Gaussian 09 GINC-KIMIK2076 CBGUSER 000058044 EM64L-G09RevD.01 23-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 204.09929999999991 0 1 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10688.inp" -scrdir="/scratch/" chk=000058044.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 000058044 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 10 11 11 11 12 14 14 14 15 15 15 13 14 13 8 8 9 10 11 9 13 20 9 12 10 12 16 17 18 19 15 21 22 23 24 25 1.3703 1.4325 1.2246 1.2643 1.2644 1.3557 1.3665 1.4468 1.3955 1.3808 1.0127 1.3014 1.3725 1.3991 1.375 1.0934 1.0934 1.0883 1.081 1.5139 1.0956 1.0956 1.0936 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 9 9 13 9 3 3 4 5 5 6 5 5 8 5 5 5 16 16 17 7 7 10 1 1 2 1 1 1 15 15 21 14 14 14 23 23 24 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 10 11 11 13 20 20 12 4 10 10 6 7 7 8 12 12 16 17 18 17 18 18 10 19 19 2 6 6 15 21 22 21 22 22 23 24 25 24 25 25 116.0869 106.6398 127.1023 126.258 126.5059 118.1528 115.3413 103.9607 120.8678 119.5762 119.5561 120.7283 113.3922 125.8795 123.7814 104.8345 131.3841 108.7031 108.701 112.3285 111.8707 107.6287 107.6489 111.1729 120.8986 127.9285 123.2925 108.4746 128.2329 109.0085 109.4387 109.4413 109.7479 109.738 109.4516 110.9584 110.5998 110.5996 108.8503 108.8485 106.8706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 10 10 11 11 9 9 11 11 9 9 9 10 10 10 13 13 20 20 9 9 20 20 12 12 9 9 3 3 4 4 5 5 8 8 1 1 1 21 21 21 22 22 22 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 9 9 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 2 6 15 21 22 6 7 6 7 8 12 8 12 16 17 18 16 17 18 5 7 5 7 1 2 1 2 5 6 10 19 5 12 5 12 7 19 7 19 23 24 25 23 24 25 23 24 25 0.0041 -179.9947 179.9936 -59.97 59.9678 -179.9505 -0.021 0.0609 179.9904 179.9816 -0.0072 -0.0297 179.9816 119.0716 -118.9365 0.0794 -60.9149 61.077 -179.9071 179.9573 0.0371 -0.0379 -179.9581 179.9934 -0.0054 -0.0113 179.99 0.0391 179.9643 -0.0433 179.9882 -179.9854 0.0001 -0.0212 179.9644 0.0316 179.9972 -179.956 0.0097 179.9987 -59.0981 59.0979 60.1534 -178.9433 -60.7474 -60.1589 60.7443 178.9403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5333 LenP2D= 17852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.12D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01073 0.01262 0.01677 0.01704 0.01750 0.01844 0.01946 0.01990 0.02057 0.02085 0.02166 0.02238 0.02314 0.02534 0.04930 0.05487 0.05602 0.05840 0.07428 0.07573 0.10053 0.10857 0.13555 0.15240 0.15885 0.16000 0.16002 0.16002 0.16028 0.16214 0.16409 0.20058 0.22001 0.22058 0.24455 0.24707 0.25000 0.25000 0.25000 0.25017 0.25765 0.27000 0.30417 0.32221 0.33984 0.34173 0.34246 0.34313 0.34377 0.34427 0.34429 0.35157 0.35943 0.38412 0.39406 0.40949 0.45510 0.46113 0.46690 0.48444 0.50263 0.50475 0.52256 0.56597 0.62253 0.75427 0.77948 0.93243 RFO step: Lambda=-1.35323889D-06. 1 2 0.00044221 0.00000028 0.00000266 0.00000266 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 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 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 2.66081 2.82219 2.34617 2.45010 2.46882 2.63839 2.68123 2.79007 2.62367 2.66330 1.92965 2.57321 2.60992 2.68960 2.65140 2.07877 2.07881 2.08234 2.05299 2.88115 2.08779 2.08779 2.08794 2.08472 2.08472 2.00895 1.82933 2.23237 2.22148 2.21687 2.08063 1.98568 1.83644 2.16191 2.04709 2.07419 2.11644 1.96751 2.19923 2.18050 1.86246 2.24023 1.92855 1.92869 1.91619 1.88599 1.90183 1.90199 1.92904 2.13201 2.22213 2.19459 1.83964 2.24896 1.86353 1.88961 1.88962 1.96410 1.96410 1.89016 1.91228 1.93782 1.93781 1.88956 1.88956 1.89550 0.00000 -3.14155 -3.14154 -1.02273 1.02283 -3.14140 0.00008 0.00039 -3.14132 3.14134 -0.00012 -0.00044 3.14128 2.09990 -2.09677 0.00171 -1.04146 1.04505 -3.13965 -3.14086 0.00087 0.00090 -3.14056 -3.14141 0.00023 0.00003 -3.14152 -0.00001 3.14147 -0.00008 -3.14153 3.14072 -0.00103 0.00034 -3.14141 0.00013 3.14157 -3.14133 0.00012 3.14158 -1.05531 1.05529 1.07072 -3.12618 -1.01557 -1.07073 1.01556 3.12617 0.00008 0.00032 0.00025 0.00019 0.00028 0.00005 0.00009 0.00000 0.00003 0.00019 0.00006 0.00026 0.00004 0.00013 0.00038 0.00004 0.00004 0.00015 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00009 0.00009 -0.00011 0.00006 0.00005 -0.00010 0.00003 -0.00004 0.00002 -0.00010 0.00004 0.00006 -0.00010 0.00003 0.00007 -0.00009 -0.00002 -0.00011 0.00013 0.00001 0.00001 -0.00011 -0.00001 0.00005 0.00005 0.00009 -0.00004 -0.00005 0.00005 -0.00013 0.00008 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00001 -0.00005 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 -0.00003 -0.00004 -0.00003 0.00046 0.00087 -0.00007 0.00026 0.00041 0.00022 0.00019 0.00002 -0.00047 0.00031 0.00006 0.00054 -0.00004 0.00001 -0.00016 0.00002 0.00002 0.00004 0.00005 -0.00016 0.00002 0.00002 0.00014 -0.00007 -0.00007 -0.00066 -0.00006 0.00004 0.00002 0.00008 0.00031 -0.00039 -0.00010 -0.00017 0.00005 0.00007 -0.00008 -0.00009 0.00017 -0.00004 0.00008 -0.00004 -0.00015 -0.00014 -0.00016 -0.00044 0.00046 0.00045 0.00017 0.00010 -0.00027 0.00003 -0.00008 0.00005 -0.00021 -0.00031 -0.00031 0.00041 0.00041 -0.00006 -0.00007 -0.00011 -0.00011 -0.00011 -0.00011 0.00052 0.00000 -0.00001 -0.00001 0.00020 -0.00021 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00002 0.00035 -0.00038 -0.00002 0.00037 -0.00036 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00056 0.00053 -0.00050 -0.00053 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00025 0.00025 0.00028 0.00002 0.00053 -0.00028 -0.00053 -0.00002 -0.00002 0.00082 0.00018 0.00003 0.00016 -0.00025 0.00004 0.00006 0.00033 0.00020 0.00007 0.00016 0.00000 -0.00003 0.00079 0.00008 0.00008 0.00027 -0.00005 0.00005 0.00001 0.00001 0.00000 0.00025 0.00024 -0.00018 0.00028 -0.00002 -0.00025 0.00005 -0.00030 0.00025 -0.00030 0.00018 0.00020 -0.00037 0.00032 0.00023 -0.00055 0.00003 -0.00049 0.00046 0.00019 0.00020 -0.00047 0.00020 -0.00007 -0.00004 0.00029 -0.00019 -0.00010 0.00022 -0.00050 0.00028 -0.00055 -0.00032 -0.00032 0.00029 0.00029 0.00053 -0.00015 0.00025 0.00025 0.00004 0.00004 -0.00044 0.00005 -0.00001 0.00006 -0.00008 0.00021 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00017 0.00033 0.00010 -0.00016 0.00034 0.00011 0.00023 0.00024 0.00026 0.00028 0.00012 0.00007 0.00009 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00007 0.00006 -0.00009 -0.00010 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00011 -0.00011 0.00057 0.00069 0.00046 -0.00057 -0.00046 -0.00068 0.00044 0.00170 0.00011 0.00029 0.00057 -0.00002 0.00023 0.00008 -0.00013 0.00051 0.00012 0.00070 -0.00004 -0.00003 0.00063 0.00011 0.00011 0.00031 0.00000 -0.00011 0.00003 0.00003 0.00014 0.00017 0.00017 -0.00084 0.00021 0.00002 -0.00024 0.00013 0.00000 -0.00013 -0.00040 0.00002 0.00026 -0.00028 0.00024 0.00014 -0.00038 -0.00001 -0.00041 0.00043 0.00004 0.00006 -0.00063 -0.00023 0.00039 0.00040 0.00046 -0.00009 -0.00037 0.00025 -0.00058 0.00033 -0.00076 -0.00063 -0.00063 0.00070 0.00071 0.00047 -0.00021 0.00014 0.00013 -0.00007 -0.00007 0.00008 0.00005 -0.00002 0.00006 0.00012 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00018 -0.00005 0.00008 0.00021 -0.00002 0.00011 0.00023 0.00022 0.00026 0.00025 0.00012 0.00006 0.00009 0.00003 -0.00003 -0.00003 0.00006 0.00000 0.00063 0.00059 -0.00058 -0.00062 -0.00006 0.00000 -0.00002 0.00003 0.00000 -0.00014 0.00014 0.00085 0.00071 0.00099 -0.00085 -0.00099 -0.00070 2.66125 2.82388 2.34628 2.45039 2.46939 2.63837 2.68146 2.79015 2.62354 2.66382 1.92978 2.57391 2.60987 2.68957 2.65203 2.07888 2.07892 2.08265 2.05299 2.88104 2.08782 2.08782 2.08808 2.08489 2.08489 2.00812 1.82954 2.23240 2.22125 2.21700 2.08064 1.98555 1.83604 2.16193 2.04735 2.07391 2.11668 1.96766 2.19885 2.18048 1.86204 2.24066 1.92860 1.92874 1.91556 1.88576 1.90222 1.90240 1.92950 2.13192 2.22176 2.19484 1.83906 2.24929 1.86277 1.88898 1.88899 1.96481 1.96481 1.89063 1.91207 1.93796 1.93795 1.88949 1.88949 1.89558 0.00004 -3.14157 -3.14148 -1.02261 1.02282 -3.14140 0.00008 0.00040 -3.14130 3.14134 -0.00009 -0.00046 3.14129 2.10008 -2.09682 0.00179 -1.04125 1.04503 -3.13954 -3.14063 0.00109 0.00116 -3.14031 -3.14128 0.00029 0.00012 -3.14149 -0.00004 3.14144 -0.00002 -3.14153 3.14135 -0.00044 -0.00024 3.14115 0.00007 3.14157 -3.14135 0.00015 3.14158 -1.05545 1.05544 1.07157 -3.12547 -1.01458 -1.07158 1.01457 3.12546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000084 0.001240 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.307322e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 10 11 11 11 12 14 14 14 15 15 15 13 14 13 8 8 9 10 11 9 13 20 9 12 10 12 16 17 18 19 15 21 22 23 24 25 1.408 1.4934 1.2415 1.2965 1.3064 1.3962 1.4188 1.4764 1.3884 1.4094 1.0211 1.3617 1.3811 1.4233 1.4031 1.1 1.1001 1.1019 1.0864 1.5246 1.1048 1.1048 1.1049 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 13 9 9 10 9 9 13 9 3 3 4 5 5 6 5 5 8 5 5 5 16 16 17 7 7 10 1 1 2 1 1 1 15 15 21 14 14 14 23 23 24 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 10 11 11 13 20 20 12 4 10 10 6 7 7 8 12 12 16 17 18 17 18 18 10 19 19 2 6 6 15 21 22 21 22 22 23 24 25 24 25 25 115.1046 104.8127 127.9056 127.2816 127.0171 119.2116 113.7714 105.2202 123.8682 117.2894 118.8423 121.2632 112.7303 126.0065 124.9332 106.7109 128.3559 110.4979 110.5055 109.7897 108.0593 108.9667 108.9762 110.5258 122.1553 127.3189 125.7406 105.4033 128.856 106.7724 108.2668 108.2671 112.5347 112.5349 108.2984 109.5659 111.029 111.0286 108.2638 108.2639 108.6041 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 14 14 13 13 13 10 10 11 11 9 9 11 11 9 9 9 10 10 10 13 13 20 20 9 9 20 20 12 12 9 9 3 3 4 4 5 5 8 8 1 1 1 21 21 21 22 22 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 13 13 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 13 13 13 13 9 9 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 2 6 15 21 22 6 7 6 7 8 12 8 12 16 17 18 16 17 18 5 7 5 7 1 2 1 2 5 6 10 19 5 12 5 12 7 19 7 19 23 24 25 23 24 25 23 24 -0.0002 -179.9976 -179.9971 -58.5981 58.6036 -179.9888 0.0047 0.0221 -179.9844 179.9856 -0.007 -0.0253 179.9822 120.3154 -120.1361 0.098 -59.6713 59.8772 -179.8888 -179.9578 0.0496 0.0517 -179.9409 -179.9893 0.0135 0.0017 -179.9956 -0.0003 179.9928 -0.0044 -179.9965 179.9501 -0.059 0.0195 180.0105 0.0073 179.9989 -179.985 0.0067 179.9994 -60.4649 60.4639 61.3477 -179.1167 -58.1879 -61.3483 58.1873 -DE/DX = 0.0|-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 = 0.0001|-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 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 0 204.09929999999991 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 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 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 1.13225 0.85945 0.94215 0.86583 0.99119 1.19261 1.28778 0.14892 0.38813 0.47384 1.13250 0.85917 0.97809 0.83909 1.30124 1.05314 1.04163 0.40539 0.20558 0.37526 1.13270 0.85886 0.98750 0.92546 1.08390 1.16773 1.05823 0.29124 0.32770 0.36689 1.13266 0.85891 0.98199 0.92630 1.35631 0.90212 1.06808 0.43551 0.17429 0.38712 1.15906 0.83105 0.83045 0.66112 0.98350 1.00071 1.15898 0.09047 0.08381 0.40060 1.15901 0.83126 0.82225 0.69537 0.96054 1.00444 1.20216 0.12283 0.14457 0.47457 1.15973 0.83028 0.89239 0.73217 1.00277 1.05688 0.89009 0.01638 0.12831 0.28108 1.15950 0.83058 0.89542 0.56842 1.00613 0.97011 0.99994 0.16822 0.05112 0.30489 1.17420 0.81437 0.77996 0.12202 0.83892 0.89430 0.88051 -0.03873 0.11509 0.16883 1.17410 0.81422 0.76245 0.17245 0.79398 0.90774 0.95687 -0.08043 -0.04923 0.21913 1.17418 0.81434 0.73866 0.69562 0.97525 0.75284 0.99330 0.16796 0.06968 0.24007 1.17432 0.81411 0.76803 0.50743 0.86437 0.96689 0.79237 0.10446 0.17331 0.19915 1.17438 0.81432 0.79857 0.10268 0.84306 0.86709 0.80683 0.09885 0.08951 0.14810 1.17434 0.81426 0.75005 0.57389 0.70765 0.91801 0.99085 0.00625 0.08713 0.20141 1.17418 0.81433 0.72681 0.67264 0.90377 0.89561 0.93890 0.16958 0.16033 0.22553 0.50961 0.21466 0.50962 0.21468 0.52172 0.28070 0.51107 0.19523 0.49226 0.17683 0.51740 0.25143 0.51740 0.25144 0.51106 0.26737 0.51273 0.25906 0.51269 0.25914 -5.2886 -4.5519 -0.0042 6.9778 -99.0755 -90.3981 -84.5977 7.7407 -0.0169 0.0060 -7.7184 0.9590 6.7594 7.7407 -0.0169 0.0060 -216.5385 -3.8968 0.0103 22.5783 13.0072 -0.0572 12.8871 2.5079 -0.0136 0.0142 -5361.1348 -704.2540 -95.9493 23.8553 -0.3428 31.9490 0.0145 0.0545 -0.0133 -1054.2477 -852.4522 -131.0615 0.0425 -0.0090 -16.9919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359288 0.000000 8.119363 7.210215 0.000000 7.436703 7.222054 2.296893 0.000000 4.634397 4.413283 3.656658 2.866025 0.000000 2.241218 2.392323 5.882986 5.277305 2.426707 0.000000 4.374523 2.997372 4.229892 4.613813 2.296231 2.450434 0.000000 7.120468 6.511820 1.296538 1.306442 2.520226 4.883808 3.671725 0.000000 3.597459 3.027462 4.529559 4.202345 1.396175 1.388388 1.361686 3.611853 0.000000 5.802287 5.088651 2.323538 2.350845 1.418846 3.562791 2.287995 1.423274 2.230546 0.000000 4.913362 5.346737 4.416874 2.803913 1.476441 3.023857 3.723720 3.128182 2.581092 2.594385 0.000000 5.637657 4.376823 2.888844 3.686330 2.264186 3.533405 1.381109 2.544141 2.179242 1.403058 3.704476 0.000000 1.408042 1.241539 6.998296 6.627256 3.761239 1.409360 3.037494 6.115627 2.504004 4.728260 4.429042 4.359015 0.000000 1.493438 2.788252 9.433417 8.890124 6.056407 3.631410 5.459343 8.501567 4.911694 7.141782 6.405282 6.801652 2.448934 0.000000 2.422604 4.277206 10.530793 9.719256 6.990150 4.647905 6.758733 9.500105 6.017392 8.209397 7.051387 8.050099 3.726141 1.524640 0.000000 5.606608 6.052096 4.398587 2.589247 2.127775 3.777329 4.319890 3.142628 3.288816 2.926726 1.100039 4.133074 5.153498 7.084815 7.680144 0.000000 5.604067 6.050981 4.401399 2.592243 2.127886 3.775409 4.319674 3.144972 3.287986 2.928089 1.100060 4.133882 5.151730 7.082423 7.677212 1.780587 0.000000 4.120060 4.990444 5.466244 3.899878 2.120327 2.599216 4.032045 4.191632 2.708053 3.468297 1.101929 4.356518 3.913293 5.605777 6.102346 1.792286 1.792408 0.000000 6.537963 5.006750 2.804176 4.233518 3.322734 4.527697 2.164445 2.955661 3.218200 2.235400 4.728047 1.086395 5.197489 7.600576 8.921750 5.081477 5.082561 5.430899 0.000000 2.235339 3.220912 6.273079 5.287039 2.628734 1.021127 3.345519 5.144942 2.086652 3.973323 2.679921 4.252774 2.046751 3.728578 4.432247 3.418340 3.415455 1.931784 5.303988 0.000000 2.117854 2.728514 9.567305 9.177907 6.338471 3.960273 5.510149 8.705360 5.126441 7.324980 6.812434 6.864846 2.696665 1.104813 2.199146 7.601024 7.386133 6.087303 7.588556 4.201647 0.000000 2.117858 2.728591 9.567265 9.177597 6.338264 3.960275 5.510648 8.705338 5.126525 7.325013 6.811765 6.865213 2.696712 1.104813 2.199147 7.387741 7.598432 6.085877 7.589108 4.201606 1.791000 0.000000 3.393276 4.917057 11.505930 10.779497 8.016696 5.634252 7.610551 10.512425 6.977402 9.192924 8.137861 8.939653 4.580971 2.161850 1.104890 8.766717 8.763898 7.201457 9.758515 5.497985 2.545551 2.545557 0.000000 2.680054 4.700377 10.554218 9.611829 6.974607 4.746581 6.957511 9.479406 6.114353 8.242261 6.902779 8.193713 4.011708 2.179140 1.103184 7.394963 7.604526 5.915137 9.106163 4.398413 3.113984 2.547112 1.789352 0.000000 2.680040 4.700324 10.554241 9.612112 6.974782 4.746566 6.957103 9.479412 6.114270 8.242219 6.903427 8.193393 4.011666 2.179135 1.103184 7.608124 7.392293 5.916591 9.105691 4.398439 2.547109 3.113982 1.789354 1.791802 0.000000 1.8503470 0.2341878 0.2087075 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= 162 162 162 163 163 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5302 LenP2D= 17669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.45D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.127787639053 -791.151609957007 -0.023822317954 -788.755260504951 2.396349452056 -791.286874878346 -2.531614373395 -791.532194110984 -0.245319232638 -791.499428195598 0.032765915386 -791.524278161630 -0.024849966032 -791.583412553800 -0.059134392171 -791.584337718138 -0.000925164338 -791.584622088621 -0.000284370483 -791.584630048719 -0.000007960098 -791.584637443693 -0.000007394974 -791.584618631871 0.000018811822 -791.584639216294 -0.000020584423 -791.584640151706 -0.000000935411 -791.584640305898 -0.000000154192 -791.584640346694 -0.000000040795 -791.584640350760 -0.000000004067 -791.584640351144 -0.000000000384 -791.584640351213 -0.000000000069 -791.584640351216 -0.000000000003 -791.584640351 21 7.895195962165e+02 -3.847904800134e+03 1.269118970967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08071030e+00 -1.79084064e+00 -1.65497553e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009430740 -0.035282782 -0.000011290 -0.000338084 0.034932206 0.000006279 0.021615720 0.037214597 -0.000018100 0.001525986 -0.050568098 -0.000002039 -0.012324101 -0.040720698 -0.000057173 0.015769165 -0.008347397 -0.000032883 0.011017006 0.051939158 -0.000080638 0.002100971 0.010884597 0.000049340 -0.048741820 -0.035368871 0.000109901 0.011014970 0.009407499 -0.000047251 0.002844237 -0.010986794 -0.000000534 0.010790807 0.041200562 0.000075558 0.001552572 0.002628794 -0.000011457 -0.026287718 0.008607221 0.000007974 0.005165307 -0.009179332 0.000062904 0.004719114 -0.007136233 0.000794604 0.004713913 -0.007149450 -0.000780764 -0.010095299 -0.000205492 -0.000010914 0.003467071 0.002682065 0.000002382 -0.002443576 -0.006509856 -0.000000557 0.000888799 0.007233600 0.003156496 0.000899214 0.007244186 -0.003155546 -0.005189458 0.003340061 0.000002486 -0.001044625 -0.002948953 -0.006037627 -0.001050910 -0.002910587 0.005978850 0.051939158 0.016030858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.605482100224 -791.605608599383 -0.000126499159 -791.605555061061 0.000053538322 -791.605622750002 -0.000067688941 -791.605628656531 -0.000005906529 -791.605629616539 -0.000000960008 -791.605629799591 -0.000000183052 -791.605629808085 -0.000000008494 -791.605629808596 -0.000000000511 -791.605629808686 -0.000000000090 -791.605629808680 0.000000000006 -791.605629808696 -0.000000000016 -791.605629809 12 7.882878727436e+02 -3.807532271840e+03 1.249896325532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -18.822684 -18.794247 -18.794067 -18.774843 -14.214639 -14.106561 -14.085427 -14.021360 -10.075944 -10.042849 -10.004706 -9.974367 -9.972892 -9.960902 -9.909854 -1.104714 -1.034822 -0.991460 -0.953825 -0.946819 -0.899928 -0.858924 -0.768168 -0.722808 -0.696528 -0.668949 -0.625872 -0.583598 -0.560709 -0.541787 -0.532208 -0.501506 -0.483816 -0.483328 -0.458360 -0.453293 -0.445623 -0.432648 -0.421550 -0.415535 -0.406625 -0.398983 -0.386252 -0.378067 -0.364784 -0.340168 -0.328116 -0.307542 -0.278386 -0.271875 -0.265092 -0.262250 -0.254935 -0.239984 -0.231715 -0.222926 -0.133313 -0.056452 -0.012763 0.010019 0.010160 0.033528 0.047173 0.059737 0.074529 0.078715 0.093837 0.103360 0.117028 0.127175 0.132713 0.136358 0.149438 0.149484 0.153278 0.168620 0.175996 0.176780 0.186717 0.194536 0.205856 0.229123 0.231442 0.245691 0.252245 0.256676 0.257446 0.267288 0.271362 0.272353 0.282399 0.303360 0.308185 0.308502 0.313568 0.345030 0.352243 0.366963 0.384569 0.385113 0.404060 0.425015 0.429428 0.456372 0.486286 0.503022 0.508540 0.522929 0.529778 0.539682 0.568604 0.576790 0.596282 0.601775 0.617524 0.639406 0.684762 0.688751 0.714048 0.717180 0.719891 0.743832 0.772717 0.781309 0.808018 0.817376 0.831174 0.835382 0.854029 0.868808 0.885863 0.897761 0.924515 0.940080 0.968230 1.003973 1.028273 1.049564 1.050058 1.054859 1.065872 1.075713 1.118301 1.204194 1.218192 1.248185 1.260194 1.330228 1.361033 1.416737 1.483245 1.561509 1.635722 1.686152 1.739915 22.309957 22.389138 22.409151 22.477336 22.509272 22.600264 22.602885 31.333183 31.422423 31.449357 31.516700 41.456609 41.488107 41.509880 41.553584 29.116264 29.117111 29.117136 29.116902 22.047183 22.045734 22.044469 22.046515 15.959025 15.957321 15.954802 15.957213 15.959935 15.954204 15.956510 2.460395 2.391449 1.862752 2.794106 2.789683 2.079834 2.026617 2.043056 1.626785 1.661492 1.977967 1.738005 1.655924 1.743473 1.858653 1.527284 1.970377 2.318597 1.374770 1.330011 1.970815 1.340863 2.173553 1.617429 1.184366 2.082758 1.446231 1.289698 1.743847 1.247076 1.217078 1.919966 1.690317 1.662389 2.220623 2.190485 2.454767 2.412360 2.444278 2.400550 1.852936 2.513545 2.316569 2.117548 2.214690 1.626210 2.355758 1.809191 2.653801 1.365355 2.212504 1.180964 2.241169 2.002762 1.554681 0.837201 2.025940 1.150639 1.123521 2.014283 2.313725 1.179680 1.331061 1.526672 1.905134 2.211153 2.184663 0.984312 1.716171 2.209337 1.408068 1.546460 2.167957 1.928647 1.285427 1.768954 1.224908 1.505835 1.894048 1.950811 2.088805 1.443739 2.469491 1.733168 1.370864 2.318787 3.206447 2.629347 2.891224 3.139005 3.040138 2.107605 2.988680 2.384668 2.156550 2.298897 2.211426 2.122832 2.300701 2.180324 2.438629 2.597590 2.308450 2.590535 2.595526 2.534332 2.303324 2.405581 2.717534 2.724109 2.746598 2.889984 2.538942 2.937519 2.774382 2.681524 2.814729 2.869028 2.929435 2.787556 2.699464 2.706139 2.716983 2.464538 2.529864 2.645239 2.563651 2.768249 2.756004 2.767477 3.124826 3.139547 3.830615 3.640086 3.920453 4.163917 4.901695 5.068867 5.297720 5.353285 57.397716 57.399668 57.400251 57.404065 57.392857 57.394293 57.382914 80.066991 80.073430 80.071978 80.070548 105.851641 105.848532 105.844418 105.838913 7.882878727436D+02 PT1049.600S 2017-05-23T03:47:18.000+02:00 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.282147 -0.191098 -0.200216 -0.223294 -0.199745 -0.416997 0.009922 0.045671 0.250530 0.328730 -0.621897 -0.364441 0.256608 -0.223834 -0.681698 0.275728 0.275698 0.197575 0.293701 0.330911 0.231169 0.231160 0.221570 0.228216 0.228177 0.00000 -14.10656 -14.08543 -14.02136 -10.07594 -10.04285 -10.00471 -9.97437 -9.97289 -9.96090 -9.90985 -1.10471 -1.03482 -0.99146 -0.95382 -0.94682 -0.89993 -0.85892 -0.76817 -0.72281 -0.69653 -0.66895 -0.62587 -0.58360 -0.56071 -0.54179 -0.53221 -0.50151 -0.48382 -0.48333 -0.45836 -0.45329 -0.44562 -0.43265 -0.42155 -0.41553 -0.40663 -0.39898 -0.38625 -0.37807 -0.36478 -0.34017 -0.32812 -0.30754 -0.27839 -0.27188 -0.26509 -0.26225 -0.25493 -0.23998 -0.23171 -0.22293 -0.13331 -0.05645 -0.01276 0.01002 0.01016 0.03353 0.04717 0.05974 0.07453 0.07872 0.09384 0.10336 0.11703 0.12717 0.13271 0.13636 0.14944 0.14948 0.15328 0.16862 0.17600 0.17678 0.18672 0.19454 0.20586 0.22912 0.23144 0.24569 0.25224 0.25668 0.25745 0.26729 0.27136 0.27235 0.28240 0.30336 0.30818 0.30850 0.31357 0.34503 0.35224 0.36696 0.38457 0.38511 0.40406 0.42501 0.42943 0.45637 0.48629 0.50302 0.50854 0.52293 0.52978 0.53968 0.56860 0.57679 0.59628 0.60177 0.61752 0.63941 0.68476 0.68875 0.71405 0.71718 0.71989 0.74383 0.77272 0.78131 0.80802 0.81738 0.83117 0.83538 0.85403 0.86881 0.88586 0.89776 0.92452 0.94008 0.96823 1.00397 1.02827 1.04956 1.05006 1.05486 1.06587 1.07571 1.11830 1.20419 1.21819 1.24819 1.26019 1.33023 1.36103 1.41674 1.48324 1.56151 1.63572 1.68615 1.73991 22.30996 22.38914 22.40915 22.47734 22.50927 22.60026 22.60289 31.33318 31.42242 31.44936 31.51670 41.45661 41.48811 41.50988 41.55358 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 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 -18.82268 -18.79425 -18.79407 -18.77484 -14.21464 -14.10656 -14.08543 -14.02136 -10.07594 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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 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 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 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 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 1.13239 0.85933 0.94851 0.89596 0.97680 1.15796 1.28343 0.18705 0.39175 0.48542 1.13256 0.85911 0.98236 0.84677 1.29360 1.03860 1.04147 0.40834 0.20893 0.37762 1.13277 0.85882 0.99148 0.93425 1.11584 1.10301 1.06341 0.32203 0.31278 0.37850 1.13275 0.85886 0.98750 0.93474 1.34833 0.87047 1.06996 0.45079 0.18917 0.39851 1.15918 0.83105 0.82629 0.71004 0.95766 0.97645 1.14939 0.11350 0.10054 0.41090 1.15905 0.83125 0.82199 0.71028 0.95518 0.99976 1.19432 0.11737 0.15428 0.47211 1.15985 0.83022 0.89639 0.76745 0.99135 1.02485 0.88576 0.03248 0.15746 0.29561 1.15961 0.83055 0.89178 0.62158 0.98803 0.95328 0.98596 0.16397 0.05014 0.31296 1.17432 0.81444 0.78015 0.15987 0.82763 0.86950 0.86181 -0.05066 0.10657 0.18061 1.17424 0.81426 0.76281 0.22538 0.77286 0.88178 0.94385 -0.09884 -0.04511 0.22805 1.17424 0.81437 0.73784 0.70721 0.96653 0.73656 0.98966 0.16989 0.07144 0.23910 1.17438 0.81414 0.77042 0.51072 0.86251 0.95436 0.77957 0.09514 0.15944 0.20375 1.17450 0.81432 0.79991 0.12984 0.82547 0.85443 0.79065 0.09517 0.07563 0.15408 1.17445 0.81423 0.75141 0.60186 0.67716 0.91162 0.98310 0.01661 0.08814 0.19964 1.17421 0.81436 0.72603 0.68297 0.89988 0.88568 0.93660 0.17247 0.15225 0.22638 0.50617 0.21486 0.50619 0.21495 0.51609 0.29370 0.50694 0.19989 0.48706 0.17365 0.51292 0.25213 0.51292 0.25213 0.50663 0.27432 0.50871 0.26121 0.50871 0.26121 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.318589 -0.189369 -0.212892 -0.241073 -0.234988 -0.415598 -0.041416 0.042146 0.275757 0.340724 -0.606841 -0.324419 0.286012 -0.218213 -0.670846 0.278978 0.278857 0.190208 0.293167 0.339286 0.234953 0.234946 0.219050 0.230077 0.230083 0.00000 -2.44082973e+00 -1.82958585e+00 3.77776424e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2040 -4.6503 0.0010 7.7534 -97.8900 -89.9082 -85.4244 7.6239 0.0036 0.0045 -6.8158 1.1660 5.6498 7.6239 0.0036 0.0045 -245.8762 -11.5854 0.0072 21.8461 10.9165 0.0411 10.4736 1.2983 0.0043 -0.0004 -5456.1587 -745.6050 -97.4399 28.8951 0.3119 27.4146 -0.0370 0.1840 -0.0748 -1078.9309 -877.5971 -138.6094 0.0170 0.0616 -17.8570 0 -791.6056298 5.173E-9 1.325E-4 -5.0673782,0.8668804,4.2004978,5.6681487,0.0027048,0.0033289 C01 [X(C7H10N4O4)] -2.4408297 -1.8295858 0.0003778 @ 0.000281927 -0.000318819 0.000001375 -0.000047437 0.000246532 -0.000000144 0.000140173 0.000131644 0.000059558 0.000000186 -0.000284500 0.000056488 -0.000190347 -0.000013745 0.000005799 0.000039837 -0.000050424 -0.000001890 -0.000069857 0.000364051 -0.000004017 -0.000019075 0.000124046 -0.000163370 0.000055473 -0.000288108 0.000003995 0.000275976 -0.000286856 0.000029849 0.000177282 -0.000000435 -0.000000094 -0.000235204 0.000221650 0.000014180 -0.000091346 0.000049036 -0.000005684 -0.000449207 0.000239839 0.000000495 0.000099626 0.000004438 0.000000786 0.000044433 -0.000010242 -0.000021242 0.000044615 -0.000012138 0.000023387 -0.000164586 0.000024390 -0.000001751 -0.000001102 -0.000010720 -0.000001439 0.000024782 -0.000061765 0.000004547 0.000053176 0.000013868 0.000038172 0.000053146 0.000013291 -0.000038766 -0.000028314 0.000035212 0.000000069 0.000002914 -0.000065475 -0.000063083 0.000002925 -0.000064768 0.000062780 204.09929999999991 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000058044 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.09929999999991 0 1 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30227.inp" -scrdir="/scratch/" chk=000058044-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000058044 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000453 0.000132 0.004512 0.001127 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.603620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 977.7424214604 170 400 170 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 25 25 25 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 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359288 0.000000 8.119363 7.210216 0.000000 7.436703 7.222055 2.296893 0.000000 4.634397 4.413283 3.656658 2.866025 0.000000 2.241219 2.392323 5.882986 5.277306 2.426707 0.000000 4.374522 2.997372 4.229893 4.613813 2.296230 2.450433 0.000000 7.120468 6.511821 1.296538 1.306441 2.520226 4.883808 3.671726 0.000000 3.597459 3.027462 4.529559 4.202345 1.396175 1.388387 1.361685 3.611854 0.000000 5.802286 5.088652 2.323539 2.350846 1.418846 3.562790 2.287994 1.423275 2.230546 0.000000 4.913361 5.346738 4.416875 2.803914 1.476441 3.023856 3.723720 3.128182 2.581092 2.594385 0.000000 5.637657 4.376823 2.888845 3.686330 2.264185 3.533404 1.381110 2.544142 2.179242 1.403058 3.704477 0.000000 1.408042 1.241539 6.998296 6.627257 3.761240 1.409360 3.037494 6.115628 2.504004 4.728259 4.429042 4.359015 0.000000 1.493438 2.788252 9.433417 8.890125 6.056407 3.631411 5.459343 8.501568 4.911694 7.141782 6.405282 6.801652 2.448934 0.000000 2.422603 4.277206 10.530793 9.719256 6.990150 4.647905 6.758733 9.500105 6.017391 8.209396 7.051386 8.050099 3.726140 1.524639 0.000000 5.606607 6.052096 4.398587 2.589247 2.127775 3.777329 4.319889 3.142628 3.288815 2.926726 1.100039 4.133075 5.153498 7.084815 7.680143 0.000000 5.604066 6.050981 4.401399 2.592244 2.127885 3.775408 4.319673 3.144972 3.287986 2.928089 1.100060 4.133882 5.151730 7.082422 7.677211 1.780587 0.000000 4.120059 4.990444 5.466245 3.899879 2.120327 2.599216 4.032045 4.191632 2.708053 3.468297 1.101929 4.356518 3.913293 5.605777 6.102345 1.792285 1.792408 0.000000 6.537963 5.006750 2.804176 4.233518 3.322734 4.527696 2.164446 2.955662 3.218200 2.235400 4.728047 1.086395 5.197489 7.600576 8.921749 5.081476 5.082561 5.430899 0.000000 2.235338 3.220913 6.273079 5.287039 2.628734 1.021128 3.345519 5.144942 2.086652 3.973323 2.679920 4.252774 2.046752 3.728579 4.432247 3.418339 3.415454 1.931784 5.303987 0.000000 2.117854 2.728514 9.567305 9.177908 6.338472 3.960273 5.510148 8.705360 5.126441 7.324980 6.812433 6.864845 2.696665 1.104813 2.199146 7.601023 7.386133 6.087302 7.588555 4.201647 0.000000 2.117859 2.728590 9.567265 9.177597 6.338264 3.960275 5.510647 8.705338 5.126525 7.325013 6.811764 6.865212 2.696711 1.104813 2.199147 7.387741 7.598431 6.085876 7.589107 4.201606 1.791000 0.000000 3.393276 4.917057 11.505930 10.779498 8.016697 5.634253 7.610551 10.512426 6.977402 9.192924 8.137861 8.939653 4.580971 2.161849 1.104890 8.766717 8.763898 7.201457 9.758515 5.497985 2.545552 2.545558 0.000000 2.680054 4.700377 10.554219 9.611829 6.974607 4.746581 6.957510 9.479406 6.114353 8.242261 6.902779 8.193713 4.011708 2.179139 1.103184 7.394963 7.604526 5.915137 9.106162 4.398413 3.113984 2.547113 1.789352 0.000000 2.680040 4.700324 10.554241 9.612112 6.974783 4.746567 6.957103 9.479412 6.114269 8.242218 6.903426 8.193393 4.011666 2.179135 1.103185 7.608124 7.392292 5.916591 9.105690 4.398439 2.547108 3.113982 1.789354 1.791802 0.000000 C7H10N4O4 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 0 204.09929999999991 AuxInfo=1/0/N:15,11,14,12,10,9,13,7,6,5,8,2,3,4,1/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.2,12.1,13.1,14.1/rA:25OO1O1O1NNN2NC3C3CC3C3CCHHHHHHHHHH/rB:;;;;;;s3s4;s5s6s7;s5s8;s5;s7s10;s1s2s6;s1;s14;s11;s11;s11;s12;s6;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8503469 0.2341878 0.2087075 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= 6105 NPrTT= 31720 LenC2= 5302 LenP2D= 17669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.45D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -791.144652116098 -791.162863122823 -0.018211006724 -788.714779705301 2.448083417522 -791.188606958137 -2.473827252836 -791.208639970753 -0.020033012616 -791.534662788742 -0.326022817989 -791.526233707602 0.008429081140 -791.544854739844 -0.018621032242 -791.605279698916 -0.060424959072 -791.605473195682 -0.000193496766 -791.605626758220 -0.000153562538 -791.605636922986 -0.000010164765 -791.605638747213 -0.000001824227 -791.605626038271 0.000012708941 -791.605581152291 0.000044885980 -791.605624477434 -0.000043325143 -791.605628174914 -0.000003697480 -791.605628457524 -0.000000282610 -791.605628468907 -0.000000011384 -791.605628471552 -0.000000002645 -791.605628471894 -0.000000000342 -791.605628471978 -0.000000000084 -791.605628471970 0.000000000008 -791.605628472 23 7.882878819596e+02 -3.807532240161e+03 1.249896308269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147982. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 7.73D+02 2.43D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 4.95D+02 6.82D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 1.46D+00 1.73D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 1.93D-03 4.56D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 5.59D-07 1.36D-04. 15 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 4.90D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.34D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.434 -5.462 125.460 0.003 0.004 61.847 428.027 -35.656 318.579 0.023 0.021 94.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993S 2017-05-23T03:53:07.000+02:00 -18.82268 -18.79425 -18.79407 -18.77484 -14.21464 -14.10656 -14.08543 -14.02136 -10.07594 -10.04285 -10.00471 -9.97437 -9.97289 -9.96090 -9.90985 -1.10471 -1.03482 -0.99146 -0.95382 -0.94682 -0.89993 -0.85892 -0.76817 -0.72281 -0.69653 -0.66895 -0.62587 -0.58360 -0.56071 -0.54179 -0.53221 -0.50151 -0.48382 -0.48333 -0.45836 -0.45329 -0.44562 -0.43265 -0.42155 -0.41553 -0.40663 -0.39898 -0.38625 -0.37807 -0.36478 -0.34017 -0.32812 -0.30754 -0.27839 -0.27188 -0.26509 -0.26225 -0.25493 -0.23998 -0.23171 -0.22293 -0.13331 -0.05645 -0.01276 0.01002 0.01016 0.03353 0.04717 0.05974 0.07453 0.07871 0.09384 0.10336 0.11703 0.12718 0.13271 0.13636 0.14944 0.14948 0.15328 0.16862 0.17600 0.17678 0.18672 0.19454 0.20586 0.22912 0.23144 0.24569 0.25225 0.25668 0.25745 0.26729 0.27136 0.27235 0.28240 0.30336 0.30819 0.30850 0.31357 0.34503 0.35224 0.36696 0.38457 0.38511 0.40406 0.42501 0.42943 0.45637 0.48629 0.50302 0.50854 0.52293 0.52978 0.53968 0.56860 0.57679 0.59628 0.60177 0.61752 0.63941 0.68476 0.68875 0.71405 0.71718 0.71989 0.74383 0.77272 0.78131 0.80802 0.81737 0.83117 0.83538 0.85403 0.86881 0.88586 0.89776 0.92451 0.94008 0.96823 1.00397 1.02827 1.04956 1.05006 1.05486 1.06587 1.07571 1.11830 1.20419 1.21819 1.24819 1.26020 1.33023 1.36103 1.41674 1.48324 1.56151 1.63572 1.68615 1.73991 22.30996 22.38914 22.40915 22.47734 22.50927 22.60026 22.60289 31.33318 31.42242 31.44936 31.51670 41.45661 41.48811 41.50988 41.55358 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 O O O O N N N N C C C C C C C H H H H H H H H H H -0.318589 -0.189369 -0.212890 -0.241077 -0.234991 -0.415590 -0.041419 0.042152 0.275761 0.340715 -0.606842 -0.324418 0.286013 -0.218215 -0.670845 0.278978 0.278857 0.190210 0.293167 0.339285 0.234954 0.234947 0.219050 0.230077 0.230083 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 N N C C C C C C C -0.318589 -0.189369 -0.212890 -0.241077 -0.234991 -0.076305 -0.041419 0.042152 0.275761 0.340715 0.141202 -0.031250 0.286013 0.251685 0.008364 0.00000 2.45133165e+00 1.81551621e+00 5.26691009e-04 2.23434123e+02 -5.46235064e+00 1.25460324e+02 2.93844766e-03 4.46107898e-03 6.18474299e+01 -77.2235 -36.2422 -10.4116 -5.2468 -3.9576 -0.0010 -0.0007 -0.0005 29.7836 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 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 -77.1842 -32.3109 29.4682 47.5675 68.6590 74.9033 104.3002 151.2239 169.4921 213.4391 221.6171 246.4049 268.3964 321.7385 331.3662 360.5053 384.7885 445.7872 563.8682 575.6151 582.4520 658.0902 677.1445 694.3040 706.4702 708.2563 748.7343 782.9130 798.2718 868.3579 875.8596 907.3410 983.6308 1042.5067 1098.8252 1109.0264 1117.8617 1125.6646 1132.7185 1139.6649 1199.2387 1212.9146 1251.7765 1303.3442 1319.0657 1334.7821 1355.5492 1376.0209 1398.8975 1452.4156 1459.3794 1463.4537 1474.8415 1477.9477 1485.7434 1488.8610 1495.3641 1572.4714 1703.8304 2998.3031 3012.0326 3022.6354 3071.4156 3096.0652 3109.7418 3120.7880 3128.4662 3254.4531 3558.0677 1.5459 2.2820 3.9540 4.7259 4.9788 3.3514 3.2302 3.5308 5.5998 8.6517 5.5976 1.2227 4.7985 5.2833 6.1351 4.5481 4.5596 7.7514 5.9247 1.9687 1.9478 5.8855 7.9869 9.2590 7.1113 9.0872 11.1221 4.7334 1.0953 1.4197 4.3352 4.5094 3.0700 3.5282 2.9331 2.9516 1.3161 3.3668 2.0138 1.4701 2.3066 4.3626 1.1271 4.2218 6.5165 9.9508 1.4689 2.9412 1.2724 1.0379 1.3084 1.0405 1.2272 1.8794 1.6710 1.0824 1.9742 5.0923 8.8228 1.0357 1.0580 1.0337 1.1070 1.0986 1.1029 1.1006 1.1029 1.0997 1.0755 0.0054 0.0014 0.0020 0.0063 0.0138 0.0111 0.0207 0.0476 0.0948 0.2322 0.1620 0.0437 0.2037 0.3222 0.3969 0.3483 0.3978 0.9076 1.1099 0.3843 0.3893 1.5018 2.1577 2.6297 2.0912 2.6857 3.6736 1.7094 0.4112 0.6307 1.9594 2.1873 1.7501 2.2592 2.0866 2.1389 0.9690 2.5136 1.5223 1.1250 1.9545 3.7815 1.0405 4.2253 6.6804 10.4455 1.5903 3.2812 1.4670 1.2901 1.6418 1.3130 1.5728 2.4187 2.1733 1.4137 2.6010 7.4188 15.0906 5.4856 5.6553 5.5644 6.1529 6.2045 6.2841 6.3153 6.3599 6.8624 8.0220 0.1407 0.2808 2.6731 0.5800 0.0032 0.8509 7.4861 1.3762 10.0454 1.0668 0.1049 0.8517 1.4462 12.7633 10.0370 0.6375 3.9287 2.3059 1.6974 29.7696 37.8085 2.6380 13.0216 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