Gaussian 09 GINC-KIMIK2077 CBGUSER 000272398 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24244.inp" -scrdir="/scratch/" chk=000272398.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 9 4 4 10 6 7 10 8 12 9 11 9 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.2019 1.2202 1.2192 1.4778 1.4832 1.4342 1.3904 1.4335 1.3819 1.5068 1.3783 1.5006 1.3781 1.4236 1.4136 1.0936 1.4146 1.0943 1.4137 1.0911 1.3835 1.0975 1.091 1.3886 1.0918 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 4 4 5 7 7 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 4 4 4 5 5 5 6 6 6 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 3 10 10 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 14 14 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 124.4515 116.829 118.707 108.0032 134.0588 117.9216 108.2527 132.2003 119.5455 109.6664 122.6272 127.7047 109.7275 121.7698 128.5026 127.1344 128.5228 104.3427 124.3471 115.947 119.7058 118.4718 120.7871 120.7406 118.7175 122.0321 119.247 118.1824 121.0427 120.7749 121.0174 118.4561 120.526 120.2457 119.492 120.2619 121.3292 118.6211 120.0494 120.4555 119.2323 120.3121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 4 4 5 5 7 7 18 18 6 6 19 19 8 8 20 20 10 10 21 21 12 12 23 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 5 14 5 14 8 12 8 12 9 11 9 11 4 14 4 14 9 13 9 13 16 19 16 19 1 8 1 8 15 18 15 18 1 7 1 7 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 24 150.1145 -29.8197 -31.1116 148.9542 -0.3676 179.1771 -178.8057 0.7391 0.7945 -178.7652 179.5243 -0.0354 -2.4607 177.4713 179.2205 -0.8476 -0.2035 179.6664 -179.8158 0.0541 -179.4298 1.2513 0.0732 -179.2457 179.2039 -0.89 -1.2648 178.6413 0.5906 -179.6678 -178.8854 0.8563 -179.4376 0.658 0.7037 -179.2007 -0.1199 179.8845 179.7236 -0.2719 -178.8632 1.4026 1.1993 -178.5349 -0.2494 179.5156 -179.9912 -0.2262 -0.1341 -179.9489 179.2042 -0.6106 0.0591 179.9852 -179.9453 -0.0193 -0.6356 179.6012 179.0931 -0.67 0.068 -179.8573 179.8802 -0.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6234 LenP2D= 21547. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00921 0.01401 0.01564 0.01663 0.01699 0.01715 0.01806 0.01935 0.02002 0.02051 0.02076 0.02090 0.02104 0.02129 0.02152 0.02203 0.02218 0.02247 0.04385 0.08709 0.14432 0.15834 0.16000 0.16000 0.16005 0.16006 0.16017 0.21657 0.21976 0.22406 0.22753 0.23830 0.24171 0.24652 0.24945 0.25003 0.25140 0.25534 0.29051 0.31097 0.31529 0.33516 0.34050 0.34280 0.34406 0.34615 0.34691 0.34709 0.34802 0.35947 0.37625 0.40311 0.40875 0.42334 0.43267 0.45328 0.46378 0.46948 0.47543 0.48724 0.50056 0.68530 0.74665 0.95664 1.02215 RFO step: Lambda=-7.54153256D-08. 1 2 3 0.00086887 0.00000112 0.00000000 0.00000110 0.00000034 0.00000034 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 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 D63 D64 2.38398 2.44079 2.43796 2.80389 2.84390 2.71370 2.68110 2.70987 2.66560 2.83990 2.64273 2.81835 2.64960 2.69294 2.67932 2.06882 2.68520 2.05799 2.67704 2.06904 2.65353 2.06555 2.06712 2.67231 2.07020 2.06916 2.15151 2.05809 2.07337 1.87654 2.38765 2.01821 1.88336 2.33062 2.06911 1.91306 2.16562 2.20441 1.91619 2.14045 2.22653 2.20935 2.23831 1.83552 2.16482 2.00390 2.11444 2.07062 2.08473 2.12781 2.07588 2.11369 2.09349 2.06580 2.09183 2.12554 2.11272 2.05618 2.11428 2.08457 2.10757 2.09105 2.12569 2.07250 2.08496 2.08937 2.09925 2.09457 2.79731 -0.35015 -0.36592 2.76980 0.00150 3.12771 -3.09350 0.03271 0.00717 -3.12054 3.11339 -0.01432 -0.05667 3.09115 3.13420 -0.00116 -0.00967 3.12694 -3.13857 -0.00196 -3.11375 0.04472 0.01118 -3.11353 3.13136 -0.01271 -0.02450 3.11461 0.01465 -3.13441 -3.11071 0.02342 -3.13045 0.01368 0.01644 -3.12262 -0.00602 3.13878 3.12965 -0.00873 -3.11990 0.02131 0.01601 -3.12597 0.00091 3.14006 -3.13302 0.00613 -0.01285 3.13829 3.11206 -0.01998 0.00457 -3.14013 -3.14030 -0.00181 -0.01581 3.12820 3.12618 -0.01300 0.00483 -3.13367 3.13680 -0.00170 0.00008 0.00002 0.00000 0.00009 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00007 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 0.00011 0.00007 0.00017 0.00008 -0.00002 0.00009 -0.00001 0.00006 -0.00002 0.00002 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00016 0.00008 0.00008 -0.00005 0.00021 -0.00015 -0.00001 0.00011 -0.00010 0.00004 0.00014 -0.00018 0.00002 0.00008 -0.00010 -0.00003 0.00003 -0.00001 0.00008 -0.00012 0.00004 -0.00002 -0.00003 0.00006 0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00014 0.00008 -0.00006 0.00003 0.00003 0.00004 -0.00008 0.00004 -0.00006 0.00000 0.00006 0.00252 0.00251 0.00244 0.00242 -0.00006 -0.00004 -0.00035 -0.00034 0.00000 -0.00012 0.00024 0.00011 0.00033 0.00035 0.00001 0.00003 0.00009 0.00005 0.00008 0.00003 -0.00011 -0.00016 -0.00009 -0.00015 0.00004 0.00005 0.00017 0.00018 -0.00013 -0.00003 -0.00027 -0.00018 -0.00007 -0.00009 -0.00003 -0.00004 0.00002 0.00005 -0.00003 0.00000 -0.00014 -0.00010 -0.00016 -0.00012 -0.00001 0.00003 -0.00011 -0.00007 0.00009 0.00001 0.00015 0.00007 -0.00002 -0.00002 -0.00005 -0.00005 0.00015 0.00011 0.00010 0.00007 -0.00004 -0.00003 0.00004 0.00005 -0.00001 -0.00008 -0.00011 0.00033 -0.00002 0.00002 -0.00009 -0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00013 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00022 -0.00020 -0.00001 0.00001 0.00011 -0.00010 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00018 0.00020 0.00004 0.00000 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00013 0.00011 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00018 0.00022 0.00027 0.00016 -0.00021 -0.00032 -0.00030 -0.00034 0.00007 0.00003 0.00048 0.00043 -0.00003 -0.00008 -0.00013 -0.00007 -0.00004 0.00002 0.00014 -0.00010 0.00002 -0.00022 0.00028 0.00021 0.00033 0.00026 -0.00001 -0.00018 -0.00006 -0.00023 -0.00011 -0.00004 -0.00018 -0.00011 0.00002 -0.00006 0.00010 0.00002 0.00006 -0.00003 0.00011 0.00001 0.00003 -0.00002 0.00021 0.00016 -0.00011 -0.00001 0.00013 0.00022 -0.00010 -0.00004 -0.00002 0.00004 -0.00008 -0.00003 0.00002 0.00007 0.00015 0.00009 0.00005 -0.00001 0.00007 0.00003 -0.00004 0.00050 0.00006 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00007 -0.00001 -0.00013 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00006 -0.00013 0.00007 -0.00004 0.00032 -0.00025 -0.00002 0.00010 -0.00008 0.00003 0.00012 -0.00015 0.00004 0.00008 -0.00012 -0.00002 0.00003 -0.00001 0.00005 -0.00029 0.00025 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00003 0.00010 -0.00005 0.00002 0.00003 0.00004 -0.00010 0.00005 -0.00005 -0.00002 0.00007 0.00251 0.00254 0.00262 0.00265 0.00021 0.00012 -0.00057 -0.00066 -0.00029 -0.00046 0.00031 0.00014 0.00081 0.00078 -0.00002 -0.00005 -0.00004 -0.00002 0.00004 0.00006 0.00003 -0.00026 -0.00007 -0.00036 0.00032 0.00027 0.00049 0.00044 -0.00013 -0.00021 -0.00033 -0.00041 -0.00019 -0.00014 -0.00021 -0.00016 0.00004 -0.00001 0.00006 0.00001 -0.00008 -0.00013 -0.00005 -0.00011 0.00003 0.00001 0.00011 0.00009 -0.00002 0.00000 0.00027 0.00029 -0.00012 -0.00006 -0.00007 -0.00001 0.00007 0.00008 0.00012 0.00014 0.00011 0.00005 0.00010 0.00004 2.38405 2.44082 2.43792 2.80439 2.84396 2.71370 2.68109 2.70984 2.66562 2.83989 2.64274 2.81827 2.64959 2.69281 2.67928 2.06882 2.68519 2.05795 2.67704 2.06904 2.65358 2.06555 2.06712 2.67229 2.07020 2.06915 2.15157 2.05796 2.07343 1.87650 2.38797 2.01796 1.88334 2.33072 2.06902 1.91309 2.16574 2.20426 1.91623 2.14053 2.22641 2.20934 2.23834 1.83550 2.16487 2.00361 2.11469 2.07063 2.08470 2.12783 2.07590 2.11370 2.09347 2.06580 2.09184 2.12554 2.11265 2.05615 2.11438 2.08452 2.10759 2.09108 2.12573 2.07240 2.08502 2.08932 2.09923 2.09463 2.79982 -0.34761 -0.36330 2.77244 0.00171 3.12783 -3.09406 0.03206 0.00687 -3.12101 3.11370 -0.01418 -0.05587 3.09192 3.13419 -0.00121 -0.00971 3.12692 -3.13853 -0.00190 -3.11372 0.04446 0.01111 -3.11389 3.13168 -0.01244 -0.02401 3.11506 0.01452 -3.13462 -3.11104 0.02300 -3.13063 0.01354 0.01623 -3.12278 -0.00598 3.13877 3.12972 -0.00872 -3.11998 0.02118 0.01596 -3.12607 0.00094 3.14007 -3.13292 0.00622 -0.01287 3.13829 3.11234 -0.01969 0.00445 -3.14019 -3.14037 -0.00181 -0.01574 3.12828 3.12630 -0.01286 0.00494 -3.13362 3.13690 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000018 0.006386 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153797e-07 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 1 2 3 4 5 5 5 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 16 16 17 9 4 4 10 6 7 10 8 12 9 11 9 13 14 15 18 16 19 17 20 15 21 22 17 23 24 1.2615 1.2916 1.2901 1.4838 1.5049 1.436 1.4188 1.434 1.4106 1.5028 1.3985 1.4914 1.4021 1.425 1.4178 1.0948 1.4209 1.089 1.4166 1.0949 1.4042 1.093 1.0939 1.4141 1.0955 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 3 6 6 7 5 5 8 5 5 9 6 6 9 1 1 7 4 4 5 7 7 15 6 6 16 8 8 17 10 10 15 11 11 14 12 12 17 13 13 16 4 4 4 5 5 5 6 6 6 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 3 10 10 7 10 10 8 12 12 9 11 11 9 13 13 7 8 8 5 14 14 15 18 18 16 19 19 17 20 20 15 21 21 14 22 22 17 23 23 16 24 24 123.2725 117.9199 118.7952 107.5178 136.8024 115.6348 107.9088 133.5348 118.5511 109.6103 124.0808 126.3035 109.7896 122.6387 127.571 126.5865 128.2458 105.1675 124.0353 114.8151 121.1487 118.6376 119.4465 121.9145 118.9392 121.1056 119.9481 118.3619 119.8532 121.7846 121.0501 117.8106 121.1393 119.4368 120.7549 119.8081 121.7928 118.7454 119.4596 119.7119 120.2781 120.0098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 3 3 7 7 10 10 6 6 10 10 6 6 7 7 5 5 12 12 5 5 8 8 5 5 11 11 5 5 9 9 6 6 13 13 6 6 9 9 4 4 5 5 7 7 18 18 6 6 19 19 8 8 20 20 10 10 21 21 12 12 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 10 10 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 5 14 5 14 8 12 8 12 9 11 9 11 4 14 4 14 9 13 9 13 16 19 16 19 1 8 1 8 15 18 15 18 1 7 1 7 17 20 17 20 15 21 15 21 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 160.2741 -20.0622 -20.9658 158.6978 0.0862 179.2048 -177.2442 1.8744 0.4106 -178.7939 178.384 -0.8205 -3.2471 177.1096 179.5767 -0.0666 -0.5541 179.1603 -179.8266 -0.1123 -178.4046 2.5625 0.6406 -178.3923 179.4137 -0.7282 -1.4039 178.4542 0.8395 -179.5883 -178.2307 1.3416 -179.3615 0.7836 0.942 -178.9129 -0.3451 179.8387 179.3158 -0.5004 -178.757 1.2209 0.9173 -179.1047 0.0521 179.9124 -179.5091 0.3513 -0.7363 179.811 178.3081 -1.1446 0.2617 -179.916 -179.9258 -0.1035 -0.9058 179.2325 179.117 -0.7447 0.2766 -179.5462 179.7255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.046134 0.000000 6.357346 2.158355 0.000000 6.098169 1.220207 1.219188 0.000000 3.563924 3.547342 2.910270 2.536840 0.000000 3.565432 4.374701 3.114793 3.259564 1.483174 0.000000 2.429355 4.690995 4.306956 3.817321 1.434191 2.360421 0.000000 2.437856 5.701119 4.528257 4.612507 2.363596 1.433504 2.375443 0.000000 1.201905 5.924974 5.166793 4.939921 2.404589 2.399803 1.506834 1.500629 0.000000 4.798770 2.302287 2.324044 1.477807 1.390363 2.645928 2.420225 3.738420 3.705292 0.000000 3.078271 4.929948 5.045097 4.303144 2.467403 3.682114 1.378266 3.725479 2.590463 2.829180 0.000000 4.810817 4.472775 2.823505 3.394697 2.619713 1.381881 3.721545 2.432731 3.702557 3.378385 5.002345 0.000000 3.110232 6.814102 5.423754 5.709867 3.679750 2.456480 3.729041 1.378090 2.593432 5.016371 5.048846 2.840668 0.000000 5.156516 2.726814 3.513353 2.459957 2.433367 3.882976 2.767616 4.725309 4.262601 1.423560 2.425441 4.771893 6.081289 0.000000 4.471671 4.094395 4.708759 3.750734 2.825684 4.279912 2.399068 4.723996 3.843278 2.443469 1.413605 5.427824 6.097460 1.383545 0.000000 5.174328 5.838785 4.112668 4.789870 3.850024 2.406050 4.704163 2.768455 4.254407 4.763587 6.061420 1.414564 2.432442 6.132458 6.671915 0.000000 4.499494 6.860521 5.238001 5.770443 4.259052 2.800654 4.713560 2.395416 3.839151 5.428829 6.086417 2.443705 1.413734 6.680351 6.954736 1.388561 0.000000 2.911203 5.997116 6.121663 5.396529 3.458675 4.509517 2.153760 4.250949 2.870791 3.922775 1.093631 5.875124 5.460925 3.418377 2.185120 6.810239 6.645717 0.000000 5.731118 3.790478 2.026954 2.809333 2.963593 2.170519 4.287112 3.442950 4.570172 3.264254 5.430814 1.094285 3.934479 4.683850 5.584314 2.170488 3.423223 6.404578 0.000000 2.962612 7.801396 6.475867 6.706629 4.514952 3.450191 4.266494 2.154201 2.884948 5.892578 5.471789 3.931814 1.091148 6.834595 6.664170 3.422889 2.183537 5.682049 5.025596 0.000000 6.248747 2.413866 3.750026 2.618656 3.415388 4.799052 3.864952 5.756947 5.358020 2.172517 3.425227 5.518948 7.092974 1.097477 2.158968 6.919142 7.593182 4.332643 5.243014 7.886991 0.000000 5.208405 4.754631 5.630967 4.610596 3.916649 5.368192 3.386886 5.750576 4.747913 3.433359 2.169558 6.515655 7.113842 2.150765 1.090980 7.762285 8.020648 2.509729 6.639894 7.615879 2.490816 0.000000 6.261139 6.240369 4.440321 5.274612 4.762653 3.387902 5.731291 3.860207 5.344579 5.508989 7.069277 2.161586 3.422534 6.917625 7.582145 1.091753 2.153661 7.858794 2.472195 4.326390 7.609683 8.671486 0.000000 5.242713 7.882653 6.207580 6.806640 5.347180 3.890858 5.742129 3.381773 4.745636 6.515632 7.104475 3.431083 2.166251 7.770199 8.021100 2.155186 1.090233 7.599251 4.318294 2.504494 8.681579 9.079430 2.485507 0.000000 0.7094271 0.4638422 0.2836809 -9.98446 -9.96336 -9.94764 -9.94331 -9.94286 -9.93970 -9.93967 -9.92997 -9.92883 -9.92831 -9.92744 -9.92304 -1.18745 -1.01599 -1.00531 -0.84990 -0.81263 -0.76746 -0.75383 -0.71029 -0.69024 -0.65718 -0.63247 -0.59401 -0.56651 -0.54081 -0.52604 -0.51402 -0.49161 -0.48451 -0.47623 -0.46299 -0.44895 -0.42854 -0.41644 -0.41479 -0.41076 -0.40216 -0.39025 -0.36328 -0.35990 -0.35662 -0.34939 -0.33872 -0.32542 -0.29254 -0.28717 -0.27810 -0.27153 -0.25446 -0.24985 -0.23254 -0.22589 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31.31496 41.46058 41.53562 41.57440 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 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 -18.81084 -18.80999 -18.78030 -14.23521 -10.00662 -9.98446 -9.96336 -9.94764 -9.94331 -9.94286 -9.93970 -9.93967 -9.92997 -9.92883 -9.92831 -9.92744 -9.92304 -1.18745 -1.01599 -1.00531 -0.84990 -0.81263 -0.76746 -0.75383 -0.71029 -0.69024 -0.65718 -0.63247 -0.59401 -0.56651 -0.54081 -0.52604 -0.51402 -0.49161 -0.48451 -0.47623 -0.46299 -0.44895 -0.42854 -0.41644 -0.41479 -0.41076 -0.40216 -0.39025 -0.36328 -0.35990 -0.35662 -0.34939 -0.33872 -0.32542 -0.29254 -0.28717 -0.27810 -0.27153 -0.25446 -0.24985 -0.23254 -0.22589 -0.13540 -0.13057 -0.07828 -0.05328 -0.02764 0.00041 0.06323 0.09119 0.09295 0.09737 0.10948 0.11257 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-2.24314 -0.71480 0.63961 0.66452 -0.58677 1.51377 0.13278 -1.93126 -0.77129 -2.39339 -0.50312 0.05058 0.09195 -0.04381 -0.05480 -0.04278 0.06062 -0.07537 -0.00694 -0.06432 -0.01629 0.04143 -0.01508 -0.09593 -0.05512 -0.00665 0.01982 0.00063 0.01054 0.01879 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13245 0.85919 0.97707 0.83633 1.30370 1.14582 0.95408 0.35200 0.21761 0.32838 1.13261 0.85892 0.98334 0.90908 0.96549 1.34270 1.03863 0.21318 0.40659 0.31414 1.13259 0.85893 0.97988 0.91625 1.13221 1.18923 1.03405 0.30223 0.32120 0.31847 1.15949 0.83054 0.89964 0.56437 0.97688 1.02857 0.97896 0.12196 0.19450 0.22558 1.17432 0.81364 0.75460 0.46601 0.92534 0.93016 0.75826 -0.11010 -0.08964 0.20616 1.17431 0.81372 0.75457 0.42228 0.89146 0.94783 0.78358 -0.16101 -0.14768 0.21694 1.17431 0.81369 0.75221 0.47010 0.92571 0.91378 0.78570 -0.02704 -0.25391 0.23523 1.17430 0.81370 0.75124 0.45879 0.93968 0.90249 0.78699 -0.12303 -0.13647 0.23508 1.17451 0.81360 0.79154 0.30078 0.92476 0.90147 0.69357 0.37538 0.15879 0.16118 1.17431 0.81380 0.75951 0.38981 0.95257 0.78796 0.85958 -0.17127 -0.00224 0.21083 1.17437 0.81394 0.75628 0.58375 0.92778 0.97180 0.72149 0.09923 0.19052 0.20070 1.17435 0.81394 0.75465 0.56280 0.94342 0.95002 0.73620 0.09525 0.10157 0.21470 1.17435 0.81396 0.75419 0.57825 0.94900 0.94405 0.73437 0.10449 0.16439 0.20993 1.17438 0.81399 0.75773 0.55292 0.94630 0.93193 0.73831 0.14630 0.07623 0.21665 1.17437 0.81411 0.75557 0.52276 0.93682 0.93072 0.75836 0.06195 0.01319 0.23758 1.17441 0.81406 0.75858 0.52696 0.92276 0.95133 0.73673 -0.00442 0.13618 0.23465 1.17439 0.81411 0.75741 0.52252 0.95128 0.91747 0.74833 0.14290 -0.04136 0.23609 0.51184 0.20069 0.50833 0.19344 0.51415 0.20367 0.50640 0.22040 0.51505 0.23589 0.51641 0.24309 0.51711 0.24064 0.5082 -0.7143 -0.1294 0.8862 -85.7052 -102.4878 -99.0926 19.7784 -2.0929 -0.7217 10.0567 -6.7259 -3.3307 19.7784 -2.0929 -0.7217 34.7320 2.2271 -2.3900 -1.5687 -16.4662 7.2465 -2.5119 -3.2963 -4.9278 -3.2656 -2533.5770 -1856.1607 -121.8003 153.7742 -41.4768 196.7294 -12.9684 -3.7250 -2.4330 -788.8335 -528.3201 -334.6344 17.2299 -6.7318 -24.5516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204839 0.000000 6.447228 2.271784 0.000000 6.172128 1.291608 1.290113 0.000000 3.617452 3.677028 2.929815 2.563383 0.000000 3.616848 4.587858 3.141752 3.352871 1.504929 0.000000 2.471833 4.778721 4.338812 3.822517 1.436031 2.372341 0.000000 2.478952 5.891172 4.565008 4.687832 2.376635 1.434001 2.378142 0.000000 1.261549 6.045559 5.193963 4.965167 2.401920 2.393494 1.502811 1.491404 0.000000 4.850256 2.380013 2.389559 1.483754 1.418776 2.718599 2.416197 3.786004 3.712729 0.000000 3.084942 4.988469 5.120750 4.314542 2.503718 3.724007 1.398472 3.740249 2.588970 2.836120 0.000000 4.875085 4.775193 2.875282 3.567630 2.679345 1.410573 3.765970 2.445323 3.716236 3.511336 5.083479 0.000000 3.129647 7.066031 5.499505 5.839018 3.723468 2.488190 3.750614 1.402109 2.596206 5.103386 5.074465 2.864981 0.000000 5.194877 2.724001 3.603301 2.450933 2.476951 3.954749 2.778185 4.768564 4.272142 1.425043 2.436987 4.902130 6.155608 0.000000 4.488468 4.120553 4.816212 3.766239 2.883270 4.351892 2.422098 4.761535 3.851694 2.463068 1.417833 5.551802 6.153854 1.404188 0.000000 5.220829 6.162105 4.190482 4.976375 3.908385 2.438961 4.741998 2.783593 4.262743 4.895108 6.127278 1.420944 2.447940 6.257347 6.782433 0.000000 4.526925 7.176726 5.339041 5.952927 4.324435 2.848753 4.751137 2.420714 3.847738 5.556373 6.137884 2.477122 1.416628 6.794826 7.047730 1.414127 0.000000 2.858598 6.058618 6.194068 5.409309 3.479422 4.521195 2.158606 4.226775 2.838273 3.930316 1.094775 5.922157 5.433983 3.442409 2.202258 6.832377 6.643229 0.000000 5.791002 4.124088 2.069687 3.010577 3.014288 2.182419 4.326260 3.445604 4.575841 3.406825 5.517521 1.089041 3.953575 4.830243 5.722786 2.179480 3.456108 6.463213 0.000000 2.934004 8.026101 6.548053 6.813388 4.537365 3.471980 4.259424 2.166342 2.865959 5.950624 5.454243 3.959552 1.094891 6.872038 6.674903 3.452501 2.199906 5.604500 5.048227 0.000000 6.282710 2.327962 3.832216 2.585904 3.446662 4.862701 3.870778 5.793939 5.362346 2.163081 3.437863 5.645810 7.164001 1.093043 2.180340 7.044810 7.708021 4.365197 5.392764 7.922165 0.000000 5.226470 4.743996 5.742759 4.617614 3.977008 5.443334 3.421507 5.792415 4.766411 3.450657 2.189291 6.642965 7.171213 2.166884 1.093872 7.875459 8.114183 2.555988 6.783923 7.624884 2.513251 0.000000 6.309678 6.598422 4.531972 5.489605 4.829726 3.425848 5.776613 3.879090 5.357023 5.658713 7.146752 2.171738 3.438039 7.063182 7.710584 1.095501 2.173402 7.891880 2.491588 4.359132 7.760771 8.803484 0.000000 5.273993 8.211453 6.314618 6.998210 5.417577 3.943550 5.786228 3.419312 4.765897 6.648367 7.158756 3.463244 2.184014 7.888974 8.116342 2.178883 1.094951 7.596719 4.350624 2.545453 8.801562 9.174552 2.500548 0.000000 0.7053798 0.4420019 0.2734617 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6212 LenP2D= 21400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.27D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -778.577159855371 -777.973999010202 0.603160845169 -776.603345500984 1.370653509218 -778.748170403498 -2.144824902514 -778.894857486682 -0.146687083184 -778.910492540440 -0.015635053758 -778.925928155321 -0.015435614881 -778.931956485682 -0.006028330361 -778.932591140996 -0.000634655314 -778.932640437055 -0.000049296060 -778.932656083731 -0.000015646675 -778.932670334816 -0.000014251086 -778.932677648120 -0.000007313304 -778.932679683363 -0.000002035243 -778.932640591591 0.000039091772 -778.932640732621 -0.000000141030 -778.932640690183 0.000000042437 -778.932640776649 -0.000000086466 -778.932640832281 -0.000000055631 -778.932640833446 -0.000000001165 -778.932640833552 -0.000000000106 -778.932640833571 -0.000000000019 -778.932640833602 -0.000000000032 -778.932640834 23 7.764218319410e+02 -4.026587540007e+03 1.366817395870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99949125e-01 -2.81039673e-01 -5.09150687e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.037197837 -0.079355405 0.000881676 -0.083251838 0.023176548 -0.043824063 0.058642445 0.059818472 0.046860962 0.015349009 -0.069504246 -0.003098005 0.012115851 -0.002725799 0.001619067 -0.000538863 -0.016585093 0.000869731 0.005779769 0.010119580 -0.000093071 -0.016167548 -0.001852983 0.000505640 -0.034123499 0.076545321 -0.001366700 -0.010929813 -0.013743059 -0.000135269 -0.006230399 -0.012559377 0.000146646 0.000483705 0.022246407 -0.001309324 0.015185769 -0.000024540 -0.000206208 -0.009752651 0.018063834 -0.000730325 -0.002883140 -0.015536318 0.000041735 -0.006669511 0.013367272 -0.000953889 0.015815353 -0.008513474 -0.000003640 0.001434517 -0.000631447 -0.000067970 0.003031565 -0.002910560 0.000701891 0.001071386 -0.002604260 -0.000019406 0.002518196 -0.000143298 -0.000011085 -0.002574437 -0.000389829 0.000183604 0.001241695 0.002182743 -0.000047622 0.003254603 0.001559511 0.000055625 0.083251838 0.024074711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -778.953483243085 -778.953568393803 -0.000085150719 -778.953568078276 0.000000315527 -778.953567836567 0.000000241709 -778.953568452213 -0.000000615646 -778.953569475356 -0.000001023143 -778.953569534940 -0.000000059584 -778.953569534986 -0.000000000047 -778.953569535091 -0.000000000104 -778.953569535067 0.000000000024 -778.953569535 10 7.753619805709e+02 -3.993147702070e+03 1.350837142367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.91922 0.91132 0.78489 -0.02208 -0.26118 0.23920 1.17432 0.81374 0.75038 0.47176 0.93380 0.89946 0.78679 -0.12915 -0.14334 0.23815 1.17458 0.81363 0.78947 0.33847 0.91765 0.88697 0.68137 0.38453 0.14540 0.17665 1.17437 0.81383 0.75967 0.41496 0.94006 0.77971 0.85474 -0.17792 -0.03260 0.21726 1.17440 0.81396 0.75752 0.59003 0.92230 0.96865 0.71423 0.10548 0.18375 0.20047 1.17439 0.81396 0.75651 0.57224 0.93878 0.94344 0.72814 0.08579 0.12338 0.21774 1.17439 0.81398 0.75502 0.58490 0.93666 0.94442 0.72872 0.10589 0.15980 0.21042 1.17440 0.81400 0.75888 0.56462 0.95059 0.92532 0.73023 0.14533 0.07685 0.21548 1.17440 0.81412 0.75554 0.53790 0.93431 0.92416 0.75223 0.05499 0.02252 0.23894 1.17444 0.81408 0.75871 0.53901 0.91599 0.94533 0.73109 -0.01001 0.12730 0.23786 1.17442 0.81413 0.75761 0.53642 0.94603 0.91145 0.74215 0.13946 -0.03785 0.23826 0.51020 0.19725 0.50925 0.17871 0.51161 0.20390 0.50597 0.21060 0.51305 0.23685 0.51433 0.24771 0.51435 0.24362 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 O O O N C C C C C C C C C C C C C H H H H H H H -0.150220 -0.194465 -0.210690 0.015623 0.183754 0.319344 0.202797 0.204089 -0.308712 0.255923 -0.430797 -0.354367 -0.414190 -0.355703 -0.209112 -0.233806 -0.222067 0.292552 0.312038 0.284489 0.283436 0.250097 0.237956 0.242030 0.00000 3.50208049e-01 -3.36990444e-01 -4.92721378e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8901 -0.8565 -0.1252 1.2417 -86.3174 -103.7415 -99.0761 22.0232 -1.5758 -0.5564 10.0609 -7.3631 -2.6978 22.0232 -1.5758 -0.5564 50.6940 -0.3461 -2.2463 2.1164 -20.7603 4.6744 -2.7241 -2.3973 -4.0366 -2.3225 -2683.1375 -1889.5638 -113.9979 190.0258 -37.8063 215.4022 -10.6334 -5.3315 -2.2276 -819.9876 -549.9677 -335.9302 12.4454 -5.2334 -26.4296 0 -778.9535695 7.819E-9 4.247E-5 7.4800357,-5.4742941,-2.0057417,16.3736817,-1.1715387,-0.4137054 C01 [X(C13H7N1O3)] 0.350208 -0.3369904 -0.0492721 @ 0.000043000 -0.000065318 -0.000007760 -0.000031149 -0.000042566 -0.000003517 -0.000006234 -0.000016121 -0.000000394 -0.000007963 0.000118319 0.000011529 0.000009694 0.000070116 -0.000036828 0.000015922 -0.000016047 0.000021934 0.000004006 0.000001789 -0.000004023 -0.000031215 0.000006800 -0.000001554 -0.000019940 0.000103256 0.000008021 0.000020474 -0.000255647 0.000003986 -0.000021460 -0.000004188 0.000009551 -0.000001955 0.000005364 0.000014270 0.000013217 0.000014787 -0.000004146 -0.000003439 0.000109374 -0.000005930 0.000048968 -0.000052773 -0.000000334 -0.000016130 -0.000004705 -0.000004181 -0.000007997 0.000008633 0.000006209 0.000016469 -0.000001424 -0.000013473 -0.000009427 0.000002841 -0.000000531 0.000000368 0.000016399 0.000000671 -0.000001533 -0.000016019 -0.000001346 0.000010506 -0.000012763 -0.000003211 -0.000015971 0.000013003 0.000005723 -0.000008211 0.000016889 0.000005331 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000272398 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18005.inp" -scrdir="/scratch/" chk=000272398-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000215 0.000047 0.032472 0.005759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.9950253118 184 436 184 58 58 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 24 24 24 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204840 0.000000 6.447228 2.271785 0.000000 6.172129 1.291608 1.290113 0.000000 3.617453 3.677028 2.929816 2.563383 0.000000 3.616849 4.587858 3.141751 3.352871 1.504929 0.000000 2.471834 4.778721 4.338812 3.822517 1.436030 2.372340 0.000000 2.478953 5.891172 4.565008 4.687832 2.376634 1.434001 2.378142 0.000000 1.261550 6.045559 5.193963 4.965167 2.401920 2.393494 1.502811 1.491404 0.000000 4.850256 2.380013 2.389560 1.483755 1.418776 2.718599 2.416196 3.786004 3.712728 0.000000 3.084942 4.988469 5.120750 4.314542 2.503717 3.724007 1.398472 3.740249 2.588970 2.836120 0.000000 4.875085 4.775194 2.875281 3.567630 2.679345 1.410573 3.765969 2.445322 3.716236 3.511335 5.083478 0.000000 3.129647 7.066031 5.499504 5.839018 3.723467 2.488189 3.750614 1.402108 2.596205 5.103385 5.074465 2.864981 0.000000 5.194877 2.724000 3.603302 2.450934 2.476951 3.954749 2.778185 4.768564 4.272142 1.425043 2.436987 4.902130 6.155607 0.000000 4.488468 4.120553 4.816213 3.766240 2.883270 4.351892 2.422098 4.761535 3.851694 2.463068 1.417833 5.551802 6.153853 1.404189 0.000000 5.220830 6.162106 4.190482 4.976374 3.908385 2.438961 4.741999 2.783593 4.262743 4.895108 6.127278 1.420944 2.447940 6.257347 6.782433 0.000000 4.526924 7.176726 5.339041 5.952926 4.324435 2.848753 4.751136 2.420713 3.847737 5.556372 6.137883 2.477121 1.416628 6.794825 7.047729 1.414127 0.000000 2.858598 6.058617 6.194067 5.409308 3.479422 4.521195 2.158606 4.226775 2.838273 3.930315 1.094774 5.922157 5.433982 3.442408 2.202257 6.832377 6.643228 0.000000 5.791003 4.124089 2.069687 3.010577 3.014289 2.182419 4.326261 3.445603 4.575841 3.406825 5.517521 1.089042 3.953575 4.830244 5.722787 2.179480 3.456108 6.463213 0.000000 2.934004 8.026101 6.548052 6.813387 4.537364 3.471980 4.259424 2.166341 2.865959 5.950623 5.454242 3.959551 1.094891 6.872037 6.674902 3.452501 2.199905 5.604500 5.048227 0.000000 6.282710 2.327961 3.832216 2.585904 3.446662 4.862701 3.870778 5.793939 5.362346 2.163081 3.437864 5.645810 7.164000 1.093043 2.180341 7.044810 7.708020 4.365197 5.392764 7.922165 0.000000 5.226470 4.743995 5.742759 4.617614 3.977007 5.443333 3.421507 5.792414 4.766411 3.450656 2.189291 6.642964 7.171212 2.166884 1.093872 7.875459 8.114182 2.555988 6.783923 7.624884 2.513251 0.000000 6.309678 6.598423 4.531971 5.489604 4.829725 3.425847 5.776612 3.879089 5.357022 5.658712 7.146752 2.171738 3.438039 7.063182 7.710584 1.095501 2.173402 7.891879 2.491587 4.359131 7.760770 8.803483 0.000000 5.273993 8.211453 6.314618 6.998210 5.417577 3.943550 5.786227 3.419312 4.765896 6.648367 7.158756 3.463244 2.184014 7.888974 8.116341 2.178883 1.094952 7.596718 4.350623 2.545453 8.801561 9.174551 2.500548 0.000000 C13H7NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,15,12,13,11,14,6,8,7,10,5,9,4,1,2,3/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:24O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2s3;;s5;s5;s6;s1s7s8;s4s5;s7;s6;s8;s10;s11s14;s12;s13s16;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7053798 0.4420020 0.2734617 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= 6786 NPrTT= 35889 LenC2= 6212 LenP2D= 21400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.27D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -778.582997399422 -777.864807600132 0.718189799290 -776.828141301498 1.036666298634 -778.734665207896 -1.906523906398 -778.898343892499 -0.163678684602 -778.849106901104 0.049236991395 -778.887570774569 -0.038463873465 -778.951782680833 -0.064211906264 -778.953377340442 -0.001594659609 -778.953739159128 -0.000361818686 -778.953778990892 -0.000039831763 -778.953789612059 -0.000010621168 -778.953793117516 -0.000003505457 -778.953658580230 0.000134537286 -778.953658302452 0.000000277778 -778.953658767245 -0.000000464793 -778.953658693608 0.000000073637 -778.953658879814 -0.000000186206 -778.953658885563 -0.000000005749 -778.953658886001 -0.000000000438 -778.953658885995 0.000000000007 -778.953658886014 -0.000000000020 -778.953658886 22 7.753614917508e+02 -3.993146847735e+03 1.350836671786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.74D-15 1.33D-09 XBig12= 9.24D+02 1.74D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 5.95D+02 8.19D+00. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 1.36D+00 1.02D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 1.36D-03 3.61D-03. 66 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 4.35D-07 6.65D-05. 15 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 5.33D-11 1.18D-06. 3 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 1.53D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.534 17.350 199.234 -2.940 0.018 59.529 564.453 28.023 497.940 -27.103 -7.403 99.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1297.400S 2018-03-14T16:38:37.000+01:00 -18.81227 -18.81191 -18.78061 -14.22395 -10.00915 -9.99566 -9.97432 -9.95365 -9.95242 -9.94948 -9.94713 -9.94654 -9.93682 -9.93646 -9.93557 -9.93495 -9.93013 -1.12289 -0.97146 -0.96621 -0.84750 -0.81040 -0.76639 -0.75206 -0.70910 -0.69095 -0.65766 -0.63333 -0.59578 -0.56757 -0.54147 -0.52771 -0.49192 -0.48721 -0.47968 -0.47347 -0.46050 -0.44469 -0.42850 -0.41827 -0.41256 -0.40883 -0.40152 -0.38684 -0.36015 -0.35950 -0.35503 -0.34488 -0.34170 -0.32699 -0.29320 -0.28008 -0.27401 -0.26852 -0.25489 -0.24737 -0.23602 -0.22675 -0.15117 -0.14051 -0.08538 -0.05846 -0.03624 -0.00842 0.04436 0.08038 0.08240 0.09435 0.10165 0.10621 0.10892 0.11586 0.12689 0.12896 0.15396 0.15983 0.16871 0.17281 0.18158 0.19890 0.20306 0.21314 0.22808 0.23150 0.24397 0.24947 0.25185 0.25889 0.27196 0.27556 0.28015 0.29099 0.30042 0.31266 0.31671 0.32340 0.33209 0.34262 0.34813 0.35030 0.35354 0.35686 0.36028 0.36691 0.36988 0.38295 0.38606 0.40931 0.41451 0.41759 0.43324 0.43641 0.44421 0.44803 0.47594 0.48836 0.50033 0.51769 0.52525 0.52931 0.53701 0.55485 0.55986 0.57089 0.57682 0.59381 0.60391 0.63043 0.63827 0.64719 0.65121 0.69620 0.71480 0.74229 0.76154 0.76929 0.77170 0.80099 0.81279 0.82127 0.83519 0.89317 0.90320 0.92048 0.93601 0.95227 0.96574 0.97298 0.99203 1.01131 1.04217 1.07123 1.12054 1.13440 1.14446 1.17705 1.17865 1.20087 1.22711 1.25885 1.33940 1.36004 1.41988 1.44033 1.55901 1.68087 1.74063 22.20574 22.42319 22.49279 22.54206 22.56554 22.57902 22.59448 22.65350 22.66359 22.68730 22.70894 22.75723 22.76985 31.32579 41.44057 41.52844 41.54287 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 O O O N C C C C C C C C C C C C C H H H H H H H -0.150239 -0.194460 -0.210680 0.015647 0.183339 0.319551 0.202656 0.203866 -0.308618 0.256118 -0.430754 -0.354312 -0.414145 -0.355664 -0.209102 -0.233808 -0.222032 0.292556 0.312050 0.284502 0.283435 0.250111 0.237965 0.242020 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 O O O N C C C C C C C C C C C C C -0.150239 -0.194460 -0.210680 0.015647 0.183339 0.319551 0.202656 0.203866 -0.308618 0.256118 -0.138198 -0.042263 -0.129643 -0.072229 0.041010 0.004157 0.019988 0.00000 -3.67855408e-01 3.17520471e-01 -4.99813577e-02 2.42533859e+02 1.73504854e+01 1.99233742e+02 -2.93972986e+00 1.80870073e-02 5.95288359e+01 -0.0006 0.0006 0.0008 9.4174 12.2553 15.5030 39.7750 58.6151 110.5362 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 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 39.7461 58.6073 110.5361 151.5173 183.5835 189.1880 237.9456 275.7602 277.8241 354.2805 379.8253 410.3478 444.4336 452.0593 488.7094 539.8949 558.7113 585.2685 624.9682 656.8573 665.3319 709.7939 721.6079 749.5128 762.5769 783.4107 803.1293 834.5274 855.1554 915.7860 936.5014 962.6516 982.9474 990.8868 1002.1530 1008.0644 1033.0639 1076.3440 1088.0368 1133.4981 1169.1775 1175.6260 1192.2188 1203.8634 1214.3669 1247.5854 1294.5268 1369.2775 1377.8103 1400.2137 1432.6000 1447.2212 1455.0084 1473.5339 1572.3894 1586.5799 1604.1632 1617.0959 1637.5525 3139.1779 3151.7451 3152.1543 3167.9900 3168.7629 3187.7670 3212.4672 13.7062 7.3200 4.4497 6.8528 6.0096 7.2085 6.4357 6.5540 7.0279 7.7200 7.5056 3.7309 4.0933 5.9104 6.2734 7.6704 3.2464 6.6696 7.5728 6.4761 6.4781 5.1952 8.9288 1.7762 6.4919 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