Gaussian 09 GINC-KIMIK2073 CBGUSER 000230713 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.0904 0 1 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21962.inp" -scrdir="/scratch/" chk=000230713.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 4 10 5 11 19 20 21 22 23 7 8 11 12 9 13 14 10 15 16 10 17 18 1.2194 1.3915 1.2973 1.4195 1.4041 1.0184 1.0219 1.0252 1.0315 1.0312 1.5479 1.5427 1.5225 1.117 1.5379 1.1066 1.1017 1.5093 1.1049 1.1157 1.5128 1.1079 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 11 2 2 20 3 3 22 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 17 2 2 8 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 19 19 20 21 21 22 23 23 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 8 9 9 3 6 6 120.6768 122.3341 112.4599 124.7028 115.6021 107.7468 108.8126 109.7375 109.0069 105.1586 106.3052 111.6718 109.7022 111.0988 108.9439 109.0581 106.4253 110.8648 111.3749 110.0294 111.5972 106.6053 105.6575 112.1666 111.208 112.3932 110.142 105.3768 106.3193 111.4307 111.4506 110.4933 110.8498 106.367 119.7671 129.7993 110.429 119.1361 125.8365 115.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 11 11 19 19 5 5 19 19 2 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 6 6 6 13 13 13 14 14 14 6 6 15 15 16 16 7 7 17 17 18 18 2 2 2 2 3 3 3 3 3 3 3 3 4 6 6 6 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 7 8 8 8 8 8 8 9 9 9 9 9 9 4 4 10 10 5 5 5 5 11 11 11 11 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 20 21 8 9 22 23 22 23 1 6 1 6 21 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 10 17 18 10 17 18 10 17 18 2 9 2 9 2 9 2 8 2 8 2 8 -49.0079 -170.9325 -174.2612 6.5991 49.0658 -65.6063 -123.1491 122.1789 3.269 -178.1157 174.5105 -6.8742 -121.3532 22.2001 -97.4365 144.0344 143.521 23.8844 -94.6447 -95.4473 144.916 26.3869 -20.499 -143.2787 98.9968 -142.186 95.0343 -22.6902 97.6507 -25.129 -142.8535 -113.1435 68.3484 5.3554 -173.1527 125.451 -53.0571 -15.1885 -135.6403 105.7088 104.9896 -15.4622 -134.1131 -136.8815 102.6668 -15.9841 -167.9593 11.3354 -45.3241 133.9706 71.8438 -108.8615 -178.3861 2.4108 -57.3308 123.4661 60.3311 -118.872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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= 4095 NPrTT= 20770 LenC2= 3833 LenP2D= 13452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00137 0.00349 0.00498 0.00939 0.00978 0.01299 0.01754 0.01830 0.02435 0.03056 0.03868 0.04548 0.04663 0.04793 0.05092 0.05230 0.05504 0.05672 0.05934 0.06427 0.06844 0.07134 0.08114 0.08163 0.09343 0.10630 0.13204 0.14951 0.15860 0.16081 0.16220 0.16629 0.19739 0.21550 0.21838 0.24319 0.24981 0.25249 0.26197 0.26673 0.26889 0.28379 0.29615 0.30311 0.31021 0.31895 0.32102 0.32838 0.33023 0.33160 0.33273 0.33595 0.42217 0.42554 0.43080 0.43187 0.43628 0.44599 0.44882 0.45574 0.67958 0.85068 RFO step: Lambda=-1.52923439D-07. 1 2 3 0.00181086 0.00000202 0.00000000 0.00002836 0.00002833 0.00002833 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.39749 2.60963 2.47974 2.68567 2.63014 1.92958 1.93342 1.91494 1.94712 1.94733 2.95036 2.94493 2.88694 2.09666 2.93420 2.08850 2.08602 2.87435 2.08398 2.09565 2.89425 2.09676 2.10037 2.07419 2.14822 2.01595 2.11882 2.15414 2.01616 2.09689 1.92285 1.92242 1.91839 1.79338 1.95714 1.90896 1.96474 1.90610 1.92862 1.82758 1.88296 1.96448 1.92923 1.97238 1.88552 1.80175 1.98767 1.88931 1.96103 1.93978 1.88336 1.81713 1.95006 1.94490 1.96884 1.92211 1.86255 2.12356 2.23583 1.92306 2.11926 2.15082 2.01310 0.12597 3.07607 3.13169 0.03576 1.07800 -1.04118 -2.08426 2.07974 -0.01000 3.12817 -3.12974 0.00843 2.94165 0.66692 -1.38848 2.81610 2.78097 0.72557 -1.35304 -1.35639 2.87140 0.79278 -0.62281 -2.75399 1.43464 -2.73165 1.42035 -0.67421 1.40256 -0.72863 -2.82318 -0.95502 2.19007 1.05714 -2.08096 -3.08970 0.05539 -0.44237 -2.57232 1.62900 1.58118 -0.54877 -2.63063 -2.58644 1.56679 -0.51507 -2.74065 0.36267 -0.59168 2.51163 1.52076 -1.65911 -3.13462 0.04837 -1.01714 2.16586 1.06167 -2.03852 0.00011 0.00014 0.00005 0.00011 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00007 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00006 0.00027 0.00001 0.00005 -0.00001 -0.00001 0.00009 0.00003 -0.00003 0.00002 0.00044 -0.00002 -0.00011 -0.00006 -0.00021 -0.00004 0.00001 -0.00006 0.00003 -0.00005 0.00013 -0.00003 0.00005 -0.00027 -0.00009 0.00019 -0.00012 -0.00025 -0.00010 -0.00034 -0.00034 -0.00020 0.00005 0.00002 -0.00026 -0.00001 -0.00014 0.00031 0.00009 -0.00003 -0.00014 -0.00030 0.00021 -0.00006 0.00030 0.00017 -0.00025 0.00005 -0.00014 -0.00008 0.00025 0.00005 0.00014 0.00005 -0.00008 -0.00020 0.00003 0.00013 -0.00014 0.00004 0.00001 -0.00030 0.00029 0.00070 -0.00018 -0.00013 -0.00093 -0.00057 -0.00028 -0.00176 -0.00147 -0.00052 0.00001 0.00075 0.00128 -0.00086 -0.00017 -0.00033 -0.00044 -0.00045 -0.00061 -0.00072 -0.00053 -0.00069 -0.00079 0.00054 0.00074 0.00055 0.00091 0.00111 0.00093 0.00067 0.00087 0.00068 -0.00101 -0.00155 -0.00125 -0.00179 -0.00088 -0.00142 -0.00027 -0.00028 -0.00045 -0.00035 -0.00036 -0.00053 0.00015 0.00014 -0.00003 -0.00136 -0.00070 -0.00164 -0.00097 -0.00148 -0.00081 0.00139 0.00066 0.00155 0.00082 0.00140 0.00067 0.00008 0.00021 0.00004 0.00027 -0.00012 -0.00001 0.00002 0.00004 0.00005 0.00008 0.00001 0.00005 0.00007 -0.00002 -0.00009 -0.00005 0.00002 0.00006 0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00012 0.00001 0.00000 -0.00001 -0.00026 -0.00018 -0.00020 0.00010 0.00022 -0.00012 0.00016 0.00006 -0.00010 -0.00001 -0.00006 -0.00004 -0.00003 -0.00007 -0.00005 0.00009 0.00007 -0.00001 0.00006 -0.00005 0.00009 -0.00002 -0.00005 -0.00002 0.00008 0.00006 0.00000 -0.00011 0.00003 -0.00006 -0.00006 0.00003 0.00004 -0.00014 0.00011 0.00003 0.00258 -0.00127 -0.00016 -0.00018 -0.00007 -0.00013 -0.00029 -0.00035 0.00014 -0.00008 0.00037 0.00014 -0.00402 -0.00023 -0.00028 -0.00019 -0.00011 -0.00016 -0.00007 -0.00020 -0.00024 -0.00016 0.00058 0.00059 0.00059 0.00041 0.00042 0.00042 0.00051 0.00053 0.00052 0.00155 0.00177 0.00178 0.00201 0.00166 0.00189 -0.00021 -0.00016 -0.00013 -0.00027 -0.00022 -0.00019 -0.00017 -0.00012 -0.00009 -0.00078 -0.00076 -0.00081 -0.00079 -0.00089 -0.00087 0.00062 0.00061 0.00069 0.00067 0.00057 0.00055 0.00013 0.00048 0.00005 0.00032 -0.00014 -0.00002 0.00011 0.00007 0.00001 0.00010 0.00045 0.00002 -0.00004 -0.00008 -0.00030 -0.00009 0.00003 0.00000 0.00005 -0.00009 0.00012 0.00001 0.00003 -0.00015 -0.00008 0.00019 -0.00013 -0.00034 -0.00010 -0.00036 -0.00024 0.00002 -0.00007 0.00018 -0.00020 -0.00011 -0.00015 0.00025 0.00005 -0.00006 -0.00021 -0.00034 0.00029 0.00001 0.00030 0.00023 -0.00030 0.00014 -0.00016 -0.00013 0.00022 0.00013 0.00020 0.00005 -0.00019 -0.00017 -0.00003 0.00007 -0.00011 0.00008 -0.00013 -0.00019 0.00032 0.00328 -0.00145 -0.00029 -0.00111 -0.00064 -0.00041 -0.00206 -0.00182 -0.00038 -0.00007 0.00111 0.00142 -0.00491 -0.00039 -0.00060 -0.00062 -0.00056 -0.00078 -0.00080 -0.00072 -0.00093 -0.00095 0.00112 0.00133 0.00114 0.00132 0.00153 0.00134 0.00118 0.00139 0.00121 0.00053 0.00022 0.00053 0.00022 0.00078 0.00047 -0.00048 -0.00045 -0.00058 -0.00062 -0.00059 -0.00072 -0.00002 0.00001 -0.00012 -0.00214 -0.00146 -0.00245 -0.00176 -0.00237 -0.00168 0.00201 0.00127 0.00224 0.00150 0.00196 0.00122 2.39762 2.61011 2.47979 2.68599 2.63000 1.92957 1.93353 1.91501 1.94713 1.94743 2.95080 2.94495 2.88690 2.09658 2.93390 2.08841 2.08606 2.87435 2.08403 2.09557 2.89436 2.09677 2.10040 2.07404 2.14814 2.01614 2.11869 2.15380 2.01606 2.09653 1.92261 1.92244 1.91831 1.79356 1.95694 1.90885 1.96459 1.90635 1.92866 1.82752 1.88275 1.96414 1.92952 1.97238 1.88582 1.80199 1.98737 1.88945 1.96087 1.93964 1.88359 1.81726 1.95026 1.94496 1.96865 1.92194 1.86251 2.12362 2.23571 1.92313 2.11913 2.15064 2.01342 0.12925 3.07462 3.13141 0.03465 1.07736 -1.04159 -2.08631 2.07792 -0.01037 3.12810 -3.12862 0.00985 2.93673 0.66653 -1.38908 2.81548 2.78041 0.72480 -1.35383 -1.35711 2.87047 0.79183 -0.62169 -2.75267 1.43578 -2.73033 1.42188 -0.67286 1.40374 -0.72723 -2.82197 -0.95448 2.19029 1.05768 -2.08074 -3.08892 0.05586 -0.44285 -2.57277 1.62842 1.58056 -0.54935 -2.63135 -2.58646 1.56681 -0.51519 -2.74279 0.36121 -0.59413 2.50987 1.51839 -1.66079 -3.13261 0.04964 -1.01489 2.16735 1.06363 -2.03731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000024 0.006778 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.031293e-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 1 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 4 10 5 11 19 20 21 22 23 7 8 11 12 9 13 14 10 15 16 10 17 18 1.2687 1.381 1.3122 1.4212 1.3918 1.0211 1.0231 1.0133 1.0304 1.0305 1.5613 1.5584 1.5277 1.1095 1.5527 1.1052 1.1039 1.521 1.1028 1.109 1.5316 1.1096 1.1115 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 4 5 5 11 2 2 20 3 3 22 7 7 7 8 8 11 6 6 6 9 9 13 6 6 6 10 10 15 7 7 7 10 10 17 2 2 8 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 11 19 19 20 21 21 22 23 23 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 10 17 18 17 18 18 8 9 9 3 6 6 118.8423 123.0841 115.5055 121.3995 123.4229 115.5176 120.143 110.171 110.1465 109.9155 102.7531 112.1358 109.3754 112.5713 109.2116 110.5015 104.7125 107.8857 112.5567 110.5366 113.0089 108.0325 103.2329 113.8853 108.2497 112.3588 111.141 107.9088 104.1138 111.7302 111.4348 112.8062 110.129 106.716 121.6708 128.1035 110.1831 121.4247 123.2329 115.3421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 10 10 4 4 11 11 19 19 5 5 19 19 2 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 8 8 12 12 6 6 6 13 13 13 14 14 14 6 6 15 15 16 16 7 7 17 17 18 2 2 2 2 3 3 3 3 3 3 3 3 4 6 6 6 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 7 8 8 8 8 8 8 9 9 9 9 9 4 4 10 10 5 5 5 5 11 11 11 11 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 20 21 8 9 22 23 22 23 1 6 1 6 21 9 13 14 9 13 14 9 13 14 10 15 16 10 15 16 10 15 16 1 3 1 3 1 3 10 17 18 10 17 18 10 17 18 2 9 2 9 2 9 2 8 2 8 2 7.2173 176.2457 179.4328 2.0489 61.7649 -59.6554 -119.4192 119.1604 -0.5727 179.2311 -179.3206 0.4832 168.544 38.2119 -79.5538 161.3506 159.338 41.5724 -77.5233 -77.7155 164.5189 45.4232 -35.6842 -157.7922 82.1987 -156.5121 81.38 -38.6291 80.3608 -41.7472 -161.7563 -54.7183 125.4818 60.5699 -119.2299 -177.0267 3.1734 -25.346 -147.3831 93.3347 90.595 -31.4421 -150.7243 -148.1922 89.7707 -29.5115 -157.0275 20.7794 -33.901 143.9059 87.1333 -95.0598 -179.6007 2.7713 -58.2776 124.0944 60.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0904 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.098456 0.000000 2.263979 6.064737 0.000000 6.305369 1.391502 7.135678 0.000000 2.761022 7.304929 1.419471 8.394721 0.000000 2.445139 3.653790 2.469201 4.755403 3.811693 0.000000 3.471243 3.716832 3.092201 4.432966 4.393733 1.547949 0.000000 2.830089 2.430043 3.803147 3.723913 4.999048 1.542721 2.473266 0.000000 4.448444 2.546332 4.552354 2.978829 5.856489 2.471337 1.537883 2.482053 0.000000 4.110025 1.297254 4.831056 2.336895 6.103255 2.432056 2.441536 1.509325 1.512800 0.000000 1.219397 4.853243 1.404082 6.004214 2.473527 1.522471 2.540606 2.527626 3.743175 3.692142 0.000000 3.173048 4.112767 2.696918 5.204825 4.070448 1.116955 2.193064 2.178621 3.023723 2.997587 2.162416 0.000000 3.318142 4.293175 3.036827 4.932896 4.108879 2.200185 1.106573 3.049497 2.180669 3.074791 2.582081 3.054596 0.000000 4.199998 4.535279 3.198853 5.133438 4.497212 2.202943 1.101688 3.373515 2.196826 3.307255 3.098076 2.374009 1.770594 0.000000 3.323907 2.705733 4.307234 4.072852 5.468493 2.210642 3.379840 1.104866 3.332769 2.183889 3.099653 2.366080 4.076575 4.117988 0.000000 2.376886 2.840663 3.965575 4.103933 4.939014 2.206819 3.072657 1.115689 3.151333 2.163919 2.568119 3.046462 3.289495 4.089814 1.766133 0.000000 4.940467 2.900421 5.168761 2.956684 6.358700 3.335297 2.199486 3.254126 1.107943 2.165570 4.375851 4.040301 2.338373 2.844350 4.196050 3.642848 0.000000 5.356541 2.920554 5.173636 3.077217 6.536759 3.122972 2.197654 3.224501 1.105199 2.167991 4.522665 3.326276 3.002513 2.364854 3.846977 4.069037 1.771750 0.000000 3.202310 6.287847 1.018419 7.258009 2.038782 2.686080 2.983289 4.190247 4.491293 5.014577 2.153327 2.660283 3.059566 2.732265 4.693402 4.567355 5.144756 4.928446 0.000000 6.725057 2.051673 7.243957 1.021864 8.563242 4.885031 4.355410 4.112323 2.834901 2.640038 6.248722 5.206862 4.945847 4.861621 4.478799 4.682813 2.842350 2.579941 7.222372 0.000000 7.020530 1.963888 7.983497 1.025156 9.234322 5.566158 5.392500 4.392426 3.968383 3.153850 6.799859 5.948686 5.918202 6.090575 4.543252 4.714811 3.979485 4.000195 8.141532 1.664566 0.000000 2.648125 7.345091 2.016879 8.391015 1.031489 4.102097 4.545438 5.133209 5.939855 6.178167 2.680503 4.600571 4.033145 4.805535 5.724945 4.877961 6.283536 6.738577 2.734946 8.629602 9.238743 0.000000 2.798023 7.584137 2.007905 8.771295 1.031190 4.164752 5.031028 5.187458 6.421862 6.454703 2.772024 4.322306 4.860280 5.206529 5.477877 5.067261 7.001476 7.108981 2.722521 9.007429 9.542410 1.638170 0.000000 3.4193118 0.4835517 0.4428187 -10.00066 -9.92348 -9.91811 -9.91008 -9.90576 -9.88881 -0.98248 -0.90499 -0.89701 -0.78222 -0.74068 -0.71578 -0.66326 -0.61722 -0.56278 -0.52823 -0.49963 -0.47508 -0.46379 -0.45807 -0.45216 -0.44102 -0.39692 -0.37521 -0.36857 -0.36030 -0.35152 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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 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 -18.74139 -14.04424 -14.01972 -14.01694 -14.00733 -10.00066 -9.92348 -9.91811 -9.91008 -9.90576 -9.88881 -0.98248 -0.90499 -0.89701 -0.78222 -0.74068 -0.71578 -0.66326 -0.61722 -0.56278 -0.52823 -0.49963 -0.47508 -0.46379 -0.45807 -0.45216 -0.44102 -0.39692 -0.37521 -0.36857 -0.36030 -0.35152 -0.32826 -0.31669 -0.30958 -0.30280 -0.29078 -0.22951 -0.21936 -0.21258 -0.20410 -0.17524 -0.02271 -0.01929 0.04863 0.05476 0.06338 0.08588 0.09840 0.11143 0.12013 0.12611 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.85926 0.97079 0.83114 1.30287 1.07683 1.03502 0.43660 0.20474 0.37164 1.15982 0.83024 0.89396 0.73931 0.88093 1.01971 0.99337 -0.00975 0.28825 0.23935 1.15920 0.83115 0.82705 0.71157 0.89069 0.98441 1.20821 0.11703 0.17337 0.49205 1.15940 0.83102 0.85169 0.77853 0.90604 1.02212 1.12167 0.16202 0.25118 0.44311 1.15950 0.83092 0.85889 0.78141 0.90388 1.12053 0.99031 0.25870 0.37687 0.21901 1.17428 0.81407 0.72307 0.59318 0.86726 0.89341 0.88204 0.05939 0.13155 0.08010 1.17429 0.81420 0.72424 0.63332 0.86454 0.92107 0.87737 0.12461 0.22259 0.11872 1.17424 0.81416 0.72282 0.65715 0.85049 0.91369 0.92273 0.07234 0.17249 0.21335 1.17423 0.81420 0.72409 0.63183 0.87184 0.90360 0.91476 0.12148 0.17792 0.18942 1.17442 0.81415 0.76558 0.34042 0.87792 0.83447 0.84334 -0.02542 0.15228 0.17470 1.17453 0.81399 0.79340 0.23163 0.90136 0.86260 0.73119 0.08688 0.04461 0.17398 0.51069 0.23401 0.51361 0.24954 0.51753 0.26270 0.51115 0.24864 0.49969 0.22665 0.50757 0.24666 0.51221 0.26224 0.49517 0.18621 0.50629 0.23121 0.50357 0.19732 0.49942 0.20164 0.50049 0.20160 -0.9395 4.1655 -0.4841 4.2975 -59.9034 -67.6185 -65.7671 -6.2411 0.4199 1.1441 4.5263 -3.1888 -1.3374 -6.2411 0.4199 1.1441 -89.7299 -7.0445 -13.9763 -8.5557 -8.7578 8.6425 7.1825 -6.5982 -7.5040 7.9300 -2237.5463 -308.3333 -224.5381 -248.9210 -44.3275 -29.7141 59.6552 -52.4267 58.1019 -496.7350 -478.9731 -97.4210 15.2060 -21.9964 -27.0933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.443442 0.000000 2.321205 5.939848 0.000000 6.557805 1.380958 7.078076 0.000000 2.831155 7.249707 1.421196 8.427591 0.000000 2.463309 3.640934 2.468032 4.678362 3.817450 0.000000 3.057465 3.720435 3.624760 4.388365 4.861744 1.561261 0.000000 3.107279 2.476164 3.581600 3.739317 4.819044 1.558388 2.437273 0.000000 4.326802 2.558910 4.877067 2.923828 6.203414 2.465722 1.552711 2.503352 0.000000 4.282599 1.312224 4.813497 2.318905 6.135766 2.413988 2.432364 1.521040 1.531569 0.000000 1.268695 4.963155 1.391808 6.087155 2.473140 1.527703 2.562980 2.567113 3.826503 3.772070 0.000000 3.351005 3.892668 2.522303 4.849931 3.942403 1.109504 2.194970 2.190315 2.842808 2.816198 2.179945 0.000000 2.645645 4.185064 3.897408 4.863941 4.934715 2.172287 1.105185 2.806318 2.199167 2.943356 2.648394 3.077481 0.000000 3.582338 4.609887 3.761082 5.121778 4.933990 2.231207 1.103875 3.421786 2.229207 3.370787 2.995629 2.484469 1.787536 0.000000 3.709045 2.703888 3.736310 4.052283 4.916408 2.244206 3.420394 1.102795 3.401742 2.192236 3.048808 2.480924 3.875584 4.303108 0.000000 2.702431 3.002253 3.834716 4.242605 4.864920 2.177337 2.838402 1.108971 3.065664 2.181768 2.643535 3.075589 2.765730 3.894521 1.788325 0.000000 4.851446 2.946593 5.754758 2.962609 7.009041 3.396226 2.217597 3.302086 1.109559 2.212290 4.593150 3.910076 2.416918 2.796838 4.259339 3.588409 0.000000 5.151679 2.919591 5.290043 2.982980 6.667104 3.013365 2.215317 3.227796 1.111469 2.180070 4.456435 2.986668 3.084800 2.446826 3.925535 3.995541 1.782109 0.000000 3.240717 5.919475 1.021090 7.007091 2.076575 2.627504 3.839716 3.761923 4.932933 4.864118 2.112016 2.228978 4.364024 3.860205 3.760572 4.270586 5.915409 5.142678 0.000000 6.659979 2.123748 7.239196 1.023122 8.599430 4.784360 4.167797 4.115755 2.620096 2.597408 6.213254 4.971859 4.626756 4.763743 4.626904 4.611013 2.407315 2.553183 7.182454 0.000000 7.409396 2.034596 7.927641 1.013342 9.262705 5.579876 5.383543 4.508923 3.935122 3.203175 6.959475 5.722773 5.827388 6.132177 4.662150 4.951350 3.921039 3.960032 7.837044 1.764905 0.000000 2.846983 7.719420 2.022707 8.831106 1.030369 4.172843 4.929165 5.302336 6.390756 6.526252 2.767790 4.412057 4.856790 4.876044 5.579521 5.262863 7.092574 6.883963 2.751686 8.900974 9.714245 0.000000 2.827840 7.331904 2.022500 8.586902 1.030481 4.157843 5.299992 4.868559 6.563800 6.298931 2.754365 4.423414 5.260608 5.554129 4.870091 4.741121 7.333983 7.137068 2.750240 8.847524 9.365295 1.687278 0.000000 3.2838685 0.4616399 0.4445666 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= 132 132 132 132 132 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 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= 4095 NPrTT= 20770 LenC2= 3825 LenP2D= 13391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -529.096603503193 -529.041407826647 0.055195676546 -529.258127817356 -0.216719990710 -529.277257311781 -0.019129494424 -529.323329146860 -0.046071835079 -529.326505072510 -0.003175925651 -529.326854462402 -0.000349389892 -529.326892931491 -0.000038469089 -529.326899008400 -0.000006076909 -529.326996488483 -0.000097480083 -529.326996544214 -0.000000055731 -529.326996594861 -0.000000050646 -529.326996642849 -0.000000047988 -529.326996652821 -0.000000009972 -529.326996653013 -0.000000000193 -529.326996653034 -0.000000000020 -529.326996653040 -0.000000000006 -529.326996653 17 5.272636908793e+02 -2.472032186478e+03 7.974379036875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.69610271e-01 1.63883599e+00 -1.90444162e-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 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007310731 -0.067626958 0.003600693 0.004721471 -0.018905510 0.007938918 -0.002947506 0.006054550 -0.002840677 -0.015742824 0.003590501 0.005818601 0.005470276 -0.009928211 0.002130187 -0.000827714 -0.000669392 0.011036645 0.002639534 0.004647433 -0.009101266 0.002646080 -0.008637819 0.005406051 -0.008272532 0.001804238 -0.009704146 0.005603393 0.005618501 0.005177672 0.005753343 0.063552818 0.000605413 0.001000134 -0.003262682 -0.004940720 -0.000115029 -0.000870922 0.001434341 0.001082914 0.001902258 -0.001233288 -0.000957776 0.000060295 -0.000912295 0.001364615 0.005780398 -0.000086474 -0.002051147 0.000775261 -0.000282136 -0.001913549 0.002941026 0.000319328 -0.006249110 0.001592019 0.001218650 0.001530919 0.010989532 -0.010985630 -0.001187436 -0.003884093 -0.002979509 -0.001036176 0.001340522 -0.006151780 0.002177392 0.003136235 0.004531424 0.067626958 0.012467016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -529.341839019735 -529.341952719089 -0.000113699354 -529.341950639070 0.000002080019 -529.341953916637 -0.000003277567 -529.341926954719 0.000026961918 -529.341926898503 0.000000056216 -529.341927064480 -0.000000165977 -529.341927087208 -0.000000022728 -529.341927107531 -0.000000020323 -529.341927107761 -0.000000000230 -529.341927107802 -0.000000000041 -529.341927107808 -0.000000000007 -529.341927108 12 5.268610054730e+02 -2.462222663581e+03 7.928438662423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.734354 -14.052494 -14.021701 -14.017738 -14.016772 -9.999261 -9.919644 -9.918867 -9.905611 -9.902100 -9.896606 -0.954787 -0.900699 -0.890982 -0.774912 -0.740515 -0.711939 -0.656478 -0.613714 -0.562367 -0.523337 -0.508879 -0.475354 -0.472034 -0.463097 -0.450816 -0.447717 -0.390699 -0.368434 -0.361708 -0.351675 -0.348478 -0.327924 -0.316049 -0.305396 -0.293862 -0.290930 -0.226805 -0.218634 -0.210293 -0.204915 -0.171911 -0.028501 -0.013220 0.048171 0.052216 0.063374 0.091338 0.109928 0.115169 0.121651 0.127918 0.136067 0.138921 0.143513 0.156646 0.163461 0.172179 0.185675 0.191782 0.209622 0.220027 0.236879 0.249597 0.258289 0.266153 0.285365 0.304354 0.327579 0.340307 0.359296 0.367154 0.386565 0.388886 0.400878 0.408608 0.424305 0.429893 0.438851 0.453786 0.476226 0.481758 0.484330 0.489581 0.505537 0.510143 0.529304 0.536420 0.557852 0.594497 0.606344 0.633769 0.642118 0.664973 0.684864 0.725199 0.772319 0.791328 0.831440 0.848867 0.862168 0.897695 0.917698 0.931717 0.933152 0.956064 0.985284 0.992103 1.000193 1.051493 1.082650 1.090002 1.127275 1.143272 1.189723 1.206440 1.214682 1.327899 1.367484 1.407395 1.446689 1.494352 1.707272 22.400726 22.530231 22.590282 22.622654 22.668132 22.677431 31.396685 31.402286 31.465231 31.523740 41.562088 29.117810 22.046992 22.050542 22.047861 22.049034 15.956828 15.955889 15.957261 15.957187 15.957690 15.956457 2.314216 2.020602 2.306013 1.502058 1.939253 1.870199 1.476119 1.624906 1.648335 1.466389 1.620737 1.222692 1.506179 1.318662 1.323547 1.307797 1.223521 1.389430 1.363266 1.749457 1.395210 1.680583 1.355155 1.422078 1.491192 1.189846 2.023658 1.857264 1.920361 2.202340 1.645889 2.133723 1.836334 1.589469 1.369524 1.293583 1.105911 1.621402 1.756841 1.194012 1.258740 1.323311 1.396816 1.320931 1.558090 1.470315 1.432242 1.585857 1.417737 1.665393 1.186699 1.541263 1.614358 1.523385 1.552192 1.539323 1.552961 1.680468 1.482898 1.958505 2.378687 1.816886 1.640959 1.497461 1.755832 2.178449 2.701125 2.305984 2.183848 2.367499 2.242442 2.169725 2.279416 2.424531 2.321077 2.326706 2.688518 1.899049 1.915934 2.698052 1.987267 1.995912 1.837579 1.898528 2.323530 2.332130 2.589330 2.870540 2.748163 2.793278 2.939036 3.005945 3.171435 2.756988 3.020747 3.000347 2.960576 2.956286 2.911188 2.922397 2.798710 2.556950 2.933741 2.803967 2.933245 2.747355 3.024168 3.258109 3.629899 3.594404 3.010706 5.153653 57.414204 57.414682 57.409056 57.408081 57.373448 57.373599 80.092803 80.080182 80.053736 80.059968 105.844270 5.268610054730D+02 PT1408.900S Thu Jan 4 02:37:47 2018 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 N N N N C C C C C C H H H H H H H H H H H H -0.221320 -0.035187 -0.394730 -0.526762 -0.500009 -0.218359 -0.474955 -0.513451 -0.523372 0.048129 0.185821 0.255304 0.236848 0.219773 0.240215 0.273660 0.245769 0.225548 0.318616 0.262504 0.299111 0.298935 0.297912 0.00000 -9.99926 -9.91964 -9.91887 -9.90561 -9.90210 -9.89661 -0.95479 -0.90070 -0.89098 -0.77491 -0.74051 -0.71194 -0.65648 -0.61371 -0.56237 -0.52334 -0.50888 -0.47535 -0.47203 -0.46310 -0.45082 -0.44772 -0.39070 -0.36843 -0.36171 -0.35168 -0.34848 -0.32792 -0.31605 -0.30540 -0.29386 -0.29093 -0.22681 -0.21863 -0.21029 -0.20492 -0.17191 -0.02850 -0.01322 0.04817 0.05222 0.06337 0.09134 0.10993 0.11517 0.12165 0.12792 0.13607 0.13892 0.14351 0.15665 0.16346 0.17218 0.18568 0.19178 0.20962 0.22003 0.23688 0.24960 0.25829 0.26615 0.28536 0.30435 0.32758 0.34031 0.35930 0.36715 0.38656 0.38889 0.40088 0.40861 0.42430 0.42989 0.43885 0.45379 0.47623 0.48176 0.48433 0.48958 0.50554 0.51014 0.52930 0.53642 0.55785 0.59450 0.60634 0.63377 0.64212 0.66497 0.68486 0.72520 0.77232 0.79133 0.83144 0.84887 0.86217 0.89770 0.91770 0.93172 0.93315 0.95606 0.98528 0.99210 1.00019 1.05149 1.08265 1.09000 1.12727 1.14327 1.18972 1.20644 1.21468 1.32790 1.36748 1.40739 1.44669 1.49435 1.70727 22.40073 22.53023 22.59028 22.62265 22.66813 22.67743 31.39669 31.40229 31.46523 31.52374 41.56209 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 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 -18.73435 -14.05249 -14.02170 -14.01774 -14.01677 -9.99926 -9.91964 -9.91887 -9.90561 -9.90210 -9.89661 -0.95479 -0.90070 -0.89098 -0.77491 -0.74051 -0.71194 -0.65648 -0.61371 -0.56237 -0.52334 -0.50888 -0.47535 -0.47203 -0.46310 -0.45082 -0.44772 -0.39070 -0.36843 -0.36171 -0.35168 -0.34848 -0.32792 -0.31605 -0.30540 -0.29386 -0.29093 -0.22681 -0.21863 -0.21029 -0.20492 -0.17191 -0.02850 -0.01322 0.04817 0.05222 0.06337 0.09134 0.10993 0.11517 0.12165 0.12792 0.13607 0.13892 0.14351 0.15665 0.16346 0.17218 0.18568 0.19178 0.20962 0.22003 0.23688 0.24960 0.25829 0.26615 0.28536 0.30435 0.32758 0.34031 0.35930 0.36715 0.38656 0.38889 0.40088 0.40861 0.42430 0.42989 0.43885 0.45379 0.47623 0.48176 0.48433 0.48958 0.50554 0.51014 0.52930 0.53642 0.55785 0.59450 0.60634 0.63377 0.64212 0.66497 0.68486 0.72520 0.77232 0.79133 0.83144 0.84887 0.86217 0.89770 0.91770 0.93172 0.93315 0.95606 0.98528 0.99210 1.00019 1.05149 1.08265 1.09000 1.12727 1.14327 1.18972 1.20644 1.21468 1.32790 1.36748 1.40739 1.44669 1.49435 1.70727 22.40073 22.53023 22.59028 22.62265 22.66813 22.67743 31.39669 31.40229 31.46523 31.52374 41.56209 0.58057 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.09268 -0.00018 0.07417 0.02115 -0.02719 0.00101 -0.01008 -0.01384 0.02862 -0.01809 -0.00235 -0.00396 -0.01067 -0.00220 -0.02752 -0.00248 0.02556 0.00920 0.02601 0.03822 0.00510 -0.02336 -0.00452 0.00389 -0.00132 -0.00834 -0.00041 -0.00407 0.00114 0.00207 -0.00112 -0.00083 -0.00289 -0.00660 0.00694 -0.01847 -0.00836 0.00454 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13252 0.85920 0.97339 0.84880 1.28835 1.03565 1.05368 0.44510 0.27744 0.35310 1.15988 0.83020 0.89810 0.74953 0.86174 0.94281 1.06775 -0.05654 0.26498 0.26980 1.15921 0.83116 0.82882 0.70328 0.89298 1.05770 1.12910 0.12706 0.27835 0.38026 1.15911 0.83150 0.82253 0.71899 0.91310 1.16865 1.03613 0.17508 0.48247 0.30268 1.15942 0.83104 0.85118 0.76964 0.86374 1.09271 1.07287 0.20883 0.33865 0.31530 1.17432 0.81409 0.72503 0.60121 0.86103 0.89000 0.87573 0.04889 0.12749 0.08087 1.17431 0.81421 0.72363 0.64620 0.84306 0.93945 0.86982 0.08875 0.25722 0.11296 1.17428 0.81416 0.72468 0.66569 0.84425 0.89996 0.92796 0.08625 0.16360 0.22161 1.17426 0.81423 0.72202 0.64071 0.87648 0.90592 0.89265 0.14539 0.18411 0.16380 1.17438 0.81421 0.75769 0.36050 0.87595 0.83589 0.84580 -0.07847 0.17998 0.14565 1.17459 0.81398 0.79263 0.24520 0.89915 0.80911 0.76027 0.10668 0.07787 0.11472 0.51659 0.26733 0.51014 0.24059 0.51533 0.25872 0.51173 0.24767 0.50677 0.24166 0.50990 0.27282 0.50896 0.26273 0.49357 0.18788 0.49646 0.20512 0.49773 0.18539 0.49727 0.19819 0.49699 0.19736 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 N N N N C C C C C C H H H H H H H H H H H H -0.267223 0.011751 -0.387921 -0.610236 -0.503392 -0.198663 -0.469611 -0.522440 -0.519561 0.088403 0.205804 0.216077 0.249266 0.225952 0.240603 0.251568 0.217281 0.228308 0.318553 0.298419 0.316881 0.304539 0.305642 0.00000 -5.44287620e-01 1.11439614e+00 -2.28582430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3834 2.8325 -0.5810 3.2054 -56.1817 -67.1635 -66.6647 -0.8333 6.1407 -2.6693 7.1549 -3.8269 -3.3280 -0.8333 6.1407 -2.6693 -85.5348 -25.0690 -13.4664 -5.2907 -18.2441 -24.4417 -7.1349 -9.0560 -0.3563 -7.7098 -2126.6376 -234.3727 -323.7777 -125.1126 -127.3581 -10.1026 27.3147 -27.8923 26.8241 -508.4421 -506.9479 -91.9881 -57.5389 3.7847 -9.4869 0 -529.3419271 6.298E-9 4.795E-5 5.3195115,-2.8451979,-2.4743135,-0.6195728,4.5654888,-1.9845588 C01 [X(C6H12N4O1)] -0.5442876 1.1143961 -0.2285824 @ 0.000026860 -0.000087715 -0.000056600 0.000071187 -0.000100722 0.000016815 -0.000088847 0.000010985 -0.000053185 -0.000112453 0.000061395 -0.000005724 0.000100936 -0.000002901 -0.000008339 0.000014172 -0.000006787 0.000077489 -0.000099953 -0.000015936 -0.000126300 0.000029460 -0.000048626 -0.000023475 0.000082635 -0.000003634 -0.000045878 0.000036146 0.000029475 0.000046518 -0.000014496 0.000143357 0.000116577 0.000009236 -0.000001299 -0.000030603 0.000010671 -0.000002953 0.000034928 0.000008622 0.000012485 0.000014063 0.000000442 0.000046387 0.000017221 -0.000020159 0.000017759 0.000014077 -0.000021228 -0.000010058 0.000011807 0.000003511 0.000006352 0.000000435 -0.000024552 -0.000018587 0.000009149 0.000002729 -0.000004304 -0.000022123 -0.000012160 0.000006687 -0.000002971 -0.000011030 -0.000012350 -0.000009438 0.000008271 -0.000019012 0.000025556 144.0904 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000230713 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22704.inp" -scrdir="/scratch/" chk=000230713-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000230713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000227 0.000060 0.035515 0.011456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.518954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 613.1758495955 134 312 134 42 42 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 0 144.0904 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.443441 0.000000 2.321206 5.939848 0.000000 6.557805 1.380958 7.078076 0.000000 2.831155 7.249706 1.421195 8.427591 0.000000 2.463309 3.640933 2.468033 4.678362 3.817450 0.000000 3.057465 3.720435 3.624760 4.388365 4.861744 1.561261 0.000000 3.107279 2.476164 3.581600 3.739317 4.819044 1.558388 2.437273 0.000000 4.326801 2.558910 4.877068 2.923829 6.203414 2.465722 1.552711 2.503353 0.000000 4.282598 1.312224 4.813497 2.318905 6.135765 2.413987 2.432364 1.521040 1.531569 0.000000 1.268695 4.963154 1.391808 6.087155 2.473140 1.527703 2.562980 2.567113 3.826503 3.772069 0.000000 3.351005 3.892668 2.522303 4.849931 3.942403 1.109504 2.194970 2.190315 2.842808 2.816197 2.179944 0.000000 2.645645 4.185063 3.897408 4.863941 4.934715 2.172287 1.105185 2.806317 2.199166 2.943355 2.648393 3.077481 0.000000 3.582338 4.609887 3.761082 5.121778 4.933990 2.231207 1.103874 3.421786 2.229207 3.370787 2.995629 2.484469 1.787536 0.000000 3.709045 2.703888 3.736310 4.052284 4.916408 2.244206 3.420394 1.102795 3.401743 2.192236 3.048808 2.480924 3.875584 4.303108 0.000000 2.702430 3.002253 3.834716 4.242606 4.864920 2.177337 2.838402 1.108971 3.065664 2.181768 2.643534 3.075588 2.765729 3.894520 1.788326 0.000000 4.851446 2.946593 5.754759 2.962609 7.009040 3.396227 2.217597 3.302086 1.109559 2.212290 4.593149 3.910077 2.416918 2.796838 4.259340 3.588409 0.000000 5.151679 2.919592 5.290043 2.982981 6.667104 3.013365 2.215316 3.227797 1.111470 2.180071 4.456435 2.986668 3.084800 2.446825 3.925536 3.995541 1.782109 0.000000 3.240717 5.919475 1.021090 7.007092 2.076575 2.627504 3.839716 3.761924 4.932934 4.864118 2.112016 2.228978 4.364024 3.860206 3.760572 4.270585 5.915409 5.142679 0.000000 6.659979 2.123748 7.239196 1.023122 8.599430 4.784360 4.167797 4.115755 2.620096 2.597409 6.213253 4.971859 4.626755 4.763742 4.626904 4.611014 2.407315 2.553183 7.182454 0.000000 7.409396 2.034597 7.927642 1.013342 9.262705 5.579877 5.383544 4.508923 3.935123 3.203176 6.959475 5.722773 5.827388 6.132178 4.662151 4.951351 3.921040 3.960033 7.837044 1.764906 0.000000 2.846984 7.719420 2.022707 8.831106 1.030369 4.172843 4.929165 5.302337 6.390756 6.526251 2.767790 4.412057 4.856790 4.876044 5.579521 5.262862 7.092574 6.883963 2.751686 8.900974 9.714246 0.000000 2.827840 7.331904 2.022500 8.586902 1.030481 4.157843 5.299992 4.868558 6.563800 6.298930 2.754365 4.423414 5.260607 5.554129 4.870091 4.741120 7.333983 7.137068 2.750239 8.847524 9.365295 1.687278 0.000000 C6H12N4O 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 0 144.0904 AuxInfo=1/0/N:7,9,8,6,10,11,4,5,2,3,1/CRV:5.3,6.3,9.2,11.1/rA:23O1N2NNNCCCCC3C3HHHHHHHHHHHH/rB:;;s2;s3;;s6;s6;s7;s2s8s9;s1s3s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.2838677 0.4616399 0.4445666 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= 4095 NPrTT= 20770 LenC2= 3825 LenP2D= 13391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.38D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -529.108278000621 -528.992756871559 0.115521129062 -529.266178938740 -0.273422067181 -529.317071614079 -0.050892675339 -529.336620658173 -0.019549044094 -529.341341433985 -0.004720775812 -529.341863018242 -0.000521584257 -529.341915989610 -0.000052971367 -529.341921614664 -0.000005625054 -529.341912925740 0.000008688923 -529.341912652204 0.000000273536 -529.341913053117 -0.000000400913 -529.341913068430 -0.000000015313 -529.341913078793 -0.000000010363 -529.341913079115 -0.000000000322 -529.341913079128 -0.000000000013 -529.341913079140 -0.000000000012 -529.341913079 17 5.268610386923e+02 -2.462222706836e+03 7.928439054692e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 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= 5.37D-15 1.39D-09 XBig12= 2.01D+02 8.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 6.51D+01 2.63D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.12D-01 4.33D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 6.93D-05 8.41D-04. 39 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 4.95D-09 9.19D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 4.59D-13 7.47D-08. 1 vectors produced by pass 6 Test12= 5.37D-15 1.39D-09 XBig12= 1.45D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.261 -0.862 80.111 -1.748 -0.190 71.737 216.896 -9.351 131.881 -4.511 5.341 143.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT665.500S Thu Jan 4 02:40:47 2018 -18.73436 -14.05249 -14.02170 -14.01774 -14.01677 -9.99926 -9.91964 -9.91887 -9.90561 -9.90210 -9.89661 -0.95479 -0.90070 -0.89098 -0.77491 -0.74051 -0.71194 -0.65648 -0.61372 -0.56236 -0.52333 -0.50888 -0.47535 -0.47203 -0.46309 -0.45082 -0.44772 -0.39070 -0.36843 -0.36171 -0.35167 -0.34848 -0.32792 -0.31605 -0.30540 -0.29386 -0.29093 -0.22680 -0.21863 -0.21029 -0.20492 -0.17191 -0.02849 -0.01322 0.04817 0.05222 0.06338 0.09134 0.10995 0.11517 0.12166 0.12792 0.13607 0.13892 0.14352 0.15665 0.16347 0.17217 0.18568 0.19178 0.20962 0.22003 0.23689 0.24962 0.25828 0.26616 0.28537 0.30436 0.32758 0.34034 0.35938 0.36717 0.38657 0.38890 0.40089 0.40861 0.42431 0.42989 0.43887 0.45379 0.47623 0.48177 0.48433 0.48958 0.50553 0.51018 0.52931 0.53643 0.55785 0.59451 0.60635 0.63379 0.64213 0.66497 0.68485 0.72522 0.77233 0.79141 0.83145 0.84886 0.86215 0.89771 0.91770 0.93172 0.93316 0.95607 0.98529 0.99212 1.00020 1.05149 1.08266 1.09001 1.12728 1.14328 1.18972 1.20645 1.21470 1.32792 1.36748 1.40742 1.44669 1.49437 1.70728 22.40073 22.53023 22.59028 22.62266 22.66813 22.67743 31.39669 31.40229 31.46524 31.52374 41.56208 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 N N N N C C C C C C H H H H H H H H H H H H -0.267280 0.011727 -0.387998 -0.610247 -0.503379 -0.198695 -0.469700 -0.522476 -0.519438 0.088440 0.206001 0.216067 0.249294 0.225951 0.240606 0.251605 0.217245 0.228266 0.318544 0.298414 0.316881 0.304534 0.305638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.267280 0.011727 -0.069454 0.005048 0.106793 0.017371 0.005546 -0.030265 -0.073927 0.088440 0.206001 0.00000 5.41018904e-01 6.51697637e-01 -9.34421629e-01 1.42261371e+02 -8.62196193e-01 8.01114562e+01 -1.74808793e+00 -1.89932348e-01 7.17371899e+01 -16.0258 -5.5129 -4.5724 -0.0010 -0.0010 -0.0009 26.4496 53.5877 105.9290 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 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 26.4225 53.5263 105.9166 122.7837 126.7346 187.6144 204.8396 221.2656 254.5047 282.5992 303.5230 335.2919 385.5127 499.6596 531.0391 561.0904 564.9709 616.9642 718.5939 743.6265 775.6320 788.7401 833.8225 874.6231 930.6436 975.7757 991.0941 998.2881 1051.8578 1089.9120 1104.0616 1134.6645 1167.7989 1184.3017 1218.4768 1235.0572 1246.1539 1265.6024 1275.9742 1286.4085 1297.8077 1303.5474 1355.7350 1438.0141 1454.6376 1456.3909 1477.2341 1616.5075 1617.0815 1653.3646 1679.9231 2946.5282 2971.8496 2981.2177 2992.8050 3014.1779 3072.3935 3080.6068 3390.4572 3468.9376 3504.5315 3548.6561 3692.4322 4.9205 3.9071 3.9831 2.0343 1.3513 1.3051 2.3520 3.3600 4.4034 3.8151 3.1424 3.8445 1.4783 3.9501 2.2421 1.4829 1.4933 3.3412 3.9229 3.2566 1.8860 2.6165 2.1276 3.0602 1.4079 3.3828 1.5264 2.3918 4.3042 2.8259 2.0683 1.6206 1.8596 1.5894 1.4802 1.7721 1.5936 1.5363 1.2736 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