Gaussian 09 GINC-KIMIK2028 CBGUSER 000289908 EM64L-G09RevD.01 13-Apr-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 174.13449999999995 0 1 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4247.inp" -scrdir="/scratch/" chk=000289908.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 000289908 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 2 3 6 4 5 15 16 17 18 19 20 21 8 22 9 10 11 9 23 24 12 25 13 26 14 27 14 28 29 1.2427 1.5293 1.3303 1.5262 1.5262 1.1213 1.0961 1.103 1.0967 1.0967 1.096 1.1031 1.4572 1.0903 1.4695 1.4055 1.4074 1.3434 1.0979 1.0919 1.3972 1.0889 1.3959 1.0879 1.398 1.0888 1.3992 1.0886 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 2 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 2 2 8 9 9 10 6 6 9 7 7 8 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 6 6 4 5 15 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 10 11 11 9 23 23 8 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 116.434 124.7161 118.8499 108.1286 108.111 108.4972 112.5065 109.7465 109.7464 111.2633 111.1128 112.1801 107.2916 107.769 106.9793 112.1793 111.2689 111.115 107.7738 106.9617 107.297 121.6073 120.4187 117.974 121.4249 119.2846 119.2878 122.5326 115.3624 122.1038 123.5667 114.9343 121.4961 120.1912 119.9531 119.8546 120.2045 119.9116 119.8821 120.286 119.7567 119.9573 120.2589 119.8525 119.8886 119.77 120.1392 120.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 1 1 3 3 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 2 2 22 22 10 10 11 11 9 9 11 11 9 9 10 10 6 6 23 23 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 4 5 15 8 22 8 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 23 9 23 8 24 8 24 12 25 12 25 13 26 13 26 7 24 7 24 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 61.0206 -61.0428 179.9939 -118.9223 119.0143 0.051 0.2105 -179.8183 -179.8516 0.1195 -175.1408 -55.6584 64.0426 -55.8187 63.6638 -176.6353 66.6812 -173.8364 -54.1355 -64.0253 175.1486 55.6542 176.6423 55.8162 -63.6782 54.1424 -66.6837 173.8219 -178.7692 1.6273 1.259 -178.3446 -35.548 145.0601 145.0583 -34.3337 -179.7089 -0.0881 -0.3152 179.3056 179.9064 -0.5836 0.4996 -179.9905 -179.8971 -0.5438 -0.32 179.0333 -0.0083 179.9995 -179.6295 0.3783 -0.3613 179.6505 -179.8714 0.1404 0.1511 -179.8895 -179.8568 0.1026 0.0339 -179.9255 -179.9779 0.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5753 LenP2D= 19052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00363 0.00420 0.00432 0.01327 0.01744 0.01824 0.01949 0.02029 0.02050 0.02066 0.02094 0.02106 0.02111 0.02117 0.02124 0.02127 0.02528 0.02741 0.02766 0.04120 0.04646 0.05604 0.05608 0.05779 0.05787 0.05984 0.14948 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16007 0.16047 0.16078 0.16296 0.16681 0.17284 0.21327 0.21979 0.22000 0.22023 0.22052 0.22910 0.24099 0.25012 0.25716 0.28674 0.29864 0.29914 0.31524 0.33358 0.33366 0.33990 0.34053 0.34096 0.34123 0.34193 0.34643 0.34725 0.34948 0.34967 0.35000 0.35057 0.35126 0.35601 0.37248 0.41384 0.41616 0.44991 0.45524 0.45920 0.47837 0.56620 0.59934 0.60970 RFO step: Lambda=-7.46736921D-07. 1 2 3 0.00188514 0.00000454 0.00000000 0.00000222 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.51522 2.87436 2.55580 2.91207 2.91242 2.09107 2.08653 2.08454 2.08684 2.08684 2.08663 2.08450 2.70810 2.06685 2.76946 2.69960 2.69726 2.60884 2.07175 2.08099 2.65988 2.06995 2.66389 2.07391 2.67864 2.07098 2.67289 2.07074 2.07024 2.02071 2.16075 2.10171 1.89715 1.89720 1.85983 1.96157 1.92265 1.92226 1.91720 1.91060 1.94482 1.90231 1.89458 1.89369 1.94474 1.91734 1.91120 1.89433 1.89369 1.90188 2.12805 2.03374 2.12139 2.15066 2.07495 2.05758 2.14963 2.01140 2.12216 2.21094 2.01468 2.05757 2.10839 2.09248 2.08232 2.11628 2.07696 2.08994 2.10386 2.08858 2.09074 2.09601 2.09202 2.09515 2.08423 2.09856 2.10040 1.07064 -1.06954 -3.14082 -2.07546 2.06754 -0.00374 -0.00221 3.13881 -3.13892 0.00211 -3.10938 -1.02119 1.07357 -1.00858 1.07961 -3.10881 1.14205 -3.05294 -0.95818 -1.06711 3.11611 1.02799 3.11531 1.01534 -1.07278 0.96446 -1.13551 3.05955 -3.14096 0.00038 0.00122 -3.14062 0.00079 -3.14137 -3.14030 0.00073 -3.14043 0.00164 0.00067 -3.14045 3.14059 -0.00075 -0.00053 3.14131 3.14136 0.00035 0.00003 -3.14098 -0.00027 3.14143 3.14085 -0.00063 -0.00002 -3.14139 3.14132 -0.00004 -0.00029 3.14142 3.14120 -0.00028 0.00043 -3.14128 -3.14138 0.00009 -0.00025 0.00027 0.00021 0.00006 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00013 0.00000 -0.00005 0.00007 -0.00001 0.00018 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00004 0.00002 0.00003 0.00004 -0.00002 -0.00007 0.00009 0.00003 -0.00003 0.00000 0.00004 0.00003 -0.00007 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00008 -0.00008 -0.00007 0.00004 0.00004 0.00004 0.00007 0.00009 -0.00006 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00031 -0.00010 -0.00002 -0.00010 0.00006 -0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00014 0.00000 0.00002 -0.00007 0.00004 -0.00012 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00005 0.00010 0.00008 0.00004 0.00028 -0.00011 -0.00009 -0.00017 0.00008 0.00011 -0.00002 -0.00007 -0.00002 -0.00008 -0.00002 0.00002 0.00006 0.00002 -0.00007 0.00000 0.00002 0.00016 -0.00018 -0.00008 0.00010 -0.00002 -0.00005 -0.00007 0.00012 -0.00009 0.00004 0.00005 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00005 -0.00363 -0.00356 -0.00354 -0.00102 -0.00095 -0.00093 0.00117 0.00154 -0.00166 -0.00129 0.00002 0.00006 0.00001 0.00006 0.00009 0.00004 -0.00031 -0.00027 -0.00032 -0.00004 -0.00006 -0.00010 -0.00009 -0.00011 -0.00016 0.00023 0.00021 0.00016 -0.00020 0.00057 -0.00059 0.00018 -0.00034 0.00022 -0.00011 0.00046 0.00035 0.00045 0.00011 0.00022 -0.00036 -0.00026 -0.00014 -0.00004 0.00094 0.00037 0.00012 -0.00045 -0.00003 -0.00004 -0.00014 -0.00014 0.00008 0.00010 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00006 -0.00001 -0.00007 -0.00072 0.00109 0.00035 0.00014 0.00008 -0.00019 0.00007 -0.00003 0.00001 0.00001 0.00006 -0.00004 -0.00034 -0.00002 -0.00001 0.00016 -0.00010 0.00031 -0.00009 -0.00002 0.00002 -0.00002 0.00005 0.00005 0.00006 0.00000 0.00000 0.00002 0.00005 0.00020 0.00027 -0.00047 -0.00030 -0.00019 -0.00068 0.00028 0.00040 0.00041 -0.00009 -0.00022 0.00005 0.00000 0.00000 0.00026 0.00004 -0.00018 -0.00016 0.00001 0.00017 0.00013 -0.00009 -0.00037 0.00045 0.00017 -0.00024 0.00008 0.00016 0.00022 -0.00038 0.00022 -0.00014 -0.00007 -0.00005 0.00015 -0.00010 -0.00003 0.00005 -0.00002 -0.00004 -0.00007 0.00011 -0.00001 0.00005 -0.00004 0.00006 0.00009 -0.00015 -0.00159 -0.00163 -0.00165 -0.00035 -0.00040 -0.00042 0.00113 0.00125 -0.00020 -0.00009 0.00040 0.00022 0.00043 0.00014 -0.00004 0.00017 0.00117 0.00098 0.00119 0.00013 0.00021 0.00026 0.00045 0.00053 0.00058 -0.00056 -0.00048 -0.00043 0.00133 -0.00008 0.00121 -0.00020 0.00290 0.00180 0.00234 0.00124 -0.00059 -0.00062 -0.00003 -0.00006 0.00058 0.00056 0.00005 0.00002 -0.00130 -0.00018 0.00020 0.00132 0.00000 0.00012 0.00003 0.00015 -0.00002 -0.00015 0.00000 -0.00013 0.00002 -0.00009 -0.00010 -0.00022 -0.00001 0.00011 0.00012 0.00024 -0.00060 0.00078 0.00024 0.00012 -0.00002 -0.00013 0.00004 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00019 -0.00002 0.00001 0.00009 -0.00006 0.00019 -0.00005 -0.00001 0.00002 -0.00001 0.00004 0.00003 0.00004 0.00000 0.00001 0.00002 0.00004 0.00015 0.00022 -0.00036 -0.00022 -0.00014 -0.00040 0.00016 0.00031 0.00025 -0.00001 -0.00011 0.00003 -0.00006 -0.00002 0.00017 0.00001 -0.00016 -0.00009 0.00003 0.00010 0.00012 -0.00007 -0.00021 0.00028 0.00009 -0.00014 0.00005 0.00011 0.00015 -0.00026 0.00012 -0.00010 -0.00002 -0.00004 0.00009 -0.00006 -0.00002 0.00004 -0.00001 -0.00003 -0.00005 0.00007 -0.00001 0.00004 -0.00003 0.00004 0.00006 -0.00010 -0.00522 -0.00519 -0.00519 -0.00137 -0.00135 -0.00135 0.00230 0.00279 -0.00187 -0.00138 0.00043 0.00027 0.00044 0.00020 0.00005 0.00021 0.00086 0.00071 0.00087 0.00009 0.00015 0.00016 0.00036 0.00043 0.00043 -0.00033 -0.00027 -0.00027 0.00113 0.00049 0.00061 -0.00002 0.00256 0.00203 0.00223 0.00169 -0.00025 -0.00017 0.00008 0.00016 0.00022 0.00029 -0.00010 -0.00002 -0.00036 0.00019 0.00032 0.00087 -0.00003 0.00009 -0.00011 0.00001 0.00006 -0.00006 -0.00002 -0.00013 0.00000 -0.00006 -0.00012 -0.00018 -0.00001 0.00005 0.00011 0.00016 2.51462 2.87514 2.55604 2.91219 2.91240 2.09095 2.08657 2.08455 2.08685 2.08684 2.08668 2.08446 2.70790 2.06683 2.76947 2.69970 2.69720 2.60903 2.07170 2.08098 2.65990 2.06994 2.66393 2.07394 2.67868 2.07098 2.67290 2.07076 2.07027 2.02086 2.16097 2.10135 1.89693 1.89706 1.85943 1.96173 1.92296 1.92251 1.91719 1.91049 1.94485 1.90225 1.89456 1.89387 1.94476 1.91718 1.91110 1.89436 1.89379 1.90201 2.12798 2.03354 2.12167 2.15075 2.07480 2.05763 2.14973 2.01155 2.12190 2.21106 2.01458 2.05754 2.10836 2.09257 2.08226 2.11626 2.07700 2.08993 2.10384 2.08853 2.09082 2.09601 2.09206 2.09512 2.08427 2.09862 2.10029 1.06543 -1.07473 3.13717 -2.07683 2.06619 -0.00509 0.00009 -3.14158 -3.14079 0.00073 -3.10896 -1.02091 1.07401 -1.00838 1.07966 -3.10860 1.14291 -3.05223 -0.95731 -1.06702 3.11627 1.02815 3.11566 1.01577 -1.07235 0.96412 -1.13578 3.05929 -3.13984 0.00087 0.00184 -3.14064 0.00336 -3.13934 -3.13807 0.00242 -3.14067 0.00147 0.00075 -3.14029 3.14081 -0.00046 -0.00062 3.14130 3.14100 0.00054 0.00035 -3.14011 -0.00030 3.14151 3.14074 -0.00062 0.00004 -3.14144 3.14131 -0.00018 -0.00029 3.14136 3.14107 -0.00046 0.00042 -3.14123 -3.14128 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000048 0.009385 0.001886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369677e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 2 3 6 4 5 15 16 17 18 19 20 21 8 22 9 10 11 9 23 24 12 25 13 26 14 27 14 28 29 1.331 1.521 1.3525 1.541 1.5412 1.1065 1.1041 1.1031 1.1043 1.1043 1.1042 1.1031 1.4331 1.0937 1.4655 1.4286 1.4273 1.3805 1.0963 1.1012 1.4075 1.0954 1.4097 1.0975 1.4175 1.0959 1.4144 1.0958 1.0955 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 1 1 3 2 2 2 4 4 5 3 3 3 16 16 17 3 3 3 19 19 20 2 2 8 9 9 10 6 6 9 7 7 8 7 7 12 7 7 13 10 10 14 11 11 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 3 6 6 4 5 15 5 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 22 22 10 11 11 9 23 23 8 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 115.7781 123.802 120.4193 108.699 108.7015 106.5605 112.3896 110.1598 110.1374 109.8473 109.4696 111.4301 108.9945 108.5514 108.5007 111.4256 109.8557 109.5036 108.5371 108.5005 108.9698 121.9284 116.5249 121.5467 123.2237 118.8856 117.8907 123.1645 115.2447 121.5908 126.6773 115.4328 117.8899 120.8021 119.89 119.3079 121.2542 119.001 119.7448 120.5426 119.6666 119.7908 120.0926 119.8641 120.0433 119.4178 120.2384 120.3438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 1 1 3 3 2 2 2 5 5 5 15 15 15 2 2 2 4 4 4 15 15 15 2 2 22 22 10 10 11 11 9 9 11 11 9 9 10 10 6 6 23 23 7 7 25 25 7 7 26 26 10 10 27 27 11 11 28 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 15 4 5 15 8 22 8 22 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 23 9 23 8 24 8 24 12 25 12 25 13 26 13 26 7 24 7 24 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 61.3434 -61.2801 180.0441 -118.9151 118.4615 -0.2143 -0.1268 -180.1593 -179.8467 0.1208 -178.1545 -58.5096 61.5113 -57.7876 61.8573 -178.1218 65.4344 -174.9207 -54.8998 -61.1407 178.5402 58.8995 178.4938 58.1747 -61.466 55.2593 -65.0598 175.2995 -179.964 0.0216 0.0702 -179.9443 0.0455 -179.9871 -179.9258 0.0416 -179.9333 0.0938 0.0383 -179.9346 179.9426 -0.0431 -0.0303 179.984 179.9865 0.0198 0.0018 -179.9649 -0.0154 179.9906 179.9577 -0.0363 -0.0009 -179.9881 179.9847 -0.0025 -0.0167 179.9899 179.9773 -0.0162 0.0247 -179.9818 -179.9881 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.242741 0.000000 2.361194 1.529294 0.000000 2.884151 2.473944 1.526179 0.000000 2.883991 2.473668 1.526178 2.538038 0.000000 2.279714 1.330286 2.464076 3.478160 3.478587 0.000000 5.154144 4.913442 6.278628 7.119321 7.125481 3.828608 0.000000 2.810370 2.434176 3.831341 4.711053 4.709530 1.457249 2.479321 0.000000 4.151863 3.661795 4.919695 5.824582 5.834289 2.456405 1.469459 1.343409 0.000000 5.257318 5.310079 6.776445 7.410617 7.642537 4.458841 1.405535 3.029885 2.507695 0.000000 6.384547 6.053759 7.335840 8.299938 8.094639 4.887552 1.407448 3.664264 2.482644 2.427326 0.000000 6.532639 6.671158 8.153820 8.775803 8.967819 5.841285 2.429571 4.398933 3.784318 1.397192 2.796763 0.000000 7.465246 7.273612 8.621332 9.535162 9.352801 6.172387 2.430261 4.854997 3.767045 2.797370 1.395883 2.419647 0.000000 7.533128 7.542941 8.985326 9.750000 9.746914 6.577893 2.809056 5.155199 4.278336 2.424176 2.423789 1.397987 1.399228 0.000000 3.268134 2.164258 1.121266 2.177793 2.177792 2.528962 6.282003 3.986180 4.838325 6.966667 7.213026 8.356591 8.561079 9.070144 0.000000 3.878464 3.445548 2.178046 1.096069 2.775337 4.415296 8.135909 5.725552 6.798111 8.482640 9.272747 9.854712 10.539154 10.804082 2.570055 0.000000 2.590146 2.690846 2.181440 1.103040 2.836908 3.876914 7.296923 4.901370 6.127275 7.401401 8.554990 8.714002 9.708588 9.783148 3.103641 1.771097 0.000000 3.281175 2.772858 2.189883 1.096660 3.500059 3.467843 6.857917 4.604070 5.588350 7.113149 8.059344 8.472071 9.277540 9.463694 2.503412 1.771354 1.768012 0.000000 3.280851 2.772378 2.189896 3.500083 1.096690 3.468523 6.868797 4.601319 5.605620 7.522165 7.692807 8.810084 8.953423 9.458145 2.503456 3.779934 3.852529 4.352890 0.000000 3.878330 3.445366 2.178097 2.775396 1.096046 4.415668 8.141367 5.724305 6.806534 8.687849 9.087754 10.027661 10.372934 10.801277 2.570139 2.561552 3.167232 3.779948 1.771413 0.000000 2.589868 2.690506 2.181489 2.837069 1.103069 3.877220 7.303137 4.899679 6.136919 7.647272 8.343591 8.918754 9.518422 9.779708 3.103675 3.167425 2.691755 3.852665 1.767858 1.771163 0.000000 3.249107 2.104054 2.650468 3.719079 3.721415 1.090271 4.165019 2.191525 2.696565 5.022218 5.026889 6.386457 6.389064 6.973816 2.227000 4.495603 4.375036 3.614911 3.619008 4.497606 4.377065 0.000000 2.481209 2.628662 4.152856 4.896140 4.878341 2.167830 2.755138 1.097873 2.139568 2.831236 4.031603 4.120521 5.017405 5.057576 4.569792 5.957002 4.837496 4.876108 4.845318 5.942245 4.818237 3.125599 0.000000 4.778920 4.037015 5.048480 6.001424 6.017398 2.713904 2.168936 2.128278 1.091864 3.384532 2.708318 4.551678 4.075310 4.830660 4.720569 6.882002 6.482489 5.706554 5.735279 6.896105 6.498046 2.494710 3.114426 0.000000 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10.786772 7.653797 3.896557 6.222588 5.365819 3.409528 3.408707 2.159568 2.160170 1.087501 10.152557 11.854502 10.788200 10.500824 10.490486 11.849169 10.781857 8.061249 6.064401 5.898073 4.306188 4.305059 2.487743 2.486951 0.000000 2.4052672 0.2204471 0.2122301 -9.90537 -9.90377 -9.90115 -9.90071 -9.89991 -9.89982 -9.89880 -9.89081 -9.89067 -1.05191 -0.79443 -0.78456 -0.74278 -0.71603 -0.67708 -0.66500 -0.63147 -0.59628 -0.55526 -0.54560 -0.50967 -0.49475 -0.47967 -0.45615 -0.43076 -0.42809 -0.40795 -0.40568 -0.39799 -0.38125 -0.37378 -0.37197 -0.35752 -0.34657 -0.34041 -0.32872 -0.32394 -0.31306 -0.30695 -0.29952 -0.29719 -0.27423 -0.22646 -0.22531 -0.20205 -0.17128 -0.08019 -0.03323 -0.02053 0.02954 0.07562 0.08560 0.10007 0.10425 0.10741 0.11454 0.11985 0.12586 0.13433 0.13748 0.14588 0.14951 0.15162 0.17077 0.17729 0.18395 0.18862 0.19075 0.21180 0.21458 0.21724 0.21943 0.23238 0.24484 0.25794 0.26362 0.26645 0.27291 0.27876 0.28765 0.29773 0.30639 0.31806 0.32168 0.32768 0.33569 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13255 0.85907 0.96734 0.95431 1.34624 0.92806 1.08395 0.46469 0.22551 0.36925 1.15938 0.83076 0.87347 0.59988 1.03897 0.97040 1.01560 0.11530 0.01454 0.26688 1.17442 0.81406 0.74292 0.54366 0.76809 0.90162 0.90204 0.03617 0.10750 0.06089 1.17420 0.81434 0.72563 0.68319 0.91103 0.91422 0.90422 0.18712 0.18793 0.18782 1.17420 0.81434 0.72559 0.68344 0.91219 0.94362 0.87365 0.18847 0.23840 0.13556 1.17425 0.81429 0.75643 0.43915 0.86462 0.90370 0.86241 0.03091 0.16664 0.24263 1.17436 0.81394 0.76071 0.39096 0.91516 0.92285 0.77472 -0.12491 -0.24502 0.18015 1.17437 0.81405 0.75624 0.50321 0.90791 0.91866 0.79872 0.02934 0.12220 0.19854 1.17435 0.81398 0.75425 0.52812 0.92332 0.90929 0.79311 0.02864 0.15510 0.22732 1.17436 0.81401 0.75334 0.53973 0.93215 0.92071 0.77461 0.14298 0.11261 0.23731 1.17436 0.81403 0.75293 0.53787 0.91799 0.93592 0.77415 0.06627 0.20054 0.23598 1.17439 0.81411 0.75593 0.50996 0.91776 0.94023 0.76297 -0.01660 0.14881 0.22965 1.17439 0.81412 0.75597 0.50908 0.92765 0.92786 0.76617 0.08019 0.03651 0.23853 1.17439 0.81415 0.75602 0.51389 0.93627 0.91676 0.76839 0.14255 -0.00868 0.23038 0.51120 0.29475 0.51169 0.27136 0.50555 0.24353 0.51320 0.25840 0.51315 0.25838 0.51172 0.27154 0.50551 0.24337 0.51562 0.23774 0.50870 0.20911 0.51836 0.26040 0.51902 0.22979 0.52017 0.24056 0.51943 0.25058 0.51981 0.25122 0.51970 0.24740 1.0903 -2.5999 1.1561 3.0471 -67.0228 -79.5386 -87.7916 -7.6448 4.6224 1.1833 11.0949 -1.4210 -9.6739 -7.6448 4.6224 1.1833 -6.6573 1.1950 -1.9726 -31.1687 -16.0225 -3.2691 4.0422 0.8866 4.6927 -0.1376 -5453.2703 -466.4666 -278.8258 -49.0900 89.8738 11.6475 -14.8828 -6.8531 -18.6266 -1058.8582 -1119.4664 -133.1643 20.5161 7.9466 10.5890 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.330996 0.000000 2.417851 1.521047 0.000000 2.935572 2.488208 1.541001 0.000000 2.935150 2.488397 1.541184 2.561092 0.000000 2.367201 1.352469 2.495185 3.525113 3.521939 0.000000 5.253067 4.979227 6.339771 7.202369 7.197057 3.857640 0.000000 2.852956 2.435752 3.832447 4.729186 4.725013 1.433063 2.543748 0.000000 4.233358 3.706307 4.969460 5.894579 5.889520 2.474691 1.465536 1.380538 0.000000 5.282451 5.368003 6.848770 7.608531 7.603348 4.506663 1.428569 3.074123 2.546141 0.000000 6.603520 6.192257 7.449879 8.341939 8.336652 4.959551 1.427328 3.799136 2.491185 2.446577 0.000000 6.609724 6.765965 8.253138 8.985421 8.980515 5.910669 2.466036 4.479247 3.826917 1.407547 2.817512 0.000000 7.709380 7.440151 8.761576 9.617336 9.612219 6.266688 2.472306 5.008856 3.795965 2.827566 1.409671 2.445282 0.000000 7.719334 7.693916 9.122725 9.911050 9.906151 6.674664 2.859418 5.290279 4.324176 2.453208 2.446889 1.417477 1.414435 0.000000 3.307189 2.120730 1.106548 2.185059 2.184935 2.523447 6.306437 3.956400 4.860576 7.030072 7.257717 8.433513 8.627640 9.155268 0.000000 3.940834 3.452877 2.179261 1.104146 2.792135 4.445476 8.203628 5.732843 6.851232 8.670458 9.294742 10.055821 10.601746 10.951819 2.556932 0.000000 2.614470 2.708194 2.173626 1.103092 2.818293 3.927622 7.400289 4.930134 6.207285 7.600647 8.643253 8.937886 9.842513 9.980906 3.091446 1.796886 0.000000 3.309641 2.763118 2.199477 1.104310 3.524776 3.489229 6.912779 4.595577 5.636280 7.376165 7.982759 8.725212 9.246783 9.584332 2.513414 1.792903 1.791479 0.000000 3.304046 2.760217 2.199581 3.524781 1.104307 3.481316 6.899844 4.584664 5.624351 7.362547 7.970488 8.711964 9.234466 9.571640 2.515350 3.802818 3.832362 4.374923 0.000000 3.942600 3.453232 2.179569 2.795370 1.104198 4.441552 8.197296 5.728325 6.844951 8.665146 9.287678 10.050699 10.594998 10.945992 2.554414 2.571512 3.162903 3.803596 1.792783 0.000000 2.618132 2.712133 2.174206 2.815684 1.103068 3.929063 7.400702 4.931287 6.207695 7.601244 8.643677 8.938855 9.843259 9.981965 3.091868 3.153508 2.623358 3.832172 1.791454 1.796632 0.000000 3.318004 2.084860 2.632215 3.718634 3.714544 1.093732 4.234904 2.211338 2.769550 5.145402 5.093722 6.513996 6.477330 7.093685 2.179331 4.463289 4.380368 3.605661 3.597945 4.457189 4.380393 0.000000 2.481090 2.620556 4.138043 4.890194 4.886701 2.143758 2.840507 1.096323 2.166453 2.824625 4.244642 4.191819 5.258078 5.243916 4.525132 5.951889 4.842430 4.835324 4.824585 5.949009 4.844301 3.133004 0.000000 4.837376 4.036576 5.055177 6.031980 6.026934 2.689145 2.178673 2.130922 1.101210 3.492696 2.640310 4.644697 4.048566 4.875634 4.703052 6.886392 6.524198 5.724308 5.713525 6.879190 6.524318 2.524170 3.120575 0.000000 4.482354 4.792413 6.310028 6.997937 6.992530 4.170337 2.190948 2.788805 2.791125 1.095371 3.445314 2.165742 3.922853 3.439780 6.650703 8.079391 6.861718 6.844441 6.829962 8.074645 6.861905 4.993388 2.172088 3.870545 0.000000 6.919644 6.305141 7.409180 8.339937 8.334662 4.987433 2.181880 4.067309 2.686879 3.441526 1.097467 3.914979 2.174103 3.439673 7.056616 9.217744 8.774866 7.949916 7.938484 9.210036 8.775076 4.881472 4.742734 2.363024 4.355095 0.000000 6.927665 7.276182 8.791490 9.452132 9.447422 6.575223 3.455417 5.150989 4.712777 2.170068 3.913425 1.095914 3.438628 2.180336 9.086869 10.541050 9.282670 9.231702 9.218357 10.536644 9.283764 7.288413 4.655811 5.615655 2.486161 5.010892 0.000000 8.713487 8.360854 9.622241 10.495352 10.490288 7.133290 3.461008 5.951852 4.664596 3.923348 2.173999 3.440702 1.095788 2.180213 9.400784 11.448222 10.783574 10.089781 10.077954 11.441095 10.784340 7.225759 6.289067 4.720718 5.018641 2.499809 4.347317 0.000000 8.726764 8.757666 10.199574 10.968332 10.963615 7.761775 3.954937 6.368383 5.419650 3.444765 3.441173 2.184826 2.183212 1.095522 10.248074 12.017800 11.005073 10.633125 10.620644 12.012177 11.006365 8.189124 6.265903 5.949864 4.340961 4.346023 2.513673 2.516492 0.000000 2.3925818 0.2140020 0.2053393 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 5714 LenP2D= 18911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.99D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.059337207223 -595.175701360441 -0.116364153218 -595.333459628082 -0.157758267641 -595.365277277648 -0.031817649566 -595.378835547417 -0.013558269769 -595.381115697115 -0.002280149698 -595.382510080214 -0.001394383100 -595.382631311432 -0.000121231217 -595.382637780880 -0.000006469448 -595.382642277418 -0.000004496538 -595.382641258570 0.000001018848 -595.382642470380 -0.000001211810 -595.382642471732 -0.000000001352 -595.382642519864 -0.000000048132 -595.382642520500 -0.000000000635 -595.382642520577 -0.000000000077 -595.382642520593 -0.000000000016 -595.382642521 17 5.930293293203e+02 -2.979154162755e+03 9.938735320797e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28937933e-01 -1.02287485e+00 4.54856091e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001678236 0.085659765 -0.038076051 0.015024478 -0.073652193 0.032332833 0.003424805 -0.011119737 0.004863310 0.002659108 0.008879466 0.003640543 0.002548557 0.003243027 -0.009149423 -0.032800495 -0.009396790 0.004921931 0.012649506 -0.006938341 0.002834234 0.041116252 0.012456905 -0.003308349 -0.027457037 -0.009102661 0.003799871 0.002110264 0.008570030 -0.001171693 -0.002322662 -0.005202709 0.002222019 0.000283856 0.010620068 0.000602975 -0.006995752 -0.007844036 -0.002629853 -0.010403249 0.002417890 -0.001848697 -0.002333332 0.008823987 -0.003922930 0.004551577 -0.003799710 -0.000243563 -0.001224346 -0.000144491 -0.003072704 -0.003285883 -0.001414762 0.004612903 -0.003351748 -0.004342864 -0.001955379 0.004617791 -0.002397495 0.002908442 -0.001185718 0.002173912 0.002200248 0.006423120 -0.000254840 0.000170725 -0.001593561 -0.001091040 0.000063377 0.004109956 -0.006040601 -0.000452938 0.003310820 0.002339937 0.002061472 0.002073183 -0.005459632 -0.000355740 -0.001277368 0.004642080 0.000790020 -0.003634288 -0.003282876 -0.001309334 -0.005359599 0.001657709 -0.000528249 0.085659765 0.015505410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.398215037503 -595.398330246850 -0.000115209347 -595.398329750410 0.000000496440 -595.398329937791 -0.000000187381 -595.398310681212 0.000019256579 -595.398306537059 0.000004144153 -595.398310865384 -0.000004328325 -595.398311006824 -0.000000141440 -595.398311051336 -0.000000044512 -595.398311057712 -0.000000006377 -595.398311058056 -0.000000000343 -595.398311058112 -0.000000000056 -595.398311058113 -0.000000000002 -595.398311058 13 5.923343821185e+02 -2.958814137875e+03 9.841555168466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 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 -18.741145 -14.111107 -9.954666 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13273 0.85896 0.97666 0.97111 1.34536 0.83107 1.11338 0.49409 0.21346 0.42306 1.15948 0.83075 0.86777 0.65320 1.01869 0.94005 1.01781 0.10802 0.00019 0.33267 1.17444 0.81408 0.74337 0.54356 0.76593 0.90106 0.89895 0.03619 0.11955 0.05852 1.17424 0.81435 0.72602 0.68726 0.90446 0.92820 0.88118 0.18204 0.20662 0.16125 1.17424 0.81435 0.72606 0.68714 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0.51572 0.25463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.359879 0.071362 -0.055646 -0.665618 -0.665460 -0.213913 0.488853 -0.215333 -0.314759 -0.382764 -0.397557 -0.234499 -0.233897 -0.243134 0.191687 0.209640 0.250640 0.223539 0.223617 0.209657 0.250493 0.242008 0.269083 0.212551 0.231188 0.225535 0.226681 0.226271 0.229655 0.00000 2.28811567e-01 -1.21332546e+00 2.31238892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5816 -3.0840 0.5878 3.1929 -66.5014 -79.9654 -88.5255 -9.3341 1.8787 -1.7829 11.8293 -1.6346 -10.1947 -9.3341 1.8787 -1.7829 -19.4912 -4.4284 -3.2959 -33.5315 -23.4068 3.7296 6.3724 1.8986 0.8711 7.6973 -5590.3695 -470.3684 -276.0105 -76.5454 3.1843 -9.0014 10.8814 -19.4490 27.6273 -1095.2816 -1163.7770 -135.9951 -14.3040 -1.0052 5.1667 0 -595.3983111 4.369E-9 1.12E-4 8.7948214,-1.215311,-7.5795104,-6.9396885,1.3967682,-1.3255096 C01 [X(C12H15N1O1)] 0.2288116 -1.2133255 0.2312389 @ 0.000009003 -0.000211515 0.000222743 -0.000076643 0.000447715 -0.000457341 0.000346479 -0.000220432 0.000078240 -0.000027659 0.000077496 0.000071127 -0.000035523 0.000053827 -0.000072211 -0.000367673 -0.000120264 0.000061683 0.000050788 -0.000067879 0.000031520 0.000361257 0.000048202 0.000020421 -0.000240992 -0.000038279 0.000003260 -0.000008523 0.000052954 -0.000043752 0.000039495 0.000008210 0.000001185 0.000007268 0.000012087 0.000001165 -0.000021492 -0.000000038 0.000010656 0.000005691 -0.000011927 -0.000003627 -0.000061512 0.000046649 -0.000000766 0.000015745 0.000006241 0.000000893 0.000007440 0.000005240 -0.000031002 0.000007539 -0.000022308 -0.000007502 -0.000004360 -0.000005945 0.000014617 0.000008253 -0.000026833 0.000028314 -0.000026858 -0.000018395 0.000030540 0.000074602 0.000019710 0.000034550 -0.000049894 -0.000018894 -0.000014335 0.000010525 -0.000002907 -0.000014463 -0.000007158 0.000010209 0.000022627 0.000001245 -0.000010560 0.000011622 0.000008217 0.000000155 -0.000004298 -0.000008194 -0.000000545 0.000000982 -0.000017068 -0.000011972 0.000003150 174.13449999999995 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000289908 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31388.inp" -scrdir="/scratch/" chk=000289908-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 000289908 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000495 0.000126 0.024746 0.008181 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.205401e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.9259237922 170 396 170 51 51 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.330996 0.000000 2.417851 1.521047 0.000000 2.935572 2.488208 1.541001 0.000000 2.935150 2.488396 1.541184 2.561092 0.000000 2.367201 1.352470 2.495185 3.525113 3.521938 0.000000 5.253067 4.979228 6.339772 7.202369 7.197057 3.857640 0.000000 2.852956 2.435752 3.832448 4.729186 4.725014 1.433064 2.543748 0.000000 4.233358 3.706308 4.969461 5.894578 5.889520 2.474692 1.465536 1.380538 0.000000 5.282451 5.368003 6.848771 7.608531 7.603348 4.506663 1.428569 3.074123 2.546141 0.000000 6.603519 6.192257 7.449879 8.341939 8.336651 4.959551 1.427328 3.799136 2.491184 2.446577 0.000000 6.609724 6.765965 8.253139 8.985421 8.980514 5.910669 2.466036 4.479246 3.826917 1.407547 2.817512 0.000000 7.709379 7.440151 8.761576 9.617335 9.612218 6.266687 2.472305 5.008856 3.795964 2.827565 1.409671 2.445282 0.000000 7.719334 7.693917 9.122725 9.911050 9.906151 6.674665 2.859419 5.290279 4.324176 2.453207 2.446889 1.417477 1.414435 0.000000 3.307189 2.120730 1.106547 2.185059 2.184935 2.523447 6.306437 3.956400 4.860576 7.030072 7.257717 8.433513 8.627640 9.155269 0.000000 3.940834 3.452877 2.179261 1.104146 2.792135 4.445476 8.203628 5.732844 6.851233 8.670458 9.294742 10.055821 10.601746 10.951819 2.556932 0.000000 2.614470 2.708194 2.173626 1.103092 2.818294 3.927622 7.400289 4.930134 6.207284 7.600647 8.643252 8.937885 9.842512 9.980906 3.091445 1.796887 0.000000 3.309642 2.763118 2.199477 1.104310 3.524776 3.489229 6.912779 4.595577 5.636281 7.376166 7.982759 8.725212 9.246783 9.584333 2.513413 1.792903 1.791479 0.000000 3.304046 2.760217 2.199580 3.524781 1.104306 3.481315 6.899844 4.584664 5.624351 7.362547 7.970487 8.711963 9.234465 9.571639 2.515350 3.802818 3.832362 4.374923 0.000000 3.942601 3.453232 2.179569 2.795370 1.104198 4.441552 8.197296 5.728326 6.844951 8.665146 9.287678 10.050699 10.594997 10.945992 2.554414 2.571512 3.162904 3.803596 1.792783 0.000000 2.618132 2.712133 2.174207 2.815684 1.103069 3.929063 7.400703 4.931288 6.207695 7.601245 8.643677 8.938856 9.843259 9.981966 3.091868 3.153508 2.623359 3.832172 1.791455 1.796632 0.000000 3.318004 2.084860 2.632216 3.718634 3.714544 1.093732 4.234904 2.211339 2.769551 5.145402 5.093722 6.513996 6.477329 7.093685 2.179331 4.463289 4.380368 3.605661 3.597945 4.457189 4.380394 0.000000 2.481090 2.620556 4.138043 4.890194 4.886701 2.143758 2.840507 1.096323 2.166452 2.824625 4.244642 4.191819 5.258077 5.243916 4.525132 5.951889 4.842430 4.835324 4.824585 5.949009 4.844302 3.133005 0.000000 4.837376 4.036576 5.055177 6.031980 6.026933 2.689145 2.178673 2.130922 1.101211 3.492696 2.640310 4.644698 4.048566 4.875635 4.703051 6.886392 6.524198 5.724308 5.713524 6.879190 6.524318 2.524170 3.120575 0.000000 4.482354 4.792414 6.310029 6.997937 6.992530 4.170338 2.190949 2.788805 2.791125 1.095371 3.445314 2.165742 3.922853 3.439780 6.650703 8.079392 6.861718 6.844442 6.829962 8.074645 6.861906 4.993389 2.172089 3.870546 0.000000 6.919643 6.305141 7.409180 8.339936 8.334661 4.987432 2.181880 4.067309 2.686879 3.441526 1.097467 3.914978 2.174103 3.439673 7.056616 9.217743 8.774865 7.949916 7.938483 9.210035 8.775076 4.881471 4.742733 2.363024 4.355095 0.000000 6.927664 7.276182 8.791490 9.452132 9.447422 6.575223 3.455417 5.150988 4.712776 2.170068 3.913426 1.095914 3.438629 2.180337 9.086869 10.541050 9.282669 9.231702 9.218356 10.536644 9.283764 7.288413 4.655811 5.615656 2.486160 5.010893 0.000000 8.713486 8.360854 9.622242 10.495352 10.490288 7.133291 3.461008 5.951852 4.664596 3.923347 2.173999 3.440702 1.095789 2.180212 9.400784 11.448222 10.783574 10.089781 10.077954 11.441095 10.784341 7.225760 6.289067 4.720718 5.018641 2.499809 4.347317 0.000000 8.726764 8.757666 10.199574 10.968332 10.963615 7.761775 3.954937 6.368383 5.419650 3.444765 3.441174 2.184826 2.183212 1.095522 10.248074 12.017801 11.005073 10.633126 10.620644 12.012177 11.006366 8.189124 6.265903 5.949865 4.340961 4.346023 2.513674 2.516491 0.000000 C12H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:4,5,14,12,13,8,10,11,9,6,3,7,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;;s6;s7s8;s7;s7;s10;s11;s12s13;s3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3925817 0.2140020 0.2053394 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= 6555 NPrTT= 33235 LenC2= 5714 LenP2D= 18911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.99D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.081971547306 -595.185485942040 -0.103514394734 -595.231645262101 -0.046159320061 -594.344368397580 0.887276864521 -595.312240342406 -0.967871944825 -595.377697135969 -0.065456793563 -595.393711932733 -0.016014796764 -595.397469910376 -0.003757977643 -595.398192431237 -0.000722520861 -595.398297030797 -0.000104599560 -595.398301349161 -0.000004318364 -595.398357922309 -0.000056573149 -595.398357579093 0.000000343216 -595.398357915578 -0.000000336485 -595.398358052982 -0.000000137404 -595.398358111829 -0.000000058847 -595.398358116848 -0.000000005019 -595.398358116954 -0.000000000106 -595.398358116999 -0.000000000045 -595.398358116995 0.000000000005 -595.398358117 20 5.923339757175e+02 -2.958813149704e+03 9.841548920769e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148992. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 1.95D+03 4.13D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 9.01D+02 4.84D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 1.87D+00 1.60D-01. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 6.17D-04 2.52D-03. 51 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 8.21D-08 3.01D-05. 6 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 6.48D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 1.21D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.713 -13.390 137.086 0.007 0.023 75.475 764.973 -143.808 348.068 0.103 0.034 107.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164S 2018-04-13T00:58:24.000+02:00 -18.74115 -14.11111 -9.95467 -9.94005 -9.91995 -9.91356 -9.91061 -9.90835 -9.90813 -9.90786 -9.90760 -9.90629 -9.89281 -9.89275 -0.99078 -0.78600 -0.77963 -0.74022 -0.71203 -0.67653 -0.66517 -0.62778 -0.59760 -0.55611 -0.54528 -0.51127 -0.49841 -0.47560 -0.45437 -0.43181 -0.41137 -0.41008 -0.40433 -0.39583 -0.37580 -0.37349 -0.36976 -0.35104 -0.34069 -0.33952 -0.33305 -0.32590 -0.31016 -0.30906 -0.30608 -0.29718 -0.27687 -0.22860 -0.22678 -0.19435 -0.16960 -0.09475 -0.03898 -0.02441 0.02884 0.07135 0.08267 0.09706 0.10068 0.10342 0.10862 0.11268 0.11555 0.12738 0.13198 0.13867 0.14333 0.14814 0.16526 0.17914 0.17916 0.18496 0.19022 0.19401 0.21041 0.21330 0.22337 0.23096 0.23854 0.25769 0.25832 0.26855 0.27369 0.27503 0.28925 0.29521 0.30522 0.30546 0.30964 0.32184 0.32966 0.34323 0.35043 0.35740 0.36504 0.36976 0.37144 0.37750 0.38558 0.39087 0.40134 0.40525 0.42853 0.43298 0.43411 0.43630 0.44279 0.44549 0.47168 0.48298 0.49028 0.51604 0.55185 0.55872 0.57601 0.59058 0.60646 0.61647 0.65012 0.66394 0.66462 0.69241 0.72432 0.73858 0.73986 0.77854 0.81848 0.86637 0.89530 0.90791 0.91895 0.94174 0.94582 0.95382 0.96540 0.98477 1.01101 1.03514 1.05604 1.06783 1.08932 1.10123 1.11225 1.12520 1.14612 1.17405 1.20260 1.22072 1.23842 1.27190 1.28999 1.33111 1.42315 1.46687 1.49195 1.70136 22.28180 22.46022 22.49597 22.52695 22.55221 22.60653 22.61664 22.63083 22.66097 22.68988 22.75215 22.78045 31.42203 41.54501 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.359845 0.071262 -0.055514 -0.665598 -0.665516 -0.213872 0.488747 -0.215461 -0.314761 -0.382780 -0.397529 -0.234538 -0.233878 -0.243112 0.191677 0.209631 0.250637 0.223523 0.223625 0.209658 0.250509 0.242019 0.269110 0.212558 0.231224 0.225568 0.226719 0.226279 0.229655 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 O N C C C C C C C C C C C C -0.359845 0.071262 0.136164 0.018193 0.018277 0.028147 0.488747 0.053649 -0.102203 -0.151556 -0.171960 -0.007819 -0.007599 -0.013457 0.00000 -2.30958894e-01 -1.23465547e+00 1.28605881e-03 3.37713103e+02 -1.33900962e+01 1.37086302e+02 7.30423934e-03 2.33686186e-02 7.54750385e+01 -0.0008 -0.0005 0.0007 5.0561 5.0824 16.8217 38.7683 39.6964 60.9809 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 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|A|A|A 38.1777 39.6386 60.9800 64.9454 151.3795 180.6505 191.3623 209.6168 224.4426 238.7948 266.9441 307.1912 350.6084 365.6969 404.1949 423.9333 510.9290 511.1443 603.3440 615.3904 619.6381 630.4123 693.6527 762.3260 792.4813 804.2984 843.6287 863.1033 882.2763 921.7183 924.2908 927.4689 950.4063 976.9541 986.2934 987.5355 999.5370 1025.4951 1074.7449 1083.1935 1104.7552 1133.0055 1171.3398 1174.2142 1189.4398 1198.1826 1237.5894 1262.9727 1283.9075 1298.2449 1305.9230 1334.2991 1372.9106 1382.7886 1389.3449 1422.9935 1443.0098 1455.2390 1470.5123 1472.9617 1480.1315 1493.3993 1526.5873 1578.0876 1604.2396 1623.5803 2992.8869 2994.9248 3015.1065 3079.3833 3090.2363 3095.0387 3104.7570 3110.9248 3116.5526 3126.6037 3137.2137 3140.2995 3150.0010 3155.1651 3165.5029 3.5673 3.8324 4.5986 4.0256 4.4516 3.4201 1.0904 2.0661 2.9929 1.3361 2.8323 3.6246 2.9728 3.2613 2.8038 4.0538 3.8682 3.0168 3.5051 6.2192 3.5595 5.3296 1.6931 1.5363 1.4511 4.6599 1.2886 3.5813 1.7197 3.0479 1.6201 1.1550 1.4787 1.3917 6.1325 1.1952 1.2201 2.1776 2.3146 1.6545 2.2118 2.1771 1.2580 1.5527 1.1729 1.8051 1.6492 1.7989 1.4865 1.6566 1.4745 1.2827 1.2122 3.4526 1.4106 1.9195 2.2847 1.0442 1.0581 1.0491 2.2831 1.0541 5.4747 5.4489 5.5890 5.3552 1.0350 1.0364 1.0846 1.0896 1.1008 1.1001 1.1007 1.1000 1.0869 1.0861 1.0908 1.0912 1.0955 1.0902 1.1014 0.0031 0.0035 0.0101 0.0100 0.0601 0.0658 0.0235 0.0535 0.0888 0.0449 0.1189 0.2015 0.2153 0.2570 0.2699 0.4292 0.5949 0.4644 0.7518 1.3877 0.8052 1.2479 0.4800 0.5260 0.5369 1.7761 0.5403 1.5719 0.7887 1.5256 0.8155 0.5854 0.7870 0.7826 3.5148 0.6867 0.7182 1.3492 1.5752 1.1437 1.5905 1.6467 1.0169 1.2613 0.9776 1.5269 1.4882 1.6906 1.4437 1.6450 1.4816 1.3455 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