Gaussian 09 GINC-KIMIK2033 CBGUSER 000222238 EM64L-G09RevD.01 30-Nov-2017 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 249.61489999999986 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13231.inp" -scrdir="/scratch/" chk=000222238.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 000222238 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 10 10 12 13 13 14 14 16 16 17 17 18 15 7 9 21 6 11 25 9 15 11 15 12 10 19 20 9 11 12 13 14 22 16 23 17 24 18 26 18 27 28 1.7208 1.4892 1.3672 1.0153 1.376 1.3917 1.0114 1.3841 1.3723 1.3773 1.3581 1.3503 1.5059 1.1185 1.1186 1.4276 1.4422 1.4369 1.4023 1.4024 1.0785 1.3976 1.0896 1.3976 1.0896 1.3987 1.0894 1.3987 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 9 6 6 11 9 11 3 2 2 2 10 10 19 9 9 11 2 2 4 7 7 13 3 3 5 6 6 8 10 10 16 10 10 17 1 1 4 13 13 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 11 25 25 15 15 12 10 19 20 19 20 20 11 12 12 4 8 8 13 14 14 5 8 8 8 22 22 16 23 23 17 24 24 4 5 5 18 26 26 18 27 27 17 28 28 121.6787 117.8659 120.4554 110.6858 121.1083 128.2058 117.9761 112.6326 108.0208 109.1202 109.4191 109.4469 111.9012 111.8541 105.0096 116.4258 138.4947 105.0795 118.6132 121.9921 119.3947 120.0679 120.0525 119.8796 128.721 106.2445 125.0346 109.9694 122.624 127.4066 119.9487 120.1423 119.9086 119.9505 120.1294 119.9197 115.159 116.3047 128.5363 120.1325 119.8744 119.993 120.1307 119.8772 119.9921 119.9575 120.0221 120.0203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 9 21 21 21 7 7 21 21 11 25 6 6 25 25 15 15 9 9 15 15 11 11 3 3 2 2 19 19 20 20 11 11 12 12 9 9 12 12 9 9 11 11 7 7 14 14 7 7 13 13 10 10 23 23 10 10 24 24 13 13 26 26 14 14 27 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 7 7 9 9 9 9 6 6 11 11 11 11 9 9 15 15 11 11 15 15 12 12 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 19 20 10 19 20 4 8 4 8 12 12 5 8 5 8 2 8 1 5 3 8 1 4 8 22 13 14 13 14 13 14 2 4 2 4 3 5 3 5 6 22 6 22 16 23 16 23 17 24 17 24 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -179.3136 57.9474 -56.6151 0.6994 -122.0395 123.3979 -0.0024 -179.9983 179.9843 -0.0116 -0.0023 -179.9961 179.9981 0.0018 -0.0087 179.995 179.9981 -0.0059 -179.9955 0.0076 -179.9964 -0.0007 179.999 -0.0042 0.0019 -179.9992 -90.6522 89.323 30.5882 -149.4366 148.103 -31.9219 179.9976 0.0018 -0.0041 180.0 179.9982 0.0017 -0.0006 -179.9971 -179.9991 0.002 -0.0008 -179.9996 -179.7732 0.0051 0.2516 -179.9701 179.7798 0.0014 -0.245 179.9766 -0.126 179.773 -179.9049 -0.0059 0.1129 -179.7794 179.8917 -0.0006 -0.0065 179.8857 -179.9054 -0.0132 0.0131 -179.8791 179.9052 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 44958 LenC2= 7542 LenP2D= 24605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.05D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.00687 0.01166 0.01504 0.01646 0.01675 0.01722 0.01754 0.01787 0.01855 0.01930 0.01942 0.02066 0.02086 0.02092 0.02104 0.02106 0.02107 0.02110 0.02113 0.02115 0.02125 0.02157 0.05140 0.06470 0.09716 0.13029 0.14085 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16030 0.19032 0.21987 0.22000 0.22006 0.22050 0.23503 0.24265 0.24974 0.24996 0.25000 0.25061 0.25219 0.26054 0.30984 0.31712 0.31776 0.32224 0.33545 0.34861 0.34868 0.34880 0.34896 0.34939 0.36226 0.37141 0.39932 0.40669 0.41661 0.41670 0.45062 0.45120 0.45373 0.45732 0.45822 0.45874 0.46027 0.46930 0.48551 0.49228 0.50725 0.51571 0.52362 0.54734 RFO step: Lambda=-6.59127689D-06. 1 2 3 0.00172619 0.00000156 0.00000000 0.00000101 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43646 2.80441 2.58316 1.92908 2.64419 2.60627 1.92380 2.59837 2.56119 2.58600 2.54357 2.57593 2.87190 2.08871 2.08847 2.71840 2.70468 2.71146 2.68092 2.68123 2.05799 2.67087 2.07343 2.67072 2.07345 2.67337 2.07054 2.67355 2.07055 2.07078 2.14466 2.05847 2.08005 1.96399 2.08729 2.23191 2.05682 1.94408 1.82971 1.91886 1.89876 1.89710 1.94356 1.94471 1.85906 2.01169 2.43517 1.83633 2.05355 2.14837 2.08127 2.10387 2.10387 2.07530 2.22585 1.85041 2.20693 1.94434 2.06553 2.27331 2.10532 2.08483 2.09300 2.10535 2.08473 2.09307 2.00275 2.01485 2.26558 2.09497 2.09278 2.09541 2.09490 2.09276 2.09550 2.09052 2.09631 2.09633 -3.13020 1.02041 -0.99727 0.01417 -2.11841 2.14710 0.00021 -3.14141 3.13899 -0.00262 0.00009 -3.14158 3.14127 -0.00013 -0.00024 3.14155 3.14147 -0.00010 3.14101 0.00050 -3.14116 0.00020 -3.14103 -0.00053 -0.00002 -3.14154 -1.57812 1.54511 0.52766 -2.63230 2.60064 -0.55932 3.14146 -0.00015 -0.00042 3.14115 3.14150 0.00010 0.00011 -3.14129 -3.14137 0.00014 -0.00006 3.14145 3.12101 -0.02948 -0.00252 3.13018 -3.12079 0.02992 0.00273 -3.12974 0.00003 3.13570 -3.13262 0.00304 -0.00046 -3.13556 3.13197 -0.00313 0.00228 3.13668 -3.13338 0.00102 -0.00207 -3.13647 3.13303 -0.00137 0.00021 0.00015 -0.00025 -0.00022 0.00006 -0.00033 -0.00016 0.00009 -0.00006 0.00072 0.00008 -0.00034 0.00029 0.00020 0.00020 -0.00026 0.00059 -0.00013 -0.00023 -0.00022 -0.00010 -0.00003 -0.00019 -0.00004 -0.00019 -0.00025 -0.00010 -0.00024 -0.00010 -0.00012 -0.00011 -0.00004 0.00015 -0.00030 0.00013 0.00017 -0.00007 -0.00021 0.00054 0.00009 -0.00010 -0.00011 0.00010 0.00010 -0.00011 0.00034 -0.00039 0.00005 0.00007 -0.00002 -0.00005 -0.00003 -0.00004 0.00007 0.00041 0.00002 -0.00043 -0.00031 0.00037 -0.00006 -0.00006 0.00006 0.00001 -0.00007 0.00006 0.00001 -0.00007 -0.00034 0.00041 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00012 0.00012 0.00001 -0.00011 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00164 0.00041 -0.00052 -0.00049 0.00024 -0.00076 -0.00040 0.00019 -0.00051 0.00170 0.00003 -0.00063 0.00094 0.00063 0.00064 -0.00055 0.00139 -0.00032 -0.00053 -0.00052 -0.00033 -0.00011 -0.00055 -0.00013 -0.00055 -0.00060 -0.00031 -0.00058 -0.00031 -0.00034 -0.00046 -0.00031 0.00078 -0.00071 0.00004 0.00067 -0.00062 -0.00060 0.00128 0.00070 -0.00075 -0.00090 0.00122 0.00118 -0.00159 0.00135 -0.00158 0.00023 0.00038 -0.00009 -0.00029 -0.00012 -0.00015 0.00027 0.00156 0.00001 -0.00157 -0.00080 0.00132 -0.00051 -0.00024 0.00027 -0.00002 -0.00026 0.00028 -0.00002 -0.00030 -0.00144 0.00174 0.00016 0.00012 -0.00028 0.00019 0.00011 -0.00030 -0.00011 0.00007 0.00005 0.00059 -0.00088 0.00190 0.00108 -0.00039 0.00239 0.00008 0.00008 -0.00042 -0.00042 -0.00024 -0.00010 0.00013 0.00021 -0.00002 0.00005 0.00018 0.00018 0.00089 -0.00059 -0.00011 -0.00020 -0.00092 0.00058 0.00018 0.00015 -0.00209 -0.00216 -0.00176 -0.00183 -0.00219 -0.00226 0.00012 0.00011 -0.00002 -0.00002 -0.00018 -0.00010 -0.00009 -0.00001 0.00006 0.00010 -0.00006 -0.00003 -0.00001 0.00058 0.00006 0.00065 0.00004 -0.00054 -0.00003 -0.00061 0.00025 0.00011 -0.00034 -0.00049 -0.00031 -0.00012 0.00027 0.00046 -0.00059 -0.00006 -0.00044 0.00009 0.00061 0.00008 0.00043 -0.00010 0.00163 0.00041 -0.00052 -0.00049 0.00024 -0.00076 -0.00040 0.00019 -0.00050 0.00169 0.00003 -0.00063 0.00094 0.00063 0.00064 -0.00055 0.00139 -0.00032 -0.00053 -0.00052 -0.00033 -0.00011 -0.00055 -0.00013 -0.00055 -0.00060 -0.00031 -0.00058 -0.00031 -0.00034 -0.00046 -0.00031 0.00078 -0.00072 0.00004 0.00067 -0.00062 -0.00060 0.00128 0.00070 -0.00075 -0.00091 0.00122 0.00118 -0.00160 0.00135 -0.00158 0.00023 0.00038 -0.00009 -0.00029 -0.00012 -0.00015 0.00027 0.00156 0.00001 -0.00157 -0.00081 0.00132 -0.00052 -0.00024 0.00027 -0.00002 -0.00026 0.00028 -0.00002 -0.00030 -0.00144 0.00173 0.00016 0.00012 -0.00028 0.00019 0.00011 -0.00030 -0.00011 0.00007 0.00005 0.00059 -0.00088 0.00190 0.00108 -0.00039 0.00239 0.00008 0.00008 -0.00042 -0.00042 -0.00024 -0.00010 0.00013 0.00021 -0.00002 0.00005 0.00018 0.00018 0.00089 -0.00059 -0.00011 -0.00020 -0.00092 0.00058 0.00018 0.00015 -0.00209 -0.00216 -0.00176 -0.00183 -0.00219 -0.00226 0.00012 0.00011 -0.00002 -0.00002 -0.00018 -0.00010 -0.00009 -0.00001 0.00006 0.00010 -0.00006 -0.00003 -0.00001 0.00058 0.00006 0.00065 0.00004 -0.00054 -0.00003 -0.00061 0.00025 0.00011 -0.00035 -0.00049 -0.00031 -0.00012 0.00027 0.00046 -0.00059 -0.00006 -0.00044 0.00009 0.00062 0.00008 0.00043 -0.00010 3.43809 2.80482 2.58265 1.92859 2.64443 2.60552 1.92340 2.59856 2.56068 2.58770 2.54360 2.57530 2.87283 2.08934 2.08910 2.71784 2.70607 2.71113 2.68040 2.68071 2.05766 2.67076 2.07288 2.67059 2.07290 2.67278 2.07024 2.67297 2.07024 2.07043 2.14420 2.05816 2.08082 1.96327 2.08734 2.23258 2.05620 1.94349 1.83099 1.91956 1.89802 1.89619 1.94478 1.94589 1.85746 2.01304 2.43359 1.83656 2.05393 2.14828 2.08098 2.10375 2.10372 2.07557 2.22741 1.85042 2.20536 1.94353 2.06685 2.27280 2.10507 2.08510 2.09298 2.10509 2.08501 2.09306 2.00245 2.01342 2.26732 2.09514 2.09290 2.09513 2.09509 2.09287 2.09521 2.09041 2.09638 2.09638 -3.12961 1.01953 -0.99537 0.01525 -2.11880 2.14949 0.00028 -3.14133 3.13857 -0.00305 -0.00015 3.14151 3.14141 0.00008 -0.00026 -3.14158 -3.14154 0.00008 -3.14128 -0.00009 -3.14127 0.00000 3.14124 0.00005 0.00016 -3.14139 -1.58021 1.54296 0.52589 -2.63413 2.59844 -0.56158 3.14158 -0.00004 -0.00044 3.14113 3.14133 0.00000 0.00002 -3.14131 -3.14131 0.00023 -0.00012 3.14143 3.12099 -0.02890 -0.00246 3.13083 -3.12076 0.02938 0.00270 -3.13035 0.00028 3.13581 -3.13297 0.00255 -0.00076 -3.13568 3.13225 -0.00267 0.00169 3.13662 -3.13382 0.00111 -0.00145 -3.13639 3.13346 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000721 0.000160 0.006956 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.226594e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 5 5 6 7 7 7 8 8 8 10 10 12 13 13 14 14 16 16 17 17 18 15 7 9 21 6 11 25 9 15 11 15 12 10 19 20 9 11 12 13 14 22 16 23 17 24 18 26 18 27 28 1.8185 1.484 1.367 1.0208 1.3992 1.3792 1.018 1.375 1.3553 1.3685 1.346 1.3631 1.5197 1.1053 1.1052 1.4385 1.4313 1.4348 1.4187 1.4188 1.089 1.4134 1.0972 1.4133 1.0972 1.4147 1.0957 1.4148 1.0957 1.0958 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 9 6 6 11 9 11 3 2 2 2 10 10 19 9 9 11 2 2 4 7 7 13 3 3 5 6 6 8 10 10 16 10 10 17 1 1 4 13 13 18 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 21 21 11 25 25 15 15 12 10 19 20 19 20 20 11 12 12 4 8 8 13 14 14 5 8 8 8 22 22 16 23 23 17 24 24 4 5 5 18 26 26 18 27 27 17 28 28 122.88 117.9419 119.1779 112.5281 119.5931 127.8788 117.847 111.3878 104.8347 109.9424 108.7911 108.6958 111.358 111.4238 106.516 115.2611 139.5249 105.214 117.6596 123.0925 119.248 120.5428 120.5429 118.9061 127.5317 106.0206 126.4477 111.4025 118.3464 130.2511 120.6257 119.4522 119.9202 120.6275 119.4463 119.9242 114.7489 115.4426 129.8084 120.0332 119.9076 120.0583 120.0291 119.9063 120.0635 119.7781 120.1098 120.1108 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 9 21 21 21 7 7 21 21 11 25 6 6 25 25 15 15 9 9 15 15 11 11 3 3 2 2 19 19 20 20 11 11 12 12 9 9 12 12 9 9 11 11 7 7 14 14 7 7 13 13 10 10 23 23 10 10 24 24 13 13 26 26 14 14 27 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 9 9 9 9 6 6 11 11 11 11 9 9 15 15 11 11 15 15 12 12 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 19 20 10 19 20 4 8 4 8 12 12 5 8 5 8 2 8 1 5 3 8 1 4 8 22 13 14 13 14 13 14 2 4 2 4 3 5 3 5 6 22 6 22 16 23 16 23 17 24 17 24 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -179.3471 58.4653 -57.1394 0.8118 -121.3758 123.0195 0.0118 -179.9895 179.8511 -0.1503 0.0054 180.001 179.9816 -0.0075 -0.0135 -180.0026 -180.0071 -0.0058 -180.0335 0.0287 -179.9754 0.0116 180.0321 -0.0304 -0.001 -179.9969 -90.4194 88.5284 30.2324 -150.8197 149.0055 -32.0467 179.9927 -0.0087 -0.0243 179.9744 179.9949 0.0057 0.0063 -179.9829 -179.9875 0.0079 -0.0034 179.992 178.8205 -1.6893 -0.1444 179.3459 -178.8083 1.7142 0.1565 -179.321 0.0018 179.6623 -179.486 0.1744 -0.0262 -179.6545 179.4488 -0.1795 0.1305 179.7186 -179.5294 0.0587 -0.1184 -179.7065 179.5093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.61489999999986 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.978911 0.000000 5.112646 4.711496 0.000000 2.617633 2.365959 4.121739 0.000000 2.622332 4.238489 2.496317 2.459641 0.000000 6.139100 4.495975 1.375986 4.624123 3.616874 0.000000 5.150942 1.489231 6.064738 2.812659 5.146291 5.963711 0.000000 4.448801 2.444514 2.267113 2.427693 2.501489 2.283278 3.818908 0.000000 3.912511 1.367237 3.594656 1.384145 2.872175 3.702887 2.495138 1.427614 0.000000 6.653712 2.440239 7.138130 4.290840 6.539035 6.793137 1.505918 4.875524 3.739225 0.000000 3.865636 3.716645 1.391699 2.750164 1.377257 2.276632 4.930772 1.442231 2.439413 6.149014 0.000000 5.834655 3.234731 2.205964 3.845744 3.622270 1.350313 4.721491 1.436916 2.678678 5.463800 2.285399 0.000000 7.463765 3.280525 7.796240 5.140234 7.317401 7.367459 2.520025 5.585682 4.550398 1.402348 6.877015 6.044246 0.000000 7.445502 3.268276 7.771108 5.122994 7.294081 7.343621 2.519887 5.563999 4.532187 1.402415 6.853158 6.022573 2.427521 0.000000 1.720756 3.607677 3.625967 1.372298 1.358092 4.505262 4.184931 2.728787 2.362445 5.660183 2.276141 4.117140 6.478288 6.457957 0.000000 8.842098 4.500932 8.943856 6.495243 8.642004 8.376429 3.803968 6.765333 5.825418 2.424221 8.115784 7.043184 1.397624 2.798738 7.840387 0.000000 8.826686 4.491963 8.921901 6.481588 8.622236 8.355400 3.803853 6.747387 5.811163 2.424255 8.095532 7.024522 2.798784 1.397570 7.823578 2.422136 0.000000 9.450109 4.997775 9.456268 7.070964 9.225157 8.828809 4.305782 7.276592 6.362501 2.799867 8.660623 7.485081 2.423303 2.423270 8.432696 1.398700 1.398741 0.000000 4.816708 2.139229 6.303385 2.764895 5.128779 6.342137 1.118451 4.150517 2.795628 2.185230 5.096798 5.176768 2.697380 3.407729 4.061339 4.069616 4.570430 4.834952 0.000000 4.795533 2.139718 6.296653 2.747609 5.114451 6.339865 1.118625 4.145256 2.787553 2.184776 5.087355 5.176433 3.403038 2.701996 4.043766 4.566604 4.072273 4.834110 1.774907 0.000000 5.908038 1.015287 4.825775 3.293164 4.855962 4.316529 2.159176 2.659465 2.075415 2.512604 4.078335 2.972468 3.184493 3.173732 4.432620 4.208190 4.199981 4.633403 2.894476 2.901444 0.000000 6.704468 3.268453 3.235973 4.483877 4.641732 2.134618 4.722258 2.260641 3.162436 5.169923 3.338617 1.078451 5.650058 5.631039 4.986654 6.487873 6.471234 6.861617 5.287538 5.291388 2.681552 0.000000 7.165361 3.369733 7.598829 4.962028 7.052012 7.246736 2.727974 5.467697 4.459526 2.165240 6.668770 5.985008 1.089569 3.416221 6.225317 2.158498 3.888349 3.409706 2.495229 3.726696 3.388091 5.684916 0.000000 7.131201 3.348303 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9.681460 8.394615 3.409942 3.409894 9.515858 2.160356 2.160373 1.089182 5.903027 5.902123 5.622490 7.698226 4.308235 4.308327 11.433837 2.488247 2.488243 0.000000 0.6363286 0.1816158 0.1488564 -14.01058 -10.01857 -10.00940 -9.99306 -9.95056 -9.94718 -9.93312 -9.92927 -9.91923 -9.91921 -9.91880 -9.91862 -9.91830 -9.18702 -7.01264 -6.99936 -6.99762 -0.98693 -0.92925 -0.88847 -0.82142 -0.80393 -0.79376 -0.76997 -0.73029 -0.71196 -0.69535 -0.64980 -0.60865 -0.59581 -0.57862 -0.56539 -0.55089 -0.53840 -0.49555 -0.48678 -0.46606 -0.45282 -0.43936 -0.42721 -0.42476 -0.41845 -0.40763 -0.39950 -0.39467 -0.38885 -0.37830 -0.37143 -0.34266 -0.32961 -0.31704 -0.31338 -0.28797 -0.27412 -0.27075 -0.25071 -0.24686 -0.24574 -0.24372 -0.24258 -0.21636 -0.20572 -0.07755 -0.05504 -0.05310 -0.04727 -0.01333 0.02292 0.04128 0.05822 0.07566 0.08188 0.08701 0.09107 0.10907 0.11519 0.12078 0.12885 0.13123 0.14116 0.15191 0.15761 0.16149 0.17055 0.17761 0.20162 0.20536 0.21572 0.22906 0.23092 0.23958 0.24744 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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2.338484 5.656167 2.242280 4.094505 6.492923 6.471960 0.000000 8.922381 4.550353 8.992348 6.539748 8.684191 8.475159 3.853483 6.826315 5.876577 2.460322 8.156474 7.129771 1.413365 2.824644 7.868057 0.000000 8.908993 4.537925 8.965033 6.525590 8.662425 8.446885 3.853543 6.803507 5.859377 2.460416 8.132353 7.103833 2.824726 1.413286 7.850648 2.447649 0.000000 9.540508 5.051843 9.507312 7.122409 9.272666 8.926507 4.363724 7.339127 6.417725 2.844138 8.704641 7.571260 2.449577 2.449537 8.466994 1.414689 1.414781 0.000000 4.851823 2.116782 6.285142 2.767815 5.121244 6.386326 1.105297 4.162694 2.797105 2.180555 5.081412 5.202653 2.714010 3.425858 4.048437 4.106261 4.608580 4.881411 0.000000 4.829894 2.115466 6.276267 2.748964 5.105198 6.381860 1.105169 4.155432 2.787105 2.181280 5.069994 5.200123 3.420399 2.722792 4.029315 4.605013 4.112623 4.882670 1.771330 0.000000 5.956893 1.020824 4.827192 3.273098 4.845798 4.373291 2.159664 2.668568 2.066696 2.536077 4.069685 3.015979 3.222699 3.205515 4.399235 4.255553 4.242376 4.683267 2.875031 2.881805 0.000000 6.821801 3.387091 3.217404 4.537995 4.657702 2.110402 4.836940 2.294363 3.234401 5.307896 3.348865 1.089042 5.797435 5.768348 5.005002 6.633430 6.607768 7.003153 5.380668 5.382343 2.797226 0.000000 7.220879 3.408823 7.642930 4.990905 7.083511 7.350119 2.753465 5.528666 4.503781 2.178828 6.704220 6.074352 1.097214 3.437969 6.238796 2.179106 3.921910 3.443205 2.504682 3.737662 3.431654 5.839882 0.000000 7.191387 3.379586 7.586256 4.957974 7.036284 7.292729 2.753532 5.478987 4.464112 2.178915 6.652393 6.020776 3.437908 1.097222 6.199846 3.921833 2.179083 3.443226 3.747182 2.520032 3.403064 5.788699 4.344014 0.000000 5.486291 5.701902 1.018031 4.861425 2.851848 2.097902 7.016694 3.241194 4.516032 8.156107 2.159322 3.149574 8.831828 8.799977 4.131866 10.000750 9.972404 10.525142 7.196452 7.186545 5.844365 4.122381 8.606856 8.548766 0.000000 9.635424 5.366871 9.639455 7.302443 9.388656 9.088630 4.728567 7.533640 6.642037 3.450589 8.847047 7.775758 2.177706 3.920309 8.598678 1.095685 3.441582 2.180517 4.807640 5.552157 5.045424 7.245799 2.506961 5.017480 10.634259 0.000000 9.613333 5.348199 9.594268 7.279899 9.352901 9.041909 4.728624 7.496997 6.615036 3.450686 8.807592 7.733625 3.920392 2.177622 8.570360 3.441604 1.095687 2.180658 5.557911 4.816579 5.025787 7.204215 5.017558 2.506932 10.586982 4.348677 0.000000 10.635397 6.111752 10.479999 8.213580 10.339765 9.825612 5.459530 8.345765 7.478630 3.939938 9.730359 8.484187 3.442980 3.442947 9.555733 2.181171 2.181265 1.095807 5.957323 5.958642 5.678288 7.838825 4.348733 4.348784 11.497595 2.513218 2.513414 0.000000 0.6230739 0.1792425 0.1466631 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= 199 199 199 200 200 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 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= 44958 LenC2= 7522 LenP2D= 24498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.14D-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= 199 199 199 199 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.80102024163 -1195.83275122595 -0.031730984320 -1195.99972472443 -0.166973498486 -1196.01125964198 -0.011534917545 -1196.02760488761 -0.016345245627 -1196.03092829640 -0.003323408796 -1196.03111040242 -0.000182106020 -1196.03114033214 -0.000029929720 -1196.03114444359 -0.000004111443 -1196.03119217612 -0.000047732536 -1196.03119242532 -0.000000249197 -1196.03119240348 0.000000021835 -1196.03119270121 -0.000000297730 -1196.03119272360 -0.000000022389 -1196.03119272547 -0.000000001864 -1196.03119272562 -0.000000000152 -1196.03119272563 -0.000000000007 -1196.03119273 17 1.191634687994e+03 -5.354898166547e+03 1.692665975976e+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= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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. -1.70272899e+00 -1.01701385e+00 1.76434272e-02 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011223279 0.038081243 -0.000656689 0.000322285 0.015721595 -0.000139840 -0.017399626 0.020722881 -0.000417179 0.000055557 -0.006200480 0.000093702 -0.001273705 -0.005971180 0.000096048 0.003745487 -0.030874832 0.000565815 0.009318002 0.008113693 -0.000216793 0.013980620 -0.003147145 0.000082137 0.004602859 0.006453434 -0.000120229 0.009711835 0.007590157 -0.000358597 -0.005577089 0.011484562 -0.000221032 0.003447446 0.019591573 -0.000338653 0.001692392 0.000379240 -0.006006586 0.001825425 0.000519469 0.005988151 -0.014665122 -0.045059079 0.000802272 -0.005265958 -0.002954303 -0.009988915 -0.005018093 -0.002675354 0.010209975 -0.010113892 -0.004175157 0.000152747 -0.000467419 -0.005887949 0.004920333 -0.000339437 -0.006302626 -0.004735832 -0.000347592 -0.003979008 0.000041906 -0.001185465 -0.009588016 0.000170261 0.002601727 0.001592562 -0.003574368 0.002661020 0.001698856 0.003463172 0.004949896 -0.002074914 0.000049375 -0.002206816 -0.000843743 -0.003565161 -0.002123135 -0.000722028 0.003640098 -0.004154479 -0.001493452 0.000063885 0.045059079 0.009641287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.03910150856 -1196.03921187372 -0.000110365153 -1196.03919197842 0.000019895298 -1196.03922257536 -0.000030596942 -1196.03927721293 -0.000054637565 -1196.03927699259 0.000000220338 -1196.03927740917 -0.000000416586 -1196.03927773630 -0.000000327130 -1196.03927778741 -0.000000051110 -1196.03927778817 -0.000000000756 -1196.03927778869 -0.000000000523 -1196.03927778872 -0.000000000029 -1196.03927779 12 1.191283667047e+03 -5.337841123978e+03 1.684319848480e+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= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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. (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 -100.697190 -14.084024 -14.051399 -14.050245 -14.019520 -14.014357 -10.022754 -10.014865 -9.995530 -9.952960 -9.950531 -9.938194 -9.935311 -9.924622 -9.924597 -9.924253 -9.924038 -9.923842 -9.176258 -7.002227 -6.988735 -6.987310 -0.983366 -0.935768 -0.892247 -0.828313 -0.795163 -0.776884 -0.768982 -0.730609 -0.712908 -0.691996 -0.652339 -0.612353 -0.598379 -0.575617 -0.564051 -0.552803 -0.540393 -0.497470 -0.485753 -0.467070 -0.449859 -0.441485 -0.428717 -0.423221 -0.418400 -0.406295 -0.394545 -0.392578 -0.389159 -0.378974 -0.371060 -0.339685 -0.331028 -0.319646 -0.314432 -0.283981 -0.275977 -0.266201 -0.254741 -0.251875 -0.247733 -0.243974 -0.243303 -0.221407 -0.209674 -0.082097 -0.059792 -0.056291 -0.047849 -0.016878 -0.009136 0.038223 0.056327 0.069246 0.079106 0.086215 0.089292 0.100800 0.111134 0.116166 0.124157 0.127454 0.137854 0.147156 0.155909 0.158532 0.168533 0.174841 0.196330 0.205733 0.212832 0.225794 0.229979 0.236939 0.241284 0.250564 0.257061 0.266395 0.268176 0.277328 0.284549 0.291404 0.292091 0.303249 0.315201 0.318356 0.323788 0.324013 0.338086 0.339528 0.346894 0.355729 0.359466 0.375037 0.377347 0.381063 0.382163 0.388606 0.391961 0.401714 0.409284 0.418371 0.429485 0.432285 0.454052 0.468084 0.469141 0.476768 0.504579 0.511030 0.517067 0.532282 0.542677 0.547070 0.556073 0.578594 0.584383 0.596071 0.599002 0.606931 0.616596 0.638521 0.646387 0.649271 0.662827 0.680917 0.697787 0.701534 0.707408 0.726095 0.728600 0.748932 0.770964 0.791328 0.812836 0.832269 0.845023 0.888903 0.902019 0.903277 0.918704 0.940009 0.951625 0.968915 0.998498 1.011990 1.051323 1.059094 1.093560 1.099420 1.104326 1.134310 1.136745 1.146570 1.166971 1.220529 1.284619 1.306789 1.328106 1.400254 1.438973 1.447378 1.478028 1.544812 5.882245 5.907605 5.913010 8.823886 22.298672 22.322813 22.430659 22.513785 22.534479 22.540315 22.585735 22.599006 22.644931 22.648608 22.692341 22.759277 31.410292 31.463875 31.478651 31.520588 31.546303 217.727106 137.016807 22.044780 22.045305 22.049381 22.045783 22.045212 15.957759 15.956330 15.953775 15.957684 15.954204 15.951816 15.955083 15.953866 15.956361 15.955555 15.956262 15.956366 21.397983 20.478493 20.496909 20.498444 1.883661 1.869867 1.931889 2.076915 1.563812 2.388797 1.994729 2.207952 1.733415 1.606557 1.698406 1.837621 1.799450 1.542138 1.433726 1.599670 1.644642 1.676448 1.295066 1.568576 1.603881 1.147185 1.205071 1.484921 1.394206 1.568562 1.300486 2.035285 1.231601 1.326957 1.353481 0.992243 1.342019 1.453505 1.360962 1.798042 2.068000 2.314738 2.020725 1.529273 1.803945 1.245680 1.365529 1.979941 1.778101 1.904480 1.470022 1.446723 1.914401 1.965102 3.004966 1.320315 1.538296 1.620522 1.239539 2.169120 1.378599 1.885750 1.219685 1.285328 1.173434 1.438244 1.338902 1.630977 1.572592 1.338628 1.931491 1.761881 1.823265 0.909876 1.471517 1.161438 1.644620 1.800081 1.749268 1.158455 1.696369 1.780430 1.492955 1.483075 1.292845 2.179535 1.380016 1.790473 1.321759 1.677640 1.243843 1.736057 1.832881 1.783915 1.816043 1.585385 1.501413 2.223336 2.374138 1.673795 1.566253 2.016093 1.886418 2.274486 1.988480 2.203400 2.054370 2.578709 2.911372 2.089071 1.836530 1.933556 2.466080 2.032483 2.301624 1.987339 2.029262 3.085311 2.683981 2.031994 2.983779 2.406289 2.317016 2.065072 2.743947 2.032648 2.402140 1.968474 2.134318 2.745562 2.797382 2.451263 2.781573 2.720207 2.788031 2.530629 2.553007 2.557145 2.850172 2.398814 2.756163 2.966834 2.980219 2.831690 2.833231 2.774762 2.859009 2.840240 2.859523 3.064596 2.818635 2.693550 2.725238 2.583742 2.729540 3.314038 3.139887 2.556219 2.969203 2.717505 2.653094 3.427077 3.680042 3.513900 3.993316 3.645817 3.256689 3.937926 16.518656 16.516135 16.583382 34.864647 57.408613 57.409191 57.400571 57.410050 57.406677 57.407195 57.399923 57.401585 57.385746 57.394892 57.389441 57.381278 80.093577 80.047903 80.069858 80.070729 80.070232 561.933244 1.191283667047D+03 PT876.100S 2017-11-30T23:05:28.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H 0.055793 -0.389333 -0.373619 -0.026123 0.034604 0.007775 -0.464862 0.009491 0.244941 0.397502 0.115688 -0.409666 -0.400441 -0.398699 -0.355554 -0.225690 -0.225768 -0.235534 0.245196 0.245945 0.332434 0.263739 0.248342 0.248666 0.347327 0.235141 0.235168 0.237538 0.00000 -14.01436 -10.02275 -10.01487 -9.99553 -9.95296 -9.95053 -9.93819 -9.93531 -9.92462 -9.92460 -9.92425 -9.92404 -9.92384 -9.17626 -7.00223 -6.98873 -6.98731 -0.98337 -0.93577 -0.89225 -0.82831 -0.79516 -0.77688 -0.76898 -0.73061 -0.71291 -0.69200 -0.65234 -0.61235 -0.59838 -0.57562 -0.56405 -0.55280 -0.54039 -0.49747 -0.48575 -0.46707 -0.44986 -0.44148 -0.42872 -0.42322 -0.41840 -0.40630 -0.39455 -0.39258 -0.38916 -0.37897 -0.37106 -0.33969 -0.33103 -0.31965 -0.31443 -0.28398 -0.27598 -0.26620 -0.25474 -0.25187 -0.24773 -0.24397 -0.24330 -0.22141 -0.20967 -0.08210 -0.05979 -0.05629 -0.04785 -0.01688 -0.00914 0.03822 0.05633 0.06925 0.07911 0.08622 0.08929 0.10080 0.11113 0.11617 0.12416 0.12745 0.13785 0.14716 0.15591 0.15853 0.16853 0.17484 0.19633 0.20573 0.21283 0.22579 0.22998 0.23694 0.24128 0.25056 0.25706 0.26640 0.26818 0.27733 0.28455 0.29140 0.29209 0.30325 0.31520 0.31836 0.32379 0.32401 0.33809 0.33953 0.34689 0.35573 0.35947 0.37504 0.37735 0.38106 0.38216 0.38861 0.39196 0.40171 0.40928 0.41837 0.42949 0.43228 0.45405 0.46808 0.46914 0.47677 0.50458 0.51103 0.51707 0.53228 0.54268 0.54707 0.55607 0.57859 0.58438 0.59607 0.59900 0.60693 0.61660 0.63852 0.64639 0.64927 0.66283 0.68092 0.69779 0.70153 0.70741 0.72609 0.72860 0.74893 0.77096 0.79133 0.81284 0.83227 0.84502 0.88890 0.90202 0.90328 0.91870 0.94001 0.95163 0.96892 0.99850 1.01199 1.05132 1.05909 1.09356 1.09942 1.10433 1.13431 1.13675 1.14657 1.16697 1.22053 1.28462 1.30679 1.32811 1.40025 1.43897 1.44738 1.47803 1.54481 5.88225 5.90761 5.91301 8.82389 22.29867 22.32281 22.43066 22.51378 22.53448 22.54032 22.58574 22.59901 22.64493 22.64861 22.69234 22.75928 31.41029 31.46388 31.47865 31.52059 31.54630 217.72711 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 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-0.00279 -0.05548 -0.08459 -0.00496 -0.11139 -0.00032 0.00314 0.01032 -0.05279 0.06288 -0.00588 -0.00109 -0.03637 -0.00239 -0.00301 0.00685 -0.00078 -0.00157 -0.00041 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74385 1.22400 0.97487 1.00987 1.09647 0.90598 1.80241 1.78318 1.80166 0.22708 0.22874 0.22786 0.92201 0.67442 0.90432 0.92813 0.58582 0.96635 1.15914 0.83113 0.82310 0.72211 0.95571 0.97590 1.17974 0.10817 0.15870 0.47162 1.15921 0.83105 0.83628 0.73249 1.00328 0.92974 1.15192 0.19701 0.11630 0.43096 1.15963 0.83043 0.87615 0.73028 1.00866 1.03284 0.92186 0.00798 0.11343 0.31834 1.15970 0.83038 0.88242 0.73867 1.12218 0.90648 0.91658 0.22094 -0.12731 0.29346 1.16013 0.83001 0.91849 0.80372 0.90464 1.00751 0.88726 0.01777 0.17454 0.29444 1.17428 0.81419 0.73146 0.70200 0.82733 0.84147 0.98199 0.05324 0.08456 0.25383 1.17418 0.81405 0.74594 0.42378 0.89764 0.90539 0.86796 -0.03264 -0.07954 0.26299 1.17440 0.81404 0.77624 0.25000 0.87605 0.89688 0.78015 -0.03679 0.05230 0.17861 1.17438 0.81396 0.75057 0.42318 0.88219 0.78639 0.91806 -0.11291 0.18219 -0.19657 1.17431 0.81410 0.77096 0.24680 0.89736 0.86113 0.82807 0.15643 -0.08124 0.20201 1.17434 0.81414 0.75965 0.54913 0.88351 0.91103 0.81400 0.11736 0.14739 0.23780 1.17441 0.81405 0.75361 0.55064 0.89687 0.77957 0.92902 0.09797 0.22095 0.16988 1.17441 0.81405 0.75352 0.55083 0.89735 0.78004 0.92819 0.10119 0.22165 0.16381 1.17440 0.81432 0.76627 0.53249 0.88498 0.82468 0.81511 0.29468 0.01734 0.22568 1.17442 0.81415 0.75640 0.51991 0.89331 0.77441 0.93403 0.05587 0.21089 0.08946 1.17442 0.81415 0.75642 0.51983 0.89270 0.77417 0.93487 0.05125 0.20940 0.09567 1.17443 0.81417 0.75663 0.53582 0.91295 0.77642 0.90942 0.15717 0.22670 -0.03261 0.51034 0.23990 0.51009 0.23912 0.49144 0.17483 0.51230 0.22397 0.51500 0.24379 0.51497 0.24338 0.48577 0.16645 0.51531 0.25275 0.51531 0.25273 0.51518 0.25064 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 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.007015 -0.385319 -0.388245 0.000388 0.056491 0.001492 -0.464337 0.020262 0.238126 0.378543 0.130051 -0.408352 -0.386976 -0.385034 -0.349953 -0.222862 -0.222888 -0.231092 0.249761 0.250789 0.333730 0.263731 0.241212 0.241651 0.347777 0.231937 0.231957 0.234176 0.00000 -1.84472029e+00 -1.18042941e+00 2.12361139e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6888 -3.0004 0.0540 5.5669 -103.5664 -124.4765 -106.0293 -3.4687 0.1596 0.3051 7.7910 -13.1191 5.3281 -3.4687 0.1596 0.3051 -98.6433 -58.1017 3.2203 -52.2815 -88.3218 2.1928 -41.8958 -18.4234 1.1785 0.6797 -6371.1719 -2033.1961 -344.3431 -274.2995 13.8276 -134.8063 19.4046 9.6977 17.7115 -1668.5291 -1163.2344 -390.5962 8.6279 2.7231 -59.6468 0 -1196.0392778 9.968E-9 2.932E-4 5.7924068,-9.753708,3.9613012,-2.5788606,0.1186915,0.2268641 C01 [X(C12H10Cl1N5)] -1.8447203 -1.1804294 0.0212361 @ 0.000133198 0.000175909 0.000012223 0.000454998 -0.000379047 0.000045456 0.000343369 0.000147250 0.000005824 0.000070467 0.000297752 0.000006753 0.000326688 0.000991896 -0.000004706 -0.000495447 0.000719812 -0.000025790 -0.000311489 -0.000228402 -0.000000583 -0.000353410 0.000356315 -0.000009206 -0.000348847 -0.000366296 0.000011478 -0.000599154 -0.000274446 0.000008126 0.000781781 -0.001153959 0.000024300 -0.000030580 -0.000661538 0.000016759 0.000224576 0.000162177 -0.000038455 0.000233270 0.000126088 0.000036418 -0.000470409 -0.000628838 -0.000032795 -0.000062704 -0.000052339 0.000170736 -0.000052642 -0.000053878 -0.000169618 0.000037760 0.000049296 -0.000007272 0.000198934 0.000189824 -0.000074099 0.000201424 0.000211157 0.000049786 -0.000013915 0.000239895 -0.000023225 -0.000066358 0.000221168 -0.000004545 -0.000093313 -0.000069319 0.000155028 -0.000097976 -0.000073158 -0.000148953 -0.000158844 -0.000008605 0.000001204 0.000023182 0.000010843 0.000101890 0.000019174 0.000005385 -0.000104526 0.000106267 0.000045059 -0.000002210 249.61489999999986 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000222238 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17577.inp" -scrdir="/scratch/" chk=000222238-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 000222238 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001058 0.000292 0.055052 0.018831 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.062577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.1983398552 208 484 208 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 0 249.61489999999986 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.021757 0.000000 5.147802 4.711698 0.000000 2.684667 2.346109 4.084353 0.000000 2.687330 4.230003 2.464617 2.446321 0.000000 6.234141 4.559659 1.399245 4.648758 3.634562 0.000000 5.184968 1.484030 6.059367 2.811045 5.140786 6.022942 0.000000 4.529421 2.466805 2.245035 2.427501 2.499664 2.311782 3.841823 0.000000 3.979020 1.366951 3.575356 1.375000 2.865114 3.743339 2.504689 1.438513 0.000000 6.699453 2.459764 7.158647 4.303324 6.551566 6.874411 1.519741 4.915626 3.764400 0.000000 3.924594 3.710425 1.379179 2.722750 1.368454 2.310581 4.923444 1.431254 2.423847 6.162535 0.000000 5.908804 3.283295 2.189217 3.846167 3.611837 1.363123 4.764900 1.434842 2.695973 5.531159 2.277082 0.000000 7.527274 3.318012 7.835164 5.171169 7.348222 7.462851 2.552173 5.640824 4.592143 1.418683 6.908390 6.126128 0.000000 7.511484 3.301136 7.804058 5.153383 7.322674 7.431010 2.552314 5.613444 4.570305 1.418845 6.880124 6.096201 2.443715 0.000000 1.818496 3.575948 3.577127 1.355321 1.346001 4.511142 4.166284 2.711523 2.338484 5.656167 2.242280 4.094505 6.492922 6.471960 0.000000 8.922381 4.550353 8.992348 6.539748 8.684191 8.475159 3.853483 6.826314 5.876577 2.460322 8.156474 7.129770 1.413365 2.824644 7.868057 0.000000 8.908993 4.537926 8.965033 6.525591 8.662425 8.446885 3.853544 6.803507 5.859377 2.460416 8.132353 7.103832 2.824726 1.413286 7.850648 2.447649 0.000000 9.540508 5.051843 9.507312 7.122410 9.272665 8.926507 4.363725 7.339126 6.417724 2.844139 8.704641 7.571260 2.449577 2.449537 8.466994 1.414689 1.414781 0.000000 4.851823 2.116782 6.285142 2.767815 5.121244 6.386326 1.105297 4.162694 2.797105 2.180554 5.081411 5.202653 2.714010 3.425858 4.048436 4.106261 4.608580 4.881411 0.000000 4.829894 2.115466 6.276266 2.748964 5.105197 6.381859 1.105169 4.155431 2.787104 2.181280 5.069993 5.200123 3.420398 2.722792 4.029315 4.605013 4.112623 4.882670 1.771329 0.000000 5.956893 1.020823 4.827191 3.273099 4.845798 4.373291 2.159664 2.668568 2.066696 2.536078 4.069684 3.015979 3.222699 3.205515 4.399235 4.255553 4.242377 4.683267 2.875031 2.881805 0.000000 6.821801 3.387091 3.217404 4.537996 4.657702 2.110403 4.836940 2.294363 3.234402 5.307897 3.348865 1.089042 5.797435 5.768348 5.005002 6.633430 6.607768 7.003153 5.380669 5.382342 2.797226 0.000000 7.220880 3.408823 7.642930 4.990906 7.083511 7.350119 2.753465 5.528665 4.503780 2.178828 6.704220 6.074352 1.097214 3.437969 6.238795 2.179105 3.921909 3.443204 2.504683 3.737662 3.431655 5.839882 0.000000 7.191387 3.379586 7.586255 4.957974 7.036283 7.292729 2.753532 5.478987 4.464111 2.178916 6.652392 6.020776 3.437908 1.097222 6.199845 3.921833 2.179084 3.443226 3.747181 2.520031 3.403064 5.788699 4.344014 0.000000 5.486292 5.701902 1.018031 4.861425 2.851848 2.097902 7.016694 3.241194 4.516032 8.156107 2.159322 3.149574 8.831828 8.799977 4.131867 10.000749 9.972404 10.525141 7.196452 7.186544 5.844364 4.122381 8.606855 8.548766 0.000000 9.635425 5.366871 9.639455 7.302444 9.388655 9.088630 4.728567 7.533639 6.642036 3.450588 8.847047 7.775757 2.177706 3.920309 8.598678 1.095685 3.441581 2.180516 4.807641 5.552157 5.045424 7.245799 2.506961 5.017480 10.634259 0.000000 9.613334 5.348199 9.594268 7.279900 9.352900 9.041909 4.728624 7.496997 6.615035 3.450687 8.807592 7.733625 3.920392 2.177622 8.570359 3.441604 1.095687 2.180659 5.557911 4.816579 5.025787 7.204215 5.017558 2.506932 10.586982 4.348677 0.000000 10.635398 6.111752 10.479999 8.213581 10.339765 9.825612 5.459530 8.345765 7.478630 3.939939 9.730359 8.484187 3.442980 3.442947 9.555733 2.181172 2.181264 1.095807 5.957323 5.958642 5.678288 7.838825 4.348733 4.348785 11.497594 2.513218 2.513415 0.000000 C12H10ClN5 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 0 249.61489999999986 AuxInfo=1/0/N:18,16,17,13,14,7,12,10,8,9,11,15,1,2,6,4,5,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2/rA:28ClNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s2;;s2s4s8;s7;s3s5s8;s6s8;s10;s10;s1s4s5;s13;s14;s16s17;s7;s7;s2;s12;s13;s14;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230739 0.1792425 0.1466631 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= 44958 LenC2= 7522 LenP2D= 24498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.14D-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= 199 199 199 199 200 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.82332403199 -1195.84831676253 -0.024992730535 -1196.00798013822 -0.159663375694 -1196.01536956651 -0.007389428293 -1196.03525664994 -0.019887083431 -1196.03891512080 -0.003658470855 -1196.03913031968 -0.000215198883 -1196.03916496674 -0.000034647062 -1196.03917093891 -0.000005972170 -1196.03928333725 -0.000112398332 -1196.03928326522 0.000000072028 -1196.03928361654 -0.000000351318 -1196.03928378895 -0.000000172411 -1196.03928382111 -0.000000032159 -1196.03928382332 -0.000000002215 -1196.03928382353 -0.000000000205 -1196.03928382358 -0.000000000052 -1196.03928382359 -0.000000000007 -1196.03928382 18 1.191283763955e+03 -5.337841475825e+03 1.684320088191e+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=240810800. 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= 5.12D+02 1.39D+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= 2.14D+02 3.12D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.01D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 2.00D-03 5.70D-03. 70 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 5.39D-07 7.64D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 6.33D-11 8.86D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 8.71D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.574 11.679 174.446 -0.433 0.354 111.833 438.955 20.106 349.847 -1.292 1.014 214.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.800S 2017-11-30T23:12:44.000+01:00 -100.69719 -14.08402 -14.05140 -14.05025 -14.01951 -14.01435 -10.02274 -10.01486 -9.99553 -9.95295 -9.95054 -9.93820 -9.93532 -9.92462 -9.92459 -9.92425 -9.92403 -9.92384 -9.17626 -7.00223 -6.98874 -6.98731 -0.98337 -0.93576 -0.89224 -0.82831 -0.79516 -0.77688 -0.76898 -0.73061 -0.71291 -0.69200 -0.65234 -0.61235 -0.59838 -0.57562 -0.56405 -0.55280 -0.54039 -0.49746 -0.48575 -0.46707 -0.44986 -0.44148 -0.42871 -0.42322 -0.41840 -0.40629 -0.39454 -0.39258 -0.38916 -0.37897 -0.37106 -0.33968 -0.33102 -0.31964 -0.31443 -0.28398 -0.27597 -0.26620 -0.25474 -0.25187 -0.24773 -0.24398 -0.24330 -0.22140 -0.20967 -0.08210 -0.05979 -0.05630 -0.04785 -0.01687 -0.00913 0.03822 0.05632 0.06925 0.07911 0.08622 0.08929 0.10081 0.11115 0.11617 0.12416 0.12746 0.13786 0.14715 0.15591 0.15854 0.16854 0.17484 0.19635 0.20575 0.21283 0.22586 0.22999 0.23694 0.24128 0.25058 0.25706 0.26641 0.26822 0.27734 0.28458 0.29141 0.29211 0.30326 0.31521 0.31835 0.32378 0.32402 0.33808 0.33950 0.34692 0.35573 0.35945 0.37506 0.37737 0.38105 0.38214 0.38860 0.39211 0.40173 0.40930 0.41837 0.42948 0.43229 0.45406 0.46806 0.46913 0.47676 0.50458 0.51103 0.51706 0.53231 0.54266 0.54707 0.55608 0.57861 0.58438 0.59607 0.59897 0.60691 0.61660 0.63853 0.64641 0.64929 0.66282 0.68089 0.69776 0.70156 0.70743 0.72610 0.72861 0.74890 0.77095 0.79132 0.81283 0.83225 0.84502 0.88890 0.90201 0.90327 0.91874 0.94000 0.95164 0.96892 0.99850 1.01198 1.05131 1.05913 1.09354 1.09943 1.10432 1.13433 1.13674 1.14658 1.16699 1.22053 1.28463 1.30675 1.32811 1.40025 1.43904 1.44736 1.47803 1.54484 5.88227 5.90759 5.91303 8.82391 22.29867 22.32281 22.43066 22.51378 22.53448 22.54031 22.58573 22.59900 22.64493 22.64861 22.69234 22.75928 31.41029 31.46387 31.47866 31.52060 31.54631 217.72711 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 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.006987 -0.385369 -0.388274 0.000352 0.056368 0.001496 -0.464291 0.020062 0.238180 0.378558 0.130207 -0.408339 -0.386980 -0.385059 -0.349774 -0.222861 -0.222869 -0.231137 0.249753 0.250778 0.333720 0.263738 0.241215 0.241665 0.347776 0.231941 0.231947 0.234185 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 Cl N N N N N C C C C C C C C C C C C -0.006987 -0.051649 -0.040498 0.000352 0.056368 0.001496 0.036240 0.020062 0.238180 0.378558 0.130207 -0.144601 -0.145765 -0.143393 -0.349774 0.009080 0.009078 0.003048 0.00000 1.94042980e+00 1.01543045e+00 -7.27119381e-03 2.41574036e+02 1.16785536e+01 1.74446436e+02 -4.33422448e-01 3.54455706e-01 1.11832778e+02 -17.9520 -3.7446 0.0007 0.0019 0.0019 4.4618 7.7527 24.5332 45.2280 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 -17.4755 23.9501 45.2197 86.7450 106.2727 114.8281 202.2547 203.0370 232.6477 262.2286 315.5638 324.0968 341.0483 366.2858 401.7259 474.5929 482.9365 512.7862 535.7284 582.0326 609.6164 616.8038 652.8935 661.1882 665.8378 700.2142 709.5748 747.3686 763.0674 784.2468 828.4139 833.3875 857.4274 900.9430 918.5605 933.2835 942.2225 980.0565 990.1307 1000.2910 1005.6957 1025.7884 1033.9475 1087.6697 1118.9056 1154.0494 1174.6594 1188.0048 1208.6501 1218.6037 1221.4392 1275.5881 1319.8138 1325.0219 1338.3647 1366.4148 1375.9307 1382.5204 1391.1914 1434.6070 1439.5826 1481.8224 1486.4945 1487.1947 1557.6819 1593.0974 1594.1682 1615.3666 3004.5244 3054.2761 3121.1568 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