Gaussian 09 GINC-KIMIK2021 CBGUSER 000162899 EM64L-G09RevD.01 5-Sep-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 158.0938 0 1 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27262.inp" -scrdir="/scratch/" chk=000162899.chk nprocshared=4 mem=7GB #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 000162899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 12 11 21 11 6 9 18 10 12 19 8 12 7 11 13 8 14 15 10 10 16 17 20 1.3555 0.981 1.2219 1.4791 1.4805 1.0213 1.3611 1.3736 1.0116 1.3655 1.319 1.5525 1.4959 1.0976 1.4801 1.0961 1.0973 1.3734 1.4781 1.095 1.0957 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 10 10 12 8 3 3 3 7 7 11 6 6 6 8 8 14 5 5 7 3 3 3 10 10 16 4 4 8 1 1 2 4 4 5 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 9 18 18 12 19 19 12 7 11 13 11 13 13 8 14 15 14 15 15 7 10 10 10 16 17 16 17 17 8 9 9 2 6 6 5 20 20 111.9379 112.4934 108.6692 108.2641 106.5415 127.0312 126.427 104.1269 113.0769 106.3218 108.5265 109.6406 111.0059 108.049 109.7255 110.0226 110.7425 109.9491 108.9995 107.3651 126.4541 111.5451 121.9888 109.8485 109.0397 109.2325 111.0028 110.0798 107.5879 105.4209 128.8856 125.6794 124.2667 110.6757 125.0575 112.364 121.7171 125.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 21 21 9 9 9 18 18 18 6 6 6 18 18 18 12 12 19 19 10 10 19 19 12 12 8 8 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 6 6 14 14 15 15 5 5 7 7 3 3 16 16 17 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 8 8 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 2 6 7 11 13 7 11 13 10 16 17 10 16 17 8 9 8 9 5 20 5 20 7 10 4 20 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 5 10 5 10 5 10 4 9 4 9 4 8 4 8 4 8 -0.0034 179.8742 62.0478 -177.5902 -61.5745 -57.8168 62.5452 178.5609 -45.9981 -167.8468 74.834 74.101 -47.7477 -165.0669 -0.285 -178.9615 179.5412 0.8647 0.0699 -179.9318 -179.7577 0.2406 -179.12 -0.3671 0.1778 -179.8205 -43.2105 -164.3038 77.1617 -161.661 77.2457 -41.2888 79.0363 -42.057 -160.5915 177.3887 -2.7348 -60.0527 119.8238 61.0519 -119.0716 -167.1642 14.2034 -46.0266 135.341 71.4109 -107.2215 0.4143 179.146 179.2316 -2.0367 -164.2944 17.2764 -43.6241 137.9467 75.3858 -103.0434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 21189 LenC2= 3872 LenP2D= 13918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.19D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00379 0.00841 0.01090 0.01490 0.02078 0.02196 0.02260 0.02305 0.02452 0.03427 0.03983 0.04295 0.05104 0.05384 0.05768 0.05977 0.06605 0.06934 0.08736 0.08881 0.09625 0.09831 0.11897 0.15031 0.15984 0.16022 0.16045 0.18663 0.20524 0.22292 0.23945 0.24540 0.26092 0.26780 0.29981 0.31974 0.32720 0.33307 0.33995 0.34043 0.34132 0.34203 0.34260 0.34548 0.35745 0.36048 0.42683 0.43309 0.44359 0.45871 0.47846 0.51488 0.52264 0.54774 0.60689 0.99039 RFO step: Lambda=-2.25416931D-07. 1 2 0.00102650 0.00000067 0.00000065 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D54 D55 D56 D57 2.64022 1.88239 2.36334 2.79215 2.79796 1.94171 2.64933 2.63983 1.92617 2.65976 2.54574 2.98510 2.87262 2.08863 2.84264 2.08786 2.09473 2.63743 2.85809 2.09159 2.09852 2.05498 1.91071 2.00909 1.94754 1.99340 1.87374 2.20692 2.20253 1.83447 1.99987 1.88914 1.89801 1.89701 1.87878 1.89913 1.87793 1.92053 1.92040 1.93849 1.93295 1.87399 2.19832 1.93448 2.15038 1.92695 1.88515 1.90648 1.95805 1.92582 1.85939 1.83799 2.26119 2.18329 2.14021 1.94665 2.19527 1.94402 2.14750 2.19166 -0.01720 3.07768 1.03931 -3.12410 -1.06355 -1.26914 0.85064 2.91118 -0.68569 -2.83246 1.43500 1.60096 -0.54580 -2.56153 -0.01046 -3.11221 3.13434 0.03259 0.00625 -3.13292 -3.13854 0.00547 3.13013 -0.00766 0.00075 3.13985 -0.77807 -2.89232 1.32937 -2.89353 1.27541 -0.78609 1.33540 -0.77884 -2.84034 2.66012 -0.52996 -1.44100 1.65211 0.60029 -2.58979 -2.84315 0.29420 -0.74019 2.39716 1.34051 -1.80533 0.01135 3.11541 -3.12656 -0.02251 -2.99480 0.19376 -0.89113 2.29743 1.17918 -1.91544 0.00020 -0.00004 -0.00027 0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00001 -0.00002 -0.00005 0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00016 0.00001 0.00005 -0.00003 0.00007 -0.00002 0.00006 -0.00002 0.00000 0.00010 0.00003 -0.00011 -0.00013 0.00005 -0.00002 -0.00001 0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00034 -0.00007 0.00012 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00013 -0.00006 0.00023 0.00000 -0.00007 -0.00011 0.00006 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00013 -0.00001 0.00006 0.00006 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00009 0.00007 -0.00004 0.00005 -0.00001 0.00020 -0.00010 0.00011 0.00033 0.00014 0.00008 0.00029 0.00011 0.00020 0.00020 0.00026 0.00029 0.00029 0.00035 0.00043 0.00067 0.00023 0.00048 -0.00043 -0.00009 -0.00024 0.00011 -0.00027 0.00004 0.00024 -0.00011 -0.00042 -0.00039 -0.00042 -0.00044 -0.00041 -0.00044 -0.00049 -0.00046 -0.00048 -0.00023 -0.00055 -0.00014 -0.00046 -0.00005 -0.00037 0.00078 0.00044 0.00079 0.00045 0.00082 0.00048 -0.00029 -0.00053 0.00000 -0.00023 -0.00039 -0.00010 -0.00051 -0.00022 -0.00042 -0.00013 0.00028 -0.00002 -0.00024 0.00022 0.00001 -0.00002 -0.00007 -0.00009 0.00000 -0.00008 -0.00005 -0.00009 0.00005 -0.00010 0.00003 0.00001 -0.00003 0.00003 -0.00008 -0.00001 -0.00005 -0.00002 0.00027 0.00026 -0.00020 -0.00016 -0.00010 0.00002 0.00008 -0.00006 -0.00028 0.00012 0.00002 0.00001 0.00015 -0.00002 0.00007 0.00022 -0.00012 -0.00023 0.00008 -0.00002 0.00008 -0.00002 -0.00006 -0.00004 -0.00004 0.00015 0.00004 -0.00012 0.00002 0.00006 -0.00011 0.00003 -0.00016 -0.00006 0.00023 0.00013 -0.00005 -0.00008 -0.00016 0.00001 -0.00013 -0.00022 -0.00016 0.00004 -0.00004 0.00002 0.00029 0.00030 0.00022 0.00010 0.00011 0.00002 0.00042 0.00111 0.00070 0.00139 -0.00012 -0.00008 -0.00040 -0.00036 -0.00020 0.00050 -0.00023 -0.00027 -0.00035 -0.00025 -0.00028 -0.00033 -0.00022 -0.00025 -0.00039 -0.00029 -0.00032 0.00066 0.00081 0.00040 0.00055 0.00057 0.00073 0.00160 0.00082 0.00178 0.00100 0.00166 0.00087 -0.00057 -0.00123 0.00011 -0.00055 -0.00091 -0.00009 -0.00097 -0.00014 -0.00099 -0.00017 0.00044 -0.00001 -0.00020 0.00019 0.00008 -0.00004 0.00000 -0.00011 0.00000 0.00002 -0.00002 -0.00020 -0.00008 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 -0.00006 0.00019 -0.00008 -0.00016 -0.00004 -0.00002 0.00006 -0.00006 -0.00026 -0.00001 -0.00004 0.00024 0.00015 -0.00009 -0.00003 0.00028 -0.00013 -0.00022 0.00014 -0.00003 0.00008 -0.00001 -0.00007 -0.00003 -0.00017 0.00014 0.00009 -0.00007 0.00004 0.00003 -0.00012 0.00005 -0.00015 -0.00015 0.00030 0.00009 0.00000 -0.00009 0.00004 -0.00010 -0.00002 0.00011 -0.00002 0.00012 0.00025 0.00012 0.00049 0.00050 0.00048 0.00039 0.00040 0.00038 0.00084 0.00179 0.00093 0.00187 -0.00055 -0.00017 -0.00064 -0.00025 -0.00047 0.00054 0.00002 -0.00038 -0.00077 -0.00064 -0.00069 -0.00077 -0.00064 -0.00069 -0.00088 -0.00074 -0.00080 0.00042 0.00026 0.00025 0.00010 0.00052 0.00036 0.00238 0.00126 0.00256 0.00144 0.00247 0.00135 -0.00087 -0.00176 0.00011 -0.00079 -0.00130 -0.00019 -0.00148 -0.00036 -0.00141 -0.00030 2.64066 1.88238 2.36314 2.79234 2.79804 1.94167 2.64933 2.63971 1.92616 2.65978 2.54572 2.98490 2.87254 2.08857 2.84264 2.08786 2.09472 2.63742 2.85802 2.09158 2.09850 2.05498 1.91065 2.00928 1.94746 1.99324 1.87369 2.20690 2.20259 1.83442 1.99961 1.88913 1.89798 1.89725 1.87893 1.89904 1.87790 1.92081 1.92028 1.93827 1.93310 1.87396 2.19839 1.93448 2.15030 1.92691 1.88498 1.90662 1.95814 1.92575 1.85943 1.83801 2.26107 2.18335 2.14006 1.94650 2.19557 1.94411 2.14750 2.19157 -0.01716 3.07759 1.03929 -3.12399 -1.06357 -1.26901 0.85089 2.91131 -0.68521 -2.83196 1.43548 1.60135 -0.54540 -2.56116 -0.00962 -3.11043 3.13527 0.03446 0.00569 -3.13309 -3.13919 0.00522 3.12966 -0.00712 0.00077 3.13947 -0.77885 -2.89296 1.32867 -2.89429 1.27477 -0.78677 1.33453 -0.77959 -2.84114 2.66055 -0.52969 -1.44074 1.65220 0.60081 -2.58943 -2.84077 0.29546 -0.73762 2.39860 1.34298 -1.80398 0.01049 3.11365 -3.12645 -0.02330 -2.99610 0.19357 -0.89261 2.29707 1.17777 -1.91574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000036 0.005060 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.241088e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 12 11 21 11 6 9 18 10 12 19 8 12 7 11 13 8 14 15 10 10 16 17 20 1.3971 0.9961 1.2506 1.4775 1.4806 1.0275 1.402 1.3969 1.0193 1.4075 1.3471 1.5796 1.5201 1.1053 1.5043 1.1048 1.1085 1.3957 1.5124 1.1068 1.1105 1.0875 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 6 6 9 10 10 12 8 3 3 3 7 7 11 6 6 6 8 8 14 5 5 7 3 3 3 10 10 16 4 4 8 1 1 2 4 4 5 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 21 9 18 18 12 19 19 12 7 11 13 11 13 13 8 14 15 14 15 15 7 10 10 10 16 17 16 17 17 8 9 9 2 6 6 5 20 20 109.4758 115.1125 111.5857 114.2135 107.3571 126.4472 126.1954 105.1076 114.5838 108.2396 108.7482 108.6908 107.6461 108.8122 107.5976 110.0385 110.031 111.0672 110.75 107.3716 125.9542 110.8378 123.2076 110.4059 108.011 109.2334 112.1878 110.3411 106.5352 105.3089 129.5564 125.0933 122.6248 111.5349 125.7799 111.3844 123.0427 125.5728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 21 21 9 9 9 18 18 18 6 6 6 18 18 18 12 12 19 19 10 10 19 19 12 12 8 8 3 3 3 11 11 11 13 13 13 3 3 7 7 13 13 6 6 14 14 15 15 5 5 7 7 3 3 16 16 17 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 8 8 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 6 7 11 13 7 11 13 10 16 17 10 16 17 8 9 8 9 5 20 5 20 7 10 4 20 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 5 10 5 10 5 10 4 9 4 9 4 8 4 8 4 -0.9857 176.3383 59.5481 -178.9979 -60.9372 -72.7162 48.7378 166.7985 -39.2874 -162.2879 82.2194 91.7282 -31.2723 -146.765 -0.5995 -178.3166 179.5843 1.8671 0.3578 -179.5033 -179.8253 0.3135 179.3432 -0.439 0.0431 179.9 -44.5803 -165.7178 76.167 -165.7868 73.0757 -45.0395 76.513 -44.6245 -162.7397 152.4139 -30.3643 -82.563 94.6589 34.394 -148.3841 -162.9005 16.8562 -42.4097 137.3471 76.8055 -103.4377 0.6506 178.4996 -179.1388 -1.2898 -171.5895 11.1017 -51.0582 131.6331 67.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 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0.07217 0.23148 -0.21161 -0.08594 0.52209 0.05094 0.57223 -0.34169 0.16851 0.26513 -0.04945 -0.01611 0.46201 -0.01396 0.09526 -0.10947 -0.09750 -0.02231 0.17861 0.18222 0.19257 0.01480 0.00276 -0.07606 -0.04750 0.10065 0.30336 -0.08073 0.31350 -0.43933 -1.12696 0.04702 0.17768 0.36539 -0.94274 0.49579 -1.14884 0.78925 0.30172 -0.28439 -0.24634 0.17664 -0.25534 -0.05374 -0.07516 -0.13146 -0.46537 -0.62368 0.30851 0.23625 0.08845 0.04748 0.19876 0.26988 -0.14104 -0.39808 -0.00795 0.02368 -0.03102 -0.01496 -0.08683 0.01849 -0.00616 -0.00411 0.00557 0.00233 -0.00393 -0.00169 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13228 0.85944 0.95111 0.86876 1.09657 1.13663 1.24742 0.28861 0.34067 0.47619 1.13249 0.85919 0.97699 0.83637 1.20865 1.15470 1.03267 0.34813 0.34025 0.31072 1.15942 0.83086 0.84488 0.75894 1.02420 1.03180 0.97762 0.24512 0.25142 0.11472 1.15914 0.83106 0.83769 0.69755 1.00581 1.01201 1.12524 0.11258 0.14233 0.44675 1.15974 0.83032 0.88790 0.73209 0.91914 1.14342 0.88145 -0.08431 0.27955 0.28130 1.17427 0.81407 0.73308 0.57805 0.87198 0.82462 0.93549 0.05627 0.02917 0.21624 1.17420 0.81414 0.72622 0.62275 0.87207 0.90366 0.93194 0.08172 0.14865 0.19066 1.17423 0.81402 0.75382 0.35582 0.90028 0.88173 0.85258 -0.06343 0.10715 0.25116 1.17421 0.81421 0.72983 0.62875 0.81348 0.91393 0.95546 0.09461 0.14465 0.24899 1.17422 0.81402 0.75251 0.27629 0.81159 0.95478 0.87014 -0.07558 0.03069 0.21227 1.17456 0.81386 0.80967 0.19052 0.91585 0.78568 0.77155 0.14751 0.10210 0.15498 1.17429 0.81422 0.77186 0.41918 0.96372 0.79697 0.85536 0.16478 0.12132 0.22062 0.51472 0.20018 0.51158 0.23404 0.51600 0.24756 0.51801 0.24579 0.51779 0.23955 0.50921 0.22412 0.49445 0.19901 0.51705 0.22272 0.47766 0.13874 2.2917 -1.6943 0.8112 2.9632 -59.0758 -72.9426 -69.5141 -20.7238 -1.5320 -0.9870 8.1017 -5.7651 -2.3366 -20.7238 -1.5320 -0.9870 33.0186 -11.8340 -0.2651 2.0283 14.9439 14.3384 -2.6248 -2.8632 -1.2852 5.6206 -1635.7341 -577.5741 -126.9520 -214.4013 -50.8163 -64.0997 9.4774 2.2104 0.5929 -409.9895 -395.3367 -113.1594 -19.1744 10.7996 4.5129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323821 0.000000 3.621916 2.811827 0.000000 6.458307 6.253426 3.820602 0.000000 5.636679 5.825128 4.243605 2.266846 0.000000 2.412877 2.469395 1.477542 4.161366 3.838073 0.000000 3.141985 3.334535 2.573014 3.677277 2.594229 1.579644 0.000000 4.519960 4.548518 2.852130 2.224100 1.407486 2.488949 1.504260 0.000000 4.850108 4.276347 1.480616 2.636979 3.763816 2.496445 3.089230 2.581178 0.000000 5.148405 4.876314 2.457900 1.401965 2.307914 2.794095 2.551533 1.395670 1.512439 0.000000 1.397143 1.250627 2.428972 5.622931 5.079204 1.520127 2.518944 3.806674 3.797041 4.245945 0.000000 6.655562 6.682969 4.640118 1.396935 1.347149 4.596832 3.649740 2.187280 3.739600 2.255095 5.982515 0.000000 2.499754 3.275998 2.110564 4.298583 4.069731 1.105254 2.185260 2.841700 2.754418 3.049271 2.148474 4.745909 0.000000 2.984246 3.857038 3.493646 4.323639 2.840310 2.216303 1.104847 2.162944 3.998117 3.362131 2.874099 4.045608 2.426850 0.000000 3.414631 3.092618 2.974282 4.239908 3.041418 2.218909 1.108484 2.161726 3.662059 3.175462 2.650278 4.133585 3.090800 1.783463 0.000000 5.706219 4.744401 2.104923 2.965954 4.427502 3.403360 3.956448 3.373088 1.106822 2.185607 4.522451 4.201266 3.793311 4.951758 4.318740 0.000000 5.091678 4.852727 2.123364 3.030617 4.328022 2.937286 3.738543 3.238248 1.110490 2.165251 4.232743 4.190181 2.775320 4.464265 4.495951 1.777038 0.000000 3.935070 2.491316 1.027511 4.273454 4.619728 2.087096 2.911108 3.284822 2.120362 2.978183 2.571569 5.046206 2.973719 3.921692 2.923835 2.310129 2.960475 0.000000 7.274500 6.967971 4.363342 1.019284 3.242567 4.926185 4.626469 3.215137 2.990951 2.168486 6.391619 2.161499 5.008817 5.302692 5.178659 3.044142 3.201911 4.800908 0.000000 7.680510 7.749988 5.712506 2.188742 2.168363 5.674986 4.669166 3.246400 4.739402 3.295468 7.051124 1.087450 5.782879 4.964617 5.098988 5.106611 5.121584 6.097544 2.593343 0.000000 0.996116 2.406285 4.355383 7.369662 6.492109 3.280749 3.956647 5.393610 5.683108 6.041158 1.967810 7.551981 3.468414 3.794135 4.021318 6.459946 5.963744 4.503135 8.187979 8.575042 0.000000 2.2803760 0.5556995 0.4802091 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= 136 136 136 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 21189 LenC2= 3856 LenP2D= 13796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.38D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.871856562659 -585.832469611658 0.039386951001 -586.027682621691 -0.195213010033 -585.976375997366 0.051306624325 -586.078491347428 -0.102115350061 -586.093959986679 -0.015468639252 -586.094854862098 -0.000894875418 -586.094929085795 -0.000074223697 -586.094934214291 -0.000005128496 -586.094872386887 0.000061827403 -586.094872448415 -0.000000061528 -586.094872554804 -0.000000106389 -586.094872617868 -0.000000063063 -586.094872633541 -0.000000015673 -586.094872635330 -0.000000001789 -586.094872635332 -0.000000000001 -586.094872635361 -0.000000000030 -586.094872635360 0.000000000001 -586.094872635 18 5.844274269190e+02 -2.784604715454e+03 9.069316180716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01637592e-01 -6.66582479e-01 3.19151262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003151955 0.027716742 0.015559088 -0.027399937 -0.019733574 -0.026618037 0.006982173 -0.006942529 0.006860074 0.021715818 -0.010177789 0.001298142 0.002919962 0.028802268 -0.004421712 0.007630912 -0.007782217 -0.007378107 -0.003169562 0.010924157 0.005590155 -0.028988812 -0.002019285 0.002087751 -0.005547468 -0.003604211 0.001545287 -0.012864994 -0.010857267 0.003195404 0.015685968 -0.002349755 0.011291840 0.042527785 0.002697040 -0.001656347 0.003465272 0.001393486 0.005436611 -0.002837848 0.005435125 0.001369915 -0.004999128 0.002724740 -0.006008191 -0.001027228 -0.007779041 -0.003101290 -0.002094203 -0.004910469 0.007535600 -0.006805351 -0.003239736 -0.008692603 0.004154134 -0.004459693 0.000496290 0.004719865 0.002629518 -0.000640713 -0.010915400 0.001532492 -0.003749155 0.042527785 0.011825733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.110207260182 -586.110240632782 -0.000033372600 -586.110240188533 0.000000444248 -586.110240937629 -0.000000749096 -586.110240952890 -0.000000015261 -586.110240963490 -0.000000010600 -586.110240964498 -0.000000001008 -586.110240964557 -0.000000000059 -586.110240964568 -0.000000000011 -586.110240964566 0.000000000002 -586.110240965 10 5.834866355742e+02 -2.756072048786e+03 8.932731754658e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13238 0.85935 0.95583 0.88745 1.06780 1.17075 1.20476 0.28199 0.41159 0.43947 1.13255 0.85915 0.97808 0.85055 1.21736 1.10571 1.05081 0.38003 0.37628 0.28157 1.15930 0.83108 0.82901 0.74698 1.00958 1.00430 1.04424 0.25164 0.23053 0.20423 1.15920 0.83107 0.83437 0.72635 0.98577 1.00015 1.12304 0.13391 0.15743 0.45386 1.15985 0.83026 0.89084 0.76785 0.89714 1.12550 0.87613 -0.06044 0.29629 0.29350 1.17433 0.81412 0.73226 0.59109 0.85305 0.81245 0.94045 0.04536 0.00693 0.21257 1.17426 0.81415 0.72451 0.65541 0.85609 0.89605 0.92533 0.09071 0.15086 0.17767 1.17433 0.81409 0.75352 0.39368 0.88115 0.86688 0.84101 -0.06798 0.07819 0.25022 1.17428 0.81425 0.72898 0.64744 0.79658 0.90315 0.95248 0.09387 0.14651 0.23307 1.17432 0.81410 0.75072 0.32509 0.78963 0.93814 0.85993 -0.09122 0.01108 0.21794 1.17469 0.81382 0.81190 0.24631 0.89333 0.74011 0.78350 0.13401 0.13879 0.10954 1.17437 0.81428 0.77330 0.42825 0.95302 0.78392 0.84248 0.14688 0.11381 0.22832 0.51179 0.21543 0.50840 0.24577 0.51035 0.25574 0.51259 0.25856 0.51208 0.25184 0.49719 0.20963 0.49150 0.20533 0.51201 0.22914 0.47229 0.14627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C H H H H H H H H H -0.411371 -0.232087 -0.310893 -0.405154 -0.076905 -0.182613 -0.465036 0.014916 -0.490591 0.210271 0.153995 -0.258623 0.272786 0.245827 0.233916 0.228848 0.236080 0.293181 0.303163 0.258846 0.381443 0.00000 7.94306372e-01 -9.47259734e-01 4.06874525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0189 -2.4077 1.0342 3.3080 -57.6024 -70.5306 -72.7548 -17.8623 -1.1454 -0.0926 9.3602 -3.5680 -5.7922 -17.8623 -1.1454 -0.0926 27.6277 -19.5124 1.4278 -4.1691 4.8715 23.0898 3.1297 -5.0567 -2.0904 1.9373 -1639.0402 -557.2619 -166.6039 -172.2605 -65.4574 -48.1269 16.7998 -0.1440 1.8379 -416.7684 -439.0607 -117.5690 -8.9154 15.7939 9.4981 0 -586.110241 5.17E-9 7.929E-5 6.9590534,-2.6527164,-4.3063371,-13.2802177,-0.8515417,-0.0688661 C01 [X(C7H9N3O2)] 0.7943064 -0.9472597 0.4068745 @ -0.000107368 0.000147445 0.000101859 0.000105419 0.000124964 0.000208912 0.000082898 -0.000000666 -0.000053221 0.000004355 0.000043480 -0.000025275 0.000034698 -0.000047057 0.000033060 -0.000078834 0.000058526 0.000087224 -0.000022908 -0.000048256 -0.000038585 0.000015254 0.000026142 -0.000060942 -0.000030941 -0.000021620 0.000053584 0.000000942 0.000023130 0.000007877 0.000002717 -0.000311689 -0.000348313 -0.000061774 -0.000020556 0.000062006 -0.000018697 -0.000005798 -0.000035071 0.000028574 0.000011227 -0.000003956 0.000001752 -0.000003167 0.000014026 -0.000008828 0.000013403 -0.000002444 0.000016145 -0.000000171 -0.000009372 0.000010743 0.000009660 0.000032330 -0.000006927 -0.000002054 -0.000039693 -0.000001311 0.000003480 0.000011564 0.000034091 -0.000000423 0.000004429 158.0938 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000162899 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11334.inp" -scrdir="/scratch/" chk=000162899-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 000162899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000339 0.000084 0.004258 0.001090 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.520411e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.2019682264 138 324 138 44 44 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 21 21 21 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 0 158.0938 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323820 0.000000 3.621917 2.811828 0.000000 6.458307 6.253427 3.820602 0.000000 5.636679 5.825129 4.243605 2.266847 0.000000 2.412877 2.469396 1.477542 4.161366 3.838073 0.000000 3.141985 3.334536 2.573014 3.677277 2.594229 1.579645 0.000000 4.519960 4.548518 2.852130 2.224100 1.407486 2.488949 1.504260 0.000000 4.850108 4.276348 1.480616 2.636979 3.763816 2.496444 3.089230 2.581178 0.000000 5.148405 4.876314 2.457900 1.401965 2.307915 2.794095 2.551534 1.395671 1.512438 0.000000 1.397142 1.250628 2.428973 5.622932 5.079204 1.520127 2.518945 3.806674 3.797042 4.245946 0.000000 6.655563 6.682970 4.640118 1.396935 1.347150 4.596833 3.649740 2.187281 3.739600 2.255095 5.982516 0.000000 2.499755 3.275998 2.110564 4.298582 4.069730 1.105254 2.185261 2.841699 2.754418 3.049271 2.148474 4.745909 0.000000 2.984246 3.857038 3.493646 4.323639 2.840309 2.216303 1.104847 2.162943 3.998118 3.362132 2.874099 4.045609 2.426850 0.000000 3.414631 3.092619 2.974282 4.239908 3.041418 2.218909 1.108484 2.161726 3.662059 3.175462 2.650278 4.133586 3.090799 1.783463 0.000000 5.706219 4.744402 2.104922 2.965954 4.427502 3.403360 3.956448 3.373088 1.106821 2.185606 4.522451 4.201266 3.793310 4.951758 4.318739 0.000000 5.091677 4.852727 2.123364 3.030617 4.328022 2.937285 3.738543 3.238248 1.110490 2.165250 4.232743 4.190180 2.775320 4.464265 4.495950 1.777038 0.000000 3.935069 2.491317 1.027511 4.273454 4.619728 2.087096 2.911108 3.284822 2.120362 2.978183 2.571570 5.046206 2.973719 3.921692 2.923836 2.310129 2.960474 0.000000 7.274500 6.967972 4.363342 1.019283 3.242567 4.926185 4.626469 3.215137 2.990951 2.168485 6.391619 2.161499 5.008817 5.302692 5.178659 3.044142 3.201911 4.800908 0.000000 7.680510 7.749988 5.712505 2.188742 2.168363 5.674986 4.669166 3.246400 4.739402 3.295468 7.051124 1.087449 5.782879 4.964617 5.098987 5.106610 5.121583 6.097544 2.593342 0.000000 0.996115 2.406285 4.355384 7.369662 6.492108 3.280749 3.956647 5.393609 5.683108 6.041158 1.967809 7.551981 3.468414 3.794134 4.021318 6.459946 5.963743 4.503135 8.187979 8.575041 0.000000 C7H9N3O2 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 0 158.0938 AuxInfo=1/0/N:7,9,12,8,6,10,11,3,5,4,1,2/CRV:3.3,4.3,6.3,7.3,9.2,12.1/rA:21OO1NNN2CCC3CC3C3C3HHHHHHHHH/rB:;;;;s3;s6;s5s7;s3;s4s8s9;s1s2s6;s4s5;s6;s7;s7;s9;s9;s3;s4;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2803758 0.5556995 0.4802090 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= 21189 LenC2= 3856 LenP2D= 13796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.38D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -585.897588563493 -585.960700633801 -0.063112070308 -586.018921621617 -0.058220987816 -585.575311362487 0.443610259130 -586.067462643415 -0.492151280928 -586.102282809687 -0.034820166272 -586.110032213293 -0.007749403606 -586.110218720774 -0.000186507481 -586.110226105766 -0.000007384992 -586.110229267401 -0.000003161635 -586.110216718122 0.000012549279 -586.110216866959 -0.000000148837 -586.110216831408 0.000000035551 -586.110216898059 -0.000000066651 -586.110216904631 -0.000000006572 -586.110216904918 -0.000000000286 -586.110216904954 -0.000000000036 -586.110216904961 -0.000000000007 -586.110216905 18 5.834867417933e+02 -2.756072205437e+03 8.932732785123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 1.49D+02 5.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 7.14D+01 2.39D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 2.06D-01 6.21D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 8.83D-05 9.76D-04. 46 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 1.38D-08 1.63D-05. 5 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 1.69D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 4.20D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.275 2.022 95.012 -2.832 0.705 64.690 189.807 3.813 188.480 -11.130 7.324 122.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.300S Tue Sep 5 03:42:41 2017 -18.81859 -18.77420 -14.05926 -13.99354 -13.98544 -10.04302 -9.95448 -9.95343 -9.94797 -9.93697 -9.92078 -9.90814 -1.02444 -0.94454 -0.93465 -0.84494 -0.80217 -0.71350 -0.70368 -0.62154 -0.60684 -0.56553 -0.54474 -0.51314 -0.49100 -0.47068 -0.43149 -0.42681 -0.40887 -0.40313 -0.39320 -0.38998 -0.38330 -0.35743 -0.35371 -0.33668 -0.33033 -0.32655 -0.28249 -0.24559 -0.24152 -0.21411 -0.19756 -0.18176 -0.05684 -0.01829 0.02090 0.03100 0.03949 0.06850 0.09001 0.11071 0.11324 0.11618 0.13701 0.14217 0.14934 0.15433 0.16601 0.17996 0.18569 0.19103 0.20440 0.22806 0.24158 0.25259 0.26689 0.27295 0.29264 0.30567 0.31307 0.31581 0.32605 0.33395 0.34052 0.34391 0.38023 0.38695 0.39863 0.41602 0.42774 0.43591 0.44404 0.46945 0.48494 0.49279 0.50168 0.52460 0.55393 0.56091 0.57726 0.59401 0.60061 0.62735 0.62749 0.66050 0.68846 0.69925 0.75837 0.76456 0.77629 0.78776 0.80045 0.82887 0.84255 0.86709 0.87345 0.91951 0.93731 0.98757 1.01064 1.02283 1.04543 1.05392 1.08343 1.11308 1.14931 1.17038 1.20891 1.30793 1.35121 1.45806 1.47637 1.53268 1.60584 1.70701 22.35517 22.45780 22.48752 22.58534 22.60197 22.65798 22.70976 31.45695 31.50472 31.55564 41.45523 41.52258 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 O O N N N C C C C C C C H H H H H H H H H -0.411377 -0.232095 -0.310921 -0.405152 -0.076920 -0.182636 -0.465064 0.014966 -0.490642 0.210325 0.154063 -0.258625 0.272783 0.245836 0.233916 0.228840 0.236079 0.293170 0.303164 0.258843 0.381447 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.029929 -0.232095 -0.017751 -0.101988 -0.076920 0.090147 0.014688 0.014966 -0.025723 0.210325 0.154063 0.000218 0.00000 8.42320512e-01 9.05969898e-01 -4.04176606e-01 1.24275031e+02 2.02246477e+00 9.50122860e+01 -2.83242798e+00 7.04538005e-01 6.46903405e+01 -12.3569 -6.6938 -0.0006 -0.0002 0.0005 7.4344 43.6415 63.5738 129.2183 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 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