Gaussian 09 GINC-KIMIK2125 CBGUSER 000068476 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26515.inp" -scrdir="/scratch/" chk=000068476.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 11 4 11 5 18 19 4 5 6 7 8 9 12 10 13 11 14 10 15 16 17 1.3465 1.3528 1.415 1.0084 1.0122 1.4107 1.4013 1.4052 1.3921 1.3875 1.3919 1.0854 1.3971 1.0885 1.3801 1.0846 1.3894 1.0857 1.0862 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 18 4 4 5 1 1 3 2 2 3 3 3 9 4 4 10 5 5 11 6 6 10 7 7 9 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 18 19 19 5 6 6 3 7 7 3 8 8 9 12 12 10 13 13 11 14 14 10 15 15 9 16 16 8 17 17 118.2146 122.2866 119.1053 118.608 118.088 120.3291 121.5829 121.8461 120.0891 118.0648 121.7676 118.0326 120.1998 120.4013 122.708 116.8907 121.6145 119.8019 118.5836 117.5306 122.0104 120.459 119.57 120.2329 120.1971 120.0204 119.9109 120.0686 124.1209 115.0489 120.8302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 18 18 19 19 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 2 2 3 3 3 3 12 12 4 4 13 13 5 5 14 14 6 6 15 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 11 11 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 3 7 8 17 3 8 3 8 1 7 1 7 2 8 2 8 9 12 9 12 10 13 10 13 11 14 11 14 10 15 10 15 9 16 9 16 1 17 1 17 7 16 7 16 0.0097 179.9951 -0.0048 -179.999 -0.0672 179.9328 -179.9611 0.0389 -0.0097 -179.9953 179.9948 0.0092 -179.9954 0.0046 0.0 180.0 -0.0047 -179.9984 180.0 0.0063 -179.9952 0.0097 -0.0093 179.9956 180.0 0.0 0.0 180.0 0.0 180.0 179.9941 -0.0059 0.0048 -179.9952 180.0 0.0 0.0 179.9939 180.0 -0.0061 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3283 LenP2D= 12092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.11D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01493 0.01493 0.01947 0.02040 0.02058 0.02100 0.02120 0.02149 0.02156 0.02181 0.02194 0.02214 0.02239 0.02297 0.02339 0.02343 0.12389 0.16000 0.16000 0.16000 0.16000 0.16012 0.16073 0.16312 0.21509 0.22124 0.22503 0.22896 0.24551 0.25007 0.25723 0.34993 0.35260 0.35301 0.35357 0.35390 0.35474 0.37167 0.41529 0.42185 0.44395 0.44936 0.45511 0.45610 0.46129 0.46471 0.47059 0.47750 0.49627 0.52928 0.53673 RFO step: Lambda=-3.23945191D-06. 1 2 0.00086625 0.00000054 0.00000033 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62915 2.55247 2.62032 1.91753 1.92046 2.74336 2.74471 2.70465 2.70764 2.66764 2.64252 2.07407 2.63934 2.06827 2.68551 2.07103 2.70085 2.07026 2.07067 2.07352 2.03034 2.12653 2.09702 2.05964 2.05092 2.07495 2.15732 2.15889 2.05164 2.07266 2.11619 2.11118 2.05581 2.11232 2.10624 2.06463 2.11299 2.04153 2.12866 2.09107 2.10387 2.08824 2.09618 2.09529 2.09171 2.09727 2.09628 2.08964 2.17934 2.02365 2.08019 0.00000 3.14158 -0.00002 3.14159 -0.00033 3.14128 -3.14150 0.00011 0.00003 -3.14155 -3.14157 0.00003 3.14158 -0.00003 -0.00001 3.14157 -0.00002 3.14152 3.14156 -0.00008 3.14159 0.00000 -0.00002 3.14158 3.14159 -0.00002 0.00001 3.14159 0.00000 3.14159 -3.14155 0.00004 -0.00001 -3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14156 0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00043 -0.00023 0.00029 0.00005 -0.00005 -0.00093 -0.00023 0.00000 -0.00022 -0.00036 0.00000 -0.00007 0.00004 -0.00003 0.00002 -0.00012 0.00004 -0.00007 -0.00009 -0.00004 -0.00005 0.00004 -0.00002 -0.00002 0.00018 0.00013 -0.00030 -0.00008 -0.00016 0.00024 -0.00019 0.00011 0.00008 -0.00017 0.00018 -0.00001 -0.00010 0.00002 0.00008 -0.00009 0.00018 -0.00009 0.00002 0.00000 -0.00002 -0.00012 0.00011 0.00001 -0.00004 -0.00004 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00059 -0.00018 -0.00019 -0.00003 0.00001 -0.00074 0.00059 0.00006 0.00012 -0.00032 -0.00026 -0.00001 -0.00029 -0.00001 -0.00003 0.00000 0.00003 -0.00005 -0.00004 0.00001 -0.00041 -0.00014 0.00059 -0.00046 0.00019 -0.00036 0.00017 0.00016 -0.00050 0.00034 -0.00009 0.00048 -0.00038 0.00025 -0.00035 0.00009 -0.00002 -0.00085 0.00087 0.00021 0.00007 -0.00027 0.00000 0.00024 -0.00024 -0.00020 0.00050 -0.00030 0.00024 0.00042 -0.00065 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 -0.00033 0.00067 0.00017 -0.00011 -0.00193 -0.00078 -0.00003 -0.00049 -0.00060 0.00018 -0.00015 0.00027 -0.00006 0.00022 -0.00032 0.00026 -0.00016 -0.00021 -0.00010 0.00004 0.00034 -0.00041 0.00007 0.00052 0.00061 -0.00112 -0.00033 -0.00034 0.00066 -0.00076 0.00045 0.00030 -0.00091 0.00108 -0.00017 -0.00051 0.00035 0.00016 -0.00045 0.00100 -0.00055 0.00038 -0.00027 -0.00011 -0.00023 0.00027 -0.00004 -0.00009 -0.00055 0.00064 -0.00001 0.00002 0.00000 0.00000 0.00010 0.00012 -0.00005 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00125 -0.00051 0.00048 0.00014 -0.00010 -0.00267 -0.00019 0.00003 -0.00037 -0.00092 -0.00008 -0.00016 -0.00003 -0.00007 0.00019 -0.00032 0.00029 -0.00021 -0.00025 -0.00009 -0.00037 0.00020 0.00019 -0.00039 0.00071 0.00024 -0.00095 -0.00017 -0.00083 0.00100 -0.00085 0.00093 -0.00008 -0.00066 0.00074 -0.00008 -0.00052 -0.00050 0.00102 -0.00024 0.00106 -0.00082 0.00038 -0.00003 -0.00035 -0.00043 0.00077 -0.00033 0.00015 -0.00014 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00013 0.00014 -0.00007 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 2.63040 2.55196 2.62080 1.91766 1.92035 2.74069 2.74451 2.70468 2.70727 2.66672 2.64243 2.07391 2.63931 2.06820 2.68570 2.07071 2.70114 2.07005 2.07043 2.07343 2.02997 2.12673 2.09721 2.05925 2.05163 2.07519 2.15637 2.15872 2.05081 2.07366 2.11534 2.11211 2.05574 2.11166 2.10697 2.06455 2.11247 2.04103 2.12969 2.09083 2.10494 2.08742 2.09656 2.09526 2.09136 2.09683 2.09704 2.08931 2.17949 2.02352 2.08018 -0.00001 -3.14159 -0.00002 3.14159 -0.00019 3.14143 -3.14157 0.00004 0.00004 -3.14157 -3.14156 0.00002 3.14158 -0.00004 -0.00001 3.14156 -0.00002 3.14154 3.14157 -0.00006 3.14158 -0.00001 0.00000 3.14159 3.14158 -0.00002 0.00001 -3.14159 0.00001 3.14159 -3.14156 0.00003 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14157 0.00001 0.00001 -3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000929 0.000142 0.003707 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.875713e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 2 3 3 3 4 5 6 6 7 7 8 8 9 9 10 11 4 11 5 18 19 4 5 6 7 8 9 12 10 13 11 14 10 15 16 17 1.3913 1.3507 1.3866 1.0147 1.0163 1.4517 1.4524 1.4312 1.4328 1.4117 1.3984 1.0976 1.3967 1.0945 1.4211 1.0959 1.4292 1.0955 1.0958 1.0973 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 4 5 5 18 4 4 5 1 1 3 2 2 3 3 3 9 4 4 10 5 5 11 6 6 10 7 7 9 1 1 8 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 18 19 19 5 6 6 3 7 7 3 8 8 9 12 12 10 13 13 11 14 14 10 15 15 9 16 16 8 17 17 116.33 121.8411 120.1503 118.0086 117.509 118.8856 123.6054 123.695 117.5502 118.7548 121.2489 120.9617 117.7894 121.027 120.6784 118.2946 121.0656 116.971 121.9634 119.8095 120.5431 119.6474 120.1025 120.0512 119.8463 120.1645 120.1078 119.7278 124.867 115.9468 119.1862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 11 11 4 4 18 18 19 19 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 2 2 3 3 3 3 12 12 4 4 13 13 5 5 14 14 6 6 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 11 11 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 3 7 8 17 3 8 3 8 1 7 1 7 2 8 2 8 9 12 9 12 10 13 10 13 11 14 11 14 10 15 10 15 9 16 9 16 1 17 1 17 7 16 7 -0.0003 -180.0009 -0.0011 179.9997 -0.0187 179.9823 -179.995 0.006 0.0018 -179.9975 -179.9987 0.0019 179.999 -0.0019 -0.0004 179.9986 -0.0014 179.9959 179.998 -0.0047 179.9996 -0.0001 -0.001 179.9993 179.9997 -0.0011 0.0007 -180.0001 -0.0001 179.9996 -179.9974 0.0023 -0.0005 180.0002 179.9992 0.0 0.0009 -179.9999 -179.9983 0.0008 0.001 -179.9997 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.197047 0.000000 2.409872 2.460504 0.000000 1.346507 3.726868 1.410655 0.000000 2.782455 1.415042 1.401347 2.411473 0.000000 3.683375 2.882312 1.405250 2.442679 2.449737 0.000000 2.372848 4.863071 2.403236 1.392067 3.674553 2.775226 0.000000 2.414345 2.402740 2.417691 2.763852 1.387547 3.712308 4.155789 0.000000 4.168321 4.274041 2.427286 2.822004 3.717314 1.391891 2.413410 4.844806 0.000000 3.658211 5.092032 2.788651 2.434916 4.189825 2.403394 1.397120 5.019848 1.389355 0.000000 1.352760 3.654265 2.730383 2.316325 2.366468 4.135249 3.598186 1.380085 4.967239 4.751224 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2.079739 4.609060 3.892993 3.313780 3.439389 5.320441 4.492615 2.178152 6.092955 5.745804 1.097260 6.006983 4.585414 2.498316 7.176640 6.654086 0.000000 4.905850 1.014711 2.702211 4.133872 2.106400 2.660849 5.116604 3.362774 4.018239 5.077323 4.553523 2.030427 6.142097 3.705738 4.492476 6.095745 5.506373 0.000000 4.863535 1.016263 3.394364 4.572404 2.090706 3.980059 5.845236 2.644192 5.377044 6.176676 4.055471 3.647764 6.729895 2.467520 6.033019 7.258314 4.765268 1.740963 0.000000 1.9015448 1.1194341 0.7046240 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3281 LenP2D= 12025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.488694907632 -456.539522154320 -0.050827246688 -456.608597274363 -0.069075120043 -456.247408649064 0.361188625300 -456.602610302508 -0.355201653445 -456.649009397843 -0.046399095335 -456.649103857360 -0.000094459517 -456.649135931944 -0.000032074584 -456.649140767550 -0.000004835606 -456.649046712257 0.000094055294 -456.649046769601 -0.000000057344 -456.649046766913 0.000000002687 -456.649046906632 -0.000000139718 -456.649046913207 -0.000000006575 -456.649046913396 -0.000000000190 -456.649046913441 -0.000000000045 -456.649046913449 -0.000000000008 -456.649046913 17 4.550870331771e+02 -2.177208115171e+03 7.079821398382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95802877e-01 -1.71375348e+00 1.17065518e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022532961 0.034436782 -0.000010235 -0.006170958 0.019609533 0.000005648 -0.009066992 -0.020081428 -0.000016522 0.002107641 -0.004631649 0.000024858 0.034145701 -0.049534036 0.000009807 -0.016203593 -0.009037911 0.000010962 -0.036156899 0.012570962 -0.000011338 0.012578755 -0.008779158 -0.000007354 0.003768557 -0.024445969 -0.000001624 -0.002779746 0.025984094 -0.000000241 -0.014024970 0.029986705 0.000004831 0.003961959 -0.006535627 -0.000006706 0.003498817 0.005156854 0.000001164 0.006177165 -0.002589946 0.000001032 -0.004395991 -0.005070498 0.000000496 -0.005726508 0.002724808 0.000001458 0.006075406 0.005362458 -0.000001588 -0.003148421 -0.003888626 -0.000002048 0.002827115 -0.001237347 -0.000002598 0.049534036 0.013898282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -456.661458529553 -456.661494590472 -0.000036060919 -456.661487001535 0.000007588937 -456.661496317318 -0.000009315784 -456.661496674334 -0.000000357016 -456.661496685861 -0.000000011527 -456.661496691669 -0.000000005808 -456.661496691974 -0.000000000304 -456.661496691986 -0.000000000012 -456.661496691993 -0.000000000008 -456.661496692 10 4.543434073668e+02 -2.157563634480e+03 6.986246045302e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104109. IVT= 67980 IEndB= 67980 NGot= 4160749568 MDV= 4128669588 LenX= 4128669588 LenY= 4128653271 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= 8001 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 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 -14.025936 -13.977657 -9.967719 -9.934510 -9.927056 -9.920856 -9.914769 -9.909929 -9.907770 -9.902831 -9.900646 -0.864982 -0.842119 -0.766967 -0.711487 -0.677882 -0.669144 -0.581784 -0.571706 -0.542854 -0.503263 -0.486899 -0.459427 -0.441933 -0.403970 -0.399513 -0.384688 -0.371834 -0.368819 -0.358389 -0.314019 -0.313314 -0.304407 -0.296019 -0.230245 -0.225193 -0.191741 -0.183400 -0.069383 -0.043215 -0.005256 0.038720 0.046871 0.082776 0.109431 0.124129 0.135801 0.136920 0.151051 0.154964 0.162952 0.176037 0.202518 0.221823 0.237074 0.241245 0.249284 0.250022 0.263113 0.270231 0.295983 0.309695 0.318285 0.329105 0.342504 0.351227 0.356385 0.358807 0.362819 0.376270 0.380637 0.384676 0.400560 0.409018 0.413304 0.423260 0.434441 0.443950 0.459882 0.460648 0.477294 0.515468 0.536974 0.548924 0.580156 0.593789 0.620646 0.623057 0.633456 0.665502 0.683021 0.696755 0.742084 0.764189 0.781391 0.823044 0.872204 0.918695 0.934663 0.937988 0.959404 0.979050 0.999195 1.024897 1.082918 1.130198 1.146541 1.158654 1.172793 1.222972 1.307322 1.328714 1.415818 1.451457 1.501453 22.266949 22.482937 22.546593 22.573668 22.609585 22.667338 22.688551 22.725979 22.778545 31.477252 31.567326 22.046658 22.046127 15.956847 15.954253 15.955644 15.953235 15.954815 15.955826 15.955941 15.954186 15.954328 1.797797 1.898214 1.557977 1.730195 1.662204 1.660405 1.607433 1.531186 1.485610 1.322673 1.464493 1.415465 1.273161 1.469888 1.414096 1.316126 1.402888 1.007939 1.326236 1.193115 1.411740 1.505234 1.172668 1.282169 1.182484 1.884405 1.508045 1.519666 1.450322 1.669743 1.340130 1.649652 1.179499 1.280387 1.300976 1.170312 1.963596 1.171505 1.398668 1.448363 1.329207 1.489137 1.076664 1.282452 1.122372 1.518989 1.375262 1.277369 1.225914 1.300464 1.766423 1.375928 1.647027 1.776632 1.876003 1.412322 1.470973 2.022475 1.792305 1.763218 1.916675 2.335072 1.529676 1.490367 2.241159 2.300350 1.895815 1.607613 2.502501 1.812046 1.671553 1.790597 2.898185 2.756848 2.144469 2.481868 2.121667 3.358768 2.273682 2.018634 2.737969 2.430886 2.321481 2.028837 2.707588 2.881072 3.088721 2.876417 2.896267 2.739339 2.750336 2.896978 2.997844 2.590279 2.811701 2.894038 2.582102 2.777900 2.606103 2.804166 3.047617 3.438416 2.976906 3.864902 57.412517 57.407252 57.403863 57.401438 57.408199 57.399539 57.399227 57.390117 57.379253 80.071403 80.068961 4.543434073668D+02 PT379.700S Sun Jun 4 04:04:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.033694 -0.699555 0.276791 -0.012063 0.367918 -0.358365 -0.316392 -0.352724 -0.285434 -0.222921 -0.381159 0.196576 0.260696 0.223740 0.233561 0.235522 0.242634 0.315273 0.309596 0.00000 -9.92086 -9.91477 -9.90993 -9.90777 -9.90283 -9.90065 -0.86498 -0.84212 -0.76697 -0.71149 -0.67788 -0.66914 -0.58178 -0.57171 -0.54285 -0.50326 -0.48690 -0.45943 -0.44193 -0.40397 -0.39951 -0.38469 -0.37183 -0.36882 -0.35839 -0.31402 -0.31331 -0.30441 -0.29602 -0.23025 -0.22519 -0.19174 -0.18340 -0.06938 -0.04321 -0.00526 0.03872 0.04687 0.08278 0.10943 0.12413 0.13580 0.13692 0.15105 0.15496 0.16295 0.17604 0.20252 0.22182 0.23707 0.24124 0.24928 0.25002 0.26311 0.27023 0.29598 0.30969 0.31828 0.32911 0.34250 0.35123 0.35639 0.35881 0.36282 0.37627 0.38064 0.38468 0.40056 0.40902 0.41330 0.42326 0.43444 0.44395 0.45988 0.46065 0.47729 0.51547 0.53697 0.54892 0.58016 0.59379 0.62065 0.62306 0.63346 0.66550 0.68302 0.69675 0.74208 0.76419 0.78139 0.82304 0.87220 0.91870 0.93466 0.93799 0.95940 0.97905 0.99920 1.02490 1.08292 1.13020 1.14654 1.15865 1.17279 1.22297 1.30732 1.32871 1.41582 1.45146 1.50145 22.26695 22.48294 22.54659 22.57367 22.60958 22.66734 22.68855 22.72598 22.77854 31.47725 31.56733 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 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 -14.02594 -13.97766 -9.96772 -9.93451 -9.92706 -9.92086 -9.91477 -9.90993 -9.90777 -9.90283 -9.90065 -0.86498 -0.84212 -0.76697 -0.71149 -0.67788 -0.66914 -0.58178 -0.57171 -0.54285 -0.50326 -0.48690 -0.45943 -0.44193 -0.40397 -0.39951 -0.38469 -0.37183 -0.36882 -0.35839 -0.31402 -0.31331 -0.30441 -0.29602 -0.23025 -0.22519 -0.19174 -0.18340 -0.06938 -0.04321 -0.00526 0.03872 0.04687 0.08278 0.10943 0.12413 0.13580 0.13692 0.15105 0.15496 0.16295 0.17604 0.20252 0.22182 0.23707 0.24124 0.24928 0.25002 0.26311 0.27023 0.29598 0.30969 0.31828 0.32911 0.34250 0.35123 0.35639 0.35881 0.36282 0.37627 0.38064 0.38468 0.40056 0.40902 0.41330 0.42326 0.43444 0.44395 0.45988 0.46065 0.47729 0.51547 0.53697 0.54892 0.58016 0.59379 0.62065 0.62306 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15978 0.83028 0.88778 0.76315 0.93635 1.12271 0.85865 -0.07491 0.27001 0.29626 1.15902 0.83141 0.81156 0.75602 0.98321 0.95906 1.21587 0.22076 0.19133 0.55213 1.17429 0.81386 0.74836 0.45167 0.89854 0.91573 0.81152 -0.10976 -0.22240 0.22995 1.17440 0.81384 0.76463 0.40911 0.91493 0.88379 0.77424 -0.02411 0.11370 0.22037 1.17444 0.81401 0.77032 0.30001 0.94579 0.84696 0.76249 -0.12076 -0.03908 0.18569 1.17436 0.81406 0.74988 0.53744 0.92148 0.92369 0.77288 0.05477 0.13388 0.26354 1.17441 0.81402 0.75768 0.53796 0.91083 0.95145 0.74307 0.04106 0.14388 0.23063 1.17428 0.81416 0.74131 0.53323 0.91704 0.90520 0.82617 0.13531 0.01916 0.28417 1.17440 0.81414 0.75319 0.54026 0.92788 0.92052 0.75770 0.08296 0.05668 0.24507 1.17442 0.81416 0.75577 0.53190 0.94268 0.91000 0.75127 0.12813 -0.03338 0.24883 1.17444 0.81414 0.77041 0.48721 0.89795 0.93659 0.74289 0.13764 0.17107 0.22663 0.51952 0.28949 0.51191 0.22809 0.51333 0.27448 0.51617 0.25745 0.51558 0.25500 0.51729 0.25078 0.49543 0.18562 0.49408 0.19231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.050056 -0.680355 0.288240 -0.044900 0.360142 -0.345990 -0.304980 -0.350035 -0.272800 -0.223776 -0.358975 0.190988 0.260001 0.212193 0.226381 0.229423 0.231929 0.318957 0.313612 0.00000 4.48045172e-01 -1.79206719e+00 3.81380014e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1388 -4.5550 0.0010 4.6952 -49.3128 -57.5589 -69.8937 -4.9042 0.0021 -0.0031 9.6090 1.3629 -10.9719 -4.9042 0.0021 -0.0031 11.8474 -40.3832 -0.0130 8.1344 -6.0587 0.0000 0.0346 4.6659 0.0062 -0.0052 -1086.0149 -694.3153 -76.6790 -27.0912 -0.0017 -37.6814 -0.0049 -0.0187 0.0276 -267.2774 -258.3656 -156.7758 -0.0057 0.0107 3.6506 0 -456.6614967 4.775E-9 2.963E-4 7.1440459,1.013279,-8.1573249,-3.6461537,0.0015338,-0.0023021 C01 [X(C9H8N2)] 0.4480452 -1.7920672 0.0003814 @ 0.000484136 0.000294818 -0.000000303 0.000017722 -0.000261790 0.000003817 -0.000028398 0.001163790 0.000000375 -0.000452033 -0.001400634 0.000001792 -0.000012946 0.000635395 -0.000001018 0.000279690 -0.000334029 -0.000001300 0.000268031 0.000147882 -0.000000618 -0.000115445 -0.000500796 -0.000000429 0.000039922 -0.000018930 0.000000299 -0.000185009 0.000078672 -0.000000198 -0.000132000 0.000079113 -0.000000065 -0.000093813 0.000049138 0.000000806 0.000025107 -0.000025477 -0.000000045 -0.000091632 0.000159654 -0.000000193 0.000053404 0.000043605 -0.000000137 0.000065740 -0.000083359 0.000000144 -0.000076339 0.000015399 0.000000045 -0.000001828 -0.000061167 -0.000002060 -0.000044309 0.000018719 -0.000000912 136.1097 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000068476 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3673.inp" -scrdir="/scratch/" chk=000068476-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000068476 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001555 0.000313 0.003071 0.000967 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -4.259717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.9341178883 126 296 126 38 38 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.283806 0.000000 2.506831 2.474224 0.000000 1.391285 3.767559 1.451726 0.000000 2.897382 1.386614 1.452436 2.482920 0.000000 3.782662 2.963905 1.431239 2.482607 2.541476 0.000000 2.415099 4.954251 2.482289 1.432821 3.792139 2.832381 0.000000 2.457361 2.435060 2.452382 2.781387 1.411655 3.792590 4.214179 0.000000 4.243904 4.361206 2.463138 2.854216 3.812565 1.398360 2.449383 4.913446 0.000000 3.705098 5.192884 2.852924 2.463531 4.304228 2.450074 1.396677 5.082946 1.429226 0.000000 1.350706 3.726111 2.795757 2.329613 2.450894 4.223738 3.632339 1.421112 5.031868 4.792349 0.000000 4.698319 2.679424 2.203640 3.486554 2.807715 1.097553 3.929520 4.201291 2.148259 3.434852 4.919894 0.000000 2.585627 5.894263 3.458084 2.161789 4.642942 3.926452 1.094480 4.806089 3.455834 2.183356 3.929810 5.023771 0.000000 3.424742 2.693144 3.459420 3.875819 2.183182 4.711365 5.308305 1.095942 5.916668 6.165541 2.182080 4.952326 5.869714 0.000000 5.339107 5.026773 3.455004 3.949722 4.703363 2.165624 3.437780 5.899994 1.095535 2.191203 6.107544 2.467287 4.361172 6.860421 0.000000 4.579113 6.266928 3.948638 3.456104 5.399964 3.438192 2.164897 6.148627 2.190100 1.095754 5.759096 4.329290 2.525805 7.237123 2.517809 0.000000 2.079739 4.609059 3.892994 3.313780 3.439389 5.320442 4.492616 2.178153 6.092955 5.745804 1.097261 6.006984 4.585414 2.498315 7.176640 6.654086 0.000000 4.905850 1.014711 2.702211 4.133872 2.106400 2.660848 5.116603 3.362773 4.018239 5.077323 4.553523 2.030427 6.142097 3.705738 4.492476 6.095744 5.506372 0.000000 4.863535 1.016263 3.394365 4.572404 2.090707 3.980060 5.845236 2.644192 5.377044 6.176677 4.055471 3.647764 6.729896 2.467521 6.033019 7.258315 4.765268 1.740963 0.000000 C9H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:9,10,6,7,8,11,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:19N2NC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s6;s7s9;s1s8;s6;s7;s8;s9;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.9015450 1.1194340 0.7046239 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= 3403 NPrTT= 17646 LenC2= 3281 LenP2D= 12025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.64D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -456.512639717485 -456.556382455125 -0.043742737640 -456.622191445664 -0.065808990539 -456.298698241786 0.323493203878 -456.621874479252 -0.323176237467 -456.661339057237 -0.039464577985 -456.661489281140 -0.000150223903 -456.661525049509 -0.000035768369 -456.661527625142 -0.000002575633 -456.661498014936 0.000029610206 -456.661497997780 0.000000017156 -456.661498090085 -0.000000092304 -456.661498117375 -0.000000027291 -456.661498126858 -0.000000009483 -456.661498127163 -0.000000000305 -456.661498127209 -0.000000000046 -456.661498127211 -0.000000000002 -456.661498127 17 4.543434604151e+02 -2.157563719596e+03 6.986246431653e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 4160749568 MDV= 4128669380 LenX= 4128669380 LenY= 4128653063 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749248 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33071393. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.57D-15 1.67D-09 XBig12= 4.35D+02 1.42D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.57D-15 1.67D-09 XBig12= 1.16D+02 1.73D+00. 57 vectors produced by pass 2 Test12= 5.57D-15 1.67D-09 XBig12= 7.18D-01 1.09D-01. 57 vectors produced by pass 3 Test12= 5.57D-15 1.67D-09 XBig12= 3.53D-04 2.37D-03. 43 vectors produced by pass 4 Test12= 5.57D-15 1.67D-09 XBig12= 7.16D-08 3.26D-05. 8 vectors produced by pass 5 Test12= 5.57D-15 1.67D-09 XBig12= 6.06D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 5.57D-15 1.67D-09 XBig12= 1.52D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.058 3.572 127.247 -0.003 0.005 44.387 334.088 4.792 303.502 -0.006 0.014 64.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT411.400S Sun Jun 4 04:06:36 2017 -14.02593 -13.97765 -9.96772 -9.93450 -9.92705 -9.92085 -9.91477 -9.90993 -9.90777 -9.90283 -9.90065 -0.86498 -0.84212 -0.76697 -0.71149 -0.67788 -0.66914 -0.58178 -0.57171 -0.54285 -0.50326 -0.48690 -0.45943 -0.44193 -0.40397 -0.39951 -0.38469 -0.37183 -0.36882 -0.35839 -0.31402 -0.31331 -0.30441 -0.29602 -0.23025 -0.22519 -0.19174 -0.18340 -0.06938 -0.04321 -0.00525 0.03872 0.04687 0.08278 0.10943 0.12415 0.13580 0.13692 0.15106 0.15497 0.16296 0.17604 0.20252 0.22183 0.23708 0.24125 0.24929 0.25003 0.26314 0.27023 0.29599 0.30969 0.31830 0.32910 0.34253 0.35123 0.35639 0.35880 0.36282 0.37628 0.38069 0.38467 0.40059 0.40902 0.41333 0.42326 0.43443 0.44395 0.45988 0.46065 0.47729 0.51545 0.53697 0.54892 0.58015 0.59382 0.62064 0.62305 0.63346 0.66551 0.68302 0.69673 0.74210 0.76420 0.78141 0.82304 0.87220 0.91869 0.93466 0.93800 0.95942 0.97905 0.99921 1.02491 1.08292 1.13021 1.14652 1.15868 1.17279 1.22298 1.30734 1.32871 1.41582 1.45146 1.50145 22.26695 22.48294 22.54659 22.57367 22.60959 22.66734 22.68855 22.72598 22.77855 31.47726 31.56733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C H H H H H H H H -0.050122 -0.680344 0.288232 -0.044737 0.360085 -0.346080 -0.305003 -0.350034 -0.272793 -0.223784 -0.358920 0.191014 0.260005 0.212191 0.226381 0.229429 0.231926 0.318950 0.313603 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.050122 -0.047791 0.288232 -0.044737 0.360085 -0.155066 -0.044998 -0.137842 -0.046412 0.005645 -0.126994 0.00000 -5.61716300e-01 1.75970251e+00 3.80552749e-04 1.59057752e+02 3.57174328e+00 1.27246814e+02 -2.85132731e-03 5.34062903e-03 4.43870926e+01 -0.0007 0.0004 0.0006 10.5608 14.6543 17.7260 112.3934 171.8670 248.1744 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 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 112.3918 171.8649 248.1742 293.8277 358.1817 416.8429 446.7165 457.8903 474.2961 478.5540 508.9439 563.2942 588.7851 651.7368 701.2031 761.6765 790.0413 803.1872 831.3947 857.1781 867.8574 944.9395 953.7519 989.4673 993.0513 1024.8234 1084.9552 1107.9844 1148.6065 1176.9359 1222.3493 1266.3794 1323.9629 1343.1313 1389.5057 1398.8912 1441.5019 1457.7230 1526.6528 1554.2193 1588.0447 1623.7052 1648.2148 3109.0413 3114.0287 3133.0148 3142.5247 3152.8356 3169.8067 3568.5176 3706.8923 3.2631 4.1348 4.4583 3.7756 1.2242 1.6727 1.5213 3.6486 2.9811 6.3000 6.5009 6.9891 3.4600 3.3264 5.1324 1.4809 2.5060 5.6537 1.3876 5.6652 1.8267 1.3890 1.3960 2.1285 1.3287 2.2681 1.9954 1.9153 1.4577 1.2114 1.9622 1.5392 2.5928 2.5691 4.5168 2.4340 2.3884 3.0443 4.3699 6.2696 5.4471 6.5498 1.2268 1.0864 1.0879 1.0884 1.0959 1.0947 1.0989 1.0454 1.1033 0.0243 0.0720 0.1618 0.1921 0.0925 0.1712 0.1789 0.4507 0.3951 0.8501 0.9921 1.3066 0.7067 0.8325 1.4868 0.5062 0.9216 2.1489 0.5651 2.4525 0.8106 0.7307 0.7482 1.2278 0.7720 1.4035 1.3839 1.3853 1.1331 0.9887 1.7274 1.4544 2.6778 2.7307 5.1381 2.8063 2.9241 3.8114 6.0008 8.9231 8.0936 10.1740 1.9636 6.1872 6.2155 6.2944 6.3766 6.4114 6.5053 7.8436 8.9321 2.4633 5.6383 3.4277 3.3306 53.0687 185.5172 32.4813 2.8091 9.2589 1.2245 0.3466 1.8673 5.5264 5.1340 4.4723 78.9373 17.3766 2.4566 54.3645 13.4986 5.7737 0.1739 2.9287 0.4366 0.5090 9.4398 2.9394 14.9244 3.4138 0.8281 1.7862 0.0425 3.9549 32.8358 9.7777 37.0444 16.5575 11.1891 70.2791 47.1373 98.3006 11.6345 251.9248 11.0727 22.6020 13.4869 41.3244 24.4296 18.9603 62.8581 22.7223 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 -0.43 0.00 0.00 0.32 0.00 0.00 -0.11 0.00 0.00 -0.31 0.00 0.00 0.19 0.00 0.00 -0.23 0.00 0.00 0.50 0.00 0.00 0.25 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.00 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