Gaussian 09 GINC-KIMIK2034 CBGUSER 000028852 EM64L-G09RevD.01 3-May-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 244.11679999999984 0 1 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16563.inp" -scrdir="/scratch/" chk=000028852.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 000028852 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 11 12 13 13 14 14 14 15 16 18 18 18 11 15 7 12 17 18 17 8 8 9 15 10 11 12 17 13 14 16 19 20 21 22 16 23 24 25 26 1.3589 1.3587 1.3895 1.3575 1.3765 1.4317 1.2509 1.2657 1.2658 1.336 1.3963 1.4055 1.4745 1.3698 1.432 1.3755 1.4693 1.4153 1.0814 1.0945 1.0949 1.0942 1.3756 1.0809 1.0938 1.094 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 7 17 2 5 5 6 7 7 10 9 9 12 1 1 9 2 2 10 11 11 16 12 12 12 20 20 21 1 1 8 13 13 15 3 3 4 3 3 3 24 24 25 1 2 3 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 12 18 9 6 15 15 10 11 11 12 17 17 9 13 13 10 14 14 16 19 19 20 21 22 21 22 22 8 16 16 15 23 23 4 10 10 24 25 26 25 26 26 106.627 109.2809 117.7317 104.9843 120.6551 119.6821 119.6628 112.3271 121.4848 126.1881 103.7412 130.1908 126.068 124.3177 110.5667 125.1156 109.6666 116.2987 134.0347 106.1176 127.2318 126.6506 110.9579 111.2811 110.5948 107.5292 108.5085 107.8397 115.5161 110.5581 133.9258 106.1307 127.2373 126.6321 122.28 112.4369 125.2831 110.0709 110.0896 108.1791 110.6809 108.8788 108.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 12 7 7 18 18 17 17 17 2 2 5 5 6 6 7 7 11 11 7 7 10 10 9 9 17 17 9 9 12 12 1 1 9 9 2 2 2 10 10 10 11 11 19 19 1 1 8 8 1 1 1 1 2 2 2 3 3 3 3 3 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 11 11 15 15 7 12 12 17 17 18 18 18 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 9 13 8 16 9 10 14 4 10 24 25 26 10 11 1 16 1 16 12 17 12 17 1 13 1 13 2 14 2 14 3 4 3 4 16 19 16 19 20 21 22 20 21 22 15 23 15 23 13 23 13 23 -179.9911 0.0165 179.9961 -0.0107 -0.0033 0.0009 -179.9917 -0.0039 -179.9434 61.2968 -60.9786 -179.85 0.0045 179.977 179.9904 -0.0008 -0.0404 179.9684 -0.004 179.9463 -179.9749 -0.0246 -179.9641 0.0273 0.0044 179.9957 0.0017 179.9925 -179.9513 0.0396 -150.0609 30.0018 29.8793 -150.058 -0.0157 179.9887 179.9919 -0.0037 -133.6325 -13.9417 105.8986 46.3771 166.0679 -74.0918 0.0087 -179.9928 -179.9957 0.0028 0.0012 -179.9973 179.9927 -0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6837 LenP2D= 22707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.16D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00629 0.01251 0.01272 0.01584 0.01776 0.01817 0.01883 0.01978 0.02011 0.02052 0.02140 0.02173 0.02299 0.02665 0.03169 0.04860 0.05508 0.07491 0.07612 0.09868 0.10221 0.10756 0.14619 0.15811 0.15953 0.15997 0.16004 0.16019 0.16036 0.16087 0.19479 0.20771 0.22907 0.24423 0.24804 0.24962 0.24997 0.25006 0.25061 0.25085 0.25307 0.26236 0.26923 0.28665 0.33748 0.34280 0.34298 0.34355 0.34366 0.34415 0.34780 0.35798 0.35865 0.35920 0.36557 0.40194 0.41243 0.42434 0.44296 0.44935 0.46386 0.48064 0.49072 0.49915 0.50279 0.51546 0.53332 0.55820 0.76935 0.77648 0.82848 RFO step: Lambda=-1.80689817D-07. 1 2 0.00099638 0.00000069 0.00000120 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.65897 2.63498 2.76927 2.63850 2.64840 2.80732 2.36563 2.45434 2.43820 2.57135 2.71797 2.73810 2.75130 2.63659 2.78999 2.63780 2.81726 2.70989 2.05470 2.08216 2.08195 2.08754 2.62859 2.05316 2.08406 2.08313 2.07612 1.84108 1.91266 2.00553 1.81388 2.18739 2.01986 2.07592 1.96271 2.05809 2.26198 1.83787 2.20720 2.23248 2.04718 1.91898 2.31620 1.89731 2.02816 2.35765 1.87106 2.18837 2.22366 1.92919 1.92421 1.92709 1.91923 1.86258 1.90044 2.05827 1.94388 2.28101 1.84963 2.23837 2.19517 2.15181 1.93561 2.19547 1.92467 1.91884 1.82808 1.90611 1.94312 1.94206 3.11880 0.01544 3.13824 -0.00945 -0.02227 0.02578 -3.12629 -0.01724 -3.13395 1.06514 -1.03761 -3.12571 0.01083 3.12443 -3.12312 0.02596 0.02399 -3.11011 0.00413 -3.03048 -3.10537 0.14321 -2.42927 0.66341 0.67875 -2.51176 -0.01828 3.13663 3.01424 -0.11403 -2.87206 0.29517 0.40045 -2.71550 -0.01562 3.14062 -3.11097 0.04528 -2.38003 -0.25442 1.84628 0.74751 2.87311 -1.30938 0.00937 -3.12875 3.13593 -0.00219 0.00015 3.13838 3.13463 -0.01032 0.00001 -0.00006 -0.00001 -0.00005 0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00003 0.00000 0.00006 -0.00009 -0.00008 -0.00002 -0.00005 -0.00006 -0.00007 -0.00010 -0.00011 -0.00004 -0.00016 -0.00012 0.00001 -0.00013 -0.00007 -0.00011 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00007 -0.00009 -0.00011 0.00004 -0.00015 0.00011 0.00004 0.00000 -0.00008 0.00008 -0.00002 0.00018 -0.00019 0.00013 -0.00004 -0.00008 0.00007 -0.00005 -0.00003 -0.00001 -0.00005 0.00007 -0.00002 0.00002 0.00005 -0.00006 0.00002 -0.00002 -0.00008 -0.00008 0.00015 0.00007 0.00000 -0.00007 0.00001 -0.00010 0.00010 -0.00002 -0.00009 -0.00012 0.00015 0.00003 0.00003 -0.00028 -0.00048 0.00010 -0.00004 0.00047 -0.00031 -0.00033 0.00018 -0.00017 0.00007 -0.00004 0.00003 -0.00046 -0.00053 -0.00012 0.00006 -0.00001 0.00017 0.00029 0.00045 0.00038 0.00053 -0.00093 -0.00068 -0.00101 -0.00077 0.00003 0.00004 -0.00009 -0.00008 0.00107 0.00071 0.00123 0.00087 0.00080 0.00017 0.00056 -0.00006 0.00045 0.00038 0.00040 0.00043 0.00036 0.00038 -0.00079 -0.00031 -0.00015 0.00033 0.00052 0.00005 0.00035 -0.00011 -0.00003 -0.00004 0.00004 -0.00007 0.00022 0.00018 0.00003 0.00010 0.00003 0.00006 0.00003 -0.00005 0.00001 0.00022 -0.00001 0.00009 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00003 0.00007 0.00001 -0.00002 -0.00002 0.00004 -0.00004 0.00008 0.00000 -0.00002 0.00012 -0.00012 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00015 0.00010 0.00018 0.00002 -0.00019 -0.00009 -0.00002 0.00012 0.00002 0.00006 -0.00008 0.00007 0.00000 -0.00004 0.00005 0.00002 -0.00011 -0.00004 0.00009 -0.00005 -0.00008 0.00002 0.00006 -0.00006 0.00008 -0.00002 0.00000 0.00005 0.00004 0.00007 -0.00008 -0.00009 -0.00030 -0.00030 -0.00012 -0.00021 0.00014 -0.00010 0.00028 -0.00013 0.00007 -0.00020 -0.00032 -0.00026 -0.00013 0.00048 0.00056 0.00066 0.00029 0.00039 0.00008 0.00022 -0.00063 -0.00049 -0.00066 -0.00065 0.00007 0.00008 0.00002 -0.00047 -0.00014 -0.00063 -0.00131 -0.00110 -0.00113 -0.00092 0.00068 0.00062 0.00067 0.00061 -0.00175 -0.00163 -0.00179 -0.00124 -0.00112 -0.00128 -0.00078 -0.00020 -0.00072 -0.00014 0.00062 0.00005 0.00052 -0.00005 0.00003 -0.00014 -0.00004 -0.00010 0.00017 0.00012 -0.00004 0.00000 -0.00008 0.00002 -0.00014 -0.00017 0.00002 0.00009 -0.00008 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00011 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00004 0.00007 0.00002 0.00004 -0.00008 0.00031 -0.00003 -0.00027 -0.00002 -0.00007 0.00009 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00012 -0.00012 0.00001 0.00010 -0.00002 0.00002 -0.00001 -0.00006 -0.00002 0.00008 -0.00002 -0.00004 -0.00007 0.00022 -0.00004 -0.00005 -0.00059 -0.00078 -0.00002 -0.00025 0.00062 -0.00041 -0.00004 0.00005 -0.00010 -0.00013 -0.00036 -0.00023 -0.00060 -0.00006 0.00044 0.00072 0.00028 0.00056 0.00037 0.00066 -0.00025 0.00004 -0.00159 -0.00134 -0.00094 -0.00069 0.00004 -0.00042 -0.00024 -0.00071 -0.00025 -0.00039 0.00010 -0.00005 0.00147 0.00080 0.00123 0.00055 -0.00130 -0.00125 -0.00138 -0.00081 -0.00076 -0.00089 -0.00157 -0.00050 -0.00087 0.00019 0.00113 0.00010 0.00087 -0.00016 2.65900 2.63484 2.76922 2.63840 2.64857 2.80744 2.36559 2.45434 2.43811 2.57136 2.71783 2.73794 2.75133 2.63668 2.78991 2.63778 2.81720 2.70987 2.05470 2.08213 2.08196 2.08755 2.62862 2.05315 2.08402 2.08310 2.07613 1.84111 1.91266 2.00542 1.81391 2.18736 2.01985 2.07596 1.96269 2.05804 2.26205 1.83789 2.20723 2.23240 2.04748 1.91895 2.31592 1.89730 2.02809 2.35774 1.87107 2.18837 2.22364 1.92925 1.92423 1.92709 1.91922 1.86262 1.90032 2.05816 1.94390 2.28111 1.84962 2.23839 2.19517 2.15175 1.93559 2.19555 1.92466 1.91880 1.82801 1.90633 1.94308 1.94201 3.11821 0.01467 3.13821 -0.00970 -0.02166 0.02537 -3.12634 -0.01719 -3.13405 1.06501 -1.03797 -3.12594 0.01023 3.12437 -3.12268 0.02668 0.02427 -3.10955 0.00450 -3.02982 -3.10561 0.14326 -2.43086 0.66207 0.67781 -2.51245 -0.01824 3.13621 3.01400 -0.11474 -2.87231 0.29477 0.40055 -2.71555 -0.01415 3.14142 -3.10974 0.04583 -2.38132 -0.25567 1.84489 0.74670 2.87235 -1.31027 0.00781 -3.12925 3.13505 -0.00201 0.00128 3.13849 3.13550 -0.01048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000021 0.004332 0.000996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.414696e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 6 7 8 9 9 10 10 11 12 13 13 14 14 14 15 16 18 18 18 11 15 7 12 17 18 17 8 8 9 15 10 11 12 17 13 14 16 19 20 21 22 16 23 24 25 26 1.4071 1.3944 1.4654 1.3962 1.4015 1.4856 1.2518 1.2988 1.2902 1.3607 1.4383 1.4489 1.4559 1.3952 1.4764 1.3959 1.4908 1.434 1.0873 1.1018 1.1017 1.1047 1.391 1.0865 1.1028 1.1023 1.0986 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 7 17 2 5 5 6 7 7 10 9 9 12 1 1 9 2 2 10 11 11 16 12 12 12 20 20 21 1 1 8 13 13 15 3 3 4 3 3 3 24 24 25 1 2 3 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 15 12 18 9 6 15 15 10 11 11 12 17 17 9 13 13 10 14 14 16 19 19 20 21 22 21 22 22 8 16 16 15 23 23 4 10 10 24 25 26 25 26 26 105.4862 109.5874 114.9085 103.9277 125.3282 115.7295 118.9414 112.4548 117.9197 129.6017 105.3024 126.463 127.9117 117.2946 109.9494 132.7083 108.7079 116.2049 135.0834 107.2038 125.3841 127.4061 110.5346 110.2489 110.4139 109.9636 106.7179 108.8873 117.9304 111.3763 130.6922 105.9762 128.2493 125.7742 123.2896 110.9022 125.7911 110.2757 109.9417 104.7414 109.2123 111.3327 111.272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 15 15 11 11 12 7 7 18 18 17 17 17 2 2 5 5 6 6 7 7 11 11 7 7 10 10 9 9 17 17 9 9 12 12 1 1 9 9 2 2 2 10 10 10 11 11 19 19 1 1 8 1 1 1 1 2 2 2 3 3 3 3 3 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 11 11 15 15 7 12 12 17 17 18 18 18 9 9 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 9 13 8 16 9 10 14 4 10 24 25 26 10 11 1 16 1 16 12 17 12 17 1 13 1 13 2 14 2 14 3 4 3 4 16 19 16 19 20 21 22 20 21 22 15 23 15 23 13 23 13 178.6941 0.8848 179.8079 -0.5416 -1.2762 1.4771 -179.1235 -0.9877 -179.5623 61.028 -59.4508 -179.09 0.6203 179.0166 -178.9417 1.4875 1.3748 -178.196 0.2365 -173.6336 -177.9244 8.2056 -139.1868 38.0104 38.8895 -143.9133 -1.0474 179.7157 172.7034 -6.5335 -164.5571 16.9119 22.9443 -155.5868 -0.8949 179.9445 -178.2452 2.5942 -136.3654 -14.5771 105.7839 42.829 164.6174 -75.0217 0.537 -179.2642 179.6755 -0.1257 0.0086 179.8162 179.6013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660901 0.000000 4.322155 4.132534 0.000000 2.600695 4.585293 2.301911 0.000000 3.494709 8.051258 7.428397 5.446454 0.000000 2.611032 7.166130 5.606679 3.618005 2.199523 0.000000 3.707923 1.389539 4.541812 4.368805 6.914878 6.309294 0.000000 2.330275 6.973811 6.168528 4.191040 1.265723 1.265754 5.927868 0.000000 2.505990 2.162294 3.652940 3.109639 5.897926 5.058077 1.335950 4.811698 0.000000 3.070509 2.229561 2.334569 2.384289 6.558242 5.266124 2.277464 5.353819 1.405504 0.000000 1.358865 3.582792 4.445979 3.203125 4.481780 3.951403 2.452876 3.475975 1.474519 2.568453 0.000000 4.366518 1.357530 2.835618 3.604980 7.860422 6.634961 2.240411 6.680771 2.183228 1.369816 3.622370 0.000000 2.247602 4.312606 5.804227 4.520147 4.298596 4.464367 2.963504 3.617661 2.529729 3.832507 1.375492 4.694590 0.000000 5.684274 2.401919 2.969210 4.407410 9.167787 7.758785 3.605345 7.951839 3.645497 2.614056 5.061408 1.469312 6.163344 0.000000 1.358741 5.751968 5.643880 3.819301 2.302578 2.302380 4.618939 1.396261 3.605590 4.385607 2.179292 5.631857 2.230905 6.995320 0.000000 2.247449 5.634534 6.444996 4.820908 2.979292 3.637705 4.327779 2.550796 3.664655 4.784773 2.230651 5.840840 1.415269 7.288932 1.375571 0.000000 3.072660 3.614027 1.376531 1.250904 6.310015 4.629088 3.671105 5.047298 2.573687 1.432019 3.201694 2.497367 4.576042 3.235803 4.418478 5.192410 0.000000 5.030621 5.557865 1.431667 2.718880 7.705617 5.665213 5.912587 6.477716 4.913632 3.662898 5.468681 4.248721 6.830319 4.215890 6.250322 7.252696 2.403871 0.000000 3.291866 4.211275 6.445104 5.386156 5.213638 5.539493 2.824721 4.646992 2.898575 4.299286 2.204819 4.891492 1.081368 6.340275 3.280191 2.235949 5.274972 7.586928 0.000000 5.874846 3.210201 2.809943 4.190635 9.289624 7.731738 4.286646 8.050694 4.116453 2.922057 5.431672 2.123058 6.618288 1.094546 7.211206 7.642768 3.161392 3.836274 6.900541 0.000000 6.483148 2.490709 4.063698 5.399274 9.975956 8.688528 3.855554 8.790747 4.233639 3.450626 5.700176 2.127296 6.661579 1.094880 7.746119 7.889345 4.259402 5.287759 6.674303 1.765981 0.000000 6.025453 3.040341 2.828669 4.695164 9.458565 7.975376 4.176002 8.234833 4.138854 3.056428 5.492500 2.118335 6.621342 1.094242 7.341134 7.697347 3.463479 3.971941 6.836947 1.776459 1.769235 0.000000 3.288759 6.553217 7.518672 5.860671 2.959115 4.219424 5.201720 2.992311 4.676837 5.847339 3.281625 6.859993 2.241104 8.318547 2.198800 1.080859 6.270925 8.299936 2.714829 8.694009 8.875589 8.731853 0.000000 5.271068 5.943732 2.078698 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.88786 -18.87661 -18.82371 -18.79114 -18.78962 -18.76944 -14.21778 -14.07910 -10.04863 -10.02736 -10.01257 -10.01024 -9.99017 -9.95922 -9.95388 -9.95361 -9.94247 -9.92780 -1.14074 -1.11991 -1.09791 -1.03822 -0.96221 -0.95068 -0.85564 -0.80316 -0.79363 -0.78245 -0.70681 -0.68920 -0.68089 -0.61873 -0.60337 -0.57595 -0.54554 -0.53628 -0.50344 -0.49972 -0.49616 -0.47726 -0.47401 -0.44620 -0.44066 -0.44031 -0.43355 -0.42326 -0.41079 -0.39942 -0.39527 -0.39388 -0.38407 -0.37944 -0.37023 -0.35789 -0.32428 -0.31483 -0.29654 -0.28418 -0.27167 -0.26720 -0.26024 -0.25982 -0.24379 -0.23814 -0.22785 -0.13847 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13232 0.85922 0.96251 0.87040 1.03113 1.20674 1.21709 0.15847 0.29328 0.41958 1.13253 0.85898 0.97721 0.89508 1.05372 1.11737 1.21844 0.24643 0.23409 0.43099 1.13228 0.85940 0.94379 0.87671 1.19434 1.02385 1.23894 0.37182 0.17873 0.43947 1.13256 0.85909 0.97918 0.87086 1.07298 1.27257 1.02268 0.25966 0.39199 0.34241 1.13271 0.85886 0.98703 0.92861 0.89164 1.35822 1.05859 0.18268 0.44108 0.36996 1.13273 0.85882 0.99043 0.92983 1.32956 0.93288 1.03848 0.40484 0.20709 0.35963 1.16018 0.82971 0.93075 0.81366 0.71436 1.12221 0.94331 -0.00395 0.23638 0.27594 1.15949 0.83058 0.89389 0.57730 0.98719 0.99177 1.00104 0.07995 0.11811 0.30479 1.17426 0.81369 0.76723 0.39856 0.92338 0.88291 0.82596 -0.04136 0.04018 0.21879 1.17409 0.81382 0.74941 0.39014 0.91343 0.92523 0.87960 -0.05047 0.00159 0.24666 1.17428 0.81386 0.76861 0.33028 0.91537 0.80244 0.86230 -0.11157 -0.04274 0.19515 1.17443 0.81375 0.78482 0.31458 0.98799 0.75702 0.79410 -0.08055 0.00483 0.16853 1.17429 0.81409 0.75323 0.52841 0.89509 0.96963 0.79315 0.00023 0.16385 0.22903 1.17409 0.81433 0.72652 0.70346 0.86979 0.95642 0.95251 0.14868 0.20064 0.21884 1.17420 0.81405 0.77891 0.20373 0.73807 0.91360 0.94373 -0.02520 -0.00088 0.19167 1.17432 0.81413 0.75604 0.51762 0.96585 0.90174 0.77569 0.13208 0.08030 0.21860 1.17448 0.81377 0.79681 0.22942 0.81364 0.90497 0.77916 0.09369 0.07044 0.14035 1.17428 0.81434 0.75184 0.65707 0.99048 0.68483 0.99000 0.19939 0.04888 0.19948 0.50833 0.19575 0.50671 0.24097 0.50774 0.23881 0.50584 0.22608 0.50781 0.19680 0.51373 0.24268 0.51280 0.23487 0.51570 0.24972 -6.1722 -1.1973 0.8260 6.3413 -103.3880 -100.7299 -100.7230 -24.1800 2.0064 2.8986 -1.7744 0.8837 0.8907 -24.1800 2.0064 2.8986 -148.6925 29.7838 -1.9785 -5.7138 -30.3943 -4.9495 6.7146 1.4893 9.1230 -1.9659 -4585.2581 -1678.7081 -137.7439 -169.3097 12.4490 -194.8707 22.5864 -1.7561 -4.6832 -993.4545 -718.1516 -322.7317 2.2090 -1.1163 22.3778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599423 0.000000 4.476027 4.235805 0.000000 2.933031 4.656750 2.336048 0.000000 3.580392 8.081786 7.616222 5.681293 0.000000 2.717866 7.154922 5.918675 4.384594 2.299905 0.000000 3.575321 1.465434 4.679084 4.388348 6.865552 6.228523 0.000000 2.427279 7.006548 6.377351 4.566584 1.298780 1.290238 5.888738 0.000000 2.445071 2.226859 3.750293 3.089887 5.912499 5.103989 1.360698 4.849843 0.000000 3.128267 2.268431 2.370719 2.430769 6.670038 5.453855 2.336029 5.492561 1.448940 0.000000 1.407064 3.615773 4.578438 3.195440 4.543017 4.094784 2.413800 3.587707 1.455926 2.628422 0.000000 4.379567 1.396234 2.881208 3.698326 7.954966 6.738477 2.338556 6.784142 2.261225 1.395225 3.690948 0.000000 2.295322 4.509737 5.884258 4.261027 4.272017 4.556341 3.129666 3.676116 2.612468 3.900454 1.395861 4.841759 0.000000 5.734739 2.451610 3.015347 4.571215 9.298679 7.903312 3.724197 8.088198 3.745831 2.667420 5.157782 1.490829 6.322425 0.000000 1.394370 5.774677 5.759436 3.930326 2.318921 2.351470 4.573830 1.438286 3.597740 4.450913 2.229757 5.693166 2.255941 7.084403 0.000000 2.300657 5.782190 6.519940 4.641248 2.911464 3.685932 4.422458 2.571447 3.719246 4.853155 2.277913 5.964545 1.434010 7.429133 1.390990 0.000000 3.247399 3.704777 1.401473 1.251838 6.470171 5.026099 3.749591 5.269593 2.611871 1.476399 3.259293 2.580275 4.519992 3.362345 4.501144 5.163129 0.000000 5.244143 5.708191 1.485568 2.730959 7.920005 6.118587 6.070796 6.734170 5.019247 3.735869 5.600168 4.354230 6.840519 4.350409 6.372833 7.263855 2.434086 0.000000 3.340338 4.512169 6.488397 4.982727 5.177024 5.636047 3.137399 4.708587 3.018870 4.353705 2.210959 5.071576 1.087300 6.522851 3.313833 2.265593 5.146362 7.524986 0.000000 6.048911 3.274819 2.673628 4.343430 9.533057 8.115275 4.414379 8.330571 4.212054 2.958768 5.536408 2.142193 6.690145 1.101831 7.374817 7.749683 3.227057 3.796350 6.908637 0.000000 6.513640 2.514942 4.105217 5.540931 10.091394 8.815407 3.955112 8.915053 4.315950 3.490400 5.769097 2.138524 6.810920 1.101722 7.824354 8.025559 4.367762 5.414520 6.854717 1.804643 0.000000 5.955344 3.091970 3.014309 4.890609 9.472184 7.877044 4.289992 8.215513 4.239691 3.117450 5.588816 2.142838 6.850728 1.104680 7.342929 7.847589 3.641135 4.259845 7.169063 1.770484 1.795006 0.000000 3.342934 6.752492 7.564967 5.595501 2.816849 4.227242 5.354106 2.971276 4.755076 5.916019 3.336030 7.005764 2.272870 8.475975 2.209589 1.086486 6.200141 8.249060 2.767148 8.785107 9.038566 8.920460 0.000000 5.551577 6.071095 2.135099 2.717389 8.077703 6.482400 6.382876 6.973551 5.305135 4.086039 5.810285 4.751296 6.926196 4.782739 6.573173 7.351925 2.730163 1.102835 7.544562 4.059158 5.782807 4.908561 8.280318 0.000000 4.901519 6.190692 2.130523 2.703849 7.240378 5.320701 6.351140 6.071819 5.187208 4.077824 5.525797 4.911961 6.747651 5.116852 5.923194 6.963008 2.713271 1.102343 7.552646 4.716911 6.211431 4.936131 7.914255 1.797639 0.000000 6.188091 6.165402 2.060222 3.797187 8.911756 7.008977 6.726366 7.703764 5.799271 4.430542 6.517290 4.776105 7.802651 4.437241 7.365849 8.275508 3.315584 1.098637 8.460845 3.832550 5.450605 4.165902 9.280978 1.817904 1.816841 0.000000 0.6761138 0.2658561 0.2027621 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6788 LenP2D= 22429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.27D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -944.952813754538 -944.980704819481 -0.027891064944 -944.888695442040 0.092009377441 -944.445794292159 0.442901149881 -944.445832495608 -0.000038203449 -938.919465770880 5.526366724728 -944.522801931086 -5.603336160206 -944.746673159525 -0.223871228439 -945.256603009595 -0.509929850070 -945.091467559413 0.165135450182 -945.312868882416 -0.221401323003 -945.379886725018 -0.067017842603 -945.392463489970 -0.012576764952 -945.393164969755 -0.000701479785 -945.393267798094 -0.000102828340 -945.393284989106 -0.000017191011 -945.393286676863 -0.000001687758 -945.393286926544 -0.000000249681 -945.393286950944 -0.000000024399 -945.393286952119 -0.000000001175 -945.393286952439 -0.000000000320 -945.393286952502 -0.000000000063 -945.393286952532 -0.000000000030 -945.393286953 23 9.427821846822e+02 -4.837607463446e+03 1.637743504825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42834315e+00 -4.71044975e-01 3.24959623e-01 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020944967 0.025934511 0.000276421 -0.025625364 -0.017465783 -0.001570282 -0.022697546 -0.019505043 0.011365465 0.000388897 0.005495868 -0.004283223 0.038985561 -0.026462238 0.002545382 -0.025296286 0.031549579 -0.002037275 0.031635175 -0.035993200 0.004279664 0.008030103 0.017071311 -0.001038902 0.052318076 0.021390927 -0.003524317 -0.016580541 0.000192814 0.003223421 -0.043721542 -0.031087928 0.000914945 -0.028318157 0.017488949 0.000249528 0.012648639 -0.016583610 0.001248399 -0.010963443 0.000821924 -0.002447191 0.005490626 -0.010080169 0.001049229 0.018753719 -0.013621507 0.001145127 0.020715293 0.024196310 -0.010119104 0.002255992 0.019913677 -0.000935313 -0.003251301 -0.002763110 0.000080818 -0.000212120 0.005917825 -0.001219991 -0.001608113 -0.005665316 -0.000468889 -0.001690208 0.005215861 0.004026824 0.004358055 -0.000720895 0.000002034 0.004296951 0.004237336 -0.005521289 0.006806197 0.003429465 -0.000322436 -0.005773696 -0.002907558 0.003080955 0.052318076 0.016113413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.421619301679 -945.421697621265 -0.000078319586 -945.421688031699 0.000009589566 -945.421699008199 -0.000010976500 -945.421719815892 -0.000020807693 -945.421710323023 0.000009492869 -945.421719885548 -0.000009562525 -945.421720262764 -0.000000377217 -945.421720364937 -0.000000102172 -945.421720379557 -0.000000014621 -945.421720379737 -0.000000000180 -945.421720379754 -0.000000000016 -945.421720379758 -0.000000000005 -945.421720380 13 9.414647865977e+02 -4.781123958038e+03 1.610435635537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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29.114935 29.116064 29.116878 29.117169 29.116774 22.046892 22.047448 15.955704 15.954645 15.954824 15.954549 15.950972 15.958425 15.951647 15.954844 15.954278 15.955100 2.458673 2.403033 2.518616 2.490169 2.807712 2.818738 2.144115 1.905747 1.851690 1.975755 1.624055 1.938376 1.787544 1.741233 1.792834 2.100010 1.661828 1.679509 2.234505 1.748160 1.625193 2.040861 1.333442 2.414223 1.415203 1.540970 1.767876 1.833950 1.622590 1.697843 1.586026 1.235108 1.331016 1.651068 2.162798 2.288074 2.173089 1.802241 1.682711 2.029581 2.311828 2.447545 1.619481 2.420950 2.261161 1.861265 2.557186 2.471161 2.149780 2.117789 2.333526 2.873984 1.918333 2.187926 2.146752 2.714252 2.751263 2.246976 1.395469 1.365716 2.005583 1.652745 1.676990 1.300353 2.202313 1.448936 1.825024 1.114055 1.478921 1.618773 1.954903 2.295854 1.779661 1.293689 1.955631 1.361015 1.756090 1.435563 1.479202 2.013988 1.882462 2.231371 1.698318 1.769209 1.922719 1.676640 1.488590 2.186456 1.861204 1.583345 1.568201 1.678171 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85917 0.96422 0.89557 1.01940 1.18533 1.20750 0.19725 0.34032 0.39787 1.13265 0.85891 0.98218 0.91532 1.02769 1.09316 1.21688 0.27528 0.25623 0.44288 1.13241 0.85927 0.95083 0.90157 1.17085 0.99555 1.24470 0.37440 0.19610 0.45943 1.13255 0.85911 0.97813 0.86504 1.07426 1.27509 1.02064 0.27008 0.41000 0.33715 1.13279 0.85881 0.99259 0.93507 0.89673 1.25358 1.12763 0.20179 0.42232 0.38877 1.13279 0.85877 0.99522 0.93325 1.31125 0.97198 0.99226 0.41396 0.26519 0.31335 1.16044 0.82947 0.94819 0.86184 0.68186 1.09130 0.92212 0.02216 0.23266 0.28044 1.15961 0.83054 0.89136 0.62938 0.97099 0.97717 0.98046 0.08840 0.17669 0.24437 1.17432 0.81373 0.76851 0.42218 0.91793 0.87189 0.81327 -0.06604 0.02089 0.23201 1.17421 0.81391 0.74421 0.47301 0.88686 0.89868 0.87178 -0.05642 0.00332 0.24366 1.17439 0.81387 0.77220 0.37403 0.90697 0.79329 0.84127 -0.12865 0.00546 0.12136 1.17455 0.81379 0.78420 0.35900 0.97065 0.74536 0.77261 -0.09550 0.00276 0.17214 1.17434 0.81414 0.75401 0.53561 0.88164 0.91099 0.83873 0.00426 0.18620 0.21573 1.17414 0.81434 0.72628 0.71829 0.85477 0.95344 0.94781 0.14495 0.19962 0.21973 1.17434 0.81409 0.77925 0.25096 0.72464 0.90137 0.91499 -0.03079 0.04741 0.14467 1.17437 0.81418 0.75872 0.51299 0.95796 0.85583 0.80697 0.13470 0.11033 0.18366 1.17456 0.81376 0.79618 0.26887 0.80623 0.88022 0.77367 0.08831 0.06270 0.14472 1.17437 0.81431 0.75228 0.67397 0.98461 0.67157 0.97162 0.20094 0.06138 0.19368 0.50660 0.20750 0.50217 0.23996 0.50454 0.24435 0.50155 0.23451 0.50400 0.20097 0.50953 0.24598 0.50859 0.23546 0.51282 0.25324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C H H H H H H H H -0.199055 -0.201180 -0.285117 -0.222078 -0.210067 -0.188029 -0.030493 0.051028 0.031319 -0.053218 0.325817 0.300436 -0.315639 -0.753379 0.279077 -0.309714 0.190787 -0.498743 0.285900 0.257870 0.251113 0.263944 0.295035 0.244489 0.255954 0.233942 0.00000 -2.35165113e+00 -1.00978675e-01 -7.91749021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9773 -0.2567 -2.0124 6.3122 -101.4950 -98.8974 -104.0293 -22.1573 -6.6633 1.3933 -0.0211 2.5765 -2.5554 -22.1573 -6.6633 1.3933 -148.3241 62.7947 -43.5904 -2.6511 -18.6621 -42.4159 -0.9921 -6.8353 -33.5150 -3.4396 -4656.9819 -1618.7310 -310.2870 -96.0830 -261.1448 -122.9024 12.5947 -121.3548 -24.7873 -991.7075 -796.1963 -344.9940 -30.2770 -57.2595 4.4865 0 -945.4217204 6.211E-9 3.881E-5 -0.0156751,1.9155583,-1.8998832,-16.4733792,-4.9539823,1.035849 C01 [X(C10H8N2O6)] -2.3516511 -0.1009787 -0.791749 @ 0.000081723 0.000008202 -0.000064604 0.000004652 0.000050630 0.000035423 -0.000043549 -0.000004578 0.000041501 0.000028512 0.000008888 -0.000003849 0.000029261 0.000004553 -0.000023225 0.000007807 -0.000001506 -0.000000453 -0.000036305 0.000013650 -0.000030237 -0.000048668 -0.000003432 0.000019191 -0.000009608 -0.000051358 0.000039174 0.000111992 0.000036444 0.000017608 -0.000013245 0.000026487 0.000084380 -0.000083674 -0.000082277 -0.000035706 -0.000043393 0.000037779 -0.000084682 0.000037126 0.000013476 -0.000007328 -0.000050662 0.000067421 -0.000026804 0.000029078 -0.000082464 0.000098892 -0.000003999 -0.000053009 -0.000042886 0.000050227 0.000033734 -0.000036821 0.000008949 0.000013334 -0.000030425 0.000000785 0.000003643 0.000012767 -0.000013103 -0.000001556 -0.000005435 -0.000006886 -0.000019274 0.000017091 -0.000005679 -0.000008447 0.000006010 -0.000013090 -0.000004981 0.000001924 -0.000010947 -0.000004235 0.000014195 -0.000007304 -0.000001122 0.000004300 244.11679999999984 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000028852 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.11679999999984 0 1 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17278.inp" -scrdir="/scratch/" chk=000028852-Freq.chk nprocshared=4 mem=7GB #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 000028852 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 0 0 2 2 0 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 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| 0.000112 0.000038 0.152922 0.033761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.652319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.8017786146 196 464 196 65 65 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.599423 0.000000 4.476027 4.235805 0.000000 2.933030 4.656750 2.336048 0.000000 3.580393 8.081786 7.616222 5.681294 0.000000 2.717867 7.154922 5.918676 4.384593 2.299905 0.000000 3.575321 1.465434 4.679084 4.388348 6.865552 6.228522 0.000000 2.427280 7.006549 6.377352 4.566584 1.298780 1.290238 5.888739 0.000000 2.445070 2.226859 3.750294 3.089887 5.912499 5.103989 1.360698 4.849843 0.000000 3.128267 2.268431 2.370719 2.430769 6.670039 5.453855 2.336028 5.492562 1.448941 0.000000 1.407063 3.615773 4.578438 3.195440 4.543017 4.094784 2.413801 3.587707 1.455926 2.628422 0.000000 4.379567 1.396234 2.881208 3.698327 7.954967 6.738477 2.338556 6.784143 2.261225 1.395225 3.690949 0.000000 2.295322 4.509737 5.884259 4.261027 4.272018 4.556342 3.129666 3.676117 2.612468 3.900454 1.395862 4.841759 0.000000 5.734739 2.451610 3.015347 4.571216 9.298680 7.903312 3.724198 8.088199 3.745831 2.667420 5.157783 1.490829 6.322426 0.000000 1.394371 5.774678 5.759436 3.930326 2.318922 2.351471 4.573829 1.438286 3.597739 4.450914 2.229757 5.693166 2.255942 7.084404 0.000000 2.300658 5.782190 6.519940 4.641248 2.911464 3.685932 4.422458 2.571447 3.719245 4.853155 2.277913 5.964546 1.434010 7.429134 1.390990 0.000000 3.247398 3.704777 1.401473 1.251838 6.470171 5.026099 3.749591 5.269593 2.611871 1.476399 3.259293 2.580275 4.519992 3.362346 4.501144 5.163128 0.000000 5.244142 5.708191 1.485567 2.730959 7.920005 6.118587 6.070796 6.734170 5.019247 3.735868 5.600167 4.354230 6.840518 4.350409 6.372833 7.263854 2.434086 0.000000 3.340338 4.512169 6.488398 4.982727 5.177024 5.636047 3.137398 4.708588 3.018870 4.353705 2.210959 5.071576 1.087300 6.522851 3.313832 2.265593 5.146362 7.524985 0.000000 6.048911 3.274820 2.673628 4.343431 9.533058 8.115275 4.414379 8.330572 4.212055 2.958768 5.536409 2.142193 6.690146 1.101832 7.374818 7.749684 3.227057 3.796350 6.908638 0.000000 6.513640 2.514942 4.105217 5.540931 10.091395 8.815408 3.955113 8.915054 4.315950 3.490400 5.769098 2.138524 6.810921 1.101722 7.824355 8.025560 4.367762 5.414520 6.854717 1.804644 0.000000 5.955343 3.091970 3.014308 4.890608 9.472184 7.877044 4.289992 8.215513 4.239691 3.117450 5.588815 2.142838 6.850727 1.104680 7.342928 7.847589 3.641135 4.259845 7.169063 1.770484 1.795007 0.000000 3.342933 6.752492 7.564967 5.595501 2.816850 4.227242 5.354105 2.971277 4.755076 5.916019 3.336029 7.005764 2.272870 8.475975 2.209588 1.086485 6.200141 8.249059 2.767148 8.785107 9.038566 8.920459 0.000000 5.551577 6.071096 2.135100 2.717389 8.077704 6.482400 6.382877 6.973551 5.305136 4.086039 5.810285 4.751297 6.926196 4.782740 6.573173 7.351925 2.730164 1.102835 7.544562 4.059159 5.782808 4.908561 8.280318 0.000000 4.901518 6.190692 2.130523 2.703848 7.240378 5.320701 6.351140 6.071818 5.187207 4.077824 5.525797 4.911962 6.747650 5.116852 5.923194 6.963007 2.713272 1.102344 7.552645 4.716911 6.211431 4.936130 7.914254 1.797640 0.000000 6.188090 6.165402 2.060221 3.797187 8.911757 7.008977 6.726366 7.703764 5.799271 4.430542 6.517290 4.776105 7.802651 4.437241 7.365850 8.275508 3.315585 1.098637 8.460845 3.832549 5.450605 4.165902 9.280978 1.817905 1.816841 0.000000 C10H8N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.11679999999984 AuxInfo=1/0/N:14,18,13,16,12,11,15,10,9,17,7,8,4,5,6,3,1,2/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1,15.1/rA:26OOOO1O1O1N2NC3C3C3C3C3CC3C3C3CHHHHHHHH/rB:;;;;;s2;s5s6;s7;s9;s1s9;s2s10;s11;s12;s1s8;s13s15;s3s4s10;s3;s13;s14;s14;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6761138 0.2658561 0.2027621 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= 7750 NPrTT= 40872 LenC2= 6788 LenP2D= 22429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.27D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -944.986963352874 -945.009183071799 -0.022219718925 -944.975654832595 0.033528239204 -942.756062381690 2.219592450905 -942.756117532349 -0.000055150659 -941.238700748173 1.517416784176 -941.599940966425 -0.361240218252 -919.750896918557 21.849044047867 -943.013701361164 -23.262804442606 -944.967632671563 -1.953931310399 -944.592387431853 0.375245239709 -944.903273953263 -0.310886521410 -945.407054182439 -0.503780229175 -945.402710729932 0.004343452507 -945.420342202336 -0.017631472404 -945.421489426745 -0.001147224409 -945.421673398615 -0.000183971870 -945.421707580698 -0.000034182083 -945.421717739861 -0.000010159163 -945.421722179658 -0.000004439798 -945.421724314517 -0.000002134859 -945.421724732439 -0.000000417922 -945.421724788590 -0.000000056151 -945.421724813566 -0.000000024976 -945.421724814884 -0.000000001318 -945.421724815506 -0.000000000622 -945.421724815579 -0.000000000073 -945.421724815572 0.000000000007 -945.421724815585 -0.000000000013 -945.421724816 29 9.414647385121e+02 -4.781123790793e+03 1.610435548851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200991. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 6.73D+02 1.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 6.97D+02 9.27D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.63D+00 1.12D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.72D-03 5.99D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 4.29D-07 6.73D-05. 21 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 6.20D-11 1.58D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.76D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.290 -12.755 157.821 -13.176 -13.343 83.842 463.425 -48.006 356.087 -61.154 -51.828 167.319 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.200S Wed May 3 15:27:58 2017 -18.87944 -18.87540 -18.82736 -18.80390 -18.80168 -18.77899 -14.22130 -14.08591 -10.05559 -10.03160 -10.01805 -10.01559 -9.99410 -9.96464 -9.96424 -9.95921 -9.95251 -9.93398 -1.11667 -1.07368 -1.06877 -1.02669 -0.95738 -0.94980 -0.84745 -0.78668 -0.78126 -0.76642 -0.69935 -0.68155 -0.67187 -0.60233 -0.59901 -0.56410 -0.53946 -0.53201 -0.50374 -0.48899 -0.48418 -0.47471 -0.45516 -0.44573 -0.43640 -0.42967 -0.42676 -0.42131 -0.41142 -0.40120 -0.39406 -0.39100 -0.38460 -0.37668 -0.36809 -0.36349 -0.32485 -0.31238 -0.29513 -0.29193 -0.27500 -0.26787 -0.26424 -0.26040 -0.25024 -0.24448 -0.24152 -0.14651 -0.10065 -0.09419 -0.04703 -0.01432 -0.00612 0.01834 0.02979 0.05706 0.07124 0.07240 0.07720 0.08494 0.10040 0.10959 0.11671 0.12005 0.13809 0.14471 0.14796 0.16101 0.16733 0.17561 0.18697 0.18828 0.19586 0.20676 0.20910 0.22105 0.22954 0.23484 0.24365 0.25123 0.25806 0.26825 0.27639 0.28040 0.28891 0.29485 0.29934 0.30459 0.31826 0.32330 0.32699 0.33904 0.34230 0.35479 0.38217 0.38853 0.39475 0.40327 0.42710 0.42909 0.44407 0.45608 0.46398 0.47666 0.49208 0.49710 0.50928 0.52001 0.53523 0.55415 0.56136 0.57162 0.58340 0.59215 0.62492 0.63129 0.64533 0.65831 0.66975 0.68527 0.69911 0.73558 0.73785 0.74695 0.76236 0.78268 0.80313 0.81973 0.82589 0.82996 0.84214 0.85737 0.87975 0.88888 0.90383 0.93607 0.94435 0.97011 0.99582 1.01030 1.02579 1.04514 1.06930 1.07497 1.08810 1.10139 1.14457 1.15035 1.18425 1.21053 1.27814 1.31495 1.34519 1.39656 1.56284 1.65016 1.67406 1.71179 1.73570 1.74984 22.24055 22.38151 22.45473 22.49285 22.52302 22.54052 22.59381 22.61876 22.68692 22.71609 31.32777 31.45296 41.44512 41.44685 41.48256 41.48751 41.53887 41.54757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N C C C C C C C C C C H H H H H H H H -0.199061 -0.201166 -0.285126 -0.222107 -0.210087 -0.188037 -0.030472 0.051017 0.031288 -0.053219 0.325903 0.300447 -0.315636 -0.753348 0.279094 -0.309726 0.190795 -0.498771 0.285872 0.257865 0.251100 0.263943 0.295030 0.244494 0.255962 0.233946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N N C C C C C C C C C C -0.199061 -0.201166 -0.285126 -0.222107 -0.210087 -0.188037 -0.030472 0.051017 0.031288 -0.053219 0.325903 0.300447 -0.029764 0.019560 0.279094 -0.014696 0.190795 0.235631 0.00000 2.38729117e+00 -2.50439496e-01 6.36905179e-01 2.25289664e+02 -1.27550853e+01 1.57821051e+02 -1.31764771e+01 -1.33434363e+01 8.38421745e+01 -3.7896 -0.0006 -0.0002 0.0002 1.8517 6.2437 22.3546 33.5523 46.1986 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3277 33.5429 46.1812 50.9661 72.5880 85.2283 93.1996 124.0948 130.1281 160.8867 187.0484 224.9028 252.7967 276.4514 279.3158 303.9303 346.1995 386.2201 417.8362 461.7522 516.0672 548.2811 568.1848 603.9644 638.1899 674.4608 686.6310 703.3022 737.3860 742.9320 765.1236 822.2368 830.0514 878.3673 902.6930 906.0685 923.2510 936.2897 989.5906 1022.8673 1039.3680 1063.8725 1115.1910 1120.2932 1142.6998 1149.9781 1187.6129 1198.6440 1253.4267 1277.0467 1344.7869 1363.4970 1387.1040 1400.6420 1406.9448 1430.2210 1445.7495 1451.5113 1461.4070 1464.1128 1515.6105 1568.7716 1601.2281 1649.4083 3004.5772 3008.6538 3090.5112 3112.7226 3124.1432 3153.8772 3240.4215 3261.5405 3.7198 3.6110 1.4872 6.9764 3.7110 4.8398 1.2821 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