Gaussian 09 GINC-KIMIK2032 CBGUSER 000222702 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.11519999999996 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3404.inp" -scrdir="/scratch/" chk=000222702.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 000222702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 14 8 10 6 10 15 8 10 19 13 14 7 8 9 11 12 16 17 18 13 20 14 21 22 23 1.2019 1.205 1.4924 1.4085 1.0102 1.4162 1.4419 1.0172 1.3592 1.3563 1.5217 1.5734 1.5258 1.403 1.399 1.0983 1.0982 1.1013 1.4028 1.0934 1.4067 1.0872 1.0973 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 8 8 10 13 3 3 3 7 7 8 6 6 11 1 1 4 6 6 6 16 16 17 2 2 3 7 7 13 7 7 14 5 5 11 5 5 12 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 15 15 10 19 19 14 7 8 9 8 9 9 11 12 12 4 6 6 16 17 18 17 18 18 3 4 4 13 20 20 14 21 21 11 22 22 12 23 23 113.1401 121.8544 123.2912 112.5634 124.7221 122.6996 117.8086 112.4783 101.6656 111.4698 110.5054 110.6672 109.7151 118.9571 122.1423 118.8777 124.8647 128.6844 106.4439 111.6709 112.3298 111.135 107.445 106.8622 107.1063 127.7477 126.114 106.1355 118.8897 120.9589 120.1442 118.6646 121.8562 119.4746 122.772 116.0677 121.1603 122.9865 116.0746 120.9389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 15 15 15 6 6 15 15 10 10 19 19 8 8 19 19 14 14 13 13 3 3 8 8 9 9 3 3 7 7 9 9 3 3 3 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 8 9 7 8 9 2 4 2 4 1 6 1 6 2 3 2 3 11 22 12 23 11 12 11 12 11 12 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 13 20 13 20 14 21 14 21 5 22 5 22 5 23 5 23 120.2233 2.0253 -114.8047 -74.2423 167.5596 50.7297 178.1816 -2.4106 12.8861 -167.7061 178.557 -0.549 -2.8217 178.0723 -178.78 1.7997 2.5666 -176.8537 -0.3387 179.6168 0.3528 -179.6177 -160.953 20.8118 -48.0997 133.665 73.6366 -104.5987 -179.8952 -0.8349 60.4995 -120.4401 -61.7968 117.2636 -70.2323 50.5618 170.5421 55.7445 176.5386 -63.4811 177.9445 -61.2615 58.7189 -178.17 2.8062 0.1236 -178.9002 178.1256 -2.6659 -0.111 179.0974 0.1055 -179.8478 179.1375 -0.8158 -0.1325 179.8366 -179.3602 0.6089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4941 LenP2D= 17398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.45D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00419 0.00530 0.00821 0.01257 0.01312 0.01383 0.01978 0.02044 0.02057 0.02069 0.02094 0.02113 0.02209 0.02672 0.04404 0.04846 0.05665 0.05699 0.06739 0.08091 0.12833 0.14375 0.15722 0.15908 0.15989 0.15998 0.16000 0.16005 0.16033 0.16256 0.18290 0.22020 0.22764 0.23280 0.24061 0.24705 0.25001 0.25312 0.26236 0.28895 0.31035 0.31534 0.33545 0.33874 0.33966 0.33992 0.34029 0.34476 0.35179 0.37505 0.40596 0.41111 0.42569 0.43927 0.44898 0.45557 0.45624 0.46336 0.51824 0.52738 0.83426 1.02888 RFO step: Lambda=-6.56566618D-07. 1 2 3 0.00227696 0.00000243 0.00000000 0.00000212 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.36446 2.36422 2.78724 2.62626 1.92440 2.63377 2.71084 1.92834 2.58450 2.57930 2.91170 2.96782 2.93395 2.67977 2.67345 2.08658 2.08519 2.08224 2.66747 2.06680 2.67303 2.06729 2.07045 2.07101 1.99524 2.16690 2.11313 1.98012 2.17584 2.12659 2.03428 1.97392 1.76387 1.94953 1.91080 1.94755 1.90874 2.09961 2.12923 2.05430 2.22827 2.20399 1.85085 1.92408 1.92369 1.92481 1.90354 1.89476 1.89233 2.24967 2.19976 1.83372 2.07816 2.11476 2.08984 2.07974 2.11127 2.09208 2.16057 2.01913 2.10348 2.15910 2.02083 2.10325 2.03105 -0.00965 -2.03761 -1.24460 2.99788 0.96993 3.11816 -0.01483 0.10606 -3.02692 3.08504 -0.04381 -0.01872 3.13562 -3.09554 0.03777 0.00942 -3.14045 -0.01329 3.12545 0.00787 -3.13047 -3.11976 0.01244 -1.16766 1.96454 0.94785 -2.20313 -3.09806 0.03102 1.09862 -2.05549 -1.04019 2.08889 -1.20140 0.90088 2.98970 1.02736 3.12964 -1.06472 -3.13912 -1.03684 1.05199 -3.13488 0.03826 0.01571 -3.09434 3.13008 -0.02607 -0.02066 3.10637 0.00149 -3.13712 3.11200 -0.02661 0.00919 -3.13581 -3.11801 0.02018 0.00006 0.00029 -0.00015 -0.00004 0.00005 -0.00006 -0.00010 0.00005 0.00000 0.00007 0.00000 0.00014 -0.00002 0.00003 0.00005 0.00004 0.00005 0.00001 0.00006 -0.00001 -0.00002 0.00005 0.00000 0.00000 0.00002 -0.00006 0.00004 0.00002 -0.00008 0.00006 -0.00006 -0.00007 -0.00001 0.00005 0.00002 0.00003 -0.00002 0.00023 -0.00019 -0.00004 -0.00001 0.00006 -0.00005 0.00007 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00006 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00006 0.00000 0.00010 0.00008 -0.00004 0.00008 -0.00003 -0.00004 -0.00002 -0.00002 0.00006 -0.00017 0.00018 -0.00001 -0.00008 -0.00005 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00018 -0.00001 0.00000 0.00002 0.00003 -0.00007 0.00000 -0.00001 0.00045 -0.00035 0.00005 0.00009 -0.00013 0.00004 -0.00013 0.00006 0.00006 -0.00014 0.00018 -0.00012 0.00001 0.00001 0.00005 -0.00004 0.00005 -0.00002 -0.00002 -0.00009 0.00011 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00059 0.00010 0.00005 -0.00077 -0.00126 -0.00131 -0.00045 0.00001 0.00084 0.00130 0.00029 0.00020 0.00020 0.00012 0.00031 -0.00014 0.00039 -0.00006 0.00002 0.00000 -0.00008 -0.00002 0.00246 0.00303 0.00269 0.00325 0.00282 0.00338 -0.00026 -0.00018 -0.00036 -0.00028 -0.00025 -0.00017 0.00044 0.00048 0.00059 0.00006 0.00010 0.00021 0.00042 0.00047 0.00057 0.00049 0.00065 -0.00005 0.00011 -0.00055 -0.00065 0.00000 -0.00009 0.00004 0.00006 -0.00012 -0.00010 0.00007 0.00001 0.00016 0.00010 0.00000 0.00027 -0.00052 -0.00017 0.00016 -0.00023 -0.00026 0.00014 0.00003 0.00014 -0.00008 0.00068 -0.00022 0.00006 0.00018 0.00016 0.00017 0.00008 0.00017 0.00001 -0.00003 0.00017 -0.00001 -0.00002 0.00012 -0.00038 0.00036 0.00008 -0.00045 0.00039 -0.00028 -0.00056 -0.00008 0.00040 -0.00036 0.00049 0.00005 0.00076 -0.00057 -0.00020 0.00003 0.00018 -0.00020 0.00058 -0.00025 0.00018 -0.00004 -0.00026 -0.00023 0.00004 -0.00012 0.00008 0.00003 0.00018 -0.00021 0.00009 0.00026 -0.00034 0.00018 0.00015 -0.00033 0.00016 0.00020 -0.00036 -0.00111 -0.00040 -0.00058 -0.00024 0.00048 0.00030 0.00003 0.00030 -0.00075 -0.00049 0.00023 -0.00021 -0.00029 -0.00073 0.00022 -0.00003 0.00070 0.00045 -0.00040 -0.00060 0.00004 -0.00018 0.00059 -0.00023 -0.00003 -0.00085 0.00010 -0.00072 -0.00008 0.00035 0.00076 0.00118 0.00036 0.00078 -0.00290 -0.00273 -0.00306 -0.00294 -0.00278 -0.00310 -0.00304 -0.00288 -0.00321 -0.00047 -0.00080 0.00032 -0.00001 0.00015 0.00056 -0.00064 -0.00023 0.00022 0.00043 0.00055 0.00076 0.00049 0.00072 0.00008 0.00031 0.00007 0.00027 -0.00042 -0.00009 0.00012 -0.00014 -0.00028 0.00010 0.00001 0.00012 -0.00002 0.00051 -0.00004 0.00005 0.00009 0.00012 0.00014 0.00004 0.00013 -0.00001 -0.00004 0.00014 0.00000 -0.00001 0.00010 -0.00035 0.00019 0.00006 -0.00045 0.00040 -0.00025 -0.00063 -0.00008 0.00039 0.00008 0.00014 0.00009 0.00085 -0.00070 -0.00015 -0.00010 0.00024 -0.00014 0.00045 -0.00007 0.00006 -0.00003 -0.00025 -0.00017 0.00001 -0.00007 0.00006 0.00002 0.00009 -0.00010 0.00008 0.00026 -0.00033 0.00016 0.00013 -0.00029 0.00014 0.00017 -0.00031 -0.00053 -0.00030 -0.00053 -0.00101 -0.00078 -0.00101 -0.00042 0.00031 0.00009 0.00082 0.00051 0.00000 -0.00009 -0.00061 0.00053 -0.00017 0.00109 0.00039 -0.00038 -0.00060 -0.00004 -0.00020 0.00305 0.00280 0.00265 0.00240 0.00292 0.00267 -0.00033 0.00017 0.00040 0.00090 0.00011 0.00061 -0.00246 -0.00225 -0.00247 -0.00288 -0.00267 -0.00289 -0.00262 -0.00241 -0.00263 0.00002 -0.00015 0.00027 0.00010 -0.00040 -0.00009 -0.00064 -0.00033 0.00026 0.00049 0.00043 0.00066 0.00055 0.00073 0.00024 0.00041 2.36452 2.36449 2.78682 2.62617 1.92452 2.63363 2.71055 1.92844 2.58451 2.57942 2.91168 2.96833 2.93391 2.67982 2.67354 2.08669 2.08533 2.08228 2.66761 2.06679 2.67299 2.06743 2.07045 2.07100 1.99534 2.16654 2.11332 1.98018 2.17540 2.12699 2.03403 1.97329 1.76379 1.94992 1.91089 1.94769 1.90884 2.10046 2.12854 2.05415 2.22818 2.20423 1.85071 1.92452 1.92362 1.92487 1.90351 1.89450 1.89216 2.24968 2.19969 1.83378 2.07817 2.11485 2.08974 2.07982 2.11153 2.09175 2.16073 2.01926 2.10319 2.15924 2.02100 2.10293 2.03052 -0.00995 -2.03813 -1.24561 2.99710 0.96892 3.11774 -0.01452 0.10615 -3.02611 3.08555 -0.04381 -0.01881 3.13501 -3.09501 0.03760 0.01051 -3.14006 -0.01367 3.12486 0.00783 -3.13067 -3.11671 0.01524 -1.16501 1.96695 0.95077 -2.20046 -3.09839 0.03119 1.09902 -2.05458 -1.04008 2.08950 -1.20386 0.89863 2.98724 1.02448 3.12697 -1.06761 3.14144 -1.03925 1.04935 -3.13485 0.03811 0.01598 -3.09425 3.12968 -0.02615 -0.02131 3.10604 0.00175 -3.13663 3.11244 -0.02595 0.00974 -3.13508 -3.11778 0.02059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000053 0.009121 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.188008e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 9 11 11 12 12 13 14 8 10 6 10 15 8 10 19 13 14 7 8 9 11 12 16 17 18 13 20 14 21 22 23 1.2512 1.2511 1.4749 1.3898 1.0183 1.3937 1.4345 1.0204 1.3677 1.3649 1.5408 1.5705 1.5526 1.4181 1.4147 1.1042 1.1034 1.1019 1.4116 1.0937 1.4145 1.094 1.0956 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 10 8 8 10 13 3 3 3 7 7 8 6 6 11 1 1 4 6 6 6 16 16 17 2 2 3 7 7 13 7 7 14 5 5 11 5 5 12 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 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-0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D56 D57 D58 10 10 10 15 15 15 6 6 15 15 10 10 19 19 8 8 19 19 14 14 13 13 3 3 8 8 9 9 3 3 7 7 9 9 3 3 3 7 7 7 8 8 8 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 6 6 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 13 13 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 8 9 7 8 9 2 4 2 4 1 6 1 6 2 3 2 3 11 22 12 23 11 12 11 12 11 12 1 4 1 4 1 4 16 17 18 16 17 18 16 17 18 13 20 13 20 14 21 14 21 5 22 5 22 5 23 5 116.3705 -0.5531 -116.7462 -71.3104 171.7661 55.5729 178.6574 -0.8495 6.0769 -173.4299 176.7596 -2.5103 -1.0726 179.6576 -177.3612 2.1642 0.5399 -179.9347 -0.7614 179.0753 0.4507 -179.3627 -178.7493 0.7129 -66.9021 112.5601 54.3076 -126.2302 -177.5056 1.7774 62.9463 -117.7707 -59.5986 119.6845 -68.8354 51.6166 171.2975 58.8632 179.3153 -61.0039 180.1414 -59.4065 60.2743 -179.6151 2.192 0.9 -177.2929 179.3405 -1.4936 -1.184 177.982 0.0855 -179.7437 178.3047 -1.5245 0.5264 -179.6686 -178.6489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627121 0.000000 3.557641 2.348119 0.000000 2.322965 2.361980 2.278476 0.000000 5.314741 7.049154 5.127056 6.036197 0.000000 2.506802 3.587766 1.492406 2.396384 4.338476 0.000000 3.124234 4.611036 2.505858 3.482024 2.817615 1.521683 0.000000 1.201903 3.531136 2.377477 1.416190 5.107817 1.573387 2.543308 0.000000 3.119544 4.540344 2.494474 3.448295 5.053429 1.525839 2.506521 2.534458 0.000000 3.525291 1.204976 1.408456 1.441858 6.094728 2.421385 3.520303 2.377301 3.466917 0.000000 2.997873 5.750095 3.780327 4.180758 2.424692 2.520192 1.403041 2.972641 3.172159 4.606713 0.000000 4.447085 4.872089 2.880456 4.354205 2.428146 2.556890 1.398952 3.731157 3.486963 3.997914 2.412761 0.000000 4.277123 6.852822 4.905065 5.433081 1.359176 3.806335 2.416180 4.313670 4.427561 5.776111 1.402751 2.756360 0.000000 5.357437 6.164056 4.277339 5.564391 1.356315 3.830917 2.413254 4.849746 4.651467 5.322877 2.751311 1.406697 2.325291 0.000000 4.499563 2.710269 1.010185 3.240940 5.370367 2.199787 2.975933 3.344491 2.808423 2.136856 4.343259 2.978838 5.343403 4.351609 0.000000 4.145150 5.040881 2.854942 4.336135 4.953832 2.184555 2.743424 3.509965 1.098344 4.069714 3.514998 3.350979 4.552537 4.432862 2.794258 0.000000 3.421424 4.327086 2.713880 3.413693 6.125681 2.192628 3.478175 2.810502 1.098226 3.391224 4.181948 4.414098 5.486271 5.660659 2.986042 1.770789 0.000000 2.915790 5.434423 3.448929 3.958599 5.024318 2.180068 2.797805 2.773004 1.101256 4.300999 2.946332 3.962254 4.170627 4.916151 3.866006 1.766590 1.769282 0.000000 2.687191 2.704434 3.248629 1.017169 6.802362 3.384697 4.388507 2.163617 4.369199 2.167537 4.936873 5.262408 6.147183 6.403765 4.176319 5.305866 4.236143 4.777440 0.000000 2.337772 5.973579 4.147170 4.069543 3.403490 2.731321 2.177672 2.716693 3.153927 4.786682 1.093363 3.413478 2.168767 3.844000 4.836147 3.736994 4.033921 2.636867 4.711075 0.000000 4.996426 4.370084 2.556109 4.401351 3.395029 2.806623 2.178173 4.078277 3.715836 3.693978 3.413953 1.087171 3.842368 2.160024 2.352543 3.465771 4.471464 4.432517 5.323219 4.337301 0.000000 4.717855 7.790708 5.895651 6.185411 2.088547 4.700313 3.422176 4.999037 5.202797 6.690735 2.182777 3.853028 1.097253 3.301009 6.385670 5.381035 6.237419 4.753407 6.810991 2.519613 4.938379 0.000000 6.396186 6.678833 4.941105 6.390386 2.086058 4.735156 3.417906 5.812800 5.541186 5.977865 3.847950 2.183955 3.301541 1.097197 4.850478 5.198016 6.509891 5.893456 7.221556 4.940166 2.505746 4.169162 0.000000 1.2835085 0.4990417 0.4305638 -10.05608 -10.04273 -9.99708 -9.94877 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1.01909 1.04301 1.07589 1.09535 1.10319 1.13761 1.17138 1.18790 1.20997 1.31251 1.34334 1.40928 1.45216 1.49603 1.61523 1.69896 22.29796 22.37528 22.45679 22.50955 22.54695 22.60372 22.64990 22.67097 22.72395 31.42963 31.49182 31.50301 41.51384 41.53166 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 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 -18.78299 -18.76425 -14.06008 -14.04646 -14.00522 -10.05608 -10.04273 -9.99708 -9.94877 -9.94677 -9.94467 -9.92891 -9.92222 -9.92024 -1.02577 -1.00941 -0.91569 -0.87902 -0.84498 -0.77229 -0.71592 -0.70648 -0.63681 -0.61227 -0.59156 -0.58523 -0.55219 -0.50043 -0.48334 -0.48099 -0.44532 -0.44151 -0.43497 -0.41700 -0.40592 -0.39762 -0.39080 -0.38741 -0.37941 -0.36544 -0.36285 -0.35114 -0.33630 -0.27302 -0.26818 -0.26219 -0.25374 -0.24497 -0.23650 -0.20666 -0.07787 -0.06090 -0.05945 -0.00334 0.03023 0.05480 0.07126 0.07512 0.09130 0.09516 0.10994 0.13157 0.13768 0.13963 0.14436 0.14722 0.15447 0.15964 0.17697 0.19284 0.19692 0.20293 0.21005 0.22766 0.23620 0.25279 0.25731 0.26887 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-0.06143 -0.30363 -1.41106 0.38245 0.12343 0.07738 0.86761 0.46396 -1.09629 -0.84785 0.36828 0.32686 0.34622 1.48028 -0.97828 -1.64428 0.25888 -1.97962 -0.55726 1.88859 -0.78273 -0.24075 2.37805 0.15353 0.01689 -0.11294 0.01039 0.01802 -0.07771 -0.04811 -0.03843 -0.07862 0.09311 0.01523 0.00334 -0.05049 -0.12514 0.00387 -0.00552 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13243 0.85921 0.97385 0.83222 1.21532 1.11191 1.08811 0.39752 0.37402 0.19109 1.13244 0.85925 0.97468 0.81827 1.12617 1.07764 1.21363 0.30745 0.33526 0.34066 1.15912 0.83120 0.81444 0.74577 1.02974 1.12227 0.96726 0.24856 0.35444 0.16615 1.15919 0.83109 0.83011 0.72150 1.04371 1.09720 0.97192 0.26328 0.37381 0.13759 1.15977 0.83035 0.89302 0.72980 1.14690 0.85318 0.92441 0.28928 0.25233 -0.08786 1.17435 0.81384 0.72823 0.61230 0.88389 0.89474 0.79199 0.02974 0.03844 -0.00167 1.17439 0.81389 0.75955 0.36052 0.87826 0.79071 0.92776 -0.16162 0.12839 -0.17014 1.17452 0.81400 0.79126 0.23579 0.82169 0.77464 0.90004 0.10482 0.11976 0.08251 1.17421 0.81425 0.72650 0.69739 0.94400 0.83983 0.94449 0.22583 0.09738 0.24416 1.17445 0.81442 0.79152 0.11343 0.84708 0.81630 0.85176 0.13116 0.13636 0.15573 1.17433 0.81399 0.75181 0.55452 0.91645 0.79148 0.93174 0.01486 0.23170 0.13624 1.17434 0.81400 0.75105 0.54680 0.91395 0.79355 0.92989 0.03697 0.19903 0.18744 1.17442 0.81413 0.76698 0.51065 0.90982 0.76650 0.91035 0.16852 0.20100 0.13345 1.17442 0.81415 0.76811 0.49588 0.90589 0.78468 0.89557 0.17027 0.21091 0.11973 0.49273 0.18494 0.51059 0.25404 0.51061 0.24553 0.50802 0.23760 0.48284 0.16617 0.50873 0.21480 0.51710 0.24677 0.51532 0.24044 0.51547 0.24126 -0.6226 2.5957 -1.0209 2.8579 -97.9076 -80.4566 -80.8545 -1.1392 -7.1248 -5.0394 -11.5014 5.9497 5.5517 -1.1392 -7.1248 -5.0394 -38.0607 14.5273 10.0576 -2.5461 22.1763 46.7694 36.0798 6.4437 14.9409 26.5832 -2651.1320 -456.2871 -721.7413 31.5936 -245.5321 10.3739 -74.8723 -89.2576 -85.0483 -486.4345 -512.3892 -202.8157 -66.8743 -62.0393 -24.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716209 0.000000 3.571890 2.383317 0.000000 2.374753 2.394733 2.241777 0.000000 5.352517 7.063657 5.174730 6.003879 0.000000 2.521415 3.621464 1.474945 2.370442 4.403748 0.000000 3.126288 4.634276 2.516463 3.437450 2.863070 1.540804 0.000000 1.251218 3.559424 2.351784 1.393731 5.145238 1.570503 2.540581 0.000000 3.106733 4.610906 2.505866 3.462107 5.169303 1.552580 2.558282 2.548303 0.000000 3.572723 1.251094 1.389757 1.434514 6.082484 2.407316 3.498383 2.364684 3.492925 0.000000 3.195301 5.919388 3.833738 4.347985 2.451619 2.567037 1.418071 3.161840 3.084665 4.727917 0.000000 4.327725 4.715186 2.873356 4.106939 2.450848 2.585640 1.414727 3.593645 3.709465 3.817697 2.424392 0.000000 4.425601 6.976492 4.953331 5.540614 1.367656 3.856961 2.438971 4.451931 4.409691 5.855522 1.411566 2.761731 0.000000 5.272504 6.036967 4.287842 5.366347 1.364905 3.871680 2.439759 4.760032 4.850354 5.183984 2.763393 1.414507 2.324335 0.000000 4.535384 2.704615 1.018348 3.211856 5.414274 2.213371 2.996971 3.342157 2.878325 2.104609 4.347618 3.054409 5.349708 4.411121 0.000000 4.140887 5.074679 2.841878 4.327415 5.096657 2.194521 2.801489 3.516681 1.104168 4.063097 3.358794 3.687073 4.490256 4.730417 2.834202 0.000000 3.368277 4.381578 2.708310 3.401857 6.232231 2.193691 3.513652 2.780497 1.103435 3.401876 4.117839 4.599298 5.477116 5.834371 3.063125 1.797968 0.000000 2.880927 5.503586 3.449118 3.972779 5.115950 2.193342 2.818241 2.788051 1.101875 4.322736 2.806899 4.145483 4.117722 5.088009 3.922737 1.791060 1.788903 0.000000 2.743019 2.712820 3.213575 1.020434 6.770082 3.363860 4.351387 2.145153 4.377644 2.154945 5.148768 4.982691 6.294834 6.170798 4.141891 5.295611 4.208349 4.790600 0.000000 2.752751 6.265093 4.229718 4.418602 3.423664 2.789808 2.193727 3.070934 2.928858 5.022925 1.093704 3.430088 2.172638 3.855595 4.839730 3.398724 3.862142 2.293435 5.142558 0.000000 4.787672 4.029533 2.508931 3.985689 3.423979 2.818402 2.188809 3.832945 4.021158 3.354395 3.429759 1.093963 3.854490 2.176877 2.486007 3.955915 4.734582 4.685650 4.844036 4.359006 0.000000 4.936779 7.971911 5.948459 6.372051 2.090442 4.746629 3.438922 5.194679 5.118435 6.819503 2.182606 3.856915 1.095635 3.300336 6.376210 5.220379 6.170167 4.623660 7.065550 2.510650 4.949077 0.000000 6.254241 6.449622 4.932523 6.098428 2.089356 4.766655 3.439098 5.663550 5.787411 5.761142 3.858947 2.185362 3.301859 1.095933 4.918230 5.584900 6.729806 6.114279 6.866778 4.950557 2.515715 4.171736 0.000000 1.2536637 0.4971536 0.4270769 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4939 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.46D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.958997037870 -661.781132041935 0.177864995936 -662.162119102593 -0.380987060658 -662.239686063008 -0.077566960415 -662.247460842128 -0.007774779121 -662.250301839361 -0.002840997233 -662.250564409480 -0.000262570118 -662.250583462087 -0.000019052607 -662.250586011477 -0.000002549390 -662.250544596776 0.000041414700 -662.250544399251 0.000000197525 -662.250544825586 -0.000000426334 -662.250544890409 -0.000000064824 -662.250544904700 -0.000000014290 -662.250544905390 -0.000000000691 -662.250544905451 -0.000000000060 -662.250544905462 -0.000000000012 -662.250544905451 0.000000000011 -662.250544905 18 6.596992247116e+02 -3.284077180912e+03 1.092738389794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44964267e-01 1.02123923e+00 -4.01642839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.015047154 0.016463629 0.072686546 -0.046924189 -0.031575135 -0.040804987 -0.003390410 0.000050563 0.026496542 0.018019128 0.010367294 -0.011997113 0.012137443 -0.004163314 0.001318322 -0.011721944 -0.011428919 -0.008651683 -0.007628419 0.002119131 0.003278156 -0.026223235 -0.021471414 -0.070534144 0.000520986 0.015930193 0.003628135 0.046160969 0.029907732 0.033660503 0.003226780 0.003968916 0.010688377 0.003213649 -0.003018789 -0.006839001 0.003321827 0.000059727 0.002916792 0.002859151 -0.001226894 -0.003508471 -0.002598410 -0.000640777 -0.007848815 0.003306755 -0.000833268 -0.004017409 -0.005034995 -0.001487186 -0.000198349 0.001411379 -0.001059180 0.002158614 -0.002074115 -0.000866692 0.001171655 0.000148188 -0.000032087 0.000158996 -0.002705003 -0.001256791 -0.003387988 -0.000635103 -0.000183175 -0.000922770 -0.000437586 0.000376437 0.000548093 0.072686546 0.018445061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.261098189137 -662.261176729595 -0.000078540457 -662.261164304153 0.000012425442 -662.261178579617 -0.000014275465 -662.261178931930 -0.000000352313 -662.261178986927 -0.000000054997 -662.261178991079 -0.000000004151 -662.261178991304 -0.000000000225 -662.261178991357 -0.000000000053 -662.261178991374 -0.000000000017 -662.261178991 10 6.592274753023e+02 -3.272933682175e+03 1.087420135834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.72679 0.70709 0.94062 0.82704 0.94253 0.22000 0.10301 0.23035 1.17449 0.81441 0.79230 0.12594 0.83927 0.81252 0.84410 0.13398 0.14972 0.14703 1.17436 0.81401 0.75283 0.55563 0.90575 0.82090 0.89723 0.00037 0.23129 0.14681 1.17437 0.81402 0.75025 0.56549 0.91257 0.81178 0.89810 0.05264 0.16735 0.20535 1.17444 0.81414 0.76793 0.50991 0.91309 0.78396 0.88186 0.17465 0.18183 0.14573 1.17444 0.81415 0.76887 0.49865 0.89445 0.81485 0.86870 0.16481 0.20018 0.13334 0.48712 0.18102 0.50828 0.26043 0.50849 0.25259 0.50810 0.24481 0.48092 0.16361 0.51112 0.23661 0.51242 0.23894 0.51569 0.24092 0.51570 0.24039 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 O O N N N C C C C C C C C C H H H H H H H H H -0.206851 -0.221260 -0.433566 -0.397026 0.001728 0.049532 0.483235 0.182162 -0.685952 0.166246 -0.299184 -0.351926 -0.347535 -0.332448 0.331867 0.231292 0.238921 0.247085 0.355470 0.252274 0.248643 0.243386 0.243906 0.00000 -1.92351052e-01 1.03190081e+00 -3.79589117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4889 2.6228 -0.9648 2.8371 -97.7414 -78.3542 -84.7768 -0.1428 -6.5922 -3.1793 -10.7839 8.6033 2.1807 -0.1428 -6.5922 -3.1793 -40.1058 12.0743 21.2347 -3.3981 21.4809 54.2562 40.7955 11.9504 16.1254 28.9459 -2632.8246 -501.9925 -749.6083 63.3325 -258.3886 17.7777 -91.0929 -132.2119 -105.6891 -476.8981 -546.3360 -202.6848 -63.6793 -76.0275 -27.5166 0 -662.261179 9.497E-9 9.503E-5 -8.0175808,6.396308,1.6212729,-0.1061933,-4.9011237,-2.3637573 C01 [X(C9H9N3O2)] -0.1923511 1.0319008 -0.3795891 @ 0.000003329 -0.000031577 0.000065842 -0.000224320 -0.000079900 -0.000177378 -0.000007571 -0.000098009 0.000184269 0.000018947 0.000082531 -0.000203317 0.000093452 -0.000000113 0.000050742 -0.000042594 0.000098812 -0.000325165 -0.000050438 0.000109085 0.000114585 -0.000141225 -0.000040481 0.000079066 0.000050904 -0.000121956 -0.000003621 0.000323421 0.000055501 0.000287160 0.000002154 -0.000044887 0.000008731 -0.000025945 -0.000007439 -0.000002066 0.000058069 -0.000037372 -0.000057204 -0.000053037 -0.000000354 -0.000027933 0.000038491 0.000058942 -0.000029315 0.000037900 0.000059814 0.000011832 -0.000040731 0.000019929 -0.000003641 -0.000013013 0.000027399 0.000013002 0.000002070 -0.000014071 0.000084865 0.000031467 0.000004394 -0.000001392 0.000001365 -0.000044472 -0.000056713 -0.000028614 -0.000007515 0.000019885 -0.000034081 0.000011740 -0.000032235 182.11519999999996 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000222702 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4094.inp" -scrdir="/scratch/" chk=000222702-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 000222702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000358 0.000103 0.087537 0.034545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.517255e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 864.0248701172 158 372 158 50 50 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 23 23 23 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 0 182.11519999999996 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716209 0.000000 3.571890 2.383317 0.000000 2.374753 2.394734 2.241778 0.000000 5.352517 7.063658 5.174729 6.003878 0.000000 2.521416 3.621465 1.474945 2.370443 4.403747 0.000000 3.126288 4.634276 2.516463 3.437450 2.863070 1.540803 0.000000 1.251218 3.559425 2.351784 1.393731 5.145237 1.570504 2.540580 0.000000 3.106733 4.610906 2.505867 3.462107 5.169303 1.552581 2.558282 2.548303 0.000000 3.572723 1.251094 1.389757 1.434515 6.082484 2.407317 3.498383 2.364685 3.492925 0.000000 3.195302 5.919389 3.833738 4.347985 2.451619 2.567036 1.418071 3.161840 3.084665 4.727917 0.000000 4.327725 4.715186 2.873356 4.106939 2.450848 2.585639 1.414727 3.593645 3.709465 3.817697 2.424391 0.000000 4.425601 6.976493 4.953331 5.540614 1.367657 3.856961 2.438971 4.451931 4.409691 5.855522 1.411566 2.761731 0.000000 5.272504 6.036967 4.287842 5.366346 1.364905 3.871680 2.439759 4.760032 4.850354 5.183984 2.763393 1.414507 2.324336 0.000000 4.535384 2.704615 1.018347 3.211856 5.414274 2.213371 2.996971 3.342157 2.878324 2.104609 4.347618 3.054409 5.349708 4.411121 0.000000 4.140887 5.074679 2.841878 4.327416 5.096657 2.194521 2.801489 3.516682 1.104169 4.063097 3.358794 3.687072 4.490256 4.730417 2.834201 0.000000 3.368277 4.381578 2.708310 3.401858 6.232230 2.193691 3.513652 2.780497 1.103434 3.401876 4.117839 4.599298 5.477116 5.834371 3.063124 1.797968 0.000000 2.880927 5.503586 3.449118 3.972780 5.115949 2.193342 2.818241 2.788052 1.101875 4.322736 2.806900 4.145483 4.117722 5.088009 3.922737 1.791060 1.788903 0.000000 2.743019 2.712820 3.213575 1.020434 6.770081 3.363860 4.351386 2.145153 4.377643 2.154945 5.148768 4.982690 6.294834 6.170797 4.141890 5.295610 4.208349 4.790600 0.000000 2.752751 6.265093 4.229718 4.418602 3.423663 2.789808 2.193726 3.070934 2.928858 5.022925 1.093704 3.430087 2.172638 3.855595 4.839730 3.398724 3.862142 2.293436 5.142557 0.000000 4.787672 4.029533 2.508930 3.985689 3.423978 2.818401 2.188808 3.832945 4.021158 3.354394 3.429758 1.093963 3.854490 2.176877 2.486006 3.955914 4.734582 4.685649 4.844036 4.359006 0.000000 4.936780 7.971911 5.948459 6.372051 2.090442 4.746628 3.438922 5.194679 5.118435 6.819503 2.182606 3.856915 1.095634 3.300336 6.376209 5.220378 6.170166 4.623660 7.065550 2.510650 4.949077 0.000000 6.254241 6.449622 4.932523 6.098427 2.089355 4.766654 3.439098 5.663550 5.787411 5.761142 3.858946 2.185362 3.301859 1.095932 4.918231 5.584900 6.729806 6.114278 6.866778 4.950556 2.515715 4.171735 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:9,11,12,13,14,7,8,10,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,13.1,14.1/rA:23O1O1NNN2CC3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s3;s6;s1s4s6;s6;s2s3s4;s7;s7;s5s11;s5s12;s3;s9;s9;s9;s4;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2536636 0.4971536 0.4270769 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= 5253 NPrTT= 27349 LenC2= 4939 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.46D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.961468803582 -661.673609197705 0.287859605877 -662.084074749625 -0.410465551920 -662.252853638695 -0.168778889070 -662.258083182111 -0.005229543416 -662.260650522866 -0.002567340755 -662.261051737757 -0.000401214891 -662.261115574845 -0.000063837088 -662.261129338724 -0.000013763879 -662.261131209533 -0.000001870809 -662.261142104125 -0.000010894593 -662.261142063107 0.000000041019 -662.261142322453 -0.000000259346 -662.261142370960 -0.000000048507 -662.261142391903 -0.000000020943 -662.261142393123 -0.000000001220 -662.261142393195 -0.000000000072 -662.261142393220 -0.000000000025 -662.261142393220 0.000000000000 -662.261142393 19 6.592276442967e+02 -3.272933880888e+03 1.087420224081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 2.46D+02 7.02D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 9.28D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 6.53D-01 8.66D-02. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 8.03D-04 3.61D-03. 56 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.52D-07 4.76D-05. 11 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.39D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.87D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.895 -10.625 123.700 1.296 -1.505 77.935 261.502 -40.650 270.895 6.809 -10.669 127.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.800S Mon Dec 4 10:39:19 2017 -18.77963 -18.76625 -14.06975 -14.05566 -14.00988 -10.06072 -10.04359 -10.00230 -9.95474 -9.94914 -9.94779 -9.93214 -9.92918 -9.92382 -1.00735 -0.98248 -0.91970 -0.87635 -0.85327 -0.77053 -0.71571 -0.70509 -0.64037 -0.61831 -0.59725 -0.58505 -0.55692 -0.50366 -0.48301 -0.48069 -0.44692 -0.43872 -0.43709 -0.41420 -0.40152 -0.39572 -0.38872 -0.38378 -0.37751 -0.36217 -0.35777 -0.35242 -0.33426 -0.27379 -0.26798 -0.25647 -0.25308 -0.24949 -0.23555 -0.21228 -0.08595 -0.06626 -0.06347 -0.01040 0.03039 0.05307 0.06627 0.07421 0.08260 0.09376 0.10548 0.12198 0.13066 0.13600 0.13820 0.14520 0.14779 0.15711 0.17311 0.18707 0.19177 0.20063 0.20720 0.22374 0.23722 0.24528 0.25341 0.26655 0.27313 0.28033 0.29821 0.30791 0.31491 0.32012 0.32675 0.33299 0.34300 0.35324 0.36739 0.37260 0.38332 0.40053 0.41572 0.41906 0.43758 0.43974 0.45792 0.47050 0.48170 0.48677 0.50092 0.51401 0.54553 0.55136 0.57564 0.58505 0.60619 0.62189 0.62517 0.64713 0.65990 0.67715 0.69768 0.73903 0.76538 0.76934 0.77846 0.79566 0.82388 0.83322 0.85246 0.86097 0.87338 0.89959 0.91635 0.94535 0.95381 0.97273 0.99522 1.04300 1.06557 1.09574 1.12856 1.13735 1.16163 1.18975 1.19963 1.30111 1.33468 1.41298 1.45517 1.50082 1.62027 1.68543 22.28980 22.37046 22.44401 22.50155 22.54992 22.58789 22.64568 22.66127 22.70788 31.42571 31.48856 31.50025 41.51269 41.52731 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 O O N N N C C C C C C C C C H H H H H H H H H -0.206854 -0.221309 -0.433569 -0.397127 0.001722 0.049495 0.483393 0.182196 -0.685973 0.166387 -0.299277 -0.352041 -0.347526 -0.332388 0.331874 0.231267 0.238914 0.247082 0.355471 0.252284 0.248714 0.243372 0.243891 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 O N N N C C C C C C C C C -0.206854 -0.221309 -0.101695 -0.041656 0.001722 0.049495 0.483393 0.182196 0.031291 0.166387 -0.046993 -0.103327 -0.104154 -0.088496 0.00000 2.47912620e-01 2.22219811e-01 1.06531485e+00 1.44894762e+02 -1.06252691e+01 1.23699747e+02 1.29574294e+00 -1.50484532e+00 7.79350189e+01 -8.4502 -4.1333 -0.0006 -0.0005 0.0002 3.7553 29.5866 58.6456 98.1356 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 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