Gaussian 09 GINC-KIMIK2065 CBGUSER 000073015 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1072999999999 0 1 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25993.inp" -scrdir="/scratch/" chk=000073015.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073015 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 9 12 12 14 15 11 14 25 14 15 27 8 9 16 17 10 18 19 20 21 22 23 24 12 13 15 26 1.421 1.3613 1.2207 1.2314 1.2276 1.3685 1.3879 1.0159 1.3979 1.3886 1.016 1.526 1.5221 1.0972 1.0973 1.5202 1.0962 1.0962 1.0965 1.0964 1.0947 1.0947 1.0946 1.4655 1.3361 1.4833 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 9 11 11 14 14 14 15 8 8 8 9 9 16 7 7 7 10 10 18 1 1 1 7 7 20 8 8 8 22 22 23 5 5 12 1 1 2 11 11 15 3 3 5 4 4 6 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 25 25 15 27 27 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 12 13 13 2 11 11 15 26 26 5 6 6 6 13 13 115.7469 122.969 118.3342 118.6968 126.1603 116.8587 116.981 111.6664 110.2929 110.2488 109.4178 109.2212 105.8192 111.4962 109.889 109.8582 109.0382 109.2357 107.221 108.8527 109.388 109.4667 110.0338 110.0095 109.0754 111.0124 110.9894 110.2694 108.3087 108.0697 108.0848 118.3873 122.7862 118.8264 127.3471 109.0628 123.59 118.7258 123.8864 117.3877 122.9142 122.6899 114.3959 124.3106 120.7267 114.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 12 12 12 9 9 14 14 25 25 11 11 25 25 15 15 27 27 14 14 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 13 13 5 5 12 12 11 11 26 26 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 9 9 9 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 7 20 21 2 11 12 13 12 13 3 6 3 6 3 5 3 5 4 13 4 13 10 18 19 10 18 19 10 18 19 1 20 21 1 20 21 1 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 15 26 15 26 4 6 4 6 -179.9982 59.742 -59.7207 0.002 -179.9659 -179.9886 -0.0299 0.0368 179.9955 -179.9677 0.0351 0.0069 -179.9904 179.9787 -0.024 -0.0186 179.9787 179.9351 0.0065 -0.0677 -179.9963 178.2321 57.2144 -60.522 -59.8773 179.105 61.3686 56.6225 -64.3953 177.8683 -179.3556 -59.4956 60.7028 58.2508 178.1109 -61.6908 -57.1538 62.7062 -177.0954 -60.3389 60.1781 179.9216 61.174 -178.309 -58.5655 178.0535 -61.4295 58.314 -0.0643 179.9663 179.9753 0.0059 0.0096 -179.9814 179.9681 -0.0229 -179.9296 0.0018 0.0619 179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5691 LenP2D= 18869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.61D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00473 0.00498 0.01222 0.01330 0.01407 0.01547 0.01585 0.01770 0.01803 0.01839 0.01956 0.01998 0.02074 0.02203 0.02493 0.03644 0.03738 0.04755 0.04918 0.04940 0.05382 0.05582 0.05607 0.08135 0.08330 0.10834 0.12050 0.12175 0.13606 0.14135 0.15920 0.16000 0.16004 0.16039 0.16219 0.20520 0.21883 0.21981 0.22369 0.23401 0.23580 0.23732 0.24391 0.25000 0.25019 0.25442 0.28912 0.29845 0.30377 0.30810 0.32472 0.33763 0.33990 0.34069 0.34078 0.34108 0.34156 0.34273 0.34285 0.34346 0.35538 0.35831 0.41314 0.43588 0.44988 0.45037 0.45936 0.46856 0.49892 0.53257 0.58039 0.85928 0.91236 0.94872 RFO step: Lambda=-3.18859319D-06. 1 2 3 0.00179828 0.00000255 0.00000000 0.00000129 0.00000052 0.00000052 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 A44 A45 A46 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 D58 D59 D60 2.83260 2.63291 2.36225 2.37619 2.38719 2.63374 2.66210 1.93439 2.65927 2.70272 1.93726 2.92635 2.88620 2.09159 2.09159 2.91737 2.09522 2.09509 2.08906 2.08906 2.08976 2.08983 2.08754 2.83234 2.60026 2.76971 2.06034 2.03386 2.15683 2.07664 2.04971 2.23179 2.01792 2.03347 1.94306 1.91415 1.91410 1.91027 1.90979 1.87104 1.95768 1.91132 1.91127 1.91119 1.91175 1.85797 1.87502 1.88273 1.88258 1.96419 1.96471 1.89124 1.93768 1.93829 1.94099 1.88035 1.88208 1.88189 2.04910 2.12135 2.11274 2.17414 1.92380 2.18524 2.09760 2.10529 2.08030 2.14644 2.16254 1.97421 2.10250 2.19610 1.98459 3.13598 1.01435 -1.02505 -0.00052 3.14076 -3.14137 0.00020 0.00036 -3.14126 3.14147 -0.00023 -0.00025 3.14123 -3.14152 0.00018 0.00013 -3.14135 -3.14087 -0.00009 0.00067 3.14144 3.13314 1.00749 -1.02372 -1.03329 3.12424 1.09304 1.01702 -1.10863 -3.13984 3.13994 -1.07341 1.06999 1.02093 3.09076 -1.04902 -1.02461 1.04522 -3.09456 -1.04771 1.04398 3.13981 1.07802 -3.11348 -1.01765 3.10943 -1.08208 1.01376 -0.00188 3.13940 3.13975 -0.00217 -0.00009 3.14152 3.14147 -0.00010 3.14076 0.00004 -0.00085 -3.14158 0.00040 -0.00041 -0.00036 -0.00028 -0.00084 -0.00030 0.00025 -0.00004 -0.00020 0.00005 0.00000 -0.00002 -0.00005 0.00004 0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00038 0.00007 0.00040 -0.00004 0.00007 0.00009 0.00006 -0.00014 0.00004 0.00008 -0.00013 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00008 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00001 -0.00020 0.00004 0.00006 -0.00009 -0.00008 0.00014 -0.00006 -0.00008 0.00010 -0.00002 0.00011 -0.00006 -0.00005 -0.00001 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00186 -0.00032 -0.00025 -0.00032 -0.00049 -0.00061 0.00028 -0.00010 -0.00070 0.00048 -0.00022 -0.00006 -0.00023 -0.00018 -0.00018 -0.00008 -0.00022 -0.00020 -0.00030 -0.00029 -0.00018 -0.00017 -0.00017 -0.00044 0.00003 0.00016 -0.00017 -0.00034 -0.00010 0.00036 -0.00025 0.00007 0.00079 -0.00086 0.00036 -0.00021 -0.00020 0.00013 0.00017 -0.00026 -0.00009 -0.00015 -0.00013 0.00011 0.00010 0.00017 0.00004 -0.00058 -0.00054 0.00024 0.00011 0.00064 0.00016 0.00010 0.00001 -0.00002 -0.00015 -0.00011 0.00017 0.00035 -0.00052 0.00062 -0.00028 -0.00034 -0.00027 -0.00038 0.00065 -0.00046 0.00041 0.00005 0.00009 -0.00001 -0.00009 -0.00043 -0.00041 -0.00058 0.00007 -0.00013 -0.00001 0.00000 0.00004 0.00004 0.00006 0.00001 0.00001 -0.00004 0.00003 0.00007 0.00002 0.00007 0.00022 -0.00015 0.00023 -0.00014 0.00109 0.00111 0.00107 0.00135 0.00137 0.00133 0.00078 0.00081 0.00076 -0.00045 -0.00100 0.00013 -0.00051 -0.00106 0.00007 -0.00036 -0.00091 0.00021 0.00009 0.00023 0.00016 -0.00008 0.00006 -0.00001 0.00024 0.00039 0.00032 0.00008 -0.00013 0.00007 -0.00013 -0.00008 -0.00004 -0.00008 -0.00003 -0.00025 0.00015 -0.00029 0.00010 0.00042 -0.00068 -0.00024 -0.00012 -0.00072 -0.00037 0.00049 -0.00003 -0.00023 0.00006 0.00017 0.00004 -0.00025 0.00025 0.00024 -0.00021 0.00003 0.00005 0.00004 0.00004 0.00009 0.00007 0.00016 0.00141 0.00011 0.00091 0.00000 0.00003 0.00039 0.00032 -0.00072 0.00015 0.00025 -0.00041 -0.00029 0.00026 0.00029 0.00001 0.00014 -0.00042 -0.00039 0.00033 0.00033 -0.00018 -0.00028 0.00022 -0.00066 -0.00035 -0.00047 0.00029 0.00008 0.00103 0.00001 -0.00005 -0.00016 0.00018 0.00000 0.00003 0.00079 -0.00015 -0.00064 -0.00031 0.00055 -0.00024 -0.00010 0.00080 -0.00071 -0.00011 0.00033 -0.00022 0.00013 -0.00005 -0.00008 -0.00112 -0.00089 -0.00166 -0.00115 0.00126 0.00040 0.00019 -0.00001 -0.00022 -0.00061 -0.00019 -0.00021 0.00021 -0.00031 -0.00074 -0.00020 -0.00063 -0.00191 0.00151 -0.00202 0.00139 0.00139 0.00165 0.00101 0.00139 0.00165 0.00101 0.00121 0.00147 0.00083 -0.00016 -0.00086 0.00079 -0.00031 -0.00100 0.00065 0.00010 -0.00059 0.00106 0.00036 0.00056 0.00046 0.00039 0.00059 0.00049 0.00039 0.00059 0.00049 -0.00133 0.00110 -0.00112 0.00131 0.00066 0.00040 0.00045 0.00018 0.00224 -0.00139 0.00250 -0.00112 0.00228 -0.00100 -0.00049 -0.00044 -0.00120 -0.00098 0.00078 -0.00013 -0.00093 0.00054 -0.00005 -0.00002 -0.00048 0.00007 0.00006 -0.00029 -0.00018 -0.00015 -0.00026 -0.00025 -0.00009 -0.00010 -0.00001 0.00098 0.00015 0.00106 -0.00016 -0.00031 0.00029 0.00068 -0.00097 0.00022 0.00105 -0.00127 0.00007 0.00005 0.00008 0.00015 0.00031 -0.00068 -0.00048 0.00019 0.00020 -0.00008 -0.00017 0.00039 -0.00062 -0.00094 -0.00102 0.00053 0.00020 0.00167 0.00018 0.00005 -0.00015 0.00015 -0.00015 -0.00008 0.00096 0.00020 -0.00116 0.00030 0.00027 -0.00058 -0.00037 0.00043 -0.00006 -0.00056 0.00074 -0.00017 0.00022 -0.00006 -0.00017 -0.00155 -0.00130 -0.00224 -0.00108 0.00113 0.00039 0.00019 0.00003 -0.00017 -0.00056 -0.00018 -0.00020 0.00018 -0.00028 -0.00067 -0.00018 -0.00057 -0.00169 0.00135 -0.00179 0.00125 0.00247 0.00276 0.00208 0.00274 0.00303 0.00234 0.00199 0.00228 0.00159 -0.00062 -0.00185 0.00092 -0.00082 -0.00206 0.00071 -0.00026 -0.00150 0.00127 0.00045 0.00079 0.00062 0.00031 0.00066 0.00049 0.00063 0.00098 0.00081 -0.00125 0.00097 -0.00105 0.00117 0.00058 0.00036 0.00037 0.00015 0.00199 -0.00124 0.00221 -0.00102 2.83488 2.63191 2.36176 2.37575 2.38599 2.63276 2.66288 1.93426 2.65834 2.70326 1.93721 2.92633 2.88572 2.09166 2.09165 2.91708 2.09504 2.09494 2.08880 2.08881 2.08967 2.08973 2.08754 2.83332 2.60041 2.77077 2.06017 2.03355 2.15712 2.07732 2.04874 2.23201 2.01897 2.03220 1.94313 1.91420 1.91418 1.91042 1.91010 1.87036 1.95720 1.91150 1.91147 1.91111 1.91157 1.85835 1.87440 1.88179 1.88156 1.96472 1.96491 1.89291 1.93786 1.93834 1.94084 1.88051 1.88193 1.88181 2.05006 2.12155 2.11158 2.17444 1.92408 2.18466 2.09724 2.10571 2.08024 2.14588 2.16327 1.97403 2.10272 2.19604 1.98442 3.13443 1.01306 -1.02729 -0.00160 -3.14130 -3.14097 0.00039 0.00039 -3.14143 3.14092 -0.00040 -0.00045 3.14141 3.14138 -0.00049 -0.00005 3.14127 3.14063 0.00126 -0.00112 -3.14049 3.13561 1.01025 -1.02164 -1.03055 3.12727 1.09538 1.01901 -1.10635 -3.13825 3.13933 -1.07526 1.07091 1.02011 3.08870 -1.04831 -1.02487 1.04372 -3.09329 -1.04726 1.04477 3.14043 1.07833 -3.11283 -1.01716 3.11006 -1.08110 1.01457 -0.00313 3.14037 3.13870 -0.00099 0.00049 -3.14130 -3.14134 0.00005 -3.14043 -0.00120 0.00136 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000844 0.000123 0.004677 0.001798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.149645e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 9 12 12 14 15 11 14 25 14 15 27 8 9 16 17 10 18 19 20 21 22 23 24 12 13 15 26 1.4989 1.3933 1.25 1.2574 1.2632 1.3937 1.4087 1.0236 1.4072 1.4302 1.0252 1.5486 1.5273 1.1068 1.1068 1.5438 1.1087 1.1087 1.1055 1.1055 1.1059 1.1059 1.1047 1.4988 1.376 1.4657 1.0903 -DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 A44 A45 A46 9 11 11 14 14 14 15 8 8 8 9 9 16 7 7 7 10 10 18 1 1 1 7 7 20 8 8 8 22 22 23 5 5 12 1 1 2 11 11 15 3 3 5 4 4 6 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 14 25 25 15 27 27 9 16 17 16 17 17 10 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 12 13 13 2 11 11 15 26 26 5 6 6 6 13 13 116.5314 123.5773 118.9828 117.4399 127.8724 115.6184 116.5092 111.3293 109.6726 109.6698 109.4507 109.4231 107.2029 112.1669 109.5104 109.5076 109.5029 109.535 106.4536 107.4305 107.8724 107.8638 112.54 112.5697 108.36 111.021 111.0558 111.2108 107.7363 107.8355 107.8245 117.4047 121.5443 121.051 124.569 110.2257 125.2053 120.1838 120.624 119.1922 122.982 123.9043 113.1137 120.4645 125.827 113.7085 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D57 D58 D59 12 12 12 9 9 14 14 25 25 11 11 25 25 15 15 27 27 14 14 27 27 9 9 9 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 13 13 5 5 12 12 11 11 26 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 9 9 9 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 8 8 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 200.1072999999999 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315114 0.000000 4.663156 5.858168 0.000000 5.838730 5.043646 4.622963 0.000000 2.562077 3.567167 2.302173 4.021658 0.000000 4.773404 4.977288 2.308694 2.314515 2.341631 0.000000 2.394518 4.232143 6.284126 8.221551 4.630625 6.962752 0.000000 3.756161 5.172203 7.806163 9.580339 6.129202 8.447904 1.525989 0.000000 1.420971 2.736708 6.014892 7.102333 3.979796 6.184206 1.522093 2.522002 0.000000 4.912109 6.593522 8.396980 10.732236 7.032056 9.373197 2.517935 1.520250 3.872705 0.000000 2.303054 2.370099 3.551125 3.540795 1.368520 2.712909 4.680756 6.056555 3.624961 7.192568 0.000000 1.361338 1.220746 4.736341 4.771223 2.434644 4.177849 3.658110 4.872690 2.356482 6.153791 1.465486 0.000000 3.544402 2.789330 4.078933 2.359703 2.374548 2.422153 5.938908 7.250632 4.754441 8.456335 1.336148 2.412710 0.000000 3.944305 4.781969 1.231412 3.610050 1.387898 1.397936 5.904418 7.422594 5.357275 8.217141 2.422049 3.738430 2.847623 0.000000 4.725253 4.271082 3.600331 1.227646 2.794165 1.388561 7.082791 8.481177 6.046149 9.581077 2.427063 3.778105 1.483319 2.484559 0.000000 2.630298 4.634361 5.958446 8.236349 4.513686 6.825226 1.097176 2.166514 2.151966 2.769129 4.750676 3.921025 6.037208 5.694657 7.070360 0.000000 2.618730 4.628854 5.939593 8.222496 4.496791 6.808478 1.097275 2.166030 2.149526 2.742976 4.736874 3.911346 6.024319 5.676790 7.055584 1.750480 0.000000 4.049521 5.156601 8.269653 9.739492 6.487124 8.755241 2.160653 1.096189 2.745954 2.144760 6.279948 5.018015 7.400459 7.807934 8.686994 3.072241 2.529331 0.000000 4.072440 5.194497 8.280558 9.770670 6.506176 8.777820 2.160251 1.096175 2.771592 2.147279 6.307508 5.049140 7.432138 7.825071 8.715786 2.509668 3.071452 1.764858 0.000000 2.062964 2.709583 6.579939 7.299547 4.489859 6.576146 2.159273 2.765200 1.096464 4.165607 3.970554 2.634779 4.965865 5.856038 6.313933 3.062904 2.501738 2.534479 3.122822 0.000000 2.063920 2.710253 6.581304 7.300973 4.491131 6.577728 2.158944 2.774452 1.096436 4.190214 3.972130 2.635813 4.967561 5.857478 6.315628 2.497559 3.060710 3.097003 2.572468 1.786112 0.000000 5.060447 6.876377 8.195505 10.770766 6.990199 9.304604 2.781142 2.168634 4.183861 1.094690 7.266801 6.338007 8.551545 8.103894 9.600650 3.134705 2.553465 2.500281 3.065973 4.364322 4.739733 0.000000 5.078541 6.906094 8.204357 10.799045 7.006789 9.324944 2.779541 2.168377 4.201126 1.094732 7.290486 6.363110 8.579214 8.118963 9.626521 2.579832 3.091932 3.064058 2.504581 4.733139 4.413971 1.774740 0.000000 5.838909 7.325601 9.483311 11.677321 8.061463 10.402335 3.468554 2.159211 4.674665 1.094570 8.138810 7.014393 9.369159 9.274739 10.548982 3.770076 3.751655 2.472332 2.473728 4.839970 4.864303 1.771931 1.772135 0.000000 2.144968 3.796973 2.548834 5.037212 1.015910 3.271352 3.839254 5.362714 3.467138 6.145286 2.055390 2.577874 3.270608 2.076634 3.809862 3.657420 3.639466 5.796573 5.810032 4.083953 4.084908 6.070990 6.082249 7.199082 0.000000 3.991538 2.546248 5.162295 2.610758 3.375388 3.395164 6.332747 7.509615 4.989039 8.825071 2.138789 2.674714 1.083721 3.930900 2.203093 6.530070 6.519476 7.563300 7.599496 5.060642 5.062295 8.989445 9.020726 9.663362 4.187330 0.000000 5.754345 5.978474 2.525386 2.543842 3.258310 1.016021 7.886711 9.387468 7.171120 10.253957 3.728926 5.193778 3.345381 2.066376 2.059261 7.703499 7.686308 9.714052 9.735322 7.570948 7.572511 10.147807 10.167060 11.299692 4.111355 4.234754 0.000000 1.2956403 0.2426578 0.2054330 -14.06432 -10.06208 -10.06178 -10.02710 -9.99330 -9.97308 -9.93277 -9.91329 -9.90874 -9.89220 -1.07047 -1.01678 -0.98929 -0.98612 -0.92581 -0.87574 -0.76709 -0.75248 -0.70873 -0.66197 -0.62946 -0.60819 -0.56567 -0.55438 -0.54786 -0.53475 -0.50833 -0.48443 -0.45442 -0.44672 -0.43851 -0.43201 -0.41283 -0.40175 -0.39806 -0.38588 -0.37918 -0.37719 -0.37010 -0.34594 -0.34479 -0.33251 -0.31614 -0.31429 -0.30334 -0.29235 -0.27052 -0.26114 -0.25032 -0.23476 -0.22428 -0.12017 -0.04449 -0.01813 0.03300 0.06204 0.06602 0.06859 0.07654 0.08175 0.11076 0.11542 0.12702 0.13411 0.13525 0.13870 0.15202 0.15424 0.16631 0.17004 0.17682 0.18098 0.19035 0.19567 0.20875 0.22184 0.22267 0.22617 0.23138 0.24159 0.25605 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2.352758 2.339520 2.349720 0.000000 2.439479 4.280756 6.390798 8.440742 4.735195 7.076924 0.000000 3.834222 5.255897 7.932327 9.842366 6.261214 8.591929 1.548557 0.000000 1.498946 2.789586 6.167696 7.363882 4.118550 6.337777 1.527309 2.539925 0.000000 5.005451 6.697632 8.519251 10.994074 7.172590 9.521080 2.566202 1.543806 3.918376 0.000000 2.373088 2.443219 3.621210 3.645876 1.393716 2.735189 4.795846 6.205197 3.769646 7.353503 0.000000 1.393276 1.250049 4.814654 4.931745 2.472208 4.232309 3.736353 4.989601 2.460451 6.285404 1.498808 0.000000 3.663128 2.933440 4.150068 2.431354 2.417104 2.424751 6.102584 7.453595 4.949767 8.668344 1.375999 2.503464 0.000000 4.023361 4.895866 1.257427 3.667486 1.408722 1.407226 6.018701 7.562501 5.513041 8.359048 2.469546 3.803466 2.892691 0.000000 4.831298 4.396790 3.693279 1.263249 2.843136 1.430219 7.233344 8.665486 6.227571 9.774753 2.463635 3.851812 1.465665 2.548912 0.000000 2.659508 4.676255 6.045482 8.431473 4.600673 6.921136 1.106821 2.185654 2.164152 2.805836 4.849075 3.983518 6.181534 5.789786 7.204590 0.000000 2.660849 4.671096 6.054068 8.429353 4.605318 6.923637 1.106823 2.185619 2.163799 2.798398 4.848948 3.981284 6.179236 5.795285 7.203826 1.781782 0.000000 4.138406 5.248765 8.414903 10.023193 6.633778 8.917212 2.184993 1.108744 2.766027 2.180725 6.441776 5.146974 7.619226 7.965550 8.886785 3.099560 2.541193 0.000000 4.141918 5.262947 8.407589 10.030295 6.632456 8.917750 2.184905 1.108676 2.773361 2.181088 6.446687 5.155444 7.627036 7.962441 8.892064 2.535191 3.099502 1.776179 0.000000 2.118023 2.725927 6.722461 7.536058 4.607132 6.707111 2.202088 2.835426 1.105482 4.266923 4.084384 2.707375 5.130262 5.994285 6.464872 3.104981 2.537923 2.606395 3.168276 0.000000 2.117913 2.734391 6.717489 7.540056 4.604843 6.706805 2.202456 2.834313 1.105482 4.271434 4.086263 2.711653 5.134455 5.991497 6.467519 2.540165 3.105038 3.154610 2.613027 1.792781 0.000000 5.158518 6.989924 8.315271 11.030002 7.133059 9.453680 2.831534 2.197964 4.242512 1.105853 7.431916 6.474509 8.765740 8.245712 9.797809 3.172061 2.611035 2.544837 3.107246 4.479866 4.830564 0.000000 5.160315 7.000604 8.305223 11.035241 7.129967 9.452329 2.830396 2.198434 4.247062 1.105893 7.434995 6.480608 8.771554 8.240533 9.801255 2.617842 3.158180 3.107392 2.547341 4.830581 4.493883 1.786344 0.000000 5.950785 7.451275 9.618508 11.965362 8.218621 10.568251 3.529956 2.199476 4.733249 1.104681 8.319513 7.167864 9.604522 9.432584 10.762911 3.819346 3.814798 2.524852 2.523902 4.957533 4.960121 1.786493 1.786400 0.000000 2.199218 3.865667 2.569114 5.127828 1.023636 3.281889 3.939637 5.486935 3.598628 6.277924 2.091134 2.616025 3.329718 2.088384 3.866665 3.739652 3.747768 5.934533 5.929817 4.200251 4.195515 6.204951 6.198301 7.346671 0.000000 4.073828 2.658073 5.240196 2.737829 3.405621 3.425108 6.462603 7.683072 5.143182 9.010060 2.147215 2.726498 1.090284 3.982877 2.212624 6.642734 6.637991 7.752545 7.764295 5.183284 5.190190 9.177882 9.187266 9.874241 4.230004 0.000000 5.834857 6.102015 2.554664 2.534068 3.271877 1.025153 8.003486 9.532921 7.330343 10.400148 3.760333 5.257186 3.352711 2.068509 2.098884 7.801345 7.804407 9.878752 9.878226 7.709469 7.708749 10.293953 10.291420 11.463317 4.123399 4.275158 0.000000 1.2523073 0.2319576 0.1966864 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5650 LenP2D= 18651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.88D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.213779868330 -759.223351298591 -0.009571430261 -759.246269953416 -0.022918654825 -757.156035499751 2.090234453665 -759.512166122797 -2.356130623046 -759.502362043736 0.009804079061 -759.601748613072 -0.099386569335 -759.658719525228 -0.056970912157 -759.661157721427 -0.002438196198 -759.662121831889 -0.000964110462 -759.662182889828 -0.000061057939 -759.662194977933 -0.000012088105 -759.662020863018 0.000174114915 -759.662020710411 0.000000152608 -759.662021137712 -0.000000427302 -759.662021193991 -0.000000056279 -759.662021215312 -0.000000021320 -759.662021217046 -0.000000001734 -759.662021217165 -0.000000000120 -759.662021217178 -0.000000000013 -759.662021217157 0.000000000022 -759.662021217 21 7.573677807925e+02 -3.711812145633e+03 1.227011894683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24653680e+00 -2.61959427e-01 -6.59058464e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008799850 -0.018274571 -0.000185185 0.014546673 0.042836317 0.000044483 0.000170230 -0.040024667 -0.000115988 -0.052646213 0.017149216 0.000234922 0.002418598 -0.007541451 -0.000005383 -0.000063252 -0.006175271 0.000021230 -0.006423974 -0.000448923 0.000250142 -0.001551030 -0.000460210 0.000046524 0.037020223 0.003274731 -0.000296807 0.005429953 -0.000925349 -0.000161535 0.015565603 0.002400441 -0.000110753 -0.017587605 -0.024109703 0.000040986 -0.038824023 0.001574767 0.000201619 -0.002669439 0.012405459 0.000050951 0.044585790 0.018197311 -0.000195251 -0.000299366 -0.003037249 -0.006464352 -0.000247522 -0.003130655 0.006470200 0.000491100 0.005903341 0.005474634 0.000830541 0.005614925 -0.005559941 0.000403276 0.006202852 0.003751458 0.000213397 0.006365635 -0.003708793 -0.000417720 -0.004642159 0.005293164 -0.000110462 -0.004999488 -0.005099862 0.007230300 0.000098560 0.000055663 0.003595097 -0.005317231 -0.000025044 0.002217193 0.003162715 -0.000002288 -0.005077517 -0.006099344 -0.000004794 0.052646213 0.013343171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.678549499372 -759.678587043415 -0.000037544043 -759.678572078050 0.000014965366 -759.678590731231 -0.000018653181 -759.678591817705 -0.000001086474 -759.678591851752 -0.000000034048 -759.678591854877 -0.000000003125 -759.678591857182 -0.000000002305 -759.678591857326 -0.000000000144 -759.678591857325 0.000000000001 -759.678591857344 -0.000000000019 -759.678591857 11 7.562405073997e+02 -3.672637525546e+03 1.208198004334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 402653184 MDV= 286633740 LenX= 286633740 LenY= 286603023 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.842855 -18.795888 -18.764611 -18.760488 -14.080023 -14.065923 -10.068465 -10.064958 -10.034422 -10.010056 -9.981042 -9.945004 -9.920697 -9.916528 -9.898838 -1.043871 -1.001851 -0.969275 -0.967151 -0.915133 -0.863679 -0.760260 -0.748724 -0.699072 -0.660735 -0.624379 -0.603029 -0.561022 -0.551204 -0.545849 -0.529231 -0.497299 -0.470807 -0.446377 -0.446209 -0.433902 -0.423992 -0.411429 -0.403262 -0.393077 -0.385572 -0.375992 -0.371377 -0.371172 -0.344037 -0.342721 -0.329952 -0.320415 -0.315113 -0.304392 -0.290914 -0.269025 -0.257948 -0.251392 -0.236850 -0.227065 -0.131701 -0.051921 -0.032140 0.011781 0.053518 0.054806 0.061195 0.071629 0.076720 0.100674 0.107093 0.117576 0.119286 0.128631 0.128997 0.131761 0.147885 0.158750 0.161572 0.165448 0.168397 0.178846 0.187341 0.201380 0.212527 0.214846 0.217129 0.232397 0.233994 0.245682 0.248350 0.261859 0.270281 0.279102 0.287052 0.288066 0.299525 0.308398 0.311622 0.325374 0.327037 0.333009 0.338668 0.366575 0.370787 0.380409 0.386110 0.404048 0.429226 0.434475 0.449741 0.456518 0.461627 0.461842 0.468640 0.498496 0.517787 0.529767 0.544047 0.590357 0.607741 0.619256 0.678325 0.686055 0.697209 0.710412 0.749873 0.757145 0.766280 0.768925 0.773877 0.806015 0.820569 0.826408 0.834955 0.853402 0.878668 0.892098 0.909399 0.938156 0.949951 0.969424 0.984680 1.000790 1.003238 1.009674 1.051908 1.068037 1.082063 1.095560 1.108884 1.158333 1.163935 1.213236 1.247453 1.288388 1.343534 1.390646 1.440025 1.619048 1.631248 1.684725 1.734618 22.251510 22.373744 22.440934 22.461039 22.534182 22.556491 22.615383 22.639016 22.673733 31.420547 31.457287 41.481217 41.511488 41.517114 41.540485 29.115598 29.116916 29.117633 29.117402 22.043665 22.043916 15.956218 15.958966 15.957885 15.954691 15.958907 15.953042 15.957295 15.959073 15.957659 2.474641 2.279101 2.575143 2.801128 2.224094 2.196937 1.752380 1.535516 1.539315 1.602692 1.930702 1.661340 1.515729 1.754087 1.289462 1.611577 1.718936 1.128666 1.171352 1.787863 2.273238 1.241104 1.436576 1.726235 1.196799 2.061329 1.460493 1.560753 2.401214 1.235996 1.933258 1.609971 1.461297 1.202881 1.067830 2.182720 2.445066 2.167631 2.418195 1.862677 2.455465 2.018413 2.240786 2.336635 2.118989 1.530836 2.275812 1.286757 1.014011 1.395317 2.222012 1.233643 1.852396 1.637336 1.680934 1.358427 2.148873 1.158567 1.996426 0.840002 1.259279 1.413032 1.300721 1.581210 2.280018 1.188037 1.659555 1.572267 1.972908 1.053814 1.705117 1.519919 1.204546 1.223843 1.151881 1.501850 1.526841 1.873981 1.348955 1.718111 1.317455 1.773275 2.158459 2.713030 1.219726 1.903477 2.673514 1.454291 2.731048 2.544934 2.206089 2.502308 3.053503 1.572661 2.139154 2.586780 2.000470 3.220322 2.929718 2.093045 2.177219 2.180027 2.240939 2.849617 2.664698 2.504430 2.460892 2.588788 2.476384 2.650176 2.661975 2.620642 2.982832 2.930076 2.733285 2.991412 2.622256 2.717433 2.641041 2.985537 3.007611 2.944632 3.071454 2.852755 2.428198 2.858537 2.872337 2.901273 2.594703 2.649784 2.578841 2.637606 2.581764 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-0.75441 -0.08972 -0.14799 0.01374 0.00245 0.00179 0.00288 0.01567 0.01823 0.09573 0.51639 0.68174 0.84515 0.26892 -0.21701 0.07861 -0.03082 -0.12365 -0.08615 -0.03194 0.02249 0.03731 -0.01502 0.01173 0.00879 0.00243 0.00369 -0.03753 -0.02380 -0.04399 -0.00691 0.00787 0.00017 -0.00183 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85931 0.94651 0.90459 0.98787 1.17973 1.25284 0.19196 0.38424 0.47001 1.13256 0.85912 0.98021 0.85770 1.30676 1.05097 1.01066 0.43089 0.21074 0.36904 1.13253 0.85918 0.97624 0.84989 1.29993 1.01812 1.06008 0.43856 0.21127 0.38781 1.13255 0.85914 0.97809 0.85647 1.09013 1.26209 1.01441 0.25248 0.41142 0.37195 1.15911 0.83114 0.82618 0.73727 1.00520 0.97265 1.15723 0.19566 0.06840 0.45188 1.15921 0.83107 0.83431 0.72117 0.98623 0.98005 1.14616 0.17795 0.08808 0.46691 1.17427 0.81424 0.72570 0.61580 0.86207 0.87251 0.93490 0.06147 0.10991 0.20176 1.17430 0.81432 0.72387 0.61037 0.84377 0.88512 0.92360 0.06105 0.12550 0.18266 1.17446 0.81411 0.75098 0.62451 0.67008 0.91768 0.98153 0.00412 0.10244 0.21610 1.17425 0.81438 0.72487 0.68723 0.89953 0.88206 0.92107 0.18996 0.16523 0.22481 1.17439 0.81395 0.76816 0.36018 0.94588 0.82956 0.79901 -0.02753 -0.10449 0.21278 1.17456 0.81396 0.80328 0.19843 0.86439 0.85177 0.74887 0.08169 0.07272 0.16523 1.17430 0.81410 0.75159 0.55694 0.88420 0.96849 0.78763 -0.03355 0.19599 0.22692 1.17445 0.81440 0.79185 0.13583 0.84331 0.87409 0.78766 0.23004 0.05569 0.15569 1.17455 0.81412 0.79403 0.21782 0.91065 0.82790 0.75164 0.08524 0.07396 0.16896 0.51148 0.27591 0.51146 0.27620 0.51327 0.28684 0.51330 0.28633 0.51187 0.25210 0.51192 0.25214 0.51041 0.27596 0.51039 0.27596 0.51070 0.26596 0.47627 0.14337 0.50204 0.20572 0.48154 0.15071 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 27 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.309419 -0.208636 -0.233609 -0.228718 -0.404713 -0.391142 -0.372634 -0.344559 -0.256000 -0.683405 0.228111 0.225094 -0.326617 0.136978 0.181133 0.212611 0.212334 0.199884 0.200374 0.236027 0.235941 0.213632 0.213642 0.223337 0.380361 0.292244 0.367750 0.00000 2.43164937e+00 -1.61242401e-01 -1.40762525e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1806 -0.4098 -0.0036 6.1942 -90.4822 -105.7520 -86.6527 3.3796 0.0088 -0.0193 3.8134 -11.4563 7.6429 3.3796 0.0088 -0.0193 95.2983 30.5462 0.0121 9.5208 -36.4465 -0.1865 -12.7342 2.5091 0.1193 0.1257 -5977.7181 -1227.2897 -108.1216 330.5836 -1.9663 -76.3844 0.0937 -2.5495 -0.0068 -1196.0183 -970.8672 -182.1773 -0.1510 -1.1696 11.9167 0 -759.6785919 6.68E-9 2.706E-4 2.8351697,-8.5175025,5.6823328,2.5126238,0.0065733,-0.0143541 C01 [X(C9H12N2O4)] 2.4316494 -0.1612424 -0.0014076 @ -0.000658179 0.000174902 -0.000019352 -0.000101143 -0.000352756 0.000018223 0.000068334 0.000279069 0.000000885 0.000792130 -0.000298397 -0.000046772 0.000182500 0.000564670 -0.000004397 0.000365372 -0.000220066 -0.000031056 0.000023589 0.000136028 0.000005765 -0.000000190 0.000105014 0.000000769 0.000524372 0.000305125 0.000024191 -0.000103469 -0.000021363 -0.000008894 -0.000245326 -0.000722417 0.000019677 0.000676918 0.000303033 -0.000031622 0.000476903 0.000424463 -0.000039951 -0.000429771 -0.000376438 0.000007027 -0.001264669 0.000143538 0.000112121 -0.000022952 -0.000082296 0.000008161 -0.000021469 -0.000068935 0.000001323 0.000012148 -0.000050514 -0.000009536 0.000008891 -0.000040776 0.000009303 -0.000052536 -0.000090607 0.000022932 -0.000037700 -0.000115598 -0.000043569 0.000018294 0.000007440 -0.000004170 0.000016453 0.000013925 0.000005695 0.000013178 0.000001483 0.000007817 -0.000085116 -0.000072597 -0.000000329 -0.000098416 -0.000041152 -0.000004190 -0.000058145 0.000095224 -0.000000051 200.1072999999999 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073015 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19821.inp" -scrdir="/scratch/" chk=000073015-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073015 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001269 0.000271 0.050881 0.017881 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.021077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.5204210641 174 408 174 56 56 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 27 27 27 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 0 200.1072999999999 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340998 0.000000 4.744882 5.982812 0.000000 6.016875 5.276003 4.691605 0.000000 2.622918 3.645118 2.343970 4.104202 0.000000 4.848288 5.089255 2.352759 2.339520 2.349720 0.000000 2.439479 4.280756 6.390798 8.440742 4.735195 7.076924 0.000000 3.834222 5.255897 7.932327 9.842366 6.261214 8.591929 1.548556 0.000000 1.498946 2.789586 6.167696 7.363882 4.118550 6.337777 1.527309 2.539925 0.000000 5.005451 6.697631 8.519251 10.994073 7.172590 9.521080 2.566202 1.543805 3.918376 0.000000 2.373087 2.443219 3.621210 3.645876 1.393716 2.735190 4.795845 6.205196 3.769645 7.353502 0.000000 1.393276 1.250049 4.814654 4.931744 2.472208 4.232310 3.736353 4.989602 2.460451 6.285404 1.498808 0.000000 3.663127 2.933440 4.150068 2.431354 2.417104 2.424751 6.102583 7.453594 4.949766 8.668343 1.375999 2.503463 0.000000 4.023360 4.895866 1.257428 3.667486 1.408721 1.407226 6.018700 7.562500 5.513041 8.359047 2.469546 3.803465 2.892691 0.000000 4.831297 4.396790 3.693279 1.263249 2.843136 1.430219 7.233344 8.665485 6.227571 9.774753 2.463635 3.851811 1.465666 2.548911 0.000000 2.659508 4.676255 6.045482 8.431472 4.600673 6.921136 1.106820 2.185653 2.164152 2.805836 4.849075 3.983518 6.181534 5.789785 7.204589 0.000000 2.660849 4.671095 6.054068 8.429352 4.605318 6.923637 1.106823 2.185619 2.163799 2.798398 4.848948 3.981284 6.179235 5.795284 7.203825 1.781781 0.000000 4.138406 5.248765 8.414903 10.023192 6.633778 8.917212 2.184993 1.108744 2.766027 2.180725 6.441775 5.146974 7.619225 7.965549 8.886785 3.099560 2.541193 0.000000 4.141919 5.262947 8.407590 10.030295 6.632456 8.917750 2.184905 1.108677 2.773361 2.181088 6.446687 5.155444 7.627036 7.962441 8.892064 2.535191 3.099503 1.776179 0.000000 2.118024 2.725926 6.722462 7.536058 4.607133 6.707111 2.202088 2.835426 1.105481 4.266922 4.084384 2.707375 5.130262 5.994285 6.464873 3.104980 2.537923 2.606395 3.168276 0.000000 2.117913 2.734391 6.717489 7.540056 4.604844 6.706805 2.202455 2.834313 1.105482 4.271434 4.086262 2.711653 5.134454 5.991497 6.467519 2.540165 3.105038 3.154610 2.613027 1.792780 0.000000 5.158518 6.989923 8.315271 11.030002 7.133059 9.453680 2.831534 2.197963 4.242512 1.105853 7.431916 6.474509 8.765740 8.245711 9.797809 3.172061 2.611035 2.544837 3.107246 4.479866 4.830564 0.000000 5.160315 7.000604 8.305223 11.035241 7.129967 9.452329 2.830396 2.198433 4.247061 1.105893 7.434994 6.480608 8.771553 8.240532 9.801255 2.617841 3.158180 3.107392 2.547341 4.830581 4.493883 1.786344 0.000000 5.950786 7.451276 9.618509 11.965362 8.218622 10.568252 3.529957 2.199476 4.733250 1.104682 8.319513 7.167865 9.604522 9.432584 10.762911 3.819347 3.814799 2.524853 2.523903 4.957533 4.960122 1.786493 1.786400 0.000000 2.199219 3.865667 2.569114 5.127828 1.023636 3.281889 3.939637 5.486934 3.598628 6.277923 2.091134 2.616025 3.329718 2.088383 3.866665 3.739652 3.747768 5.934534 5.929818 4.200252 4.195516 6.204950 6.198300 7.346672 0.000000 4.073828 2.658073 5.240196 2.737828 3.405621 3.425108 6.462603 7.683072 5.143182 9.010060 2.147215 2.726498 1.090283 3.982876 2.212624 6.642734 6.637991 7.752545 7.764296 5.183284 5.190190 9.177882 9.187266 9.874242 4.230005 0.000000 5.834857 6.102016 2.554665 2.534068 3.271877 1.025153 8.003486 9.532920 7.330343 10.400148 3.760333 5.257186 3.352712 2.068510 2.098883 7.801345 7.804407 9.878752 9.878226 7.709469 7.708749 10.293952 10.291420 11.463317 4.123399 4.275157 0.000000 C9H12N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:10,8,7,9,13,11,15,12,14,5,6,4,2,3,1/CRV:5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:27OO1O1O1NNCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s8;s5;s1s2s11;s11;s3s5s6;s4s6s13;s7;s7;s8;s8;s9;s9;s10;s10;s10;s5;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2523071 0.2319576 0.1966864 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= 6555 NPrTT= 33762 LenC2= 5650 LenP2D= 18651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.88D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 166 166 166 166 166 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -759.226641297584 -759.218589340532 0.008051957052 -759.294977993276 -0.076388652744 -756.908602663453 2.386375329824 -759.508122589765 -2.599519926312 -759.534910206832 -0.026787617067 -759.585144706653 -0.050234499821 -759.670197675729 -0.085052969076 -759.676721410679 -0.006523734950 -759.678669496365 -0.001948085686 -759.678760336321 -0.000090839956 -759.678786846923 -0.000026510602 -759.678789992942 -0.000003146019 -759.678589244580 0.000200748361 -759.678589148179 0.000000096402 -759.678589400630 -0.000000252451 -759.678589475324 -0.000000074694 -759.678589504810 -0.000000029486 -759.678589509147 -0.000000004337 -759.678589509187 -0.000000000040 -759.678589509228 -0.000000000041 -759.678589509220 0.000000000008 -759.678589509 22 7.562405127750e+02 -3.672637528422e+03 1.208198005074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 4160749568 MDV= 4044729488 LenX= 4044729488 LenY= 4044698771 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595641. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 3.88D+02 1.42D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 2.05D+02 2.53D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 9.77D-01 1.15D-01. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 7.98D-04 3.32D-03. 56 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 3.18D-07 7.32D-05. 13 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.24D-11 6.21D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 3.40D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.103 -10.404 135.242 0.154 -0.087 69.107 313.485 -54.994 290.014 0.565 -0.417 108.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT796.600S Wed Jun 7 09:44:28 2017 -18.84285 -18.79589 -18.76461 -18.76049 -14.08002 -14.06592 -10.06846 -10.06496 -10.03442 -10.01006 -9.98104 -9.94500 -9.92070 -9.91653 -9.89884 -1.04387 -1.00185 -0.96927 -0.96715 -0.91513 -0.86368 -0.76026 -0.74872 -0.69907 -0.66073 -0.62438 -0.60303 -0.56102 -0.55120 -0.54585 -0.52923 -0.49730 -0.47081 -0.44638 -0.44621 -0.43390 -0.42399 -0.41143 -0.40326 -0.39308 -0.38557 -0.37599 -0.37138 -0.37117 -0.34404 -0.34272 -0.32995 -0.32042 -0.31511 -0.30439 -0.29091 -0.26902 -0.25795 -0.25139 -0.23685 -0.22707 -0.13170 -0.05192 -0.03214 0.01178 0.05352 0.05481 0.06120 0.07163 0.07672 0.10067 0.10709 0.11758 0.11929 0.12863 0.12900 0.13176 0.14788 0.15875 0.16157 0.16545 0.16840 0.17885 0.18734 0.20138 0.21253 0.21485 0.21713 0.23240 0.23399 0.24568 0.24835 0.26186 0.27028 0.27910 0.28705 0.28807 0.29952 0.30840 0.31162 0.32537 0.32704 0.33301 0.33867 0.36657 0.37079 0.38041 0.38611 0.40405 0.42923 0.43448 0.44974 0.45652 0.46163 0.46184 0.46864 0.49850 0.51779 0.52977 0.54405 0.59036 0.60774 0.61925 0.67833 0.68606 0.69721 0.71041 0.74987 0.75714 0.76628 0.76892 0.77388 0.80601 0.82057 0.82641 0.83495 0.85340 0.87867 0.89210 0.90940 0.93816 0.94995 0.96942 0.98468 1.00079 1.00324 1.00967 1.05191 1.06804 1.08206 1.09556 1.10888 1.15833 1.16393 1.21324 1.24745 1.28839 1.34353 1.39065 1.44003 1.61905 1.63125 1.68472 1.73462 22.25151 22.37374 22.44093 22.46104 22.53418 22.55649 22.61538 22.63902 22.67373 31.42055 31.45729 41.48122 41.51149 41.51711 41.54049 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 27 O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.309419 -0.208636 -0.233611 -0.228718 -0.404702 -0.391137 -0.372621 -0.344553 -0.256017 -0.683409 0.228106 0.225097 -0.326620 0.136978 0.181129 0.212609 0.212331 0.199884 0.200373 0.236029 0.235943 0.213632 0.213643 0.223337 0.380355 0.292245 0.367749 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 O O O O N N C C C C C C C C C -0.309419 -0.208636 -0.233611 -0.228718 -0.024346 -0.023387 0.052320 0.055705 0.215956 -0.032797 0.228106 0.225097 -0.034375 0.136978 0.181129 0.00000 -2.43259678e+00 1.46215445e-01 -3.56064481e-03 1.83102695e+02 -1.04041509e+01 1.35241700e+02 1.54439359e-01 -8.69498029e-02 6.91073490e+01 -33.2146 -6.8057 -5.4575 0.0005 0.0006 0.0011 10.9055 39.9990 47.1140 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 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|A|A|A -27.1667 39.4916 47.0997 64.4057 92.9617 115.5336 143.0791 162.6004 183.2623 197.5180 225.0392 229.8550 245.9427 336.9800 384.0726 412.5315 450.2317 499.3663 509.8600 552.2914 589.3230 668.3026 687.3642 736.8469 738.4068 740.3409 742.8909 778.4738 792.8748 860.5594 874.8211 907.7892 926.7569 929.4825 973.0882 989.1411 1039.1498 1071.1177 1080.3125 1124.6201 1147.5592 1196.0185 1205.5170 1212.6598 1270.9849 1271.5537 1288.0972 1291.6044 1341.5186 1345.8760 1367.5094 1372.7359 1388.8480 1461.5415 1467.8641 1471.4801 1476.8817 1479.5190 1489.3488 1602.1885 1639.2639 1654.5461 1678.1349 2971.7900 2978.2061 2992.6299 3006.8761 3016.2569 3048.8120 3073.6823 3081.4259 3083.7021 3216.2346 3527.3785 3540.8808 2.4544 2.7155 5.0209 5.3418 2.2305 4.5793 4.5563 7.3061 5.2104 3.8448 5.3070 1.1697 5.6356 10.5518 7.0329 3.3488 6.6035 7.5714 7.6234 10.1436 5.1084 2.3963 1.9617 1.8413 1.0861 9.7074 3.3552 2.0249 1.1403 6.3618 1.5345 1.9451 5.5930 1.1693 3.3521 6.3918 3.3102 2.7273 2.2637 2.6649 1.4911 8.3411 2.6549 1.3351 1.2776 1.1848 1.0765 1.7644 1.9413 1.7762 1.6939 1.6168 1.2144 3.7320 1.0818 1.0689 1.0424 1.0634 1.0909 7.9243 11.6817 7.3255 5.9658 1.0591 1.0362 1.0596 1.0565 1.1007 1.1039 1.1027 1.0995 1.1071 1.0943 1.0771 1.0779 0.0011 0.0025 0.0066 0.0131 0.0114 0.0360 0.0550 0.1138 0.1031 0.0884 0.1583 0.0364 0.2008 0.7060 0.6112 0.3358 0.7887 1.1124 1.1676 1.8230 1.0453 0.6306 0.5461 0.5890 0.3489 3.1349 1.0910 0.7230 0.4223 2.7758 0.6919 0.9444 2.8303 0.5952 1.8701 3.6846 2.1060 1.8436 1.5566 1.9858 1.1570 7.0299 2.2732 1.1568 1.2160 1.1287 1.0524 1.7342 2.0585 1.8956 1.8664 1.7950 1.3801 4.6969 1.3733 1.3636 1.3397 1.3715 1.4258 11.9851 18.4949 11.8153 9.8986 5.5108 5.4153 5.5910 5.6279 5.9002 6.0456 6.1377 6.1509 6.2028 6.6691 7.8960 7.9628 0.4825 0.0026 0.1078 0.6414 0.1888 0.5820 0.5626 7.6207 0.8580 2.2319 4.5387 0.3590 6.9912 0.7862 35.7279 5.9597 0.7688 6.0612 12.2412 5.6766 3.1117 2.4712 28.8682 46.6305 7.0321 7.3308 1.4503 175.6657 0.5213 9.0073 41.7600 5.1240 14.5688 0.6154 34.1600 116.1907 31.6219 101.7281 1.4127 3.4275 2.5609 169.6115 322.2952 0.0991 0.9448 0.2091 0.2347 137.9704 44.6458 24.0441 10.4022 11.2125 8.5860 111.6966 0.5603 0.9366 14.0606 4.2551 18.7192 110.9090 204.5975 263.1900 620.4658 24.8994 28.9122 19.8388 28.2584 6.1692 3.9025 19.4109 44.9549 92.2785 8.0572 69.9501 137.6233 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.01 -0.21 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 -0.07 -0.02 -0.18 -0.19 0.02 0.17 -0.19 0.01 0.21 0.22 -0.01 -0.21 0.22 -0.01 0.15 0.26 0.01 -0.16 0.25 0.02 0.23 -0.36 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