Gaussian 09 GINC-KIMIK2073 CBGUSER 000193997 EM64L-G09RevD.01 21-Oct-2017 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 140.09839999999997 0 1 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4301.inp" -scrdir="/scratch/" chk=000193997.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 000193997 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 7 22 5 19 20 9 11 5 6 7 12 13 14 8 9 15 16 10 17 18 11 21 23 1.4313 0.9802 1.4906 1.0153 1.0149 1.3562 1.358 1.5462 1.5075 1.5426 1.127 1.1158 1.1104 1.4026 1.4113 1.1036 1.1068 1.3965 1.0893 1.0979 1.4049 1.0874 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 19 9 5 5 5 6 6 7 2 2 2 4 4 13 4 4 8 1 1 1 4 4 15 6 6 10 3 3 6 8 8 11 3 3 10 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 19 20 20 11 6 7 12 7 12 12 4 13 14 13 14 14 8 9 9 4 15 16 15 16 16 10 17 17 6 18 18 11 21 21 10 23 23 110.5486 110.4809 111.1799 107.2952 118.1934 110.438 111.3213 107.7019 110.7473 109.3509 107.1604 109.4969 107.4633 113.7414 108.9715 110.4549 106.5386 122.0794 120.0138 117.9065 110.8107 109.1241 102.4231 112.5728 111.759 109.6617 119.6238 120.389 119.9872 122.9901 115.832 121.1778 118.7843 120.7659 120.4498 122.5016 116.0521 121.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 19 19 19 20 20 20 11 11 9 9 6 6 6 7 7 7 12 12 12 5 5 7 7 12 12 5 5 5 6 6 6 12 12 12 4 4 9 9 4 4 8 8 6 6 17 17 8 8 21 21 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 5 5 5 5 5 5 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 15 16 4 13 14 4 13 14 6 18 10 23 2 13 14 2 13 14 2 13 14 8 9 8 9 8 9 1 15 16 1 15 16 1 15 16 10 17 10 17 3 18 3 18 11 21 11 21 3 23 3 23 58.9933 -65.5081 178.3215 -175.4669 -57.2427 60.427 65.5162 -176.2597 -58.5899 -0.1873 179.7095 0.0554 -179.9345 155.4235 38.1427 -78.5684 -81.1223 161.597 44.8858 36.0744 -81.2063 162.0825 58.6794 -121.5175 -65.1069 114.6962 177.0252 -3.1717 166.1357 -71.3469 52.5884 -70.5865 51.9309 175.8662 48.6104 171.1279 -64.9368 179.7273 -0.3145 -0.0798 179.8784 -179.6107 0.4979 0.2005 -179.6909 -0.0407 179.945 -179.9991 -0.0134 0.0564 -179.9542 -179.9293 0.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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= 3919 LenP2D= 13921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.54D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00158 0.00303 0.00391 0.00650 0.01381 0.01505 0.01988 0.02077 0.02089 0.02117 0.02134 0.02249 0.02849 0.03925 0.04887 0.05102 0.05119 0.05615 0.05980 0.06094 0.09048 0.09678 0.12377 0.12920 0.13897 0.15578 0.15806 0.15975 0.16041 0.16068 0.16192 0.17995 0.19295 0.21643 0.21987 0.23005 0.23206 0.24305 0.26165 0.29894 0.30820 0.31710 0.32351 0.32596 0.32967 0.33569 0.33907 0.34080 0.34133 0.34862 0.35250 0.37424 0.41298 0.42284 0.43078 0.44693 0.45391 0.46246 0.50158 0.51155 0.52245 0.53481 RFO step: Lambda=-5.18029414D-08. 1 2 0.00076427 0.00000035 0.00000028 0.00000005 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 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 2.77089 1.87409 2.78568 1.93574 1.93295 2.58283 2.58011 2.93939 2.87823 2.93676 2.09756 2.10839 2.09376 2.68512 2.68502 2.10305 2.07914 2.66669 2.07141 2.07400 2.67358 2.06885 2.07110 1.90283 1.99403 2.00679 1.95906 2.04535 1.96570 1.92958 1.88550 1.93704 1.88515 1.85622 1.93108 1.99269 1.87608 1.88887 1.91151 1.86140 2.13655 2.10682 2.03902 1.96471 1.93906 1.84094 1.91446 1.89896 1.90326 2.08801 2.10220 2.09297 2.17334 2.01760 2.09221 2.07418 2.11360 2.09539 2.14645 2.02388 2.11285 1.06496 -1.08998 3.13330 -1.16653 0.96925 3.03018 2.81443 -1.33297 0.72795 -0.00165 3.13119 0.00202 -3.14016 2.98785 0.79251 -1.23032 -1.11723 2.97062 0.94779 0.90730 -1.28804 2.97231 0.84443 -2.34158 -1.32959 1.76758 2.92518 -0.26083 2.92917 -1.18545 0.89518 -1.15968 1.00888 3.08951 0.88649 3.05506 -1.14750 3.10586 -0.03626 0.00707 -3.13506 -3.10245 0.04825 -0.00288 -3.13537 -0.00684 3.13668 3.13528 -0.00439 0.00220 -3.13877 -3.14130 0.00092 0.00000 0.00000 -0.00006 0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00007 -0.00015 -0.00012 -0.00014 -0.00011 -0.00007 -0.00010 -0.00001 0.00004 -0.00003 0.00001 0.00013 0.00013 0.00013 0.00011 0.00011 0.00012 0.00015 0.00015 0.00015 0.00011 0.00017 0.00011 0.00017 0.00010 0.00016 0.00012 0.00011 0.00011 0.00010 0.00009 0.00009 0.00009 0.00008 0.00008 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00007 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00008 0.00001 -0.00024 0.00006 0.00011 -0.00004 0.00003 0.00012 -0.00018 0.00007 -0.00003 -0.00002 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00007 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00004 0.00013 0.00028 -0.00010 -0.00001 0.00003 -0.00024 -0.00005 0.00029 0.00001 -0.00005 -0.00011 -0.00010 0.00010 0.00016 -0.00012 0.00007 0.00006 -0.00002 -0.00003 0.00012 0.00001 0.00006 0.00005 -0.00028 0.00003 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00123 0.00107 0.00099 -0.00021 -0.00015 -0.00006 -0.00047 -0.00042 -0.00033 0.00002 0.00010 -0.00019 0.00008 -0.00052 -0.00043 -0.00054 -0.00030 -0.00021 -0.00032 -0.00052 -0.00043 -0.00054 0.00052 0.00058 0.00060 0.00065 0.00049 0.00054 0.00038 0.00052 0.00042 0.00046 0.00059 0.00049 0.00060 0.00073 0.00063 -0.00016 -0.00013 -0.00021 -0.00018 0.00012 0.00004 0.00018 0.00010 0.00006 0.00006 0.00003 0.00003 0.00016 -0.00014 0.00016 -0.00014 0.00008 0.00000 -0.00024 0.00006 0.00010 -0.00004 0.00003 0.00012 -0.00018 0.00008 -0.00003 -0.00001 0.00004 0.00003 0.00005 -0.00003 -0.00003 0.00007 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00010 0.00023 -0.00007 -0.00001 0.00001 -0.00022 -0.00005 0.00027 0.00001 -0.00003 -0.00009 -0.00013 0.00011 0.00019 -0.00014 0.00006 0.00008 -0.00005 -0.00002 0.00014 -0.00001 0.00006 0.00005 -0.00028 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00114 0.00098 0.00091 -0.00036 -0.00027 -0.00020 -0.00058 -0.00049 -0.00042 0.00001 0.00014 -0.00023 0.00010 -0.00039 -0.00030 -0.00040 -0.00019 -0.00010 -0.00020 -0.00037 -0.00028 -0.00038 0.00064 0.00075 0.00071 0.00082 0.00059 0.00070 0.00050 0.00063 0.00053 0.00055 0.00068 0.00058 0.00069 0.00081 0.00071 -0.00014 -0.00009 -0.00025 -0.00020 0.00011 -0.00002 0.00022 0.00009 0.00006 0.00008 0.00001 0.00003 0.00019 -0.00015 0.00017 -0.00017 2.77098 1.87409 2.78544 1.93580 1.93305 2.58279 2.58014 2.93952 2.87805 2.93684 2.09752 2.10837 2.09379 2.68515 2.68507 2.10302 2.07912 2.66675 2.07143 2.07401 2.67359 2.06886 2.07110 1.90281 1.99412 2.00701 1.95899 2.04534 1.96571 1.92936 1.88545 1.93731 1.88516 1.85619 1.93099 1.99256 1.87619 1.88906 1.91138 1.86145 2.13663 2.10677 2.03900 1.96485 1.93905 1.84100 1.91451 1.89869 1.90329 2.08800 2.10221 2.09298 2.17337 2.01761 2.09218 2.07418 2.11360 2.09540 2.14646 2.02385 2.11287 1.06610 -1.08900 3.13422 -1.16689 0.96899 3.02998 2.81385 -1.33346 0.72753 -0.00164 3.13133 0.00180 -3.14006 2.98746 0.79220 -1.23072 -1.11742 2.97051 0.94759 0.90693 -1.28833 2.97193 0.84507 -2.34083 -1.32888 1.76840 2.92577 -0.26013 2.92967 -1.18482 0.89571 -1.15913 1.00956 3.09009 0.88718 3.05587 -1.14679 3.10572 -0.03635 0.00682 -3.13526 -3.10234 0.04822 -0.00266 -3.13528 -0.00679 3.13676 3.13529 -0.00436 0.00240 -3.13892 -3.14113 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.004731 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.086514e-08 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 7 22 5 19 20 9 11 5 6 7 12 13 14 8 9 15 16 10 17 18 11 21 23 1.4663 0.9917 1.4741 1.0243 1.0229 1.3668 1.3653 1.5555 1.5231 1.5541 1.11 1.1157 1.108 1.4209 1.4209 1.1129 1.1002 1.4112 1.0961 1.0975 1.4148 1.0948 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 19 9 5 5 5 6 6 7 2 2 2 4 4 13 4 4 8 1 1 1 4 4 15 6 6 10 3 3 6 8 8 11 3 3 10 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 19 20 20 11 6 7 12 7 12 12 4 13 14 13 14 14 8 9 9 4 15 16 15 16 16 10 17 17 6 18 18 11 21 21 10 23 23 109.0243 114.2493 114.9804 112.2461 117.1897 112.6265 110.5569 108.031 110.9841 108.0111 106.3538 110.6428 114.1728 107.4915 108.2242 109.5217 106.6503 122.4153 120.7117 116.827 112.5694 111.0999 105.4781 109.6904 108.8025 109.0488 119.6342 120.4474 119.9185 124.5231 115.6 119.875 118.842 121.1006 120.0573 122.9827 115.9599 121.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 19 19 19 20 20 20 11 11 9 9 6 6 6 7 7 7 12 12 12 5 5 7 7 12 12 5 5 5 6 6 6 12 12 12 4 4 9 9 4 4 8 8 6 6 17 17 8 8 21 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 7 7 7 5 5 5 5 5 5 9 9 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 15 16 4 13 14 4 13 14 6 18 10 23 2 13 14 2 13 14 2 13 14 8 9 8 9 8 9 1 15 16 1 15 16 1 15 16 10 17 10 17 3 18 3 18 11 21 11 21 3 23 3 61.0178 -62.451 179.5249 -66.8373 55.5341 173.6166 161.2548 -76.3738 41.7087 -0.0946 179.4038 0.1159 -179.9179 171.1913 45.4072 -70.4922 -64.0123 170.2037 54.3042 51.9845 -73.7995 170.301 48.3824 -134.1628 -76.1799 101.275 167.6007 -14.9445 167.8291 -67.9211 51.29 -66.4451 57.8048 177.0159 50.7922 175.042 -65.7469 177.9529 -2.0776 0.4049 -179.6256 -177.7573 2.7643 -0.165 -179.6433 -0.3922 179.7183 179.6382 -0.2513 0.1263 -179.8382 -179.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316028 0.000000 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13229 0.85953 0.94413 0.89014 1.05414 1.09939 1.30871 0.26113 0.36492 0.50251 1.15942 0.83098 0.84599 0.79436 0.91188 0.95710 1.18396 0.16622 0.15175 0.52958 1.15976 0.83035 0.89199 0.72751 1.01252 0.82794 1.08453 0.00234 0.27132 0.18046 1.17429 0.81399 0.72309 0.62222 0.86109 0.86498 0.91652 0.03408 0.03599 0.16590 1.17436 0.81426 0.72931 0.64948 0.81285 0.90009 0.90295 0.09101 0.17082 0.19948 1.17437 0.81392 0.75436 0.40572 0.92113 0.76830 0.91102 -0.16119 0.21304 -0.22033 1.17440 0.81417 0.74627 0.60707 0.93811 0.75256 0.90184 0.21259 0.06861 0.14865 1.17436 0.81402 0.75598 0.51300 0.93724 0.76362 0.92829 0.03225 0.22510 0.17451 1.17441 0.81403 0.76273 0.54755 0.87481 0.77080 0.94624 0.17790 0.22488 0.22160 1.17437 0.81410 0.75655 0.50839 0.92890 0.76835 0.92976 -0.01697 0.23484 0.10813 1.17442 0.81419 0.76784 0.49969 0.95879 0.76285 0.86670 0.15278 0.21398 0.13064 0.50073 0.25398 0.51116 0.25728 0.51671 0.30012 0.51935 0.28721 0.51726 0.27552 0.51869 0.23344 0.51560 0.22053 0.51111 0.22082 0.51215 0.23430 0.51707 0.24817 0.49207 0.16110 0.51613 0.23963 0.9679 2.3778 -3.8318 4.6123 -63.3788 -70.7024 -67.6707 5.9698 1.4884 -2.6151 3.8719 -3.4517 -0.4201 5.9698 1.4884 -2.6151 7.2876 19.0385 -4.5427 -12.7900 23.6949 -35.1373 -8.1897 -3.0806 2.1353 -3.5353 -1489.1702 -564.8922 -335.6119 29.7997 9.6878 90.8031 -0.7711 9.0580 -17.1919 -379.8543 -398.8040 -154.9891 -15.9809 -2.8282 -20.5733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267269 0.000000 4.540944 6.171164 0.000000 2.512828 2.491824 3.843221 0.000000 3.860236 1.474120 4.922371 1.555460 0.000000 3.066650 3.846285 2.467401 1.523094 2.561674 0.000000 1.466294 3.021587 4.671729 1.554068 2.555814 2.535789 0.000000 3.971956 4.519812 2.840252 2.580503 3.086321 1.420903 3.284156 0.000000 3.473241 4.899532 1.366773 2.559123 3.755502 1.420850 3.487166 2.420749 0.000000 4.944748 5.890420 2.443140 3.863261 4.438598 2.448102 4.532469 1.411150 2.760212 0.000000 5.146635 6.560026 1.365334 4.317541 5.166596 2.796239 5.068117 2.432939 2.331863 1.414796 0.000000 2.654489 2.659653 3.978395 1.109980 2.172635 2.144143 2.149089 3.454368 2.614005 4.587487 4.753045 0.000000 4.678374 2.182844 4.727061 2.179389 1.115710 2.685037 3.504626 3.116923 3.696209 4.289078 4.939085 2.581908 0.000000 4.169420 2.093427 5.292191 2.190628 1.107969 2.897406 2.746345 2.925945 4.267479 4.283503 5.268795 3.086590 1.783480 0.000000 2.136219 3.516572 4.895625 2.195249 2.863311 2.766844 1.112888 3.006752 3.900150 4.220737 4.996499 3.079058 3.802011 2.605737 0.000000 2.054653 2.595170 5.673880 2.174358 2.708320 3.476781 1.100235 4.244254 4.418366 5.556607 6.123369 2.498323 3.769716 2.946353 1.802299 0.000000 4.276299 4.249513 3.936318 2.813828 2.872802 2.190668 3.302871 1.096142 3.427641 2.176208 3.429981 3.852739 3.040000 2.331698 2.763506 4.117401 0.000000 3.407757 4.936451 2.090191 2.769146 4.049178 2.185601 3.654213 3.425276 1.097511 3.857121 3.306671 2.368295 4.029341 4.765617 4.326820 4.428848 4.353058 0.000000 4.503257 1.024349 6.283136 2.809047 2.112502 4.162983 3.489599 5.057880 4.976150 6.367858 6.852334 2.552003 2.522473 2.985625 4.204921 3.033883 4.968489 4.803611 0.000000 5.148611 1.022874 7.012685 3.399823 2.119633 4.655784 3.826525 5.121385 5.792041 6.485271 7.281793 3.669469 2.652293 2.350969 4.126225 3.320958 4.671385 5.902620 1.699680 0.000000 5.812846 6.600881 3.421209 4.763300 5.143451 3.449334 5.326081 2.187675 3.854353 1.094787 2.179859 5.576784 4.975923 4.793056 4.833690 6.321575 2.523409 4.950774 7.170979 7.081209 0.000000 0.991723 4.858561 3.778401 2.706962 4.176379 2.723909 2.020286 3.536069 2.902806 4.287821 4.355295 2.931204 4.844981 4.439197 2.419411 2.886372 4.021782 2.977725 5.111733 5.753771 5.165574 0.000000 6.113761 7.642453 2.091737 5.412148 6.237954 3.891676 6.124560 3.436730 3.308176 2.191507 1.095979 5.814787 5.953884 6.305906 6.009097 7.192269 4.351396 4.175304 7.924307 8.347212 2.528563 5.261923 0.000000 1.7904472 0.6827922 0.5899467 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 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 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 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= 3917 LenP2D= 13881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.60D-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= 132 132 132 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.907388438962 -495.974106739484 -0.066718300523 -496.082409459550 -0.108302720065 -496.088031326646 -0.005621867096 -496.090324141757 -0.002292815112 -496.090457372515 -0.000133230757 -496.090461031577 -0.000003659063 -496.090464139356 -0.000003107779 -496.090461797104 0.000002342252 -496.090461854383 -0.000000057279 -496.090461858813 -0.000000004430 -496.090461904743 -0.000000045930 -496.090461907072 -0.000000002329 -496.090461907136 -0.000000000064 -496.090461907153 -0.000000000017 -496.090461907158 -0.000000000005 -496.090461907 16 4.940148446170e+02 -2.359910881181e+03 7.678565744810e+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. 3.80803097e-01 9.35498757e-01 -1.50755483e+00 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002457063 -0.023554296 0.007868878 -0.010265403 0.001627362 -0.005193688 -0.008754379 -0.001906890 0.009138818 0.006058734 0.003652684 0.004728841 0.001443072 0.007688836 0.013820770 0.007734988 -0.005140720 0.010102102 0.008564367 0.001201212 0.002513414 0.002704513 0.001473029 -0.007624476 -0.002004563 -0.001095335 0.001482885 -0.006710215 0.002306358 -0.004980805 -0.005816744 -0.000266323 0.002021004 -0.002018131 0.004191507 -0.011820802 0.003893870 -0.004860810 -0.001563410 -0.000560508 -0.001086025 -0.004756391 0.000693858 0.007418072 -0.005409310 -0.001157335 0.005324796 -0.002791697 0.002644147 0.000792433 -0.003809429 0.001034781 0.000370317 -0.001205205 0.004601988 0.013170971 0.002873628 0.007571719 -0.012408301 -0.001671043 -0.003045597 0.001288537 -0.003930825 -0.009088993 -0.000145066 0.000502053 0.000018770 -0.000042346 -0.000295312 0.023554296 0.006143112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.098068862109 -496.098084943050 -0.000016080941 -496.098084988365 -0.000000045315 -496.098085080255 -0.000000091890 -496.098085098519 -0.000000018265 -496.098085099227 -0.000000000708 -496.098085099333 -0.000000000105 -496.098085099344 -0.000000000011 -496.098085099339 0.000000000005 -496.098085099 9 4.936632677881e+02 -2.350166818470e+03 7.633146064014e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752346 -14.004541 -13.982379 -9.941501 -9.939687 -9.936708 -9.935375 -9.931331 -9.930555 -9.925206 -9.915914 -0.919530 -0.869134 -0.810822 -0.752866 -0.715793 -0.673230 -0.601611 -0.584620 -0.574613 -0.524813 -0.478553 -0.461642 -0.448624 -0.439779 -0.423800 -0.405356 -0.388749 -0.370876 -0.368815 -0.364364 -0.352455 -0.343341 -0.315976 -0.307981 -0.273441 -0.261547 -0.243163 -0.213994 -0.205101 -0.184928 -0.070136 -0.055641 0.045486 0.060671 0.069311 0.078106 0.101750 0.104878 0.125422 0.126626 0.129709 0.140793 0.144595 0.148053 0.161009 0.173837 0.180282 0.193141 0.197150 0.212125 0.235062 0.240106 0.241183 0.267410 0.274421 0.289166 0.298982 0.315910 0.322886 0.325606 0.342831 0.354215 0.360150 0.372354 0.373007 0.390114 0.395492 0.409666 0.415477 0.443745 0.453023 0.464726 0.478597 0.481956 0.512927 0.536711 0.552016 0.573637 0.606709 0.617027 0.624976 0.636414 0.644734 0.679209 0.691071 0.727555 0.786962 0.820244 0.845884 0.872319 0.895174 0.908990 0.922484 0.931057 0.961454 0.969938 0.987664 1.003859 1.055353 1.067227 1.095569 1.104522 1.151415 1.174093 1.193077 1.206181 1.280478 1.351228 1.354319 1.426156 1.484708 1.661529 22.329092 22.481652 22.544768 22.575512 22.589158 22.648316 22.682838 22.716806 31.462117 31.509447 41.494366 29.118925 22.046671 22.049901 15.955828 15.954515 15.959313 15.959899 15.954631 15.954812 15.955020 15.956553 2.532643 1.827250 1.752924 1.678765 1.640648 1.662685 1.593180 1.510980 1.592892 1.472525 1.027787 1.329061 1.333824 1.484711 1.315334 1.291623 1.315870 1.248538 1.313204 1.317164 1.230845 1.390348 1.567300 1.265492 1.842169 1.461695 1.268249 2.173384 1.873423 1.651056 1.596225 1.478017 1.385436 1.264747 1.804564 1.266389 1.137846 1.275969 1.263424 1.249851 1.424756 1.440064 1.303465 1.325505 1.519715 1.442524 1.483307 1.346580 1.439947 1.231971 1.231424 1.736151 1.388846 1.158069 1.311964 1.311724 1.816913 1.424811 1.517424 1.744942 1.570152 1.843466 1.583839 1.945160 1.789969 2.054367 2.292422 2.242323 2.225943 2.273531 2.308934 1.603851 1.850527 2.002212 2.253622 2.264761 2.579756 2.304547 2.103154 2.304751 2.685706 2.252831 2.353438 1.919237 2.432727 2.339265 2.502974 2.560873 2.643507 2.841829 2.965697 2.768681 2.824860 3.209533 2.951174 2.972258 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13236 0.85948 0.94747 0.90628 1.03644 1.11178 1.28593 0.25519 0.39731 0.50345 1.15927 0.83125 0.82850 0.76328 0.92586 1.19135 0.96854 0.20221 0.52295 0.18682 1.15981 0.83030 0.89455 0.74258 1.00320 0.84181 1.06312 0.00704 0.27253 0.18186 1.17431 0.81399 0.72448 0.61860 0.85199 0.86630 0.91413 0.02172 0.02484 0.17535 1.17435 0.81429 0.72868 0.64617 0.79542 0.89580 0.92565 0.06075 0.18050 0.20831 1.17441 0.81395 0.75384 0.42268 0.91492 0.76965 0.89591 -0.16335 0.19384 -0.20227 1.17443 0.81418 0.74397 0.62036 0.95156 0.74199 0.88197 0.21942 0.06548 0.14220 1.17440 0.81404 0.75593 0.53343 0.92989 0.76394 0.91336 0.03253 0.22553 0.16890 1.17442 0.81405 0.76196 0.55385 0.87180 0.77628 0.93567 0.17288 0.23546 0.22589 1.17440 0.81412 0.75627 0.51615 0.92178 0.77311 0.91665 -0.01672 0.23062 0.11451 1.17444 0.81420 0.76857 0.50221 0.95715 0.76438 0.85722 0.15134 0.21355 0.13270 0.51204 0.27536 0.51353 0.27408 0.51661 0.28647 0.51499 0.30948 0.51177 0.22451 0.51575 0.24505 0.51614 0.22239 0.50166 0.23070 0.50219 0.21663 0.51367 0.25587 0.48874 0.16764 0.51603 0.24054 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 C C C C C C C C H H H H H H H H H H H H -0.435698 -0.580024 0.003202 -0.185704 -0.429920 0.426406 -0.355585 -0.311944 -0.522252 -0.200894 -0.335739 0.212596 0.212390 0.196920 0.175534 0.263719 0.239205 0.261468 0.267637 0.281181 0.230459 0.343614 0.243428 0.00000 3.33563635e-01 1.41793983e+00 -9.00998901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8478 3.6040 -2.2901 4.3535 -65.8445 -71.3448 -63.3911 9.2200 7.2824 -0.1758 1.0157 -4.4846 3.4690 9.2200 7.2824 -0.1758 -9.5234 19.0418 4.5548 -10.1000 38.6918 -14.3686 6.9776 6.0223 -0.2134 3.0596 -1645.4563 -600.9554 -308.6104 73.4411 92.5087 72.2534 40.8597 39.0782 27.7301 -380.1589 -352.3344 -143.7016 14.8703 -4.5862 -2.0802 0 -496.0980851 5.035E-9 2.438E-5 0.7551127,-3.3342185,2.5791058,6.8548562,5.4143134,-0.1307196 C01 [X(C8H12N2O1)] 0.3335636 1.4179398 -0.9009989 @ 0.000003267 -0.000000291 0.000009656 -0.000098183 -0.000021859 0.000005276 0.000017352 -0.000001360 0.000008782 -0.000074450 -0.000011015 0.000020291 0.000066367 0.000020311 -0.000002095 0.000059692 0.000002729 0.000002034 0.000020677 -0.000023010 -0.000030718 -0.000003415 0.000002493 -0.000012345 -0.000025647 0.000016980 0.000003620 -0.000008372 0.000009483 -0.000000371 -0.000004062 -0.000022186 -0.000018456 0.000006090 -0.000002318 -0.000003540 0.000022319 0.000008110 0.000008504 -0.000012712 -0.000014227 -0.000015539 -0.000000442 0.000001177 0.000013304 -0.000003020 0.000003056 0.000012619 0.000001694 0.000006712 -0.000000058 0.000000485 -0.000001220 0.000005955 -0.000006150 -0.000014182 0.000061845 0.000040258 0.000034657 -0.000053816 0.000001138 0.000002281 -0.000005400 -0.000003355 -0.000005399 -0.000013575 0.000000467 0.000009074 0.000004026 140.09839999999997 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000193997 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6085.inp" -scrdir="/scratch/" chk=000193997-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 000193997 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 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| 0.000210 0.000053 0.121356 0.036033 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.309711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.0908564366 134 312 134 41 41 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 0 140.09839999999997 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.267268 0.000000 4.540944 6.171164 0.000000 2.512827 2.491824 3.843221 0.000000 3.860236 1.474120 4.922371 1.555461 0.000000 3.066650 3.846285 2.467401 1.523094 2.561674 0.000000 1.466294 3.021588 4.671729 1.554069 2.555814 2.535790 0.000000 3.971957 4.519812 2.840253 2.580504 3.086320 1.420904 3.284157 0.000000 3.473241 4.899531 1.366773 2.559123 3.755501 1.420850 3.487166 2.420749 0.000000 4.944748 5.890420 2.443140 3.863261 4.438597 2.448102 4.532469 1.411150 2.760212 0.000000 5.146635 6.560025 1.365334 4.317541 5.166596 2.796239 5.068117 2.432939 2.331864 1.414797 0.000000 2.654488 2.659653 3.978395 1.109980 2.172635 2.144143 2.149089 3.454368 2.614005 4.587487 4.753045 0.000000 4.678374 2.182843 4.727061 2.179389 1.115710 2.685037 3.504626 3.116923 3.696210 4.289078 4.939085 2.581908 0.000000 4.169421 2.093427 5.292191 2.190628 1.107969 2.897406 2.746345 2.925945 4.267479 4.283502 5.268795 3.086591 1.783480 0.000000 2.136219 3.516571 4.895625 2.195249 2.863310 2.766844 1.112887 3.006753 3.900149 4.220737 4.996499 3.079058 3.802011 2.605737 0.000000 2.054652 2.595170 5.673880 2.174358 2.708320 3.476781 1.100235 4.244254 4.418366 5.556606 6.123369 2.498323 3.769716 2.946353 1.802298 0.000000 4.276299 4.249513 3.936318 2.813828 2.872801 2.190668 3.302871 1.096142 3.427641 2.176208 3.429982 3.852739 3.040000 2.331697 2.763507 4.117401 0.000000 3.407757 4.936451 2.090191 2.769146 4.049179 2.185601 3.654213 3.425277 1.097511 3.857122 3.306671 2.368296 4.029341 4.765618 4.326821 4.428849 4.353058 0.000000 4.503256 1.024349 6.283136 2.809046 2.112502 4.162983 3.489600 5.057879 4.976149 6.367858 6.852334 2.552003 2.522472 2.985625 4.204920 3.033883 4.968488 4.803611 0.000000 5.148611 1.022874 7.012685 3.399823 2.119634 4.655784 3.826526 5.121385 5.792040 6.485271 7.281793 3.669469 2.652292 2.350970 4.126225 3.320958 4.671384 5.902620 1.699679 0.000000 5.812846 6.600881 3.421209 4.763299 5.143450 3.449334 5.326081 2.187675 3.854353 1.094786 2.179859 5.576784 4.975923 4.793056 4.833690 6.321574 2.523409 4.950774 7.170979 7.081209 0.000000 0.991724 4.858560 3.778401 2.706961 4.176379 2.723910 2.020286 3.536070 2.902805 4.287821 4.355295 2.931204 4.844981 4.439197 2.419411 2.886372 4.021782 2.977726 5.111733 5.753771 5.165574 0.000000 6.113762 7.642452 2.091737 5.412148 6.237953 3.891675 6.124559 3.436729 3.308177 2.191507 1.095979 5.814787 5.953885 6.305906 6.009097 7.192269 4.351396 4.175304 7.924307 8.347212 2.528562 5.261923 0.000000 C8H12N2O 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 0 140.09839999999997 AuxInfo=1/0/N:10,8,11,5,9,7,6,4,2,3,1/CRV:1.3,2.3,3.3,5.3,7.3,10.2/rA:23ONN2CCC3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;s4;s1s4;s6;s3s6;s8;s3s10;s4;s5;s5;s7;s7;s8;s9;s2;s2;s10;s1;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7904472 0.6827922 0.5899467 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= 3917 LenP2D= 13881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.60D-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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -495.922762410912 -495.986464313335 -0.063701902423 -496.089302968957 -0.102838655623 -496.094926942925 -0.005623973967 -496.097756843215 -0.002829900290 -496.098027421893 -0.000270578679 -496.098037573986 -0.000010152092 -496.098041616689 -0.000004042703 -496.098026410415 0.000015206274 -496.098026443040 -0.000000032625 -496.098026476452 -0.000000033412 -496.098026507871 -0.000000031418 -496.098026511170 -0.000000003300 -496.098026511264 -0.000000000094 -496.098026511280 -0.000000000016 -496.098026511275 0.000000000005 -496.098026511 16 4.936635042032e+02 -2.350167148056e+03 7.633147609047e+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= 5.30D-15 1.39D-09 XBig12= 2.02D+02 5.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 5.39D+01 1.44D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 2.59D-01 5.77D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 8.74D-05 1.05D-03. 39 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 1.44D-08 1.13D-05. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 9.92D-13 8.09D-08. 1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 2.99D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.172 -1.145 80.397 -1.534 15.876 83.174 224.743 -3.119 137.532 0.252 50.648 161.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719.600S 2017-10-21T17:39:01.000+02:00 -18.75235 -14.00454 -13.98238 -9.94149 -9.93968 -9.93671 -9.93537 -9.93132 -9.93055 -9.92520 -9.91590 -0.91953 -0.86913 -0.81082 -0.75286 -0.71579 -0.67323 -0.60161 -0.58462 -0.57461 -0.52481 -0.47855 -0.46164 -0.44862 -0.43977 -0.42380 -0.40535 -0.38875 -0.37088 -0.36881 -0.36436 -0.35245 -0.34334 -0.31598 -0.30798 -0.27344 -0.26155 -0.24316 -0.21399 -0.20510 -0.18493 -0.07013 -0.05563 0.04549 0.06067 0.06932 0.07811 0.10175 0.10488 0.12543 0.12663 0.12972 0.14080 0.14460 0.14806 0.16102 0.17384 0.18028 0.19314 0.19715 0.21212 0.23506 0.24010 0.24119 0.26742 0.27444 0.28916 0.29898 0.31590 0.32290 0.32560 0.34285 0.35420 0.36018 0.37235 0.37301 0.39011 0.39549 0.40971 0.41548 0.44373 0.45301 0.46472 0.47862 0.48198 0.51295 0.53671 0.55200 0.57365 0.60670 0.61703 0.62498 0.63642 0.64474 0.67921 0.69108 0.72754 0.78697 0.82025 0.84589 0.87231 0.89518 0.90899 0.92248 0.93106 0.96145 0.96996 0.98768 1.00388 1.05535 1.06724 1.09557 1.10452 1.15143 1.17409 1.19308 1.20619 1.28048 1.35123 1.35433 1.42617 1.48474 1.66154 22.32910 22.48166 22.54477 22.57552 22.58916 22.64832 22.68285 22.71681 31.46212 31.50945 41.49436 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 C C C C C C C C H H H H H H H H H H H H -0.435697 -0.580031 0.003178 -0.185704 -0.429901 0.426756 -0.355661 -0.312162 -0.522266 -0.200915 -0.335702 0.212579 0.212377 0.196901 0.175554 0.263723 0.239200 0.261470 0.267644 0.281178 0.230456 0.343610 0.243412 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 C C C C C C C C -0.092087 -0.031209 0.003178 0.026875 -0.020624 0.426756 0.083617 -0.072962 -0.260796 0.029541 -0.092290 0.00000 -3.66751015e-01 -1.60140754e+00 -4.84646769e-01 1.32171647e+02 -1.14532904e+00 8.03968376e+01 -1.53425585e+00 1.58764024e+01 8.31738568e+01 -20.2848 -13.3642 -11.0698 0.0003 0.0005 0.0006 15.9882 73.4383 94.9283 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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