Gaussian 09 GINC-KIMIK2072 CBGUSER 000035052 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 419.92804 0 1 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28210.inp" -scrdir="/scratch/" chk=000035052.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035052 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 28 127 127 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 12 13 13 13 14 14 14 15 15 15 8 10 20 9 11 21 10 11 11 12 10 12 13 16 17 14 18 19 15 22 23 24 25 26 27 28 2.1427 2.1427 1.4423 1.3865 1.0137 1.4294 1.4118 1.0137 1.3545 1.3428 1.3427 1.3429 1.3544 1.3427 1.5167 1.0959 1.096 1.5167 1.0961 1.0963 1.4909 1.0953 1.0953 1.0943 1.0953 1.0954 1.0944 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 11 10 11 10 3 3 3 13 13 16 4 4 4 14 14 18 3 3 5 4 4 5 6 6 7 8 8 8 22 22 23 9 9 9 25 25 26 1 1 1 2 2 12 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 20 20 11 21 21 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 5 7 7 5 6 6 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 123.7572 119.5653 116.6774 122.8498 120.6739 116.4761 114.3299 113.3595 114.3369 110.1435 110.1536 110.194 109.1807 109.0687 108.0582 110.1477 110.4044 110.4394 109.0015 108.8824 107.9113 117.6564 117.6441 124.6995 116.6837 116.6755 126.6407 126.6336 116.6775 116.6889 111.0531 111.0424 110.442 107.7748 108.2125 108.2006 111.0735 111.0709 110.434 107.7767 108.1879 108.1803 106.6731 112.7284 107.6878 112.7272 107.6868 109.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 20 20 20 8 8 20 20 11 11 11 21 21 21 9 9 21 21 11 11 10 10 12 12 11 11 12 12 10 10 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 12 12 10 10 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 16 17 13 16 17 5 7 5 7 14 18 19 14 18 19 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 28 1 2 28 179.0964 -60.4127 58.719 -0.9889 119.502 -121.3664 -179.9021 0.0066 0.1809 -179.9104 179.1019 -60.4664 58.7961 -1.0822 119.3495 -121.388 179.9087 -0.0054 0.0856 -179.8285 179.9204 0.0188 -179.9271 -0.0228 179.9249 0.0206 -0.0145 -179.9232 -179.9155 -0.0139 0.0117 179.9204 -59.9112 59.9944 -179.9694 179.0142 -61.0802 58.956 61.1419 -178.9525 -58.9163 -59.942 59.9984 -179.9774 178.7852 -61.2743 58.7499 61.2981 -178.7615 -58.7373 60.3442 -60.5005 179.9229 -119.5738 119.5815 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32202 LenC2= 6066 LenP2D= 19930. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.19D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.00545 0.00887 0.01130 0.01303 0.01392 0.01414 0.01536 0.01642 0.01870 0.02053 0.02123 0.02318 0.02428 0.02448 0.04538 0.04580 0.05488 0.05564 0.05571 0.05583 0.05764 0.05766 0.08014 0.08594 0.09248 0.09302 0.12636 0.12683 0.12709 0.14565 0.14836 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16214 0.16599 0.21751 0.21876 0.21998 0.22110 0.22892 0.23641 0.24217 0.24952 0.25000 0.25000 0.25279 0.26127 0.30120 0.30717 0.33819 0.34097 0.34116 0.34131 0.34137 0.34181 0.34201 0.34206 0.34209 0.34292 0.34315 0.34359 0.36908 0.39711 0.44334 0.45321 0.45362 0.47785 0.49862 0.51414 0.54157 0.55399 0.55753 0.56839 RFO step: Lambda=-5.18112283D-06. 1 2 3 0.00234680 0.00000300 0.00000000 0.00000180 0.00000071 0.00000071 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 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 4.17692 4.17703 2.78496 2.58085 1.93047 2.78501 2.57947 1.93023 2.59007 2.60037 2.61490 2.56463 2.62495 2.57415 2.90617 2.09112 2.09059 2.90673 2.09094 2.09037 2.85633 2.08983 2.08997 2.08539 2.08998 2.09015 2.08524 2.07254 2.16566 2.09325 2.02428 2.16076 2.09536 2.02706 2.00491 1.99024 1.99088 1.92247 1.91019 1.90886 1.93129 1.93193 1.85793 1.92187 1.90954 1.90807 1.93355 1.93418 1.85536 2.05146 2.05211 2.17962 2.04595 2.05295 2.18429 2.21644 2.08713 1.97961 1.94295 1.94318 1.91877 1.89428 1.88149 1.88103 1.94241 1.94290 1.91856 1.89428 1.88204 1.88156 1.97005 1.94431 1.84092 1.94410 1.84080 1.91737 3.12940 -1.02674 1.00242 -0.01541 2.11164 -2.14239 3.14101 -0.00084 0.00252 -3.13933 3.12703 -1.02710 0.99815 -0.01828 2.11077 -2.14716 3.14015 -0.00131 0.00215 -3.13931 3.14122 -0.00010 3.14145 -0.00028 -3.14109 0.00064 -0.00071 3.14135 -3.14126 0.00006 0.00038 3.14154 -1.05783 1.05842 -3.14152 3.11087 -1.05607 1.02718 1.05541 -3.11153 -1.02828 -1.05793 1.05776 3.14136 3.11050 -1.05700 1.02660 1.05540 -3.11210 -1.02850 1.10863 -1.10804 -3.14116 -2.03256 2.03395 0.00083 -0.00014 -0.00014 0.00016 0.00019 -0.00011 0.00053 0.00002 -0.00013 -0.00032 -0.00065 0.00012 -0.00063 0.00035 0.00032 -0.00022 -0.00012 -0.00011 -0.00035 -0.00013 -0.00012 0.00020 -0.00012 -0.00012 -0.00011 -0.00013 -0.00013 -0.00010 0.00006 -0.00005 -0.00012 0.00016 -0.00011 -0.00014 0.00025 0.00002 0.00013 -0.00034 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00009 -0.00002 -0.00002 0.00006 0.00006 0.00001 0.00013 -0.00028 0.00015 0.00024 -0.00027 0.00003 0.00002 -0.00005 0.00004 0.00002 0.00002 0.00009 -0.00003 -0.00006 -0.00006 0.00003 0.00002 0.00012 -0.00003 -0.00008 -0.00007 -0.00032 0.00018 0.00001 0.00019 0.00001 -0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00008 0.00001 -0.00007 0.00006 -0.00001 0.00009 0.00008 0.00041 0.00013 -0.00011 0.00095 0.00037 -0.00008 -0.00018 0.00042 0.00099 -0.00107 0.00099 0.00049 -0.00089 -0.00021 -0.00020 -0.00113 -0.00029 -0.00028 -0.00009 -0.00035 -0.00035 -0.00004 -0.00037 -0.00037 -0.00005 -0.00054 0.00004 -0.00069 0.00065 0.00027 -0.00144 0.00117 -0.00011 -0.00018 -0.00077 -0.00007 -0.00050 -0.00045 0.00044 0.00044 0.00012 -0.00017 -0.00082 -0.00078 0.00074 0.00075 0.00026 -0.00001 -0.00033 0.00034 0.00014 -0.00003 -0.00012 0.00084 -0.00064 -0.00019 -0.00028 -0.00032 0.00012 0.00040 0.00005 0.00006 -0.00028 -0.00033 0.00009 0.00046 0.00004 0.00004 0.00000 0.00017 -0.00012 0.00018 -0.00011 -0.00017 0.00024 0.00042 0.00003 0.00014 0.00033 -0.00007 0.00001 -0.00012 0.00010 -0.00003 0.00003 0.00031 -0.00029 0.00001 0.00028 -0.00031 -0.00007 0.00006 -0.00004 0.00009 -0.00013 0.00002 0.00010 -0.00004 -0.00004 0.00010 -0.00014 0.00014 0.00010 -0.00005 0.00012 -0.00014 -0.00012 -0.00002 -0.00008 0.00026 0.00036 0.00030 -0.00044 -0.00034 -0.00040 -0.00017 0.00000 -0.00010 0.00049 0.00066 0.00056 -0.00076 -0.00059 -0.00069 0.00011 -0.00017 -0.00004 0.00035 0.00007 0.00020 -0.00090 -0.00090 0.00044 0.00020 -0.00016 0.00120 -0.00061 -0.00024 -0.00048 -0.00149 -0.00023 -0.00052 0.00038 0.00052 -0.00010 -0.00019 -0.00016 -0.00042 -0.00017 -0.00015 0.00088 -0.00010 -0.00009 -0.00029 -0.00012 -0.00010 -0.00025 0.00061 -0.00026 -0.00041 0.00068 -0.00072 -0.00018 0.00091 -0.00002 0.00056 -0.00079 -0.00019 -0.00009 -0.00009 0.00014 0.00008 0.00016 -0.00057 -0.00011 -0.00012 0.00023 0.00022 0.00037 0.00056 -0.00117 0.00061 0.00121 -0.00114 -0.00007 -0.00028 0.00033 -0.00004 0.00039 0.00039 0.00057 -0.00049 -0.00047 -0.00046 0.00045 0.00042 0.00074 -0.00043 -0.00062 -0.00063 -0.00159 0.00048 0.00029 0.00050 0.00032 0.00000 0.00087 0.00086 0.00095 0.00068 0.00068 0.00076 -0.00063 0.00029 -0.00045 0.00047 -0.00002 -0.00017 0.00015 0.00000 -0.00015 0.00017 0.00044 -0.00048 0.00042 -0.00050 0.00065 -0.00034 -0.00065 0.00035 0.00042 -0.00058 0.00087 -0.00097 -0.00042 0.00057 -0.00087 0.00087 -0.00003 -0.00011 -0.00006 0.00012 0.00003 0.00008 -0.00021 -0.00030 -0.00025 -0.00015 -0.00010 -0.00014 0.00022 0.00027 0.00023 -0.00053 -0.00048 -0.00052 0.00046 0.00181 0.00111 -0.00114 0.00020 -0.00050 -0.00081 -0.00082 0.00085 0.00034 -0.00027 0.00215 -0.00024 -0.00032 -0.00065 -0.00107 0.00076 -0.00159 0.00136 0.00101 -0.00099 -0.00040 -0.00036 -0.00156 -0.00046 -0.00043 0.00079 -0.00044 -0.00044 -0.00032 -0.00049 -0.00047 -0.00030 0.00007 -0.00022 -0.00111 0.00133 -0.00045 -0.00163 0.00208 -0.00013 0.00038 -0.00156 -0.00026 -0.00059 -0.00053 0.00059 0.00051 0.00027 -0.00074 -0.00093 -0.00089 0.00097 0.00097 0.00062 0.00056 -0.00150 0.00095 0.00135 -0.00116 -0.00019 0.00055 -0.00032 -0.00024 0.00011 0.00007 0.00069 -0.00009 -0.00042 -0.00040 0.00017 0.00009 0.00082 0.00003 -0.00058 -0.00059 -0.00159 0.00065 0.00017 0.00068 0.00021 -0.00017 0.00110 0.00128 0.00098 0.00082 0.00100 0.00070 -0.00062 0.00016 -0.00035 0.00044 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00037 -0.00042 0.00038 -0.00041 0.00052 -0.00033 -0.00055 0.00030 0.00037 -0.00048 0.00073 -0.00083 -0.00033 0.00052 -0.00075 0.00073 -0.00015 -0.00013 -0.00014 0.00038 0.00039 0.00038 -0.00065 -0.00064 -0.00065 -0.00032 -0.00010 -0.00024 0.00071 0.00093 0.00079 -0.00129 -0.00107 -0.00121 0.00057 0.00163 0.00107 -0.00079 0.00027 -0.00029 4.17611 4.17621 2.78581 2.58119 1.93020 2.78716 2.57923 1.92991 2.58942 2.59930 2.61566 2.56304 2.62631 2.57516 2.90518 2.09072 2.09023 2.90517 2.09048 2.08994 2.85713 2.08939 2.08954 2.08507 2.08949 2.08968 2.08494 2.07261 2.16543 2.09214 2.02560 2.16031 2.09373 2.02914 2.00478 1.99062 1.98931 1.92222 1.90960 1.90833 1.93187 1.93244 1.85821 1.92113 1.90861 1.90718 1.93452 1.93515 1.85598 2.05202 2.05061 2.18056 2.04730 2.05179 2.18410 2.21699 2.08682 1.97937 1.94306 1.94325 1.91946 1.89419 1.88107 1.88062 1.94259 1.94299 1.91938 1.89431 1.88146 1.88097 1.96847 1.94496 1.84110 1.94479 1.84101 1.91720 3.13051 -1.02545 1.00340 -0.01458 2.11264 -2.14169 3.14039 -0.00068 0.00217 -3.13889 3.12704 -1.02697 0.99801 -0.01828 2.11090 -2.14731 3.14052 -0.00173 0.00253 -3.13972 -3.14144 -0.00043 3.14090 0.00002 -3.14072 0.00016 0.00003 3.14051 -3.14158 0.00058 -0.00037 -3.14092 -1.05798 1.05828 3.14153 3.11124 -1.05568 1.02756 1.05476 -3.11217 -1.02892 -1.05825 1.05766 3.14112 3.11120 -1.05608 1.02739 1.05410 -3.11318 -1.02971 1.10920 -1.10641 -3.14009 -2.03335 2.03422 0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000144 0.006469 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.429551e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 12 13 13 13 14 14 14 15 15 15 8 10 20 9 11 21 10 11 11 12 10 12 13 16 17 14 18 19 15 22 23 24 25 26 27 28 2.2103 2.2104 1.4737 1.3657 1.0216 1.4738 1.365 1.0214 1.3706 1.3761 1.3837 1.3571 1.3891 1.3622 1.5379 1.1066 1.1063 1.5382 1.1065 1.1062 1.5115 1.1059 1.106 1.1035 1.106 1.1061 1.1035 1.0967 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 10 9 9 11 10 11 10 3 3 3 13 13 16 4 4 4 14 14 18 3 3 5 4 4 5 6 6 7 8 8 8 22 22 23 9 9 9 25 25 26 1 1 1 2 2 12 3 3 3 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 20 20 11 21 21 11 12 12 13 16 17 16 17 17 14 18 19 18 19 19 5 7 7 5 6 6 7 15 15 22 23 24 23 24 24 25 26 27 26 27 27 2 12 28 12 28 28 124.083 119.9344 115.9824 123.8022 120.0555 116.142 114.873 114.0322 114.0688 110.1495 109.4459 109.3696 110.6545 110.6915 106.4518 110.1149 109.4086 109.3244 110.7843 110.8205 106.3043 117.54 117.5772 124.8828 117.2242 117.6253 125.1504 126.9927 119.584 113.4232 111.3228 111.3358 109.9375 108.5341 107.8013 107.7749 111.2922 111.3198 109.9251 108.5342 107.8331 107.8055 112.8757 111.4005 105.4771 111.3889 105.4701 109.8572 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 10 10 20 20 20 8 8 20 20 11 11 11 21 21 21 9 9 21 21 11 11 10 10 12 12 11 11 12 12 10 10 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 6 6 6 7 7 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 10 10 11 11 11 11 12 12 10 10 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 13 16 17 13 16 17 5 7 5 7 14 18 19 14 18 19 5 6 5 6 3 7 4 6 4 5 7 15 3 5 6 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 2 28 1 2 179.3016 -58.8277 57.4346 -0.8827 120.9879 -122.7497 179.9666 -0.048 0.1443 -179.8702 179.1658 -58.8485 57.19 -1.0475 120.9381 -123.0234 179.9174 -0.0751 0.1232 -179.8694 -180.0214 -0.0057 179.992 -0.0161 -179.9711 0.037 -0.0405 179.9859 -179.9809 0.0034 0.0219 -180.0031 -60.6092 60.6427 180.0044 178.2396 -60.5085 58.8532 60.4706 -178.2775 -58.9158 -60.6149 60.6049 179.9866 178.2183 -60.5618 58.8199 60.4698 -178.3103 -58.9287 63.5201 -63.4862 -179.9752 -116.457 116.5368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001 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 0 419.92804 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.437509 0.000000 6.216816 6.218892 0.000000 5.430161 5.434311 4.689820 0.000000 5.374995 5.377264 2.345299 2.344951 0.000000 3.396305 3.397934 4.093173 2.344805 2.399568 0.000000 4.027640 4.027692 2.345067 4.092778 2.399533 2.399607 0.000000 6.555918 6.558151 1.442345 6.017323 3.699788 5.039343 2.816379 0.000000 5.340833 5.346288 5.997276 1.429403 3.680734 2.789955 5.014032 7.255297 0.000000 5.071141 5.072331 1.386491 3.557162 1.354496 2.706682 1.354401 2.495034 4.761038 0.000000 4.596775 4.599122 3.538261 1.411795 1.342770 1.342720 2.680984 4.761217 2.495128 2.266346 0.000000 3.046662 3.046644 3.538091 3.537933 2.681053 1.342922 1.342695 4.157547 4.131378 2.266293 2.244158 0.000000 8.024132 8.036560 2.426386 7.093313 4.751787 6.424016 4.305228 1.516678 8.420451 3.757571 5.963839 5.637754 0.000000 6.756712 6.751487 7.086317 2.416010 4.743767 4.282378 6.406618 8.431124 1.516714 5.971984 3.767881 5.615904 9.468171 0.000000 2.142666 2.142667 4.758244 4.758023 4.171926 2.413281 2.413240 5.050353 5.024415 3.632087 3.612986 1.490873 6.566875 6.540730 0.000000 6.551979 6.066501 2.090619 6.291320 4.068964 5.094306 2.816913 1.095941 7.449600 2.815351 4.987720 4.100495 2.143273 8.685732 4.814738 0.000000 6.042020 6.524917 2.091170 6.281301 4.062263 5.076078 2.795648 1.096010 7.436258 2.805254 4.975725 4.078422 2.141891 8.679568 4.787899 1.773980 0.000000 4.672456 5.294531 6.266613 2.082608 4.048328 2.787398 5.063864 7.444440 1.096143 4.984902 2.811367 4.069245 8.670914 2.141160 4.782089 7.689142 7.464582 0.000000 5.260562 4.656923 6.260464 2.083193 4.043181 2.766000 5.048051 7.436278 1.096343 4.975294 2.801079 4.048556 8.670593 2.139782 4.757866 7.469893 7.660537 1.772761 0.000000 7.024448 7.026204 1.013698 4.740492 2.487751 4.637656 3.245684 2.133257 6.133221 2.052309 3.816949 4.316599 2.523826 7.046471 5.636785 2.848207 2.857631 6.494185 6.491579 0.000000 6.354792 6.360428 4.736871 1.013697 2.483985 3.244065 4.634427 6.146669 2.132879 3.827399 2.072875 4.314350 7.045223 2.530010 5.634918 6.511867 6.505278 2.848957 2.859136 4.568946 0.000000 8.274260 8.649073 2.698794 7.141226 4.856078 6.686208 4.726311 2.166431 8.497684 4.026052 6.109668 6.013681 1.095269 9.461739 7.027005 3.063632 2.498102 8.698617 8.880098 2.546483 7.003376 0.000000 8.654087 8.310918 2.699303 7.151820 4.863254 6.701669 4.740099 2.166341 8.511203 4.034416 6.121118 6.030059 1.095327 9.469283 7.046562 2.499227 3.062616 8.893440 8.718446 2.536844 7.011251 1.769697 0.000000 8.466009 8.478206 3.376536 8.065853 5.721756 7.197073 4.933819 2.158058 9.355481 4.618691 6.872267 6.274967 1.094325 10.461639 7.020470 2.476093 2.474169 9.561116 9.559191 3.601111 8.076175 1.773803 1.773717 0.000000 7.498415 7.072487 7.143930 2.691717 4.855349 4.709788 6.677341 8.517628 2.166744 6.124233 4.042164 5.999309 9.470910 1.095306 7.008485 8.722462 8.898006 3.062369 2.496828 7.014307 2.555296 9.507156 9.345357 10.487255 0.000000 7.100197 7.508181 7.150993 2.692139 4.861104 4.723712 6.690974 8.526528 2.166757 6.133677 4.050632 6.014817 9.472962 1.095365 7.026421 8.912420 8.731986 2.498360 3.061475 7.018298 2.544576 9.339871 9.510230 10.490825 1.769778 0.000000 6.992436 6.987874 8.053423 3.364845 5.709447 4.902564 7.171207 9.360570 2.158009 6.875772 4.622886 6.243484 10.457587 1.094351 6.982050 9.570244 9.561841 2.472069 2.470272 8.073478 3.606710 10.474347 10.483940 11.428395 1.773578 1.773541 0.000000 2.687368 2.687354 4.685574 5.627920 4.647829 3.319150 2.458184 4.656236 6.037180 3.807540 4.364331 2.120265 6.145960 7.551987 1.096774 4.321108 4.292071 5.817533 5.794996 5.651102 6.433053 6.681007 6.700683 6.446137 7.980908 7.998878 8.041698 0.000000 0.2591613 0.1685202 0.1470490 -10.01285 -10.00708 -9.99348 -9.98324 -9.93402 -9.92412 -9.89811 -9.89130 -0.97149 -0.89149 -0.86847 -0.82831 -0.81374 -0.73699 -0.70508 -0.68965 -0.63441 -0.63145 -0.61103 -0.57595 -0.57181 -0.56178 -0.51434 -0.49464 -0.46357 -0.44043 -0.43479 -0.42607 -0.41962 -0.41117 -0.40113 -0.36962 -0.36412 -0.35476 -0.34653 -0.34442 -0.33781 -0.32902 -0.32342 -0.31327 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22.46271 22.52839 22.53939 22.59820 22.62833 22.63716 31.46889 31.49525 31.51264 31.55612 31.56390 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 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2.351510 2.449644 0.000000 4.033145 4.033803 2.356099 4.110949 2.446567 2.433542 0.000000 6.529192 6.530450 1.473739 6.037864 3.730420 5.087701 2.834681 0.000000 5.556172 5.555372 6.037505 1.473764 3.730261 2.826519 5.079749 7.327578 0.000000 5.119270 5.119738 1.365729 3.560762 1.370607 2.751482 1.389063 2.508577 4.819384 0.000000 4.739897 4.739125 3.565027 1.364998 1.376054 1.383744 2.745952 4.823360 2.504698 2.314875 0.000000 3.099728 3.099578 3.558633 3.549470 2.731067 1.357145 1.362180 4.194918 4.181833 2.308333 2.299168 0.000000 8.011942 8.021720 2.469499 7.124313 4.786561 6.489459 4.343966 1.537880 8.503409 3.781043 6.034113 5.694631 0.000000 7.001910 6.989343 7.124163 2.469245 4.786509 4.336339 6.482150 8.503531 1.538177 6.029604 3.778667 5.682307 9.545325 0.000000 2.210329 2.210391 4.759655 4.830156 4.241101 2.480317 2.403566 5.042706 5.145594 3.667272 3.709414 1.511506 6.580411 6.683616 0.000000 6.504839 5.979029 2.117133 6.296751 4.091349 5.118041 2.807699 1.106572 7.503622 2.818749 5.034755 4.109991 2.188633 8.744646 4.770515 0.000000 5.958879 6.480883 2.115955 6.288601 4.085108 5.101960 2.787870 1.106293 7.492739 2.808750 5.024234 4.090307 2.188892 8.740843 4.747318 1.772509 0.000000 4.865044 5.499699 6.295093 2.116611 4.090106 2.799131 5.108982 7.502297 1.106480 5.030356 2.813419 4.095915 8.743425 2.190473 4.881895 7.725056 7.504395 0.000000 5.468129 4.840975 6.286187 2.115314 4.083191 2.775353 5.090285 7.490476 1.106177 5.018414 2.801592 4.072335 8.738563 2.190704 4.854201 7.503453 7.695204 1.770636 0.000000 7.037049 7.036899 1.021562 4.719371 2.464953 4.659340 3.264070 2.172101 6.161777 2.032547 3.828654 4.339436 2.574623 7.066922 5.648798 2.890529 2.897778 6.515356 6.510222 0.000000 6.498552 6.498399 4.717985 1.021432 2.463710 3.259966 4.652982 6.160576 2.173287 3.822215 2.033507 4.331245 7.065539 2.576071 5.705778 6.515557 6.510469 2.890695 2.899338 4.536220 0.000000 8.263929 8.666857 2.750920 7.184429 4.899595 6.762766 4.776122 2.196567 8.591295 4.058833 6.188070 6.080962 1.105890 9.547891 7.054862 3.113883 2.552349 8.782720 8.960345 2.608250 7.035553 0.000000 8.670748 8.293182 2.751415 7.190961 4.904235 6.774582 4.787608 2.196788 8.600234 4.065390 6.196119 6.094059 1.105966 9.550669 7.070502 2.552410 3.114158 8.973793 8.793432 2.599463 7.039564 1.795469 0.000000 8.433940 8.443358 3.424367 8.102413 5.764161 7.264710 4.971170 2.177222 9.444259 4.648019 6.949702 6.332179 1.103542 10.546742 7.024393 2.519504 2.520322 9.637939 9.630992 3.659080 8.103426 1.785214 1.784975 0.000000 7.744539 7.288462 7.183590 2.750172 4.898869 4.767484 6.754464 8.590552 2.196503 6.182246 4.056282 6.067752 9.547016 1.105967 7.147763 8.782816 8.961719 3.114987 2.554083 7.036589 2.610148 9.594118 9.424263 10.571100 0.000000 7.325510 7.748176 7.190490 2.750552 4.903789 4.781435 6.768255 8.600076 2.196921 6.191269 4.064007 6.083613 9.550423 1.106060 7.166920 8.974709 8.795264 2.554740 3.115387 7.040221 2.599243 9.424891 9.593950 10.576464 1.795610 0.000000 7.265064 7.253435 8.102076 3.424050 5.763957 4.962760 7.256769 9.444237 2.177263 6.945385 4.644661 6.318610 10.546594 1.103460 7.140890 9.639108 9.633241 2.521257 2.522343 8.104653 3.660401 10.571864 10.576545 11.525489 1.785571 1.785333 0.000000 2.717018 2.716969 4.664718 5.679528 4.694464 3.378620 2.435350 4.619793 6.145949 3.821686 4.446665 2.147947 6.129092 7.679326 1.096740 4.249781 4.225206 5.908874 5.882342 5.640048 6.479179 6.676505 6.692229 6.420090 8.102614 8.122111 8.189131 0.000000 0.2386139 0.1624664 0.1446489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32202 LenC2= 6063 LenP2D= 19815. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.37D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -608.235440275289 -608.289229953239 -0.053789677950 -608.486285485060 -0.197055531821 -608.488026511365 -0.001741026304 -608.494277186512 -0.006250675148 -608.496145955186 -0.001868768674 -608.496198359197 -0.000052404011 -608.496208414426 -0.000010055229 -608.496208991304 -0.000000576879 -608.496209073703 -0.000000082399 -608.496209086799 -0.000000013096 -608.496209087769 -0.000000000970 -608.496209088012 -0.000000000243 -608.496209088025 -0.000000000013 -608.496209088014 0.000000000011 -608.496209088 15 5.905461443000e+02 -3.251560219672e+03 1.130317747659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889720. IVT= 115794 IEndB= 115794 NGot= 402653184 MDV= 275631045 LenX= 275631045 LenY= 275598920 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.99765699e-01 1.46430597e+00 2.21385450e-03 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 53 53 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004533364 -0.003892329 0.023773975 0.004647678 -0.003934305 -0.023756693 0.028247567 -0.001522270 0.000121766 -0.046326822 -0.018466004 -0.000425790 -0.014868281 0.016370965 -0.000112357 0.011651874 -0.015244265 -0.000061996 -0.011270043 -0.023115345 -0.000092744 -0.008520595 -0.007197965 0.000139640 0.017932487 -0.005092853 -0.000185858 -0.031540327 0.024339973 0.000077021 0.048636899 0.049882660 0.000341397 0.010015518 -0.009358425 0.000131593 -0.004087244 0.004723830 -0.000056996 0.003321247 0.005981491 0.000041047 -0.013948926 -0.007813675 -0.000057848 0.001528534 -0.006682746 -0.003827706 0.001904523 -0.006605359 0.003487036 0.000926792 -0.007166780 0.003815472 0.000539713 -0.007164866 -0.003378340 0.001769233 0.006552945 0.000007358 -0.003145257 0.005296574 -0.000002758 -0.001466907 0.003585424 0.006218903 -0.001649521 0.003778720 -0.006106119 -0.004674532 -0.002702869 -0.000014821 0.000093305 0.003872441 -0.006263934 0.000178259 0.004135089 0.006162827 0.005377906 -0.001039655 0.000037642 0.000193559 -0.001520403 -0.000011717 0.049882660 0.012939792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -608.510984492724 -608.511005095571 -0.000020602846 -608.511003474053 0.000001621518 -608.511011094322 -0.000007620269 -608.511012026887 -0.000000932565 -608.511012045603 -0.000000018716 -608.511012051924 -0.000000006322 -608.511012053127 -0.000000001202 -608.511012053192 -0.000000000065 -608.511012053205 -0.000000000013 -608.511012053 10 5.897786288605e+02 -3.228164256303e+03 1.119183147793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889720. IVT= 115794 IEndB= 115794 NGot= 402653184 MDV= 275631045 LenX= 275631045 LenY= 275598920 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= 15931 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 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 -14.031232 -14.028849 -14.003091 -13.999834 -13.997864 -10.011566 -10.009806 -9.992534 -9.989132 -9.941005 -9.936598 -9.903851 -9.900728 -0.951985 -0.889936 -0.863893 -0.815440 -0.798894 -0.718819 -0.702788 -0.690694 -0.628429 -0.623421 -0.606820 -0.575932 -0.572000 -0.558480 -0.506499 -0.493430 -0.460730 -0.432697 -0.432403 -0.422437 -0.414451 -0.402979 -0.395931 -0.358861 -0.356414 -0.352357 -0.347677 -0.345839 -0.340431 -0.336374 -0.323910 -0.310829 -0.301803 -0.287528 -0.241194 -0.228564 -0.228411 -0.218804 -0.217183 -0.213046 -0.207912 -0.205972 -0.100248 -0.095984 -0.038223 -0.019942 0.033200 0.033317 0.041777 0.062681 0.064907 0.065351 0.068446 0.072252 0.080778 0.083353 0.091215 0.103851 0.109239 0.122794 0.131354 0.137588 0.149898 0.153732 0.159845 0.162199 0.164036 0.184810 0.190953 0.191649 0.199234 0.205653 0.205783 0.208352 0.245799 0.256323 0.264325 0.267497 0.269055 0.271688 0.277288 0.279063 0.287017 0.296172 0.312869 0.318276 0.322935 0.324619 0.341239 0.352995 0.360197 0.360969 0.369793 0.402382 0.406610 0.411895 0.429456 0.435949 0.449427 0.482090 0.494720 0.502568 0.548311 0.560287 0.576314 0.582800 0.606152 0.615860 0.626556 0.652943 0.662759 0.695065 0.696926 0.713522 0.724294 0.737180 0.749751 0.794403 0.805740 0.808982 0.839104 0.842998 0.854624 0.873961 0.882417 0.886414 0.904480 0.906310 0.949825 0.963910 0.995950 1.051205 1.056911 1.060535 1.073307 1.077539 1.086493 1.099322 1.102501 1.125230 1.135881 1.171129 1.196171 1.262882 1.300004 1.336904 1.405884 1.440018 1.481691 1.498656 12.174661 12.965373 22.388861 22.440936 22.455137 22.523336 22.529019 22.581069 22.614483 22.618888 31.469288 31.492886 31.511671 31.551376 31.562451 22.045298 22.045241 22.045265 22.045568 22.044985 15.957088 15.956975 15.956252 15.959566 15.959616 15.959498 15.956921 15.956928 1.800125 1.914848 1.920585 2.003302 2.098713 1.190420 1.519070 1.510904 0.465090 1.206627 1.666722 1.488646 1.463240 1.370272 1.596964 1.483829 1.653253 1.032910 1.354312 0.959704 1.453711 1.031485 1.506442 0.971571 1.109697 1.144447 1.180520 1.303291 1.226427 1.218214 1.086138 1.927047 1.252608 1.258807 0.589705 0.651626 0.704768 0.570158 1.863919 1.812543 1.673777 1.763675 1.232779 1.445837 1.975776 1.554266 0.288965 0.320579 0.333369 0.227484 0.464409 1.209190 0.932172 0.897072 2.059086 1.091592 1.060597 1.474296 1.360260 0.976749 1.183071 1.456808 1.325184 1.084098 1.047374 1.151164 1.016021 1.871788 1.776346 1.229319 1.213566 1.666834 1.679587 1.376949 1.060274 1.852284 1.391187 1.345702 1.688328 1.550757 1.136512 1.376328 1.571952 2.095605 2.333264 1.201403 1.980694 1.741852 1.970750 1.720367 1.491924 1.602860 2.185814 2.926571 1.452953 1.365310 2.597649 2.619540 2.483404 2.210785 2.538886 3.554360 3.751536 2.064506 2.062041 2.244951 2.153777 2.128916 2.180731 1.755136 2.070737 2.142425 2.051919 1.923553 1.917511 2.315810 1.660716 2.562010 1.254543 2.056956 1.183405 2.489363 2.699804 2.737731 3.014253 2.930001 1.365390 2.743404 3.016440 2.954675 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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 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.03892 0.95629 0.99727 1.03317 0.78295 0.74016 0.80071 0.43922 0.03427 0.03483 0.02024 1.03892 0.95628 0.99590 1.03358 0.78391 0.73827 0.80127 0.44062 0.03422 0.03487 0.02030 1.15911 0.83119 0.82357 0.70478 0.95457 0.98221 1.18610 0.07602 0.15109 0.46357 1.15911 0.83119 0.82373 0.70605 0.95869 0.97949 1.18450 0.07123 0.15650 0.46337 1.15965 0.83044 0.87627 0.72786 0.90626 1.10814 0.94389 -0.07502 0.31216 0.32751 1.15970 0.83034 0.88312 0.74155 1.10648 0.92466 0.91738 0.22397 -0.07078 0.30998 1.15972 0.83033 0.88328 0.74758 1.04119 0.98418 0.91494 0.12381 0.08947 0.32212 1.17431 0.81434 0.73494 0.60440 0.78745 0.87742 0.96780 0.03303 0.09376 0.21736 1.17431 0.81433 0.73478 0.60829 0.74890 0.91476 0.96994 0.03721 0.07993 0.21992 1.17441 0.81429 0.78380 0.22690 0.87916 0.87811 0.78305 0.00115 0.21650 0.18747 1.17441 0.81428 0.78433 0.22605 0.87921 0.87999 0.78256 0.06340 0.14915 0.18703 1.17445 0.81418 0.78205 0.27371 0.87524 0.90185 0.75959 0.14743 -0.20698 0.21387 1.17422 0.81436 0.72245 0.70030 0.88553 0.90355 0.92558 0.16554 0.20869 0.21643 1.17422 0.81436 0.72237 0.70038 0.90967 0.88010 0.92469 0.21134 0.16534 0.21545 1.17467 0.81394 0.71007 1.09629 0.88768 0.87867 0.71770 0.32041 0.17108 0.24428 0.51243 0.25188 0.51235 0.25113 0.51213 0.24793 0.51201 0.24675 0.49061 0.18173 0.49102 0.18317 0.50932 0.26800 0.50937 0.26865 0.50876 0.25852 0.50944 0.26908 0.50950 0.26991 0.50876 0.25788 0.50309 0.11702 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 I I N N N N N C C C C C C C C H H H H H H H H H H H H H 0.121974 0.121868 -0.332205 -0.333864 -0.117175 -0.026387 -0.096621 -0.304812 -0.302369 0.055160 0.059602 0.264629 -0.716641 -0.717920 -1.014783 0.235688 0.236513 0.239936 0.241247 0.327657 0.325815 0.222682 0.221971 0.232720 0.221477 0.220581 0.233364 0.379891 0.00000 -6.61515675e-01 1.70538757e+00 3.77435120e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6814 4.3347 0.0010 4.6493 -98.0659 -118.6740 -119.7310 5.5616 0.0300 0.0138 14.0911 -6.5170 -7.5741 5.5616 0.0300 0.0138 -137.6506 326.3112 -0.2876 -33.3586 133.3172 -0.1800 -24.8622 86.5242 -0.0259 0.1389 -3707.0635 -4115.5820 -958.0313 348.2296 1.6104 357.9569 0.6746 1.2564 0.2369 -1300.6821 -837.4555 -806.6641 0.4161 0.8625 58.2176 0 -608.5110121 7.911E-9 2.673E-4 10.4763919,-4.8452498,-5.6311421,4.1349469,0.0222864,0.0102541 C01 [X(C8H13I2N5)] -0.6615157 1.7053876 0.0003774 @ 0.000013473 -0.000031280 -0.000183139 0.000015927 -0.000032124 0.000186797 0.000080703 0.000198332 -0.000007043 -0.000675041 0.000204563 -0.000011500 0.000332402 -0.000542856 -0.000022434 -0.000432896 -0.000457905 -0.000040515 -0.000587630 -0.000414750 -0.000032812 -0.000400812 -0.000137049 -0.000020156 0.000950423 -0.000089651 0.000008380 0.000680906 0.000609947 0.000022570 -0.000713360 0.000459902 0.000033133 0.000752339 0.000570854 0.000070013 0.000191926 -0.000115022 -0.000003594 -0.000291960 -0.000260107 -0.000004997 0.000140747 -0.000141990 -0.000022403 0.000039854 0.000093461 0.000080240 0.000023480 0.000102809 -0.000059826 -0.000099559 0.000085024 -0.000071215 -0.000096698 0.000084158 0.000062712 -0.000132251 -0.000122677 0.000012325 0.000230294 -0.000084230 -0.000000123 -0.000026183 -0.000052991 -0.000105442 -0.000021420 -0.000053454 0.000102357 0.000044729 0.000130549 0.000000876 0.000066787 -0.000063064 0.000108169 0.000061424 -0.000065077 -0.000102243 -0.000067535 0.000110235 0.000000392 -0.000080068 0.000014393 -0.000000522 419.92804 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035052 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13I2N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.92804 0 1 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28484.inp" -scrdir="/scratch/" chk=000035052-Freq.chk nprocshared=8 mem=31GB #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 000035052 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 28 127 127 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000947 0.000289 0.026151 0.007329 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.177716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.6914743306 178 402 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.92804 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.683728 0.000000 6.216221 6.217331 0.000000 5.581021 5.579653 4.678448 0.000000 5.475794 5.475629 2.339822 2.339937 0.000000 3.520009 3.519404 4.117195 2.351510 2.449644 0.000000 4.033145 4.033802 2.356099 4.110948 2.446567 2.433541 0.000000 6.529192 6.530450 1.473739 6.037864 3.730420 5.087700 2.834681 0.000000 5.556172 5.555372 6.037505 1.473764 3.730262 2.826520 5.079749 7.327578 0.000000 5.119269 5.119738 1.365730 3.560761 1.370607 2.751481 1.389063 2.508577 4.819384 0.000000 4.739897 4.739124 3.565027 1.364998 1.376055 1.383744 2.745951 4.823360 2.504698 2.314874 0.000000 3.099728 3.099578 3.558634 3.549470 2.731067 1.357144 1.362180 4.194918 4.181833 2.308333 2.299167 0.000000 8.011942 8.021720 2.469499 7.124313 4.786561 6.489459 4.343966 1.537880 8.503410 3.781044 6.034113 5.694631 0.000000 7.001910 6.989343 7.124163 2.469245 4.786509 4.336339 6.482150 8.503531 1.538177 6.029603 3.778667 5.682306 9.545325 0.000000 2.210330 2.210390 4.759655 4.830156 4.241101 2.480317 2.403565 5.042706 5.145595 3.667271 3.709414 1.511506 6.580410 6.683616 0.000000 6.504839 5.979029 2.117133 6.296750 4.091349 5.118040 2.807699 1.106572 7.503622 2.818750 5.034755 4.109991 2.188633 8.744646 4.770515 0.000000 5.958880 6.480884 2.115955 6.288602 4.085108 5.101960 2.787871 1.106293 7.492739 2.808750 5.024235 4.090307 2.188892 8.740843 4.747318 1.772509 0.000000 4.865044 5.499698 6.295094 2.116612 4.090107 2.799131 5.108982 7.502297 1.106479 5.030356 2.813420 4.095915 8.743426 2.190473 4.881895 7.725056 7.504396 0.000000 5.468129 4.840975 6.286187 2.115315 4.083191 2.775354 5.090285 7.490476 1.106178 5.018414 2.801592 4.072334 8.738563 2.190703 4.854201 7.503453 7.695204 1.770636 0.000000 7.037049 7.036899 1.021562 4.719370 2.464953 4.659340 3.264071 2.172102 6.161778 2.032547 3.828654 4.339437 2.574623 7.066922 5.648798 2.890529 2.897779 6.515357 6.510222 0.000000 6.498552 6.498399 4.717985 1.021433 2.463710 3.259967 4.652982 6.160576 2.173288 3.822215 2.033508 4.331245 7.065539 2.576070 5.705779 6.515557 6.510469 2.890696 2.899339 4.536220 0.000000 8.263929 8.666857 2.750921 7.184429 4.899595 6.762766 4.776123 2.196567 8.591295 4.058833 6.188070 6.080963 1.105890 9.547891 7.054862 3.113883 2.552348 8.782721 8.960346 2.608250 7.035553 0.000000 8.670748 8.293182 2.751415 7.190961 4.904235 6.774582 4.787609 2.196788 8.600235 4.065391 6.196119 6.094059 1.105965 9.550669 7.070501 2.552409 3.114158 8.973794 8.793432 2.599463 7.039565 1.795469 0.000000 8.433940 8.443358 3.424367 8.102413 5.764162 7.264710 4.971171 2.177222 9.444259 4.648020 6.949703 6.332180 1.103542 10.546742 7.024393 2.519504 2.520322 9.637940 9.630993 3.659080 8.103427 1.785214 1.784975 0.000000 7.744539 7.288461 7.183590 2.750172 4.898870 4.767484 6.754464 8.590553 2.196503 6.182247 4.056282 6.067752 9.547016 1.105967 7.147763 8.782816 8.961719 3.114987 2.554083 7.036589 2.610149 9.594119 9.424264 10.571101 0.000000 7.325510 7.748176 7.190491 2.750552 4.903789 4.781436 6.768255 8.600076 2.196921 6.191269 4.064008 6.083613 9.550424 1.106060 7.166920 8.974709 8.795264 2.554740 3.115386 7.040221 2.599243 9.424891 9.593951 10.576465 1.795610 0.000000 7.265063 7.253434 8.102076 3.424049 5.763957 4.962759 7.256768 9.444236 2.177262 6.945384 4.644661 6.318609 10.546594 1.103460 7.140890 9.639107 9.633241 2.521256 2.522343 8.104653 3.660401 10.571864 10.576545 11.525489 1.785571 1.785332 0.000000 2.717018 2.716969 4.664719 5.679528 4.694464 3.378620 2.435350 4.619793 6.145949 3.821686 4.446665 2.147947 6.129092 7.679326 1.096740 4.249782 4.225206 5.908874 5.882342 5.640048 6.479179 6.676505 6.692230 6.420091 8.102614 8.122112 8.189131 0.000000 C8H13I2N5 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 0 419.92804 AuxInfo=1/0/N:13,14,8,9,15,12,10,11,1,2,3,4,7,6,5/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:28IINNN2N2N2CCC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;;;s3;s4;s3s5s7;s4s5s6;s6s7;s8;s9;s1s2s12;s8;s8;s9;s9;s3;s4;s13;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386139 0.1624664 0.1446489 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= 32202 LenC2= 6063 LenP2D= 19815. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 178 RedAO= T EigKep= 2.37D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -608.271048194111 -608.311718442259 -0.040670248148 -608.494633294307 -0.182914852048 -608.497005158566 -0.002371864259 -608.509605062422 -0.012599903856 -608.510944359668 -0.001339297246 -608.510981688883 -0.000037329215 -608.510992240227 -0.000010551344 -608.510992625639 -0.000000385412 -608.510992814377 -0.000000188739 -608.510992836059 -0.000000021682 -608.510992838554 -0.000000002495 -608.510992839339 -0.000000000785 -608.510992839389 -0.000000000050 -608.510992839375 0.000000000014 -608.510992839 15 5.897787525643e+02 -3.228165041431e+03 1.119183821696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890368. IVT= 116442 IEndB= 116442 NGot= 4160749568 MDV= 4033726781 LenX= 4033726781 LenY= 4033694656 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749106 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782415. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.78D-15 1.15D-09 XBig12= 3.46D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.78D-15 1.15D-09 XBig12= 1.47D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 7.78D-15 1.15D-09 XBig12= 4.98D-01 7.46D-02. 84 vectors produced by pass 3 Test12= 7.78D-15 1.15D-09 XBig12= 3.40D-04 2.18D-03. 57 vectors produced by pass 4 Test12= 7.78D-15 1.15D-09 XBig12= 3.44D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 7.78D-15 1.15D-09 XBig12= 3.69D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.15D-09 XBig12= 4.89D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.005 -18.019 187.037 0.107 -0.077 157.614 335.670 -41.519 317.250 0.283 -0.178 291.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042.300S Mon May 8 13:20:15 2017 -14.03122 -14.02883 -14.00309 -13.99982 -13.99786 -10.01155 -10.00979 -9.99253 -9.98912 -9.94101 -9.93660 -9.90385 -9.90073 -0.95198 -0.88993 -0.86389 -0.81543 -0.79889 -0.71881 -0.70279 -0.69069 -0.62841 -0.62341 -0.60682 -0.57593 -0.57199 -0.55847 -0.50649 -0.49342 -0.46072 -0.43269 -0.43240 -0.42244 -0.41445 -0.40297 -0.39592 -0.35885 -0.35641 -0.35235 -0.34767 -0.34584 -0.34043 -0.33637 -0.32391 -0.31082 -0.30180 -0.28752 -0.24118 -0.22855 -0.22840 -0.21878 -0.21718 -0.21304 -0.20790 -0.20596 -0.10023 -0.09598 -0.03821 -0.01993 0.03322 0.03330 0.04179 0.06260 0.06495 0.06535 0.06844 0.07225 0.08079 0.08335 0.09121 0.10386 0.10925 0.12278 0.13137 0.13760 0.14990 0.15373 0.15985 0.16220 0.16403 0.18482 0.19097 0.19165 0.19924 0.20566 0.20580 0.20837 0.24594 0.25633 0.26433 0.26750 0.26907 0.27171 0.27730 0.27909 0.28706 0.29620 0.31287 0.31834 0.32295 0.32463 0.34132 0.35300 0.36014 0.36103 0.36982 0.40238 0.40665 0.41194 0.42945 0.43595 0.44942 0.48208 0.49474 0.50262 0.54832 0.56030 0.57632 0.58283 0.60616 0.61588 0.62657 0.65295 0.66281 0.69506 0.69703 0.71351 0.72430 0.73720 0.74961 0.79441 0.80573 0.80903 0.83873 0.84297 0.85463 0.87397 0.88242 0.88642 0.90453 0.90630 0.94982 0.96391 0.99597 1.05121 1.05691 1.06054 1.07331 1.07754 1.08650 1.09933 1.10251 1.12525 1.13592 1.17114 1.19617 1.26292 1.30002 1.33699 1.40589 1.44014 1.48176 1.49868 12.17469 12.96540 22.38887 22.44095 22.45515 22.52334 22.52901 22.58107 22.61449 22.61888 31.46930 31.49290 31.51168 31.55138 31.56246 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 I I N N N N N C C C C C C C C H H H H H H H H H H H H H 0.122011 0.121905 -0.332268 -0.333906 -0.117347 -0.026438 -0.096737 -0.304846 -0.302452 0.055484 0.059599 0.264711 -0.716634 -0.717910 -1.014783 0.235709 0.236539 0.239958 0.241271 0.327649 0.325796 0.222679 0.221969 0.232716 0.221481 0.220585 0.233368 0.379890 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 I I N N N N N C C C C C C C C 0.122011 0.121905 -0.004618 -0.008110 -0.117347 -0.026438 -0.096737 0.167402 0.178777 0.055484 0.059599 0.264711 -0.039270 -0.042476 -0.634892 0.00000 1.76410907e+00 4.83837089e-01 -9.40233920e-04 2.02004994e+02 -1.80186466e+01 1.87037041e+02 1.06940729e-01 -7.66724866e-02 1.57613913e+02 -6.6230 -4.6997 -0.0007 -0.0007 -0.0004 3.5950 8.8676 18.6568 25.6977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0314 18.4336 25.6942 51.1879 63.3796 73.7274 77.7390 107.2014 130.5400 154.0735 178.1981 203.2884 213.2310 221.5211 262.3345 271.5005 296.7361 343.2141 369.8448 495.0845 508.8050 530.1386 547.2702 587.9258 602.0001 670.6072 715.4465 716.7525 719.2167 794.9527 796.3048 810.8628 885.1627 891.4150 922.2022 997.7956 1023.1882 1063.0732 1087.9579 1136.8088 1144.7664 1145.0453 1148.1178 1171.1240 1172.3654 1258.1875 1261.6655 1264.7770 1268.8709 1339.3127 1350.2925 1379.7734 1395.7808 1397.7989 1419.6550 1453.1845 1477.6247 1477.9438 1478.1519 1480.6226 1488.4180 1498.6382 1501.3286 1552.8305 1593.0574 2982.6041 2982.7419 2992.2382 2995.2728 3034.2231 3036.6399 3078.2848 3078.7762 3093.7142 3094.8728 3147.7888 3560.3415 3561.7554 5.0284 3.1153 2.2840 8.4981 5.2728 2.3811 4.6112 10.0404 2.6041 8.0413 5.3161 10.4201 2.3135 5.0230 1.2428 1.5979 3.7092 3.8120 3.4881 6.0529 6.2477 1.1342 1.2159 5.3160 8.0014 7.1778 9.9997 4.9652 9.7368 1.1140 1.1129 10.8776 2.3138 10.3570 1.9253 2.9978 5.1223 2.6349 3.0055 1.0587 1.5189 1.5255 3.1258 2.8987 1.5222 2.3014 1.1044 1.0979 4.4817 1.4301 1.7014 3.0388 1.2463 1.2411 1.5871 6.2559 1.0566 1.1839 1.0574 1.0590 1.7090 1.0876 1.1647 5.4649 6.9923 1.0370 1.0369 1.0590 1.0593 1.1038 1.1036 1.1015 1.1015 1.0984 1.0983 1.0868 1.0770 1.0771 0.0002 0.0006 0.0009 0.0131 0.0125 0.0076 0.0164 0.0680 0.0261 0.1125 0.0995 0.2537 0.0620 0.1452 0.0504 0.0694 0.1924 0.2646 0.2811 0.8741 0.9530 0.1878 0.2146 1.0826 1.7085 1.9019 3.0157 1.5029 2.9675 0.4148 0.4158 4.2139 1.0681 4.8489 0.9647 1.7585 3.1595 1.7545 2.0960 0.8061 1.1728 1.1784 2.4276 2.3424 1.2326 2.1465 1.0358 1.0348 4.2514 1.5114 1.8278 3.4085 1.4306 1.4287 1.8846 7.7836 1.3592 1.5237 1.3613 1.3679 2.2307 1.4392 1.5467 7.7638 10.4552 5.4354 5.4355 5.5863 5.5996 5.9871 5.9957 6.1496 6.1515 6.1939 6.1980 6.3447 8.0434 8.0510 0.0001 0.0051 0.0001 1.6196 0.5620 4.4084 0.7096 0.3445 0.0783 0.6448 0.3686 2.0630 0.0193 0.6924 0.0224 1.2537 0.5933 2.9248 0.4565 19.6161 148.1842 0.3531 122.1203 2.6411 48.6031 7.2531 0.4861 1.7652 73.1657 3.0537 3.1573 4.5823 4.8101 5.5029 0.7583 5.8786 4.7847 1.2404 1.7237 50.7331 2.3293 1.9979 1.7435 17.5276 45.2965 6.1702 0.0280 0.0605 0.1039 111.3140 8.0656 237.7486 30.8289 20.9509 28.6621 25.2532 20.2713 89.6804 22.1813 82.5946 235.1086 57.2071 5.6999 1559.3849 158.1801 32.5131 33.5269 25.4905 21.0012 8.2722 5.3730 43.8513 56.4253 30.4963 28.0322 3.2462 45.0410 88.4087 53 53 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.08 0.00 0.05 -0.08 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.36 0.00 0.00 -0.09 0.00 0.00 -0.05 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