Gaussian 09 GINC-KIMIK2029 CBGUSER 000248813 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22828.inp" -scrdir="/scratch/" chk=000248813.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248813 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 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 R26 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 7 12 8 12 4 14 15 15 22 23 15 24 25 8 9 11 10 16 13 14 13 17 18 19 20 21 1.3914 1.4648 1.3901 1.4654 1.3709 1.3083 1.3494 1.3985 0.9988 1.0085 1.3995 1.0101 0.9998 1.4257 1.3746 1.3771 1.4226 1.0881 1.4016 1.4768 1.4121 1.0858 1.0976 1.0976 1.0903 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 3 15 15 22 15 15 24 1 1 8 2 2 7 7 7 10 9 9 13 8 8 13 1 1 1 2 2 18 10 10 11 3 3 10 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 14 15 22 23 23 24 25 25 8 9 9 7 11 11 10 16 16 13 14 14 13 17 17 2 18 19 18 19 19 11 20 20 10 21 21 5 6 6 105.9953 105.9425 115.4722 116.4286 122.5422 119.119 118.3387 119.0283 123.4385 117.5327 109.8484 127.7805 122.3711 110.0081 128.0938 121.8981 116.2761 122.564 121.1599 120.9981 120.8239 118.1779 116.1379 122.2686 121.5935 108.2058 107.8819 107.8819 107.8497 107.8496 116.9013 122.3187 119.7379 117.9434 119.4711 124.8955 115.6334 115.7391 127.8117 116.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 7 12 12 8 8 8 14 4 4 3 3 22 22 23 23 24 24 25 25 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 9 9 14 14 9 9 13 13 8 8 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 7 7 12 12 12 8 8 12 12 12 4 14 14 15 15 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 13 8 9 2 18 19 7 11 1 18 19 15 10 21 5 6 4 6 4 6 4 5 4 5 2 11 2 11 10 16 10 16 13 17 13 17 13 14 13 14 11 20 11 20 3 21 3 21 10 20 10 20 -0.0018 179.999 0.0029 -116.4312 116.4369 0.0018 -179.999 -0.0029 116.4521 -116.4578 -179.9962 -179.9726 -0.0068 -179.9746 0.0497 -179.9365 0.0421 -0.037 179.9416 -0.1065 179.9179 -179.8605 0.1639 0.0 -179.9993 179.9993 0.0 179.9993 0.0006 0.0001 -179.9986 -179.9995 0.0004 -0.0003 179.9996 0.0002 -179.9985 179.9988 0.0001 -0.0005 -179.9999 179.9982 -0.0011 -0.0281 -179.997 179.9731 0.0042 0.0006 179.9999 -179.9993 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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= 5300 LenP2D= 17868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.68D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01013 0.01073 0.01667 0.01680 0.01698 0.01698 0.01700 0.01712 0.01712 0.01806 0.01838 0.01940 0.02001 0.02016 0.02039 0.02135 0.02190 0.02240 0.02361 0.02905 0.07312 0.09741 0.11561 0.11847 0.12481 0.15653 0.16000 0.16000 0.16000 0.16004 0.16023 0.16066 0.21759 0.22361 0.23441 0.24004 0.24476 0.24692 0.24904 0.25000 0.25253 0.27435 0.31750 0.33302 0.33873 0.33947 0.34345 0.34798 0.35059 0.35240 0.35428 0.35730 0.38821 0.40422 0.42771 0.44384 0.44701 0.45796 0.45871 0.46093 0.46469 0.47040 0.47743 0.48104 0.48313 0.50592 0.52004 0.65571 0.72133 RFO step: Lambda=-1.84475286D-06. 1 2 0.00131394 0.00000070 0.00000038 0.00000002 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 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 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 2.68558 2.80718 2.67953 2.81228 2.67381 2.49462 2.54819 2.61165 1.91699 1.92149 2.60225 1.93345 1.91677 2.67219 2.62512 2.63873 2.71232 2.06348 2.69273 2.76728 2.68252 2.06504 2.08646 2.08646 2.07097 2.08624 1.84523 1.84156 1.99060 1.93162 2.14677 2.03676 2.09965 1.98421 2.17071 2.12826 1.92306 2.22262 2.13750 1.93131 2.22932 2.12256 2.04684 2.14069 2.09565 2.08933 2.12034 2.07352 2.03836 2.11955 2.12527 1.88361 1.90411 1.90411 1.90075 1.90075 1.96868 2.13179 2.07504 2.07636 2.13580 2.09131 2.05608 2.04223 2.15913 2.08183 -0.00003 3.14156 0.00005 -2.06269 2.06279 0.00003 -3.14156 -0.00005 2.06484 -2.06494 -3.14147 -3.14159 0.00002 -3.14107 0.00061 -3.13919 0.00232 0.00013 -3.14155 -0.00044 3.14125 -3.13921 0.00248 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00002 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14158 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00006 -3.14155 -3.14155 0.00003 0.00000 3.14159 -3.14159 0.00000 -0.00023 -0.00023 -0.00037 -0.00004 -0.00025 -0.00022 -0.00001 0.00001 0.00005 -0.00004 -0.00036 -0.00003 -0.00002 0.00027 0.00008 0.00005 -0.00009 -0.00002 0.00000 0.00021 0.00005 -0.00001 -0.00006 -0.00006 0.00001 -0.00001 -0.00003 -0.00002 -0.00017 -0.00049 0.00006 -0.00001 -0.00005 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00006 -0.00006 0.00012 0.00009 0.00003 -0.00012 -0.00005 0.00000 0.00005 0.00010 -0.00005 -0.00005 -0.00005 -0.00005 0.00010 0.00004 -0.00005 0.00000 -0.00019 0.00025 -0.00006 0.00016 -0.00017 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 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 0.00000 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 0.00000 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 0.00007 0.00003 0.00005 -0.00008 -0.00006 -0.00016 -0.00002 0.00006 0.00004 -0.00005 -0.00004 0.00008 0.00006 0.00001 0.00003 0.00005 0.00003 0.00002 -0.00009 0.00005 0.00004 0.00003 0.00003 0.00003 0.00005 -0.00010 -0.00008 -0.00017 -0.00014 -0.00001 -0.00004 0.00005 0.00009 -0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00007 0.00001 -0.00005 0.00004 0.00002 0.00003 -0.00005 0.00011 0.00001 0.00001 0.00004 0.00004 -0.00019 -0.00003 0.00005 -0.00002 0.00003 -0.00005 0.00002 0.00014 -0.00015 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00076 -0.00085 -0.00023 -0.00033 -0.00020 0.00038 0.00008 0.00002 -0.00017 -0.00070 -0.00004 -0.00017 0.00064 0.00014 0.00003 -0.00029 -0.00012 -0.00009 0.00085 0.00005 -0.00010 -0.00023 -0.00023 -0.00001 -0.00015 0.00015 0.00011 -0.00006 -0.00072 0.00041 0.00003 -0.00045 0.00008 -0.00025 0.00017 -0.00020 0.00005 0.00015 -0.00014 0.00023 -0.00009 -0.00030 -0.00052 0.00081 0.00026 0.00024 -0.00050 -0.00022 -0.00009 0.00032 0.00007 -0.00031 -0.00031 -0.00035 -0.00035 0.00121 0.00020 -0.00029 0.00009 -0.00084 0.00149 -0.00065 0.00038 -0.00010 -0.00028 0.00000 0.00000 0.00000 0.00056 -0.00055 0.00000 0.00000 0.00000 -0.00053 0.00052 0.00003 0.00003 0.00000 0.00014 0.00010 0.00022 0.00026 -0.00007 -0.00003 0.00008 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00069 -0.00082 -0.00019 -0.00041 -0.00026 0.00022 0.00006 0.00008 -0.00012 -0.00075 -0.00008 -0.00009 0.00070 0.00015 0.00007 -0.00025 -0.00009 -0.00007 0.00076 0.00010 -0.00006 -0.00020 -0.00020 0.00002 -0.00010 0.00005 0.00003 -0.00023 -0.00086 0.00040 -0.00001 -0.00039 0.00017 -0.00027 0.00010 -0.00014 0.00002 0.00012 -0.00012 0.00020 -0.00009 -0.00027 -0.00047 0.00074 0.00028 0.00019 -0.00046 -0.00020 -0.00007 0.00027 0.00018 -0.00030 -0.00030 -0.00032 -0.00032 0.00102 0.00017 -0.00024 0.00007 -0.00081 0.00144 -0.00063 0.00052 -0.00025 -0.00027 0.00000 0.00000 0.00000 0.00044 -0.00044 0.00000 0.00000 0.00000 -0.00043 0.00043 0.00003 0.00003 0.00000 0.00014 0.00010 0.00021 0.00025 -0.00007 -0.00004 0.00008 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 2.68505 2.80649 2.67871 2.81210 2.67340 2.49436 2.54841 2.61171 1.91707 1.92137 2.60150 1.93337 1.91668 2.67289 2.62527 2.63880 2.71207 2.06339 2.69266 2.76804 2.68262 2.06498 2.08626 2.08626 2.07099 2.08614 1.84529 1.84159 1.99037 1.93076 2.14718 2.03675 2.09926 1.98438 2.17044 2.12836 1.92292 2.22264 2.13762 1.93119 2.22952 2.12248 2.04657 2.14023 2.09639 2.08960 2.12053 2.07305 2.03816 2.11949 2.12554 1.88379 1.90381 1.90381 1.90043 1.90043 1.96970 2.13195 2.07480 2.07643 2.13499 2.09275 2.05545 2.04275 2.15888 2.08156 -0.00003 3.14156 0.00006 -2.06224 2.06235 0.00004 -3.14156 -0.00006 2.06441 -2.06452 -3.14144 -3.14156 0.00002 -3.14093 0.00071 -3.13898 0.00256 0.00005 -3.14159 -0.00036 3.14129 -3.13919 0.00246 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00005 -3.14153 -3.14156 0.00005 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000488 0.000099 0.005239 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586950e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 7 12 8 12 4 14 15 15 22 23 15 24 25 8 9 11 10 16 13 14 13 17 18 19 20 21 1.4211 1.4855 1.4179 1.4882 1.4149 1.3201 1.3484 1.382 1.0144 1.0168 1.3771 1.0231 1.0143 1.4141 1.3892 1.3964 1.4353 1.0919 1.4249 1.4644 1.4195 1.0928 1.1041 1.1041 1.0959 1.104 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 8 4 3 15 15 22 15 15 24 1 1 8 2 2 7 7 7 10 9 9 13 8 8 13 1 1 1 2 2 18 10 10 11 3 3 10 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 12 12 14 15 22 23 23 24 25 25 8 9 9 7 11 11 10 16 16 13 14 14 13 17 17 2 18 19 18 19 19 11 20 20 10 21 21 5 6 6 105.7242 105.5137 114.0532 110.6735 123.001 116.6977 120.3012 113.687 124.3726 121.9402 110.1835 127.3469 122.4696 110.6557 127.7304 121.6139 117.2753 122.6526 120.0721 119.7097 121.4866 118.8037 116.7892 121.4415 121.7693 107.9229 109.0973 109.0973 108.905 108.905 112.7972 122.1423 118.8913 118.9664 122.3723 119.8231 117.8046 117.0111 123.7089 119.28 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 12 12 7 7 7 12 12 8 8 8 14 4 4 3 3 22 22 23 23 24 24 25 25 1 1 9 9 1 1 8 8 2 2 7 7 7 7 16 16 9 9 14 14 9 9 13 13 8 8 17 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 7 7 12 12 12 8 8 12 12 12 4 14 14 15 15 15 15 15 15 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 13 13 13 8 9 2 18 19 7 11 1 18 19 15 10 21 5 6 4 6 4 6 4 5 4 5 2 11 2 11 10 16 10 16 13 17 13 17 13 14 13 14 11 20 11 20 3 21 3 21 10 20 10 -0.0019 179.9982 0.003 -118.1832 118.1893 0.002 -179.9982 -0.003 118.3065 -118.3126 -179.9928 -179.9997 0.0011 -179.9701 0.0352 -179.8621 0.1328 0.0073 -179.9978 -0.0253 179.9801 -179.8634 0.1421 -0.0001 -179.9999 179.9999 0.0001 179.9998 -0.0009 -0.0002 179.9991 -179.9998 0.0002 0.0 -180.0 0.0002 179.9995 -179.9991 0.0002 -0.0001 179.9999 -179.9995 0.0006 0.0034 -179.9974 -179.9973 0.002 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373703 0.000000 5.253097 6.357798 0.000000 6.615863 7.695362 1.370876 0.000000 8.601490 9.921478 3.574324 2.327178 0.000000 6.826650 8.530208 2.820206 2.468842 2.378646 0.000000 1.391400 2.306711 4.219740 5.587624 7.726818 6.230135 0.000000 2.305546 1.390062 5.051828 6.365156 8.625990 7.385056 1.425662 0.000000 2.483763 3.611365 2.850566 4.220671 6.354111 4.941571 1.374616 2.453686 0.000000 3.715280 4.141985 2.406999 3.640706 5.945646 5.063444 2.375841 2.768604 1.422563 0.000000 3.610331 2.488100 4.867773 6.046735 8.370575 7.497822 2.450249 1.377093 2.889315 2.464733 0.000000 1.464808 1.465432 6.478998 7.849740 9.932367 8.251377 2.281427 2.280087 3.630080 4.597611 3.632539 0.000000 4.127940 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13235 0.85931 0.95025 0.89791 0.97193 1.12621 1.33470 0.16346 0.35169 0.46865 1.13235 0.85931 0.95052 0.89719 1.09967 1.00129 1.33164 0.31931 0.19047 0.46680 1.15977 0.83026 0.88858 0.77612 0.88500 1.15949 0.86060 -0.03603 0.28458 0.30343 1.15974 0.83036 0.88536 0.75458 0.85309 1.08350 0.98196 -0.03224 0.27703 0.34342 1.15903 0.83144 0.81968 0.71501 0.94575 0.99616 1.22416 0.16892 0.21182 0.56197 1.15901 0.83148 0.81840 0.70640 1.00512 0.94315 1.21940 0.21274 0.17172 0.56031 1.17436 0.81390 0.77349 0.29282 0.95465 0.77060 0.85350 -0.07480 0.01972 0.21511 1.17435 0.81396 0.77499 0.28907 0.75197 0.96947 0.85823 0.02276 -0.02699 0.20759 1.17426 0.81403 0.74405 0.55874 0.91564 0.94220 0.79829 0.13575 0.18755 0.22978 1.17435 0.81399 0.75834 0.39852 0.91593 0.91315 0.78401 -0.11565 -0.34838 0.21505 1.17429 0.81414 0.74601 0.52289 0.93356 0.91935 0.80147 0.07837 0.10246 0.24924 1.17458 0.81396 0.77886 0.60637 0.76096 0.72062 1.03220 0.05478 0.05471 0.22092 1.17434 0.81409 0.74883 0.54539 0.91170 0.93784 0.78016 0.09339 0.13273 0.26055 1.17438 0.81408 0.76583 0.51380 0.89763 0.92046 0.77768 0.09488 0.21113 0.22955 1.17453 0.81462 0.79289 0.16176 0.86128 0.84146 0.78969 0.01807 0.11839 0.17033 0.50922 0.21348 0.51471 0.23299 0.51745 0.24620 0.51745 0.24619 0.51774 0.25188 0.51258 0.26101 0.50328 0.19307 0.48964 0.17349 0.48626 0.16414 0.50196 0.19243 3.3197 -2.6322 0.0043 4.2366 -46.7276 -74.6036 -91.5238 -7.8942 0.0165 -0.0130 24.2240 -3.6519 -20.5721 -7.8942 0.0165 -0.0130 221.9621 5.4149 0.0410 18.3869 -89.8325 0.0738 -19.9036 -2.2181 0.0518 -0.0569 -3532.8877 -757.2304 -99.0070 -58.3078 0.1635 -81.0339 -0.1093 -0.1189 -0.0432 -787.8093 -975.7662 -169.5847 -0.2476 0.1060 35.2165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404589 0.000000 5.357045 6.467170 0.000000 6.770212 7.827119 1.414920 0.000000 8.685010 10.013310 3.557696 2.328311 0.000000 6.765767 8.452775 2.618273 2.403249 2.380715 0.000000 1.421148 2.329102 4.306252 5.710205 7.795532 6.133175 0.000000 2.325072 1.417947 5.127553 6.459029 8.684844 7.262532 1.414061 0.000000 2.518861 3.649609 2.922876 4.332250 6.408072 4.819380 1.389155 2.457325 0.000000 3.774765 4.210511 2.440724 3.685389 5.966287 4.887724 2.411900 2.807263 1.435299 0.000000 3.649109 2.526589 4.925287 6.101535 8.415309 7.350362 2.453459 1.396358 2.891843 2.489534 0.000000 1.485494 1.488195 6.599619 8.010715 10.033516 8.202534 2.317456 2.313896 3.678632 4.675097 3.684393 0.000000 4.184568 3.760045 3.708518 4.773803 7.100967 6.255278 2.778107 2.398258 2.473408 1.424933 1.419529 4.654660 0.000000 5.040583 5.674767 1.320097 2.295050 4.617612 3.938333 3.770247 4.270712 2.529835 1.464382 3.808325 6.077090 2.487083 0.000000 7.303255 8.674656 2.273206 1.348444 1.382023 1.377051 6.433068 7.369547 5.049229 4.713356 7.193932 8.657253 5.938493 3.462179 0.000000 2.848215 4.509831 2.628113 4.008631 5.837343 3.986157 2.181501 3.457714 1.091947 2.196160 3.983757 4.234822 3.463036 2.764055 4.455415 0.000000 4.500599 2.840390 5.882367 6.973939 9.301440 8.371175 3.449055 2.176205 3.984582 3.484185 1.092770 4.228333 2.200600 4.687091 8.130602 5.076510 0.000000 2.121078 2.120973 7.219914 8.623944 10.602870 8.725430 3.047835 3.043474 4.346085 5.359334 4.351001 1.104108 5.339013 6.736319 9.229303 4.827199 4.819071 0.000000 2.121077 2.120972 7.219970 8.624013 10.603011 8.725245 3.047878 3.043518 4.346141 5.359400 4.351057 1.104107 5.339080 6.736393 9.229323 4.827254 4.819123 1.839239 0.000000 5.279620 4.679529 3.998165 4.796062 7.095757 6.615715 3.873925 3.393794 3.460250 2.177251 2.173223 5.691800 1.095910 2.679598 6.074384 4.360939 2.525793 6.355957 6.356028 0.000000 5.964274 6.276227 2.100243 2.468574 4.718420 4.583433 4.618653 4.859330 3.505657 2.207128 4.098396 6.870872 2.679744 1.103989 3.800486 3.856059 4.787623 7.534626 7.534714 2.400709 0.000000 9.290908 10.770387 4.384349 3.270800 1.014430 2.631450 8.504880 9.478310 7.130566 6.822079 9.296323 10.686173 8.015117 5.528395 2.113345 6.454083 10.213891 11.229425 11.229207 8.063909 5.703383 0.000000 9.171274 10.295296 3.859970 2.468716 1.016809 3.280544 8.166215 8.922535 6.781635 6.133944 8.495619 10.454443 7.122470 4.701687 2.051001 6.350849 9.302799 11.046768 11.047027 6.960350 4.561269 1.761768 0.000000 5.749197 7.492759 2.171320 2.543158 3.265147 1.023138 5.165438 6.346850 3.890344 4.143837 6.545351 7.193419 5.554010 3.432577 2.018691 2.997267 7.596316 7.715661 7.715418 6.046726 4.266821 3.634941 4.062579 0.000000 7.432394 9.262409 3.630257 3.334195 2.651320 1.014309 6.933403 8.128295 5.671583 5.856128 8.296658 8.898844 7.240403 4.950271 2.121846 4.755496 9.332743 9.383303 9.383489 7.625801 5.590224 2.498442 3.655645 1.781481 0.000000 1.7320097 0.2281906 0.2019011 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= 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 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= 5300 LenP2D= 17828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.09D-04 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -717.235172470853 -717.311894586945 -0.076722116092 -717.401146098724 -0.089251511779 -717.004539835366 0.396606263358 -717.407656057588 -0.403116222222 -717.451659935897 -0.044003878309 -717.452826482399 -0.001166546502 -717.452936029384 -0.000109546986 -717.452946207744 -0.000010178359 -717.452947684359 -0.000001476615 -717.452967722369 -0.000020038010 -717.452967726303 -0.000000003934 -717.452967825826 -0.000000099523 -717.452967870553 -0.000000044727 -717.452967880742 -0.000000010189 -717.452967881051 -0.000000000309 -717.452967881069 -0.000000000017 -717.452967881068 0.000000000000 -717.452967881 18 7.146614267966e+02 -3.486999349452e+03 1.149718978279e+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= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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. 1.30605904e+00 -1.03559715e+00 1.70559637e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002217019 -0.016150941 -0.000003446 -0.016084298 0.006063262 0.000002754 -0.004485023 -0.019714687 -0.000006786 0.031490566 0.004498389 0.000007033 -0.017122877 -0.002438414 0.000003542 -0.006336814 0.021205967 0.000021806 -0.003477851 0.015816528 0.000004155 0.011576552 -0.010156837 -0.000003054 0.002360942 -0.004726373 -0.000002070 0.022743578 0.001728888 -0.000021733 0.000854984 0.007909501 0.000002726 -0.004489844 -0.004321368 -0.000000370 -0.005087014 0.011381182 -0.000000728 -0.022084958 0.000205998 0.000037141 0.000424809 0.000557810 -0.000029005 0.002729752 -0.000375643 -0.000000146 -0.003549436 0.003059701 0.000001348 -0.006272518 -0.004998588 -0.000531653 -0.006272247 -0.004998755 0.000532825 0.003066873 0.002983790 -0.000000555 0.007209866 -0.000131821 -0.000009455 0.010597908 -0.011817671 -0.000020055 -0.004066870 0.007764803 0.000008989 -0.009079706 0.004640986 -0.000021193 0.013136609 -0.007985708 0.000027931 0.031490566 0.008534274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -717.462680650904 -717.462721492466 -0.000040841562 -717.462695893433 0.000025599033 -717.462727478149 -0.000031584716 -717.462794764667 -0.000067286517 -717.462794721360 0.000000043307 -717.462794874377 -0.000000153017 -717.462794923773 -0.000000049396 -717.462794938877 -0.000000015104 -717.462794939335 -0.000000000458 -717.462794939425 -0.000000000090 -717.462794939428 -0.000000000003 -717.462794939 12 7.142312050295e+02 -3.477405181550e+03 1.145176149184e+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= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807572 -18.805464 -14.020555 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0.500217 0.504770 0.515467 0.533905 0.561285 0.583284 0.614350 0.624994 0.625299 0.640640 0.647312 0.667563 0.688819 0.714372 0.748794 0.756124 0.767347 0.783563 0.803396 0.814884 0.831561 0.839780 0.874842 0.895895 0.939497 0.945833 0.956096 0.968018 0.980138 1.002308 1.024331 1.050654 1.075956 1.081364 1.110823 1.134788 1.154263 1.169333 1.210047 1.247379 1.290515 1.347949 1.400285 1.428257 1.433862 1.553507 1.744439 1.757072 22.272681 22.367294 22.457364 22.521768 22.567538 22.596374 22.671901 22.713942 22.781528 31.421178 31.474616 31.517928 31.565573 41.532661 41.545822 29.116472 29.116469 22.046657 22.046571 22.046835 22.047352 15.959757 15.960661 15.954270 15.953795 15.954762 15.954303 15.955114 15.953706 15.955735 2.309102 2.816262 1.907562 2.002535 2.019804 1.585403 1.913437 1.769654 1.747911 1.764541 1.821927 1.614344 1.761270 1.552892 1.506453 1.551270 1.570113 1.185757 1.475797 1.585382 1.640799 1.784801 1.264172 1.569539 1.244629 1.895952 1.084750 1.590238 1.671077 2.528040 1.682083 1.691936 1.838359 1.475668 1.709155 1.446573 1.857452 1.877379 1.779126 1.723936 1.564398 1.876002 2.131160 2.041795 1.303844 2.402758 1.841933 1.788712 1.356998 1.295530 1.827242 1.278102 1.587144 1.437756 1.532868 1.970726 1.667903 1.698247 1.951887 1.693433 2.022779 1.287451 1.010140 1.805210 1.720621 1.563859 1.317049 1.736877 1.535022 1.165965 1.182552 1.141189 1.387778 1.945871 1.380720 1.792918 2.131241 1.854826 2.078492 1.926965 1.484452 1.921509 1.996341 2.420722 2.715224 1.514423 2.102708 1.641682 2.925177 2.014330 1.865293 2.666510 2.971557 1.512248 1.999608 2.321764 1.977272 2.610700 2.548072 2.097442 3.235231 2.106120 2.026997 2.604394 2.619266 2.114246 2.372970 2.673360 2.323835 2.570474 2.718215 2.739559 2.672330 2.783348 2.707819 3.072524 2.918160 3.086597 2.887851 2.696755 2.833920 2.812089 2.896141 3.005393 2.562100 2.818268 2.928576 2.658146 2.782022 3.027909 2.691985 2.864610 3.127348 2.880501 3.462344 3.097244 3.697951 3.899321 5.374995 5.486202 57.409196 57.402012 57.393496 57.410092 57.405986 57.402722 57.391576 57.400492 57.382412 80.074180 80.073585 80.089663 80.047366 105.844736 105.838924 7.142312050295D+02 PT694S 2018-01-26T21:35:51.000+01:00 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 N N N N C C C C C C C C C H H H H H H H H H H -0.256462 -0.248555 -0.111801 -0.136805 -0.633935 -0.627743 0.206651 0.164612 -0.500312 0.490686 -0.341765 -0.217969 -0.399012 -0.399426 0.256985 0.277302 0.252306 0.236352 0.236356 0.230380 0.226413 0.303652 0.336873 0.349602 0.305614 0.00000 -13.98097 -10.01426 -10.00457 -9.96452 -9.96419 -9.91205 -9.91184 -9.91006 -9.90361 -9.90352 -1.02326 -0.94025 -0.91601 -0.85525 -0.80621 -0.78330 -0.73485 -0.68922 -0.67931 -0.62203 -0.58003 -0.56034 -0.55192 -0.52257 -0.50429 -0.48712 -0.46474 -0.45706 -0.45566 -0.43377 -0.42915 -0.41383 -0.39273 -0.37691 -0.37154 -0.35537 -0.35402 -0.33511 -0.31305 -0.31289 -0.30783 -0.30420 -0.27819 -0.26667 -0.22994 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80757 -18.80546 -14.02056 -14.01328 -14.00508 -13.98097 -10.01426 -10.00457 -9.96452 -9.96419 -9.91205 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0.01246 -0.00179 -0.00010 0.00027 0.00007 -0.00008 0.00014 0.00026 -0.00019 0.00029 -0.00006 0.00005 -0.00022 -0.00004 -0.00004 -0.00003 -0.00013 -0.00003 0.00012 0.00055 0.00040 0.00034 -0.01452 -0.00495 0.00301 -0.00795 -0.00411 -0.00441 0.00751 -0.02517 -0.01569 0.02681 0.05103 -0.13111 -0.06072 -0.02692 0.00001 0.01975 0.02261 -0.02307 -0.02350 -0.00208 0.02510 -0.00012 0.01297 0.00002 -0.03451 0.00007 0.00119 0.00010 0.00177 -0.11725 0.00000 -0.00012 -0.00009 0.00016 0.03214 -0.00029 0.00023 0.00012 -0.00107 -0.02117 -0.02560 -0.97017 0.00440 -0.49131 1.11349 -0.88970 -0.16203 -0.00072 0.77971 0.28722 -0.37971 0.35943 -0.51776 0.00001 -0.01145 -0.23979 -0.09767 -0.30730 0.09801 0.00006 0.34485 0.04388 -0.28057 -0.00237 0.26148 0.48863 0.75815 0.70172 -0.15048 -0.00163 0.16840 0.00017 0.01197 0.04877 -0.02720 -0.22759 0.15274 -0.00070 0.08367 0.03552 0.04510 -0.18765 0.00038 0.00476 -0.00019 -0.16714 -0.15180 0.00006 -0.26750 0.04668 -0.00001 0.00187 -0.11101 -0.13822 -0.20309 0.04726 -0.00338 -0.06318 -0.20787 -0.00031 -0.25181 -0.52144 -0.82638 -0.39285 0.00042 -0.82760 -0.93539 0.87981 -0.00060 -0.05139 0.15165 -1.43161 -0.72546 0.03799 -1.39653 1.02220 0.34283 0.08202 0.11156 0.21844 -0.05051 0.00038 0.37421 0.03008 0.64698 -0.11755 -0.33023 -0.03532 -0.31836 -0.82412 -0.27557 0.80198 0.27499 0.11418 -0.08850 -0.05323 0.12085 0.00666 0.00426 -0.00010 -0.01197 0.00195 0.00202 0.00374 0.00208 0.00605 -0.01405 0.00180 -0.00076 -0.00259 -0.00025 0.00794 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13241 0.85926 0.95353 0.90890 0.95960 1.11129 1.33513 0.17726 0.35914 0.47590 1.13241 0.85926 0.95403 0.90855 1.08240 0.99177 1.33096 0.32479 0.20615 0.47372 1.15984 0.83022 0.89077 0.79309 0.87333 1.14499 0.85804 -0.01282 0.28740 0.31457 1.15986 0.83025 0.89253 0.77756 0.82631 1.06660 0.99030 -0.00693 0.26907 0.35154 1.15903 0.83144 0.81908 0.71521 0.94717 0.99292 1.22367 0.16953 0.21491 0.55614 1.15902 0.83145 0.81940 0.71056 1.01093 0.94451 1.21090 0.23223 0.15848 0.55022 1.17439 0.81392 0.77201 0.31334 0.94590 0.76507 0.85092 -0.07887 0.01074 0.21609 1.17438 0.81398 0.77300 0.31423 0.74479 0.96300 0.85351 0.01717 -0.03398 0.21052 1.17429 0.81405 0.74390 0.57008 0.90810 0.93684 0.79501 0.14152 0.17836 0.23517 1.17437 0.81401 0.75746 0.40980 0.91217 0.90624 0.78366 -0.11986 -0.34840 0.21834 1.17432 0.81416 0.74659 0.53491 0.92784 0.91179 0.79614 0.07625 0.09893 0.25165 1.17462 0.81399 0.77721 0.61766 0.75600 0.71156 1.02430 0.05739 0.05626 0.21229 1.17438 0.81410 0.74920 0.55884 0.90527 0.93133 0.77328 0.08893 0.13271 0.26111 1.17438 0.81409 0.76541 0.52090 0.90004 0.92093 0.77488 0.08222 0.21516 0.22878 1.17449 0.81458 0.79571 0.13981 0.86452 0.86114 0.78929 0.00562 0.11523 0.17109 0.50840 0.22320 0.51139 0.23999 0.51472 0.25029 0.51472 0.25029 0.51464 0.25508 0.51137 0.25681 0.49400 0.19507 0.48580 0.17686 0.47322 0.16714 0.49415 0.20255 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 N N N N C C C C C C C C C H H H H H H H H H H -0.272422 -0.264050 -0.139437 -0.157070 -0.629100 -0.627694 0.216477 0.169405 -0.497316 0.492198 -0.332579 -0.201293 -0.389147 -0.396797 0.268519 0.268398 0.248619 0.234992 0.234995 0.230281 0.231819 0.310934 0.337335 0.359638 0.303294 0.00000 1.23536772e+00 -9.84027004e-01 2.38066855e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1400 -2.5011 0.0006 4.0144 -47.0382 -75.5928 -91.9489 -7.6955 -0.0010 -0.0043 24.4884 -4.0662 -20.4223 -7.6955 -0.0010 -0.0043 216.2119 8.1118 0.0174 12.6413 -92.6329 -0.0276 -20.0424 -2.1138 0.0253 -0.0144 -3555.1886 -758.1378 -99.5446 -73.6386 -0.5472 -101.4724 -0.0736 -0.1896 -0.0222 -802.5156 -990.8339 -167.8876 -0.0034 0.0562 23.6642 0 -717.4627949 7.702E-9 1.554E-4 18.2065472,-3.0231026,-15.1834446,-5.7213878,-0.0007754,-0.0031857 C01 [X(C9H10N4O2)] 1.2353677 -0.984027 0.0002381 @ -0.000124237 0.000201865 -0.000000073 0.000305643 0.000057222 0.000000003 -0.000013180 -0.000163844 0.000002460 -0.000259424 0.000189215 -0.000002778 -0.000065327 -0.000041835 0.000010041 -0.000024219 0.000327193 0.000002909 -0.000003015 -0.000396615 -0.000000073 -0.000577251 0.000056484 -0.000000172 0.000275659 0.000102007 0.000000303 -0.000334394 -0.000225852 0.000000421 -0.000007521 0.000111973 -0.000000013 0.000115283 -0.000108413 0.000000049 0.000056085 -0.000016330 0.000000099 0.000657222 0.000120909 -0.000001036 -0.000096991 -0.000324370 -0.000004576 -0.000080719 -0.000041400 -0.000000101 -0.000011792 -0.000024336 -0.000000021 0.000087310 0.000071911 0.000001658 0.000087325 0.000071912 -0.000001619 0.000027446 0.000001884 -0.000000017 -0.000146162 0.000029154 0.000000162 0.000081156 0.000006416 -0.000004965 0.000012899 -0.000043905 -0.000001220 0.000031910 0.000002653 -0.000001483 0.000006293 0.000036102 0.000000040 196.12189999999993 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000248813 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23247.inp" -scrdir="/scratch/" chk=000248813-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248813 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 2 0 0 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| 0.000657 0.000155 0.006621 0.001980 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.965696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.5350141438 170 400 170 54 54 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 0 196.12189999999993 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404590 0.000000 5.357046 6.467170 0.000000 6.770213 7.827120 1.414921 0.000000 8.685010 10.013310 3.557696 2.328311 0.000000 6.765767 8.452775 2.618273 2.403248 2.380714 0.000000 1.421148 2.329103 4.306252 5.710206 7.795532 6.133175 0.000000 2.325072 1.417947 5.127553 6.459029 8.684844 7.262531 1.414061 0.000000 2.518862 3.649610 2.922876 4.332250 6.408071 4.819380 1.389155 2.457325 0.000000 3.774765 4.210511 2.440724 3.685390 5.966287 4.887723 2.411901 2.807263 1.435299 0.000000 3.649109 2.526589 4.925287 6.101535 8.415309 7.350361 2.453459 1.396358 2.891843 2.489534 0.000000 1.485494 1.488195 6.599619 8.010715 10.033516 8.202534 2.317456 2.313896 3.678633 4.675097 3.684393 0.000000 4.184569 3.760045 3.708518 4.773804 7.100967 6.255278 2.778108 2.398259 2.473408 1.424933 1.419529 4.654661 0.000000 5.040584 5.674768 1.320096 2.295050 4.617611 3.938333 3.770248 4.270712 2.529834 1.464382 3.808325 6.077090 2.487083 0.000000 7.303254 8.674656 2.273206 1.348444 1.382024 1.377050 6.433068 7.369547 5.049228 4.713356 7.193931 8.657253 5.938492 3.462178 0.000000 2.848215 4.509832 2.628113 4.008632 5.837343 3.986157 2.181501 3.457714 1.091947 2.196160 3.983757 4.234822 3.463036 2.764055 4.455414 0.000000 4.500599 2.840390 5.882367 6.973939 9.301440 8.371175 3.449056 2.176205 3.984582 3.484185 1.092771 4.228333 2.200601 4.687092 8.130602 5.076510 0.000000 2.121078 2.120973 7.219913 8.623945 10.602870 8.725429 3.047835 3.043474 4.346085 5.359333 4.351001 1.104108 5.339013 6.736319 9.229302 4.827199 4.819071 0.000000 2.121077 2.120972 7.219970 8.624013 10.603011 8.725244 3.047877 3.043517 4.346141 5.359400 4.351058 1.104107 5.339080 6.736393 9.229323 4.827254 4.819123 1.839239 0.000000 5.279621 4.679530 3.998165 4.796063 7.095757 6.615715 3.873926 3.393794 3.460250 2.177252 2.173223 5.691800 1.095910 2.679598 6.074384 4.360939 2.525793 6.355957 6.356028 0.000000 5.964275 6.276228 2.100243 2.468574 4.718420 4.583432 4.618654 4.859331 3.505657 2.207128 4.098397 6.870873 2.679744 1.103990 3.800485 3.856059 4.787624 7.534626 7.534715 2.400709 0.000000 9.290908 10.770388 4.384349 3.270800 1.014430 2.631451 8.504881 9.478311 7.130566 6.822079 9.296323 10.686174 8.015117 5.528395 2.113346 6.454083 10.213891 11.229425 11.229207 8.063909 5.703383 0.000000 9.171274 10.295297 3.859970 2.468716 1.016809 3.280544 8.166216 8.922535 6.781634 6.133944 8.495619 10.454443 7.122470 4.701687 2.051001 6.350849 9.302799 11.046768 11.047027 6.960350 4.561269 1.761768 0.000000 5.749198 7.492759 2.171320 2.543158 3.265146 1.023138 5.165438 6.346850 3.890344 4.143837 6.545351 7.193419 5.554010 3.432577 2.018690 2.997268 7.596316 7.715661 7.715418 6.046726 4.266821 3.634941 4.062578 0.000000 7.432394 9.262409 3.630258 3.334195 2.651319 1.014310 6.933403 8.128295 5.671583 5.856128 8.296658 8.898844 7.240403 4.950271 2.121846 4.755497 9.332744 9.383303 9.383489 7.625801 5.590224 2.498442 3.655645 1.781481 0.000000 C9H10N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:13,11,9,14,12,10,8,7,15,5,6,3,4,2,1/E:(10,11)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25OON2N2NNC3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s3;;;s1;s2s7;s7;s9;s8;s1s2;s10s11;s3s10;s4s5s6;s9;s11;s12;s12;s13;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7320095 0.2281906 0.2019011 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= 5300 LenP2D= 17828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.09D-04 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -717.263326110833 -717.334091377148 -0.070765266315 -717.419137405383 -0.085046028235 -717.429554282162 -0.010416876779 -717.460437695859 -0.030883413698 -717.462299952241 -0.001862256381 -717.462706565256 -0.000406613016 -717.462722687724 -0.000016122468 -717.462728342200 -0.000005654476 -717.462794767161 -0.000066424961 -717.462794619296 0.000000147865 -717.462794933981 -0.000000314685 -717.462794956774 -0.000000022793 -717.462794964253 -0.000000007478 -717.462794964527 -0.000000000274 -717.462794964561 -0.000000000034 -717.462794964575 -0.000000000014 -717.462794965 17 7.142312060433e+02 -3.477405144896e+03 1.145176129744e+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= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147954. 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= 8.03D-15 1.28D-09 XBig12= 1.23D+03 3.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.03D-15 1.28D-09 XBig12= 2.89D+02 2.61D+00. 75 vectors produced by pass 2 Test12= 8.03D-15 1.28D-09 XBig12= 1.41D+00 1.20D-01. 75 vectors produced by pass 3 Test12= 8.03D-15 1.28D-09 XBig12= 1.71D-03 3.89D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.28D-09 XBig12= 2.43D-07 6.37D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.28D-09 XBig12= 1.73D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.28D-09 XBig12= 1.89D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.503 12.437 140.580 0.022 -0.007 57.757 617.750 59.440 300.460 0.054 -0.016 84.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT990.700S 2018-01-26T21:40:10.000+01:00 -18.80757 -18.80546 -14.02056 -14.01328 -14.00508 -13.98097 -10.01426 -10.00457 -9.96452 -9.96419 -9.91205 -9.91184 -9.91006 -9.90361 -9.90352 -1.02326 -0.94025 -0.91601 -0.85525 -0.80621 -0.78330 -0.73485 -0.68922 -0.67931 -0.62203 -0.58003 -0.56034 -0.55192 -0.52257 -0.50429 -0.48712 -0.46474 -0.45706 -0.45566 -0.43377 -0.42915 -0.41383 -0.39273 -0.37691 -0.37154 -0.35537 -0.35402 -0.33511 -0.31305 -0.31289 -0.30783 -0.30420 -0.27819 -0.26667 -0.22994 -0.21921 -0.19005 -0.17247 -0.15651 -0.06301 -0.02847 0.01507 0.03017 0.04093 0.04143 0.05568 0.07152 0.08023 0.10031 0.10511 0.11849 0.12149 0.13217 0.14003 0.15510 0.17054 0.18087 0.18733 0.19561 0.20228 0.21371 0.22647 0.23764 0.24431 0.24788 0.26746 0.28126 0.28527 0.29620 0.30433 0.30443 0.31448 0.33084 0.33633 0.34633 0.35945 0.37207 0.38367 0.38560 0.39361 0.39801 0.40813 0.41330 0.42190 0.43619 0.43707 0.43930 0.45072 0.46116 0.46421 0.47063 0.48574 0.50022 0.50477 0.51547 0.53391 0.56129 0.58328 0.61435 0.62499 0.62530 0.64064 0.64731 0.66756 0.68882 0.71437 0.74879 0.75612 0.76735 0.78356 0.80340 0.81488 0.83156 0.83978 0.87484 0.89589 0.93950 0.94583 0.95610 0.96802 0.98014 1.00231 1.02433 1.05065 1.07596 1.08136 1.11082 1.13479 1.15426 1.16933 1.21005 1.24738 1.29052 1.34795 1.40029 1.42826 1.43386 1.55351 1.74444 1.75707 22.27268 22.36729 22.45736 22.52177 22.56754 22.59637 22.67190 22.71394 22.78153 31.42118 31.47462 31.51793 31.56557 41.53266 41.54582 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 N N N N C C C C C C C C C H H H H H H H H H H -0.272422 -0.264050 -0.139437 -0.157070 -0.629102 -0.627693 0.216477 0.169404 -0.497317 0.492198 -0.332577 -0.201296 -0.389145 -0.396797 0.268519 0.268398 0.248619 0.234993 0.234996 0.230281 0.231819 0.310934 0.337335 0.359639 0.303294 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 N N N N C C C C C C C C C -0.272422 -0.264050 -0.139437 -0.157070 0.019168 0.035239 0.216477 0.169404 -0.228919 0.492198 -0.083958 0.268693 -0.158864 -0.164979 0.268519 0.00000 -1.23434323e+00 -9.85316378e-01 -2.37821078e-04 3.06502649e+02 1.24366412e+01 1.40579748e+02 2.19758174e-02 -6.98976351e-03 5.77565258e+01 -131.3990 -54.9943 -4.2057 -0.0006 -0.0003 0.0006 3.2253 5.3237 41.6796 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 -131.3987 -54.9734 41.6098 60.9334 62.8168 141.5755 187.6694 218.0595 225.0678 261.1524 313.9244 368.4550 368.7395 380.6333 428.8107 438.1962 456.1908 500.0335 543.2623 611.8700 614.3083 641.8783 646.3141 680.0328 712.9625 720.0550 765.0095 786.8305 809.8234 843.9746 888.8374 912.8160 924.6804 946.0357 955.4095 979.9286 997.6915 1041.7390 1053.6716 1065.0844 1114.7579 1119.3205 1138.0865 1187.6650 1251.5197 1259.6352 1341.4227 1365.4711 1386.5976 1451.8276 1474.2779 1486.8165 1494.8381 1512.9277 1579.4485 1585.9260 1605.5425 1622.8755 1625.6020 3007.6280 3035.5234 3083.2450 3139.1415 3180.2066 3186.9847 3490.2695 3566.4003 3686.1711 3721.4477 1.3396 2.3490 4.5304 5.4356 4.0307 5.7600 4.7667 5.8303 3.9048 6.2892 3.3793 1.8615 5.0264 2.2096 3.2098 3.3730 3.6928 1.1574 5.3035 6.6828 4.2630 2.2233 5.4641 9.6776 1.8696 3.2196 6.9106 5.5302 1.3605 10.8095 1.4164 4.5925 1.3495 3.5049 1.5214 4.6078 1.8226 2.0497 3.7200 1.4591 2.3178 1.0364 1.6236 1.8547 1.7098 2.1674 1.9813 1.2935 3.8341 4.7774 2.9040 1.1872 2.0175 3.6686 2.6948 2.2182 6.7034 3.0410 2.4700 1.0533 1.0877 1.1188 1.0895 1.0953 1.0928 1.0486 1.0451 1.0996 1.1049 0.0136 0.0042 0.0046 0.0119 0.0094 0.0680 0.0989 0.1633 0.1165 0.2527 0.1962 0.1489 0.4027 0.1886 0.3477 0.3816 0.4528 0.1705 0.9222 1.4741 0.9479 0.5397 1.3448 2.6368 0.5599 0.9835 2.3829 2.0172 0.5257 4.5364 0.6593 2.2546 0.6798 1.8482 0.8182 2.6070 1.0689 1.3105 2.4333 0.9752 1.6971 0.7650 1.2391 1.5414 1.5779 2.0262 2.1005 1.4210 4.3433 5.9329 3.7188 1.5463 2.6561 4.9475 3.9608 3.2871 10.1809 4.7188 3.8457 5.6139 5.9050 6.2663 6.3253 6.5269 6.5396 7.5265 7.8322 8.8029 9.0154 2.6785 13.3626 3.1790 1.3809 0.8457 15.0831 4.4409 1.6662 0.6436 2.2520 35.6679 221.6616 1.1744 200.2804 15.7648 10.6155 16.3089 42.5529 15.2768 4.8049 15.1699 24.7574 3.5655 0.5188 77.7579 40.1161 20.0741 8.9054 38.5446 20.9864 18.6381 67.3253 12.9627 19.7185 31.8626 173.0251 3.1129 4.2510 3.2461 4.3013 126.4101 0.0030 19.4540 49.6927 80.9993 191.4726 48.4568 4.0755 11.1592 115.5303 209.7240 9.4131 63.7302 564.2901 16.1840 480.3211 18.8673 243.7939 469.5983 156.0265 28.8533 36.3405 10.6709 9.8812 2.1700 30.5985 128.6768 78.3130 43.0110 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.75 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.25 0.00 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