1)] 0.5585988 -0.5794185 0.2715551 @ -0.000236279 0.000065467 -0.000186121 0.000206462 -0.000281323 0.000117412 0.000140471 -0.000409810 -0.000263556 0.000047608 -0.000224658 0.000177955 0.000119980 0.000262930 0.000197476 -0.000103818 -0.000267986 -0.000148821 -0.000114403 0.000265527 -0.000182257 -0.000260113 -0.000010628 0.000031222 -0.000071615 0.000264560 0.000290663 0.000075648 0.000053691 0.000122756 0.000010060 0.000091506 -0.000058626 -0.000098952 0.000112674 -0.000060924 -0.000087156 -0.000051228 -0.000039174 0.000054923 -0.000043462 -0.000049551 0.000138806 0.000142343 -0.000045146 0.000008042 0.000089826 0.000027737 -0.000005666 0.000046556 0.000019280 0.000023133 -0.000041364 0.000052414 0.000013043 -0.000069749 0.000044705 0.000091045 0.000000557 -0.000010372 0.000048779 0.000004573 -0.000037072 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000286599 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24405.inp" -scrdir="/scratch/" chk=000286599-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 000286599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 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 (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| 0.000429 0.000152 0.006281 0.002216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.570211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 392.9186585617 106 244 106 31 31 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 21 21 21 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 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521165 0.000000 1.528534 1.517694 0.000000 2.571028 1.527378 2.635701 0.000000 2.640552 1.530247 2.614798 2.558708 0.000000 3.896487 2.530642 3.470046 1.549676 2.990450 0.000000 3.947733 2.537282 3.461881 2.992831 1.552057 2.557842 0.000000 4.463279 2.956507 4.086030 2.555410 2.557506 1.548833 1.548636 0.000000 2.270180 2.249358 1.098579 3.557785 2.776075 4.160383 3.524404 4.485777 0.000000 2.218967 2.272833 1.094824 2.852043 3.555271 3.579450 4.168945 4.521085 1.849199 0.000000 2.684559 2.166007 2.739219 1.105012 3.503966 2.205896 3.992642 3.523205 3.797404 2.561888 0.000000 2.963092 2.156757 3.481012 1.109511 2.842652 2.186322 3.408965 2.838274 4.378739 3.816153 1.778835 0.000000 3.030747 2.164300 3.468105 2.850089 1.110362 3.415339 2.184159 2.843648 3.742178 4.395124 3.845702 2.684902 0.000000 2.813727 2.180124 2.712460 3.512354 1.109124 3.988968 2.198081 3.520274 2.463122 3.770495 4.330984 3.849697 1.785790 0.000000 1.040431 2.127356 2.125328 3.398227 2.679887 4.643538 4.151847 4.931066 2.415582 3.004573 3.676245 3.640999 2.949748 2.498180 0.000000 4.105657 2.819940 3.276683 2.184381 3.398655 1.109311 2.833405 2.180952 3.854666 3.171441 2.516777 3.098458 4.090923 4.213671 4.887766 0.000000 4.732050 3.489655 4.431043 2.190476 3.995318 1.106964 3.518286 2.192883 5.201938 4.392998 2.554077 2.504622 4.243558 5.038496 5.539245 1.780970 0.000000 4.799821 3.494849 4.417937 3.995254 2.191591 3.519775 1.107175 2.195019 4.325491 5.203202 5.039035 4.232526 2.494910 2.543669 4.822994 3.844463 4.362268 0.000000 4.158413 2.828253 3.270194 3.405182 2.183332 2.834664 1.108949 2.180746 3.129636 3.850156 4.226001 4.089014 3.094584 2.499448 4.406125 2.659111 3.842797 1.782041 0.000000 4.753886 3.359952 4.715198 2.828988 2.834759 2.180933 2.181707 1.109893 5.187223 5.229377 3.846166 2.660259 2.670123 3.851578 5.148276 3.092974 2.503690 2.505209 3.093286 0.000000 5.484595 3.965037 4.928727 3.516973 3.517567 2.192842 2.190181 1.107131 5.230659 5.262513 4.370295 3.846389 3.849333 4.361696 5.959228 2.504403 2.534315 2.535539 2.501162 1.780986 0.000000 C7H13N 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 98.08160000000001 AuxInfo=1/0/N:8,6,7,4,5,3,2,1/E:(2,3)(4,5)/rA:21NCCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s2;s2;s4;s5;s6s7;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;; 3.4870512 1.6962706 1.3747449 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= 2775 NPrTT= 13737 LenC2= 2739 LenP2D= 10259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.98D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -328.609542151239 -328.661074492295 -0.051532341056 -328.791623268785 -0.130548776490 -328.791535476442 0.000087792343 -328.793005647828 -0.001470171386 -328.793044078393 -0.000038430565 -328.793045785401 -0.000001707009 -328.792958825260 0.000086960141 -328.792958981301 -0.000000156041 -328.792959042833 -0.000000061531 -328.792959117855 -0.000000075023 -328.792959119713 -0.000000001857 -328.792959119788 -0.000000000076 -328.792959119789 -0.000000000001 -328.792959119786 0.000000000004 -328.792959120 15 3.270249924575e+02 -1.548867350537e+03 5.001307403984e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17104790. IVT= 53752 IEndB= 53752 NGot= 939524096 MDV= 923387389 LenX= 923387389 LenY= 923375712 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= 5671 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17106557. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.52D-15 1.52D-09 XBig12= 7.52D+01 3.39D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.52D-15 1.52D-09 XBig12= 8.33D+00 5.39D-01. 63 vectors produced by pass 2 Test12= 3.52D-15 1.52D-09 XBig12= 1.61D-02 1.66D-02. 63 vectors produced by pass 3 Test12= 3.52D-15 1.52D-09 XBig12= 2.29D-06 1.62D-04. 24 vectors produced by pass 4 Test12= 3.52D-15 1.52D-09 XBig12= 9.03D-11 1.19D-06. 3 vectors produced by pass 5 Test12= 3.52D-15 1.52D-09 XBig12= 2.83D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 279 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.528 1.109 75.331 1.800 -0.697 70.830 129.377 0.820 116.075 2.691 -0.773 125.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT513.400S 2018-04-16T10:03:15.000+02:00 -13.98516 -9.92966 -9.91423 -9.89686 -9.89255 -9.88914 -9.88804 -9.88579 -0.86326 -0.73787 -0.66851 -0.64240 -0.57838 -0.54936 -0.52278 -0.47937 -0.44419 -0.41553 -0.39858 -0.37308 -0.36988 -0.35553 -0.33308 -0.32227 -0.30563 -0.29465 -0.28300 -0.26797 -0.26003 -0.25280 -0.18685 0.05795 0.07684 0.08353 0.10652 0.11147 0.11549 0.12500 0.13096 0.13462 0.14451 0.16252 0.17365 0.18611 0.19099 0.19549 0.20064 0.20688 0.21711 0.22861 0.23467 0.24860 0.26096 0.28446 0.29457 0.30199 0.31200 0.33537 0.34256 0.35789 0.37858 0.38229 0.41253 0.42314 0.42913 0.44719 0.46395 0.47660 0.48455 0.49997 0.52509 0.55610 0.57520 0.65440 0.69780 0.71158 0.75118 0.76013 0.85279 0.91230 0.94851 0.95585 0.97799 1.01561 1.03415 1.07084 1.10460 1.11215 1.13361 1.16533 1.16874 1.17133 1.18643 1.22781 1.28716 1.37506 1.44947 1.48841 22.42822 22.54011 22.61296 22.61792 22.66746 22.67657 22.69103 31.51971 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 N C C C C C C C H H H H H H H H H H H H H -0.384911 0.406961 -0.565822 -0.489708 -0.498682 -0.395715 -0.389111 -0.392371 0.218933 0.227759 0.217087 0.204042 0.205339 0.188656 0.245671 0.202151 0.201341 0.198844 0.202003 0.191932 0.205602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.139240 0.406961 -0.119131 -0.068579 -0.104687 0.007776 0.011736 0.005162 0.00000 -5.47898609e-01 5.89175700e-01 2.72334468e-01 8.65279233e+01 1.10919272e+00 7.53308081e+01 1.79982639e+00 -6.96882450e-01 7.08301572e+01 -47.3800 -11.2710 -0.0008 -0.0006 -0.0002 22.1664 115.7499 186.9257 282.7562 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 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 115.7228 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