Gaussian 09 GINC-KIMIK2073 CBGUSER 000090406 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13522.inp" -scrdir="/scratch/" chk=000090406.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 7 16 3 4 6 5 9 8 10 7 11 8 12 13 14 15 1.3593 0.9729 1.2754 1.3815 1.3815 1.391 1.49 1.3905 1.0861 1.391 1.0809 1.3906 1.0866 1.0947 1.0948 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 2 4 3 3 5 4 4 8 3 3 7 1 1 6 5 5 7 4 4 4 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 4 6 6 5 9 9 8 10 10 7 11 11 6 8 8 7 12 12 13 14 15 14 15 15 108.7949 121.2304 119.7846 118.985 121.0644 118.1893 120.7463 119.4751 121.0229 119.502 121.0733 114.6233 124.3034 120.1642 120.3729 119.4628 119.9393 119.7073 120.3534 110.3266 110.3459 111.7376 109.1046 107.6276 107.5971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 2 2 6 6 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 10 10 3 3 11 11 1 1 6 6 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 9 9 8 8 8 8 7 7 7 7 8 8 8 8 6 8 5 9 5 9 7 11 7 11 8 10 8 10 13 14 15 13 14 15 7 12 7 12 1 8 1 8 5 12 5 12 -0.0381 179.9865 -179.9904 -0.0578 0.024 179.9566 180.0 0.0175 -0.0142 -179.9967 -0.0194 179.9732 -179.9503 0.0423 -60.6026 60.036 179.704 119.3303 -120.0311 -0.3632 0.0048 179.9973 -179.9879 0.0047 -179.9756 0.0 0.0051 179.9807 179.9803 -0.0122 0.0048 -179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 100 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2275 LenP2D= 8546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.42D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00897 0.01600 0.01936 0.01996 0.02086 0.02151 0.02211 0.02211 0.02214 0.02214 0.02230 0.07169 0.07293 0.15355 0.16000 0.16000 0.16000 0.16048 0.16074 0.17051 0.20871 0.22543 0.24398 0.24872 0.25035 0.26170 0.33391 0.34272 0.34299 0.34430 0.35259 0.35320 0.35893 0.41425 0.43840 0.44968 0.47244 0.48116 0.49040 0.52826 0.54774 0.62095 RFO step: Lambda=-2.73980146D-06. 1 2 0.00055266 0.00000028 0.00000033 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.64684 1.87040 2.52247 2.65649 2.63325 2.65831 2.83593 2.66498 2.06738 2.65272 2.06462 2.67401 2.06278 2.08927 2.08918 2.08260 1.94827 2.09447 2.09067 2.09805 2.06658 2.01922 2.19739 2.13911 2.05191 2.09217 2.11097 1.99635 2.17587 2.13264 2.05055 2.10000 2.05167 2.13600 2.09552 1.93320 1.93291 1.92810 1.84530 1.91108 1.91146 -0.00026 3.14138 -3.14133 0.00016 0.00026 -3.14144 3.14135 -0.00011 -0.00024 3.14149 -0.00010 3.14152 -3.14158 0.00004 -1.02428 1.01735 3.13827 2.11720 -2.12435 -0.00343 -0.00007 3.14159 3.14149 -0.00004 -3.14149 0.00005 -0.00005 3.14150 -3.14154 -0.00001 0.00010 -3.14156 0.00005 -0.00021 0.00074 -0.00036 -0.00056 0.00026 -0.00006 -0.00011 -0.00013 0.00021 -0.00011 -0.00040 0.00008 -0.00005 -0.00004 -0.00008 -0.00016 -0.00002 -0.00012 0.00014 0.00003 0.00017 -0.00020 -0.00026 0.00024 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00008 0.00018 -0.00004 -0.00014 -0.00001 0.00000 0.00010 0.00003 -0.00006 -0.00006 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 -0.00001 0.00002 0.00000 -0.00001 0.00002 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 0.00045 0.00007 0.00076 0.00000 -0.00050 -0.00015 -0.00027 -0.00026 0.00005 -0.00036 -0.00020 -0.00002 -0.00015 -0.00004 -0.00004 -0.00019 -0.00019 -0.00039 -0.00013 0.00052 -0.00030 -0.00022 0.00053 -0.00005 -0.00019 0.00023 -0.00039 0.00014 0.00025 0.00002 -0.00020 0.00018 0.00004 0.00023 -0.00026 -0.00026 -0.00027 0.00033 -0.00030 0.00024 0.00024 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00043 -0.00027 0.00008 0.00044 -0.00026 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00043 0.00081 -0.00069 -0.00095 0.00072 -0.00003 -0.00003 -0.00038 0.00067 -0.00015 -0.00081 0.00034 -0.00009 -0.00007 -0.00010 -0.00098 0.00018 -0.00045 0.00027 0.00028 0.00076 -0.00104 -0.00097 0.00130 -0.00033 0.00002 -0.00001 -0.00001 0.00013 0.00031 -0.00043 0.00084 -0.00017 -0.00067 0.00009 0.00015 0.00037 0.00038 -0.00046 -0.00054 0.00007 0.00004 -0.00002 -0.00002 -0.00006 -0.00006 0.00002 -0.00001 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00027 0.00088 0.00055 0.00027 0.00088 0.00055 0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00037 -0.00036 0.00157 -0.00069 -0.00145 0.00057 -0.00030 -0.00029 -0.00034 0.00031 -0.00036 -0.00083 0.00019 -0.00013 -0.00011 -0.00030 -0.00116 -0.00021 -0.00059 0.00079 -0.00002 0.00053 -0.00051 -0.00102 0.00111 -0.00009 -0.00037 0.00013 0.00024 0.00015 0.00011 -0.00026 0.00087 0.00006 -0.00093 -0.00017 -0.00012 0.00070 0.00008 -0.00023 -0.00030 0.00007 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 0.00002 -0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00070 0.00061 0.00063 0.00071 0.00063 0.00064 0.00003 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00000 2.64720 1.87003 2.52404 2.65579 2.63180 2.65888 2.83563 2.66468 2.06704 2.65304 2.06427 2.67318 2.06297 2.08914 2.08907 2.08231 1.94711 2.09426 2.09008 2.09884 2.06656 2.01975 2.19687 2.13809 2.05302 2.09207 2.11059 1.99648 2.17611 2.13278 2.05066 2.09974 2.05254 2.13606 2.09459 1.93302 1.93279 1.92880 1.84538 1.91085 1.91116 -0.00018 3.14143 -3.14135 0.00015 0.00019 -3.14149 3.14137 -0.00012 -0.00017 3.14152 -0.00009 3.14153 -3.14158 0.00004 -1.02358 1.01796 3.13890 2.11791 -2.12373 -0.00279 -0.00004 3.14159 3.14153 -0.00003 -3.14153 0.00004 -0.00005 3.14152 -3.14155 0.00001 0.00007 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000153 0.001792 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.293878e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 7 16 3 4 6 5 9 8 10 7 11 8 12 13 14 15 1.4006 0.9898 1.3348 1.4058 1.3935 1.4067 1.5007 1.4102 1.094 1.4038 1.0926 1.415 1.0916 1.1056 1.1055 1.1021 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 7 2 2 4 3 3 5 4 4 8 3 3 7 1 1 6 5 5 7 4 4 4 13 13 14 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 16 4 6 6 5 9 9 8 10 10 7 11 11 6 8 8 7 12 12 13 14 15 14 15 15 111.6278 120.0044 119.7864 120.2091 118.4062 115.6928 125.901 122.5621 117.5656 119.8723 120.9496 114.3824 124.6681 122.191 117.4881 120.3209 117.5521 122.3836 120.0643 110.764 110.7474 110.4722 105.7281 109.4967 109.5187 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 16 2 2 6 6 2 2 4 4 3 3 9 9 3 3 3 5 5 5 4 4 10 10 3 3 11 11 1 1 6 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 4 4 4 4 6 6 6 6 5 5 5 5 9 9 9 9 9 9 8 8 8 8 7 7 7 7 8 8 8 6 8 5 9 5 9 7 11 7 11 8 10 8 10 13 14 15 13 14 15 7 12 7 12 1 8 1 8 5 12 5 -0.0148 179.9879 -179.9849 0.0093 0.0147 -179.9911 179.9861 -0.0063 -0.0135 179.9942 -0.0059 179.9961 -179.9995 0.0025 -58.687 58.2899 179.8098 121.3068 -121.7163 -0.1965 -0.0041 179.9996 179.9938 -0.0025 -179.9941 0.0031 -0.0026 179.9946 -179.9971 -0.0007 0.0055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.0697 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.682858 0.000000 3.651065 1.275412 0.000000 4.128209 2.315672 1.381502 0.000000 3.651932 3.581703 2.413838 1.391004 0.000000 2.383834 2.299090 1.381524 2.380521 2.768774 0.000000 1.359286 3.570948 2.413955 2.768966 2.407777 1.390994 0.000000 2.386009 4.063517 2.788175 2.402444 1.390484 2.402409 1.390628 0.000000 5.617935 2.755658 2.464446 1.490022 2.504848 3.734760 4.258793 3.775419 0.000000 4.527447 4.472262 3.400651 2.161430 1.086109 3.854872 3.388968 2.144878 2.734983 0.000000 2.698000 2.468572 2.078795 3.325297 3.847067 1.080922 2.190432 3.410322 4.543178 4.933044 0.000000 2.637501 5.150097 3.874743 3.387142 2.147461 3.391440 2.154449 1.086581 4.649889 2.463819 4.326019 0.000000 6.076883 2.756149 2.770245 2.133472 3.216970 4.071707 4.744950 4.399177 1.094687 3.482471 4.754628 5.299298 0.000000 6.078134 2.748273 2.766699 2.133773 3.221293 4.069782 4.745998 4.402806 1.094766 3.489045 4.751182 5.304279 1.783628 0.000000 6.124675 3.836033 3.389333 2.151243 2.612811 4.530123 4.785755 3.999578 1.095038 2.381025 5.438727 4.682179 1.767334 1.767052 0.000000 0.972870 4.594032 3.765282 4.530668 4.317199 2.388340 1.909515 3.184709 5.991497 5.279473 2.282989 3.580299 6.367642 6.367380 6.631147 0.000000 3.2339953 1.3633515 0.9649181 -9.94316 -9.92569 -9.91390 -9.89493 -1.04053 -1.01347 -0.83449 -0.73998 -0.72879 -0.64767 -0.62075 -0.56604 -0.53794 -0.48650 -0.44654 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104 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 -18.81334 -18.73895 -14.13560 -9.98857 -9.94900 -9.94316 -9.92569 -9.91390 -9.89493 -1.04053 -1.01347 -0.83449 -0.73998 -0.72879 -0.64767 -0.62075 -0.56604 -0.53794 -0.48650 -0.44654 -0.44024 -0.41740 -0.40068 -0.37707 -0.37156 -0.36173 -0.36077 -0.33680 -0.32363 -0.28547 -0.22440 -0.19951 -0.18503 -0.06955 -0.04196 0.01940 0.07676 0.07798 0.10252 0.11751 0.13700 0.15579 0.16004 0.17010 0.17615 0.18780 0.19505 0.22358 0.24119 0.25475 0.26754 0.27334 0.28934 0.31303 0.31853 0.32595 0.35960 0.36440 0.36562 0.37514 0.39468 0.40216 0.40945 0.42561 0.44497 0.49974 0.53195 0.59270 0.60471 0.61005 0.63258 0.63570 0.67497 0.67806 0.71031 0.73629 0.84338 0.84637 0.86357 0.87307 0.90631 0.92847 0.95064 0.97744 1.02721 1.06675 1.08487 1.09233 1.18017 1.20452 1.29256 1.35323 1.41583 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0.00464 0.00655 0.00534 -0.03026 0.00590 0.00045 0.00021 0.00036 -0.00081 0.00053 -0.00051 0.00035 0.00108 0.00060 -0.00482 0.00623 0.00627 0.00530 -0.02028 -0.02648 0.04938 -0.00209 -0.10828 -0.00838 -0.04750 0.00009 0.03372 0.00992 -0.00003 0.02675 0.00125 0.03405 -0.09314 -0.05129 0.00001 -0.00001 -0.01630 -0.00007 -0.00012 -0.00010 1.26343 -0.00152 0.40830 -0.42514 -0.27589 -0.49114 -0.16395 -0.00739 0.26258 -0.01008 0.06091 -0.89193 0.31038 0.00038 0.17909 -0.00053 -0.14066 -0.16482 -0.17208 0.00299 -0.70236 0.18844 -0.02299 -0.38107 0.13120 0.29402 0.00017 -0.17673 -0.00333 0.32771 0.44911 -0.19762 0.17778 0.16249 0.19446 -0.00259 0.06698 0.43816 0.00188 -0.46504 -0.00172 -0.82382 -0.16351 -1.70971 -0.53836 0.01180 -0.54865 -0.03807 -0.55071 0.94159 0.00713 -0.00779 -0.16375 0.50461 0.06026 -0.39463 -0.28558 0.07598 0.05824 0.37672 -0.01034 -0.04444 -0.03229 0.01390 -0.03300 -0.03868 -0.02091 -0.01183 -0.01698 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13225 0.85947 0.94958 0.88069 1.07863 1.08475 1.31933 0.30764 0.26549 0.51864 1.13262 0.85905 0.97030 0.96298 1.13762 1.06434 1.13388 0.34454 0.31003 0.42501 1.15934 0.83079 0.87099 0.61341 1.00873 1.00575 1.02920 0.05971 0.05450 0.34382 1.17428 0.81413 0.76286 0.27101 0.93707 0.82528 0.83808 -0.06932 -0.07977 0.19358 1.17435 0.81410 0.75589 0.50529 0.92585 0.94752 0.76528 0.01577 0.17651 0.23901 1.17418 0.81415 0.74783 0.47918 0.81863 0.95454 0.88816 0.12852 0.18006 0.25132 1.17436 0.81407 0.77711 0.26914 0.79054 0.97125 0.81742 -0.00489 -0.13046 0.19268 1.17426 0.81418 0.74832 0.49178 0.93767 0.91764 0.80980 0.07333 0.09956 0.25256 1.17414 0.81433 0.72632 0.69693 0.87240 0.93987 0.94437 0.13205 0.21823 0.23876 0.51674 0.23283 0.51222 0.20836 0.51335 0.22100 0.50845 0.23914 0.50838 0.23908 0.51319 0.26591 0.49233 0.14495 1.4901 1.4998 -0.0009 2.1141 -53.4148 -49.1168 -54.3497 -12.3315 0.0024 -0.0012 -1.1210 3.1770 -2.0559 -12.3315 0.0024 -0.0012 0.6718 9.2244 -0.0138 26.3265 -5.6745 0.0122 -1.0206 -4.2313 0.0084 0.0036 -983.2722 -419.2578 -60.5928 -54.4127 -0.0231 -24.1610 0.0343 0.0374 -0.0101 -208.4526 -169.8085 -91.8109 -0.0160 -0.0392 6.8828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.815342 0.000000 3.726060 1.334832 0.000000 4.223065 2.373733 1.405753 0.000000 3.684977 3.639908 2.415877 1.406717 0.000000 2.455052 2.360404 1.393457 2.426745 2.776283 0.000000 1.400645 3.647027 2.433973 2.822725 2.416021 1.403760 0.000000 2.407008 4.169656 2.834879 2.470439 1.410244 2.445082 1.415023 0.000000 5.720722 2.730953 2.461198 1.500707 2.589745 3.760293 4.320082 3.880275 0.000000 4.574907 4.513189 3.396050 2.144776 1.094010 3.870015 3.415324 2.173133 2.803775 0.000000 2.786207 2.512907 2.095801 3.375736 3.865677 1.092552 2.215625 3.464095 4.556385 4.958537 0.000000 2.625305 5.261102 3.926380 3.466211 2.197561 3.432515 2.177484 1.091576 4.783406 2.539910 4.376260 0.000000 6.171753 2.683006 2.751876 2.156591 3.313062 4.077561 4.797569 4.510156 1.105596 3.577608 4.736498 5.442209 0.000000 6.171093 2.677517 2.748782 2.156344 3.315001 4.075120 4.796938 4.511370 1.105547 3.581158 4.733006 5.444211 1.762735 0.000000 6.244313 3.822582 3.393308 2.150249 2.713151 4.571029 4.866690 4.118964 1.102066 2.473401 5.470204 4.842695 1.802834 1.803038 0.000000 0.989773 4.797685 3.913650 4.693331 4.404421 2.527531 1.990825 3.252957 6.152651 5.375244 2.441737 3.598342 6.515709 6.514088 6.804410 0.000000 3.2047932 1.3020914 0.9312449 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 12145 LenC2= 2276 LenP2D= 8481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.63D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -437.204383507379 -437.266380498614 -0.061996991235 -437.260398321078 0.005982177536 -436.906018524943 0.354379796135 -436.905939640702 0.000078884241 -436.974969247232 -0.069029606530 -437.284110034917 -0.309140787686 -437.385257399635 -0.101147364718 -437.395937869447 -0.010680469812 -437.426748975381 -0.030811105934 -437.427763921117 -0.001014945736 -437.428051746752 -0.000287825634 -437.428065534838 -0.000013788086 -437.428067657146 -0.000002122308 -437.428068189347 -0.000000532201 -437.428068314104 -0.000000124758 -437.428068317888 -0.000000003784 -437.428068318228 -0.000000000340 -437.428068318250 -0.000000000021 -437.428068318256 -0.000000000006 -437.428068318 20 4.360820937110e+02 -1.893561496759e+03 5.844945530894e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15901225. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86243747e-01 5.90048260e-01 -3.71182282e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.026570845 0.008040380 0.000006714 -0.042537748 -0.043093642 -0.000026528 0.031743017 0.027123202 0.000051721 -0.019216599 0.024580828 -0.000025106 0.006939580 -0.006635045 0.000018986 0.000796639 -0.000884999 -0.000000815 -0.019721762 -0.004406165 -0.000024298 0.017416936 0.024956927 -0.000001220 -0.003625164 -0.003457735 0.000149301 -0.004558103 0.002284485 0.000007546 0.001153840 -0.008469376 0.000003705 0.005557191 0.001254481 0.000000809 -0.006261055 -0.005786103 -0.002704009 -0.006196297 -0.005826332 0.002559297 0.002883129 0.005016630 -0.000015824 0.009055552 -0.014697536 -0.000000277 0.043093642 0.013866282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.438282227135 -437.438317416681 -0.000035189546 -437.438264465852 0.000052950828 -437.438333879916 -0.000069414064 -437.438339066686 -0.000005186769 -437.438339273545 -0.000000206859 -437.438339342011 -0.000000068466 -437.438339344315 -0.000000002304 -437.438339344406 -0.000000000091 -437.438339344440 -0.000000000034 -437.438339344439 0.000000000001 -437.438339344 11 4.354570839668e+02 -1.878932884132e+03 5.776502070458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15900395. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -18.813791 -18.739279 -14.130510 -9.994800 -9.958419 -9.951907 -9.932296 -9.923854 -9.900465 -1.002903 -0.991651 -0.821551 -0.735770 -0.724261 -0.646797 -0.611096 -0.566328 -0.529715 -0.480042 -0.444582 -0.426020 -0.414891 -0.400211 -0.370295 -0.368494 -0.355457 -0.349678 -0.344609 -0.326345 -0.282144 -0.225614 -0.195317 -0.185403 -0.076494 -0.048674 0.012511 0.065564 0.065816 0.100561 0.112474 0.129039 0.136550 0.146526 0.166413 0.169458 0.170404 0.181481 0.217719 0.242370 0.245951 0.259010 0.267288 0.282863 0.311063 0.318610 0.318773 0.340508 0.352531 0.359757 0.365970 0.388763 0.398103 0.403579 0.418915 0.431567 0.493192 0.524420 0.566505 0.588308 0.608880 0.630071 0.631989 0.673634 0.674185 0.700540 0.731897 0.837709 0.842368 0.851356 0.881029 0.906090 0.927318 0.946420 0.979997 1.013846 1.055121 1.064706 1.099802 1.169130 1.198206 1.286859 1.346811 1.402961 1.638040 1.709544 22.292074 22.457796 22.560499 22.607978 22.642574 22.715473 31.406210 41.495394 41.538428 29.116864 29.119471 22.046266 15.957222 15.955797 15.953403 15.955091 15.954935 15.955916 2.322022 2.580905 2.008392 1.668588 1.999961 1.614826 1.630330 1.730625 1.742959 1.369892 1.430357 1.279298 1.467243 2.058418 1.435697 1.262845 1.537967 1.513225 1.534962 2.025750 1.387811 1.713824 2.409135 1.988542 1.919259 1.698246 1.550052 1.949483 1.890319 1.193532 1.426933 1.483870 2.455967 1.516802 1.415508 0.873741 2.145855 1.262511 1.172966 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-0.01053 -0.01497 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13231 0.85943 0.95003 0.89695 1.05110 1.08311 1.32006 0.31768 0.28367 0.52862 1.13274 0.85897 0.97756 0.97001 1.09899 1.05198 1.13857 0.34840 0.32940 0.44404 1.15944 0.83078 0.86745 0.65937 0.98982 0.99218 1.01854 0.06668 0.06748 0.35378 1.17438 0.81412 0.76621 0.30137 0.93101 0.80683 0.82516 -0.07832 -0.07218 0.19571 1.17438 0.81413 0.75486 0.52112 0.91522 0.94244 0.76378 -0.00152 0.17395 0.24622 1.17423 0.81419 0.74824 0.48766 0.81029 0.95172 0.87369 0.11604 0.16929 0.24625 1.17445 0.81410 0.77521 0.31571 0.77122 0.95554 0.81083 -0.01392 -0.11624 0.20262 1.17431 0.81421 0.75006 0.50892 0.92820 0.90743 0.79998 0.07307 0.08387 0.25307 1.17417 0.81435 0.72527 0.70708 0.85948 0.93937 0.94075 0.12812 0.21883 0.24008 0.51342 0.24700 0.50610 0.21754 0.50926 0.22439 0.50282 0.24094 0.50280 0.24084 0.50972 0.27800 0.48244 0.15498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C H H H H H H H -0.422951 -0.350655 -0.005510 0.335711 -0.304587 -0.391605 0.310471 -0.293123 -0.747499 0.239573 0.276355 0.266353 0.256239 0.256364 0.212283 0.362582 0.00000 6.54135115e-01 6.00530494e-01 5.13561697e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6626 1.5264 0.0013 2.2571 -52.6343 -49.0583 -54.8623 -12.5316 -0.0015 -0.0037 -0.4493 3.1267 -2.6773 -12.5316 -0.0015 -0.0037 3.2708 6.9432 0.0221 27.7388 -7.1089 0.0148 -0.7551 -4.8009 0.0290 0.0103 -1007.0748 -422.7029 -61.4112 -63.6349 -0.0703 -27.0877 -0.0305 -0.0483 -0.0579 -213.3432 -178.7305 -93.3507 -0.0474 -0.0585 6.0270 0 -437.4383393 8.649E-9 3.305E-4 -0.3340764,2.324598,-1.9905216,-9.3169328,-0.0011361,-0.0027343 C01 [X(C6H7N1O2)] 0.6541351 0.6005305 0.0005136 @ 0.000169642 -0.000177518 0.000002264 -0.000481124 -0.000570203 0.000000082 0.001039957 0.000925230 -0.000003040 -0.000061786 -0.000902785 -0.000005986 -0.000010506 0.000619319 0.000008038 -0.000717507 -0.000209345 -0.000002069 0.000178263 0.000531469 -0.000001609 -0.000297110 -0.000612768 0.000000879 0.000099267 0.000129859 -0.000007938 0.000152232 -0.000087205 -0.000000383 -0.000031980 0.000099933 -0.000000237 0.000096671 0.000014455 0.000000065 0.000025128 0.000065308 0.000015114 0.000017600 0.000077300 -0.000002932 -0.000054955 -0.000089852 -0.000000690 -0.000123790 0.000186802 -0.000001559 118.0697 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090406 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13857.inp" -scrdir="/scratch/" chk=000090406-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 000090406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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| 0.001074 0.000334 0.006316 0.001736 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.519112e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.3872567156 104 244 104 33 33 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.815342 0.000000 3.726060 1.334831 0.000000 4.223065 2.373734 1.405753 0.000000 3.684977 3.639908 2.415877 1.406717 0.000000 2.455052 2.360404 1.393458 2.426746 2.776283 0.000000 1.400645 3.647027 2.433974 2.822725 2.416021 1.403761 0.000000 2.407008 4.169656 2.834879 2.470439 1.410244 2.445082 1.415023 0.000000 5.720721 2.730953 2.461198 1.500707 2.589744 3.760293 4.320082 3.880275 0.000000 4.574907 4.513190 3.396051 2.144776 1.094010 3.870016 3.415324 2.173133 2.803775 0.000000 2.786207 2.512908 2.095801 3.375736 3.865677 1.092551 2.215625 3.464094 4.556385 4.958537 0.000000 2.625306 5.261103 3.926381 3.466212 2.197562 3.432516 2.177484 1.091577 4.783406 2.539910 4.376260 0.000000 6.171752 2.683006 2.751875 2.156590 3.313061 4.077561 4.797569 4.510156 1.105596 3.577608 4.736497 5.442208 0.000000 6.171093 2.677518 2.748782 2.156344 3.315001 4.075120 4.796938 4.511370 1.105547 3.581158 4.733006 5.444211 1.762736 0.000000 6.244313 3.822582 3.393308 2.150248 2.713151 4.571029 4.866690 4.118964 1.102066 2.473402 5.470204 4.842695 1.802834 1.803037 0.000000 0.989772 4.797685 3.913650 4.693331 4.404421 2.527530 1.990825 3.252957 6.152651 5.375243 2.441737 3.598342 6.515708 6.514088 6.804409 0.000000 C6H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:9,5,8,6,4,7,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:16OO1NC3C3C3C3C3CHHHHHHH/rB:;s2;s3;s4;s3;s1s6;s5s7;s4;s5;s6;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;; 3.2047931 1.3020915 0.9312449 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= 2346 NPrTT= 12145 LenC2= 2276 LenP2D= 8481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 1.63D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -437.217599851354 -437.260890032811 -0.043290181457 -437.224759823117 0.036130209695 -436.888025624317 0.336734198799 -436.887975247331 0.000050376986 -436.384193003088 0.503782244243 -436.844919267268 -0.460726264181 -436.985513563035 -0.140594295767 -437.424216599783 -0.438703036747 -437.423525586769 0.000691013014 -437.437309185812 -0.013783599043 -437.438248913103 -0.000939727291 -437.438308405437 -0.000059492334 -437.438320477973 -0.000012072535 -437.438323853286 -0.000003375314 -437.438323896742 -0.000000043456 -437.438323910759 -0.000000014017 -437.438323911999 -0.000000001240 -437.438323912071 -0.000000000072 -437.438323912076 -0.000000000005 -437.438323912 20 4.354572045099e+02 -1.878933060312e+03 5.776502751745e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15900567. IVT= 52450 IEndB= 52450 NGot= 402653184 MDV= 387692205 LenX= 387692205 LenY= 387680948 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15894298. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.59D-15 1.96D-09 XBig12= 3.52D+02 1.27D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.59D-15 1.96D-09 XBig12= 1.75D+02 3.00D+00. 48 vectors produced by pass 2 Test12= 4.59D-15 1.96D-09 XBig12= 7.28D-01 1.20D-01. 48 vectors produced by pass 3 Test12= 4.59D-15 1.96D-09 XBig12= 4.54D-04 2.99D-03. 36 vectors produced by pass 4 Test12= 4.59D-15 1.96D-09 XBig12= 3.40D-08 2.40D-05. 6 vectors produced by pass 5 Test12= 4.59D-15 1.96D-09 XBig12= 2.65D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 1.96D-09 XBig12= 5.41D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 236 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.612 -5.305 93.407 0.009 0.003 36.776 252.752 -61.700 240.841 0.022 0.005 53.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT314S 2017-06-16T20:21:39.000+02:00 -18.81379 -18.73928 -14.13051 -9.99480 -9.95842 -9.95190 -9.93229 -9.92385 -9.90046 -1.00290 -0.99165 -0.82154 -0.73577 -0.72426 -0.64680 -0.61110 -0.56633 -0.52971 -0.48004 -0.44458 -0.42602 -0.41489 -0.40021 -0.37029 -0.36849 -0.35545 -0.34968 -0.34461 -0.32635 -0.28214 -0.22562 -0.19532 -0.18540 -0.07650 -0.04867 0.01251 0.06559 0.06582 0.10056 0.11248 0.12904 0.13655 0.14653 0.16642 0.16947 0.17041 0.18149 0.21773 0.24240 0.24595 0.25902 0.26732 0.28289 0.31109 0.31862 0.31877 0.34055 0.35257 0.35979 0.36596 0.38876 0.39813 0.40358 0.41891 0.43160 0.49318 0.52444 0.56651 0.58829 0.60890 0.63005 0.63199 0.67363 0.67418 0.70052 0.73190 0.83770 0.84237 0.85136 0.88105 0.90609 0.92734 0.94642 0.97998 1.01384 1.05513 1.06471 1.09981 1.16915 1.19822 1.28686 1.34682 1.40298 1.63805 1.70955 22.29208 22.45780 22.56050 22.60798 22.64258 22.71548 31.40621 41.49539 41.53843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C H H H H H H H -0.422952 -0.350646 -0.005500 0.335615 -0.304544 -0.391596 0.310407 -0.293062 -0.747418 0.239566 0.276361 0.266331 0.256224 0.256349 0.212277 0.362589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.060363 -0.350646 -0.005500 0.335615 -0.064978 -0.115235 0.310407 -0.026731 -0.022569 0.00000 -6.27631723e-01 6.28174827e-01 -2.41760656e-04 1.12612438e+02 -5.30454991e+00 9.34072579e+01 9.11412085e-03 2.99504026e-03 3.67758181e+01 -14.4418 0.0003 0.0004 0.0006 7.6166 13.5876 133.3218 155.1040 213.9549 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 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 133.3209 155.1026 213.9520 300.7838 317.7608 334.4199 353.3317 446.0374 449.2697 513.2022 575.2437 608.5909 685.9798 727.7977 760.7148 795.8589 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