Gaussian 09 GINC-KIMIK2022 CBGUSER 000037197 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30274.inp" -scrdir="/scratch/" chk=000037197.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 7 8 8 8 9 10 10 10 6 7 9 6 9 11 5 6 7 8 12 13 14 15 10 16 17 18 1.3419 1.3623 1.2267 1.4151 1.3891 1.0171 1.3715 1.2869 1.3726 1.4691 1.0798 1.0944 1.0945 1.0947 1.5082 1.0936 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 5 4 4 7 1 1 3 1 1 5 5 5 5 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 11 11 6 7 8 8 3 4 4 5 12 12 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 101.827 127.4849 113.9337 118.5813 101.5259 110.0294 121.163 128.8076 114.8554 118.6923 126.4523 107.9253 116.5367 135.538 110.4302 110.425 111.5505 108.2532 108.0397 108.0314 128.0855 120.7936 111.1206 109.8123 109.7825 109.901 108.9199 109.5574 108.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 9 9 11 11 6 6 11 11 6 6 5 5 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 7 7 6 6 6 6 9 9 9 9 5 5 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 3 4 5 12 1 4 1 4 2 10 2 10 7 8 1 3 1 12 1 12 13 14 15 13 14 15 16 17 18 16 17 18 179.9944 0.0061 -0.0041 -179.9982 -179.9896 -0.0024 -0.0274 179.9598 -0.0013 179.8132 -179.962 -0.1475 0.002 -179.9963 -0.0051 -179.9919 0.0015 179.994 179.9995 -0.0079 -59.9443 59.7505 179.8961 120.0578 -120.2473 -0.1018 118.411 -1.3141 -121.0029 -61.419 178.8559 59.1671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2761 LenP2D= 9894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.66D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.01174 0.01491 0.01664 0.01738 0.01836 0.02132 0.02323 0.02392 0.02693 0.03662 0.07138 0.07419 0.07467 0.07567 0.11945 0.14914 0.16000 0.16003 0.16021 0.16114 0.16198 0.16335 0.16411 0.21875 0.22875 0.25077 0.25358 0.26009 0.29701 0.32709 0.34282 0.34302 0.34339 0.34411 0.34451 0.34782 0.35676 0.36085 0.37485 0.41085 0.44801 0.46823 0.48077 0.50549 0.55971 0.66389 0.93263 RFO step: Lambda=-1.01102183D-06. 1 2 0.00070551 0.00000039 0.00000029 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.69022 2.69752 2.36779 2.62799 2.67806 1.93303 2.70296 2.49638 2.60620 2.83047 2.04818 2.08740 2.08739 2.08368 2.88843 2.08969 2.07686 2.08956 1.79897 2.22556 1.99800 2.05962 1.83207 1.91139 2.10235 2.26945 1.97122 1.99254 2.31943 1.88981 2.02571 2.36767 1.92798 1.92792 1.94432 1.87014 1.89573 1.89576 2.15247 2.16747 1.96324 1.94071 1.89482 1.94408 1.89734 1.88740 1.89859 3.14157 -0.00002 0.00007 -3.14152 3.14105 -0.00055 -0.00101 3.14058 -0.00238 3.13876 3.13969 -0.00236 0.00008 3.14159 -0.00004 3.14156 -0.00009 3.14149 3.14159 -0.00001 -1.03376 1.03223 3.14082 2.10773 -2.10946 -0.00087 2.06241 -0.02412 -2.11423 -1.07873 3.11793 1.02782 -0.00018 -0.00036 0.00020 -0.00012 -0.00009 0.00002 -0.00009 0.00033 0.00032 0.00004 -0.00001 0.00004 0.00004 0.00005 0.00021 0.00005 0.00005 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00014 0.00016 -0.00001 -0.00009 0.00006 0.00003 0.00015 0.00004 -0.00019 0.00004 0.00004 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00003 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00003 -0.00082 -0.00019 0.00007 0.00001 -0.00008 0.00002 -0.00008 0.00032 0.00036 -0.00007 0.00004 0.00006 0.00005 0.00006 0.00036 0.00006 0.00006 0.00006 0.00038 0.00007 0.00000 -0.00008 -0.00033 0.00021 0.00016 -0.00037 0.00029 0.00015 -0.00043 -0.00040 0.00037 0.00004 0.00007 0.00007 -0.00016 0.00003 0.00000 0.00000 0.00016 -0.00006 -0.00011 0.00003 -0.00015 -0.00003 0.00005 0.00006 0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00051 -0.00054 0.00057 -0.00047 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00004 -0.00002 -0.00007 0.00005 -0.00001 -0.00046 -0.00044 -0.00038 0.00060 0.00062 0.00068 0.00004 -0.00077 0.00008 -0.00007 -0.00023 0.00001 -0.00016 0.00009 0.00035 0.00010 -0.00008 0.00004 0.00004 0.00009 0.00041 0.00004 0.00008 0.00004 -0.00028 -0.00005 0.00003 0.00002 0.00036 -0.00078 0.00060 0.00018 -0.00033 -0.00006 0.00039 0.00076 0.00032 -0.00109 0.00021 0.00021 -0.00007 -0.00010 -0.00013 -0.00013 0.00011 -0.00011 -0.00001 -0.00017 -0.00018 -0.00008 0.00012 0.00017 0.00015 -0.00001 -0.00002 0.00001 0.00002 -0.00009 -0.00008 -0.00011 -0.00009 0.00007 -0.00024 0.00008 -0.00022 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00018 0.00011 0.00005 0.00020 0.00012 -0.00098 -0.00091 -0.00093 -0.00067 -0.00060 -0.00063 -0.00078 -0.00097 0.00015 -0.00006 -0.00032 0.00003 -0.00024 0.00042 0.00071 0.00003 -0.00004 0.00010 0.00010 0.00015 0.00077 0.00011 0.00014 0.00010 0.00010 0.00002 0.00003 -0.00005 0.00003 -0.00057 0.00076 -0.00019 -0.00005 0.00008 -0.00004 0.00036 0.00069 -0.00105 0.00028 0.00028 -0.00024 -0.00007 -0.00013 -0.00013 0.00028 -0.00016 -0.00012 -0.00014 -0.00033 -0.00011 0.00017 0.00023 0.00020 0.00001 0.00000 -0.00001 0.00001 -0.00006 -0.00004 -0.00014 -0.00013 0.00057 -0.00078 0.00066 -0.00070 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00023 0.00009 -0.00002 0.00025 0.00011 -0.00144 -0.00135 -0.00132 -0.00007 0.00001 0.00005 2.68944 2.69655 2.36794 2.62792 2.67775 1.93306 2.70273 2.49680 2.60691 2.83050 2.04815 2.08750 2.08749 2.08383 2.88920 2.08979 2.07699 2.08966 1.79907 2.22558 1.99803 2.05957 1.83210 1.91082 2.10310 2.26926 1.97118 1.99262 2.31939 1.89017 2.02640 2.36662 1.92826 1.92820 1.94408 1.87007 1.89560 1.89562 2.15274 2.16731 1.96313 1.94057 1.89449 1.94397 1.89751 1.88763 1.89878 3.14159 -0.00002 0.00006 -3.14151 3.14098 -0.00059 -0.00115 3.14046 -0.00181 3.13798 3.14034 -0.00306 0.00007 -3.14159 -0.00003 3.14155 -0.00008 3.14149 3.14159 -0.00003 -1.03380 1.03246 3.14091 2.10771 -2.10922 -0.00076 2.06097 -0.02547 -2.11555 -1.07880 3.11794 1.02787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000090 0.002685 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.988926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 5 5 7 8 8 8 9 10 10 10 6 7 9 6 9 11 5 6 7 8 12 13 14 15 10 16 17 18 1.4236 1.4275 1.253 1.3907 1.4172 1.0229 1.4303 1.321 1.3791 1.4978 1.0839 1.1046 1.1046 1.1026 1.5285 1.1058 1.099 1.1057 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 6 6 6 9 5 4 4 7 1 1 3 1 1 5 5 5 5 13 13 14 2 2 3 9 9 9 16 16 17 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 7 9 11 11 6 7 8 8 3 4 4 5 12 12 13 14 15 14 15 15 3 10 10 16 17 18 17 18 18 103.0734 127.5152 114.4772 118.0076 104.9698 109.5148 120.4555 130.0297 112.9427 114.164 132.8933 108.278 116.0647 135.6574 110.465 110.4615 111.4014 107.1513 108.6175 108.619 123.3273 124.1871 112.4856 111.1947 108.5653 111.3876 108.7097 108.14 108.7809 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 6 6 9 9 11 11 6 6 11 11 6 6 5 5 4 4 8 8 4 4 4 7 7 7 2 2 2 3 3 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 6 6 7 7 6 6 6 6 9 9 9 9 5 5 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 3 4 5 12 1 4 1 4 2 10 2 10 7 8 1 3 1 12 1 12 13 14 15 13 14 15 16 17 18 16 17 179.999 -0.001 0.0038 -179.9957 179.9687 -0.0313 -0.0577 179.9423 -0.1364 179.8376 179.8908 -0.1352 0.0046 -180.0001 -0.0021 179.9979 -0.0053 179.9941 179.9999 -0.0007 -59.2302 59.1423 179.9558 120.7641 -120.8634 -0.0499 118.1671 -1.382 -121.1363 -61.8066 178.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.318444 0.000000 2.323701 2.352918 0.000000 2.261649 2.995048 2.413058 0.000000 2.211519 4.366567 3.453902 1.371523 0.000000 1.341888 3.011001 1.415121 1.286930 2.059761 0.000000 1.362259 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13228 0.85933 0.95862 0.84866 1.04740 1.19423 1.23434 0.15555 0.31318 0.44599 1.13250 0.85919 0.97844 0.83936 1.34044 1.05717 0.99426 0.42194 0.19480 0.35739 1.15912 0.83117 0.82723 0.70443 0.95700 0.99808 1.18369 0.11135 0.12746 0.48540 1.15975 0.83024 0.89384 0.74765 0.95407 1.10112 0.89981 -0.02342 0.19574 0.27098 1.17432 0.81410 0.77162 0.29974 0.87289 0.91897 0.81994 -0.14123 0.03105 0.23241 1.17424 0.81420 0.79115 0.16701 0.84630 0.84004 0.89627 -0.07689 0.17922 0.16849 1.17429 0.81411 0.76369 0.45377 0.77257 0.92861 0.90896 0.11194 0.12995 0.25704 1.17413 0.81432 0.72726 0.69059 0.90708 0.91501 0.94324 0.17717 0.19102 0.22438 1.17449 0.81421 0.79335 0.21118 0.89451 0.86925 0.74197 0.10741 0.04976 0.15494 1.17415 0.81425 0.72815 0.71003 0.89080 0.93997 0.92975 0.17390 0.25285 0.19563 0.49435 0.17013 0.51225 0.21005 0.50994 0.24262 0.50986 0.24271 0.51323 0.26329 0.51024 0.25323 0.50732 0.22178 0.51048 0.25528 -0.6970 -4.3962 0.0065 4.4511 -45.4378 -61.9975 -58.5605 -8.2115 0.0116 -0.0005 9.8941 -6.6655 -3.2286 -8.2115 0.0116 -0.0005 -4.5322 -12.2707 0.0401 -11.6441 -16.5298 0.0212 3.0418 1.3415 -0.0432 -0.0219 -1661.5905 -418.6196 -69.0052 27.1944 -0.1326 9.2872 0.0663 0.1742 -0.0361 -361.3756 -317.8279 -77.2504 -0.1493 -0.1555 3.2033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.340790 0.000000 2.346077 2.351494 0.000000 2.304652 3.051529 2.485937 0.000000 2.274764 4.481351 3.566096 1.430345 0.000000 1.423604 2.952997 1.390670 1.321027 2.183384 0.000000 1.427466 5.084545 3.517470 2.294743 1.379142 2.232409 0.000000 3.747929 5.420980 4.949084 2.541885 1.497818 3.605012 2.608208 0.000000 3.717253 1.252979 1.417171 3.156695 4.493232 2.518468 4.750138 5.692231 0.000000 4.745111 2.461399 2.449802 4.635246 5.908488 3.800217 5.967241 7.177097 1.528489 0.000000 2.399711 3.238777 1.022913 3.311981 4.162988 2.039391 3.778197 5.625851 2.101475 2.533780 0.000000 2.138222 6.147208 4.436552 3.370759 2.283600 3.244218 1.083852 3.141874 5.739778 6.868145 4.526621 0.000000 4.323343 5.436533 5.255899 2.844765 2.149547 3.998055 3.314064 1.104605 5.844095 7.343333 6.003289 3.890102 0.000000 4.323473 5.434261 5.255407 2.844117 2.149498 3.997694 3.314509 1.104598 5.843118 7.343476 6.003262 3.890917 1.777616 0.000000 4.143270 6.444412 5.725363 3.463710 2.159761 4.339640 2.787368 1.102637 6.610545 8.055026 6.280787 2.924615 1.792661 1.792673 0.000000 4.860237 3.174161 2.757580 5.037452 6.219802 4.094054 6.141552 7.539392 2.186612 1.105815 2.595657 6.971789 7.642691 7.851818 8.361337 0.000000 5.715435 2.582575 3.374317 5.280481 6.638610 4.638689 6.857159 7.796507 2.147978 1.099025 3.604586 7.807935 7.881063 7.875273 8.743190 1.791749 0.000000 4.834788 3.191435 2.738766 5.034520 6.211335 4.079946 6.122385 7.536714 2.188985 1.105749 2.559508 6.948441 7.849628 7.648060 8.354460 1.790779 1.792494 0.000000 3.3530372 0.7274906 0.6023634 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2747 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.91D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.478045192249 -492.306412858310 0.171632333939 -492.665730688201 -0.359317829891 -492.726241990242 -0.060511302041 -492.740205672268 -0.013963682026 -492.743224622750 -0.003018950482 -492.743447473424 -0.000222850674 -492.743461335465 -0.000013862041 -492.743466247263 -0.000004911799 -492.743545329881 -0.000079082617 -492.743545297158 0.000000032723 -492.743545451872 -0.000000154714 -492.743545483174 -0.000000031301 -492.743545490404 -0.000000007231 -492.743545491228 -0.000000000823 -492.743545491283 -0.000000000055 -492.743545491295 -0.000000000013 -492.743545491301 -0.000000000005 -492.743545491 18 4.914787676792e+02 -2.181838360061e+03 6.826088357342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24049898. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74211434e-01 -1.72959553e+00 2.56724531e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013968387 -0.040539013 -0.000023315 -0.016820498 0.040860171 -0.000078963 -0.032137270 -0.008413797 -0.000064806 0.004675919 0.030719132 0.000001433 -0.044042795 0.000198886 0.000000422 0.107960742 0.003923251 -0.000008807 -0.054731258 -0.002367866 0.000030071 -0.011902234 0.004640119 -0.000098686 0.021659752 -0.021017978 0.000173040 0.007035597 -0.003993176 -0.000425806 0.003491735 -0.003681742 -0.000016584 -0.003543067 0.000542296 -0.000000725 0.000390103 0.005654874 0.004150238 0.000397352 0.005593067 -0.004038628 -0.005232236 -0.002057647 0.000003862 0.003769046 -0.006241588 0.005160704 0.001335302 0.002719240 0.000057191 0.003725424 -0.006538230 -0.004820640 0.107960742 0.021058956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.762913803407 -492.762934701830 -0.000020898423 -492.762934027011 0.000000674819 -492.762934945154 -0.000000918143 -492.762934975492 -0.000000030338 -492.762934992408 -0.000000016916 -492.762934992951 -0.000000000543 -492.762934993012 -0.000000000061 -492.762934993019 -0.000000000007 -492.762934993 9 4.905885127801e+02 -2.158382891004e+03 6.715594684213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048072. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.840102 -18.750652 -14.063487 -14.002844 -10.028497 -10.023176 -9.957325 -9.946395 -9.915220 -9.898736 -1.040229 -0.966207 -0.880446 -0.852386 -0.721445 -0.688101 -0.644248 -0.586114 -0.563809 -0.521703 -0.485378 -0.446091 -0.434844 -0.427652 -0.408537 -0.390705 -0.373108 -0.369980 -0.357220 -0.352666 -0.341156 -0.335041 -0.289857 -0.264562 -0.238016 -0.210335 -0.201421 -0.061593 -0.016125 0.022854 0.033680 0.055930 0.091348 0.099562 0.116567 0.126155 0.132792 0.136975 0.147416 0.160915 0.169009 0.175364 0.185502 0.200905 0.232778 0.235679 0.246332 0.250814 0.265249 0.268565 0.271006 0.302723 0.310754 0.325276 0.335087 0.341001 0.367729 0.375202 0.389174 0.418508 0.418717 0.431854 0.461995 0.504988 0.521006 0.547769 0.560988 0.599110 0.625369 0.628693 0.647082 0.721424 0.725135 0.742225 0.764557 0.780177 0.816801 0.838224 0.846022 0.888895 0.905191 0.932927 1.019313 1.024591 1.039479 1.063008 1.081878 1.085672 1.101173 1.208608 1.254227 1.262845 1.346519 1.416053 1.632680 1.708210 22.359866 22.403127 22.410717 22.594156 22.596637 22.652607 31.448915 31.517330 41.475969 41.527881 29.116045 29.117132 22.044601 22.046384 15.956412 15.959116 15.955750 15.956395 15.954911 15.956047 2.354040 2.503997 2.255442 2.145333 1.704723 1.541211 1.615609 1.794337 1.571368 1.853186 1.707120 1.510717 1.297353 1.608737 1.160364 1.610380 1.351895 1.047722 1.789117 1.869602 1.521661 1.691970 1.949777 1.714684 2.011311 2.408775 1.641031 2.128272 1.941916 2.055522 1.379124 2.173936 1.495720 1.523503 1.323043 1.866428 1.055568 1.412827 1.263182 1.558305 1.175038 0.885821 1.367873 2.050535 1.255639 1.230412 1.319380 1.160686 1.577203 1.747343 1.247927 1.881488 1.746183 1.256942 1.766495 1.948517 2.510555 1.402864 2.727701 1.520170 2.708488 2.365639 2.824106 2.270838 3.236526 2.110955 2.220000 2.912881 2.140478 2.114883 2.225731 2.638526 2.775763 2.525102 2.656985 2.381990 2.653991 2.873631 2.754875 2.736094 3.095122 2.938992 2.757640 2.765266 2.532225 2.523186 2.653925 2.672443 2.932514 2.665736 2.596961 2.726418 3.808224 3.974643 5.082109 5.299712 57.403556 57.399477 57.404363 57.401153 57.388958 57.384353 80.074654 80.070095 105.845961 105.846741 4.905885127801D+02 PT452.900S Thu May 4 14:00:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.189574 -0.175492 -0.384929 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104 105 106 107 108 109 110 111 112 113 114 115 116 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13244 0.85924 0.96031 0.88809 1.00808 1.16281 1.23688 0.20251 0.34751 0.46999 1.13256 0.85913 0.98108 0.85477 1.33231 1.04469 0.99084 0.42559 0.20577 0.36214 1.15913 0.83117 0.82755 0.71209 0.95542 0.99798 1.17921 0.10047 0.14178 0.48002 1.15984 0.83024 0.89298 0.77687 0.91260 1.09626 0.89668 -0.01453 0.23744 0.28995 1.17443 0.81417 0.76966 0.33183 0.84561 0.90444 0.81075 -0.13026 0.00872 0.23439 1.17439 0.81428 0.79135 0.19792 0.84062 0.80719 0.87492 -0.07382 0.16796 0.18285 1.17441 0.81415 0.76470 0.47149 0.74794 0.92450 0.88631 0.10564 0.12305 0.26241 1.17417 0.81435 0.72547 0.70982 0.89564 0.90507 0.93919 0.17479 0.19107 0.22718 1.17459 0.81420 0.79511 0.24179 0.87792 0.85298 0.73165 0.10068 0.04333 0.16100 1.17419 0.81430 0.72531 0.72343 0.87919 0.93454 0.92666 0.17019 0.24426 0.20118 0.48953 0.17116 0.50934 0.21497 0.50570 0.24770 0.50570 0.24766 0.50936 0.27040 0.50450 0.25475 0.50461 0.22414 0.50482 0.25654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.267863 -0.188886 -0.384802 -0.078323 0.236259 0.222323 -0.274604 -0.756731 0.206743 -0.793247 0.339319 0.275687 0.246596 0.246642 0.220244 0.240744 0.271255 0.238643 0.00000 -8.26137471e-02 -1.67640145e+00 3.47717037e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2100 -4.2610 0.0088 4.2662 -42.1974 -62.4147 -59.1781 -8.9417 0.0264 0.0031 12.3994 -7.8180 -4.5814 -8.9417 0.0264 0.0031 -1.2761 -12.7601 0.0854 -11.6139 -18.7759 0.0669 3.4962 1.0386 -0.0465 -0.0252 -1706.1905 -427.3381 -70.2741 25.3775 0.0323 15.3669 0.0289 0.1933 -0.1255 -373.5083 -336.0528 -78.9572 -0.1505 -0.1852 5.2711 0 -492.762935 9.927E-9 1.587E-4 9.2186371,-5.8124858,-3.4061513,-6.6479462,0.019617,0.0023276 C01 [X(C6H8N2O2)] -0.0826137 -1.6764014 0.0034772 @ -0.000202396 0.000201540 0.000000642 -0.000017622 0.000198196 0.000071770 -0.000065127 0.000044807 0.000032616 -0.000200026 0.000190191 0.000003102 -0.000051539 0.000433964 0.000003495 0.000112114 -0.000384489 0.000004314 0.000580849 -0.000510060 -0.000006384 0.000028955 -0.000036608 0.000000187 -0.000236473 -0.000138722 -0.000175356 0.000207456 -0.000135878 0.000050827 0.000011960 -0.000021807 0.000006076 -0.000064948 0.000090469 -0.000000945 -0.000017870 0.000038772 0.000022724 -0.000019624 0.000037842 -0.000023039 -0.000040804 -0.000033697 0.000000638 -0.000004539 -0.000018423 0.000044959 0.000003427 0.000063128 -0.000000698 -0.000023794 -0.000019225 -0.000034928 132.07639999999998 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000037197 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6142.inp" -scrdir="/scratch/" chk=000037197-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 000037197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000616 0.000161 0.033863 0.009938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.600554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.4719842002 116 272 116 37 37 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.340790 0.000000 2.346078 2.351494 0.000000 2.304653 3.051530 2.485937 0.000000 2.274764 4.481350 3.566095 1.430345 0.000000 1.423604 2.952997 1.390670 1.321027 2.183384 0.000000 1.427465 5.084545 3.517469 2.294743 1.379142 2.232408 0.000000 3.747929 5.420980 4.949084 2.541885 1.497819 3.605012 2.608208 0.000000 3.717253 1.252978 1.417171 3.156695 4.493232 2.518468 4.750138 5.692230 0.000000 4.745111 2.461399 2.449802 4.635245 5.908487 3.800216 5.967240 7.177096 1.528489 0.000000 2.399711 3.238777 1.022913 3.311981 4.162988 2.039390 3.778196 5.625850 2.101475 2.533780 0.000000 2.138222 6.147208 4.436552 3.370760 2.283600 3.244218 1.083852 3.141874 5.739778 6.868145 4.526621 0.000000 4.323343 5.436534 5.255899 2.844766 2.149548 3.998056 3.314065 1.104605 5.844095 7.343333 6.003289 3.890102 0.000000 4.323473 5.434261 5.255407 2.844117 2.149498 3.997694 3.314509 1.104597 5.843117 7.343475 6.003261 3.890916 1.777616 0.000000 4.143269 6.444412 5.725362 3.463710 2.159761 4.339640 2.787368 1.102638 6.610545 8.055026 6.280786 2.924614 1.792662 1.792673 0.000000 4.860237 3.174161 2.757580 5.037452 6.219801 4.094054 6.141551 7.539391 2.186612 1.105815 2.595657 6.971789 7.642691 7.851818 8.361337 0.000000 5.715435 2.582574 3.374318 5.280481 6.638610 4.638689 6.857159 7.796507 2.147978 1.099025 3.604587 7.807935 7.881064 7.875273 8.743190 1.791749 0.000000 4.834788 3.191435 2.738766 5.034520 6.211334 4.079945 6.122385 7.536714 2.188985 1.105749 2.559509 6.948441 7.849629 7.648059 8.354460 1.790779 1.792494 0.000000 C6H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,10,7,5,9,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.2,9.1/rA:18OO1NN2C3C3C3CC3CHHHHHHHH/rB:;;;s4;s1s3s4;s1s5;s5;s2s3;s9;s3;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 3.3530364 0.7274907 0.6023635 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= 2926 NPrTT= 15112 LenC2= 2747 LenP2D= 9790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.91D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.506259889967 -492.287796254758 0.218463635209 -492.676730741686 -0.388934486928 -492.744333533723 -0.067602792037 -492.757638291606 -0.013304757883 -492.762564466434 -0.004926174828 -492.762845504298 -0.000281037864 -492.762859893725 -0.000014389427 -492.762866346591 -0.000006452866 -492.762933580467 -0.000067233876 -492.762933402663 0.000000177804 -492.762933734456 -0.000000331793 -492.762933751676 -0.000000017220 -492.762933771039 -0.000000019363 -492.762933771799 -0.000000000760 -492.762933771855 -0.000000000056 -492.762933771861 -0.000000000006 -492.762933771859 0.000000000002 -492.762933772 18 4.905884888382e+02 -2.158382821799e+03 6.715594149891e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048264. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24040027. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.13D-15 1.75D-09 XBig12= 1.92D+02 1.07D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.13D-15 1.75D-09 XBig12= 9.47D+01 1.53D+00. 54 vectors produced by pass 2 Test12= 5.13D-15 1.75D-09 XBig12= 3.88D-01 8.75D-02. 54 vectors produced by pass 3 Test12= 5.13D-15 1.75D-09 XBig12= 2.95D-04 2.40D-03. 38 vectors produced by pass 4 Test12= 5.13D-15 1.75D-09 XBig12= 3.47D-08 2.75D-05. 7 vectors produced by pass 5 Test12= 5.13D-15 1.75D-09 XBig12= 2.51D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 5.13D-15 1.75D-09 XBig12= 3.74D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.258 2.031 86.515 0.034 -0.016 46.320 187.794 12.186 197.022 0.045 -0.053 69.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.400S Thu May 4 14:02:49 2017 -18.84010 -18.75065 -14.06349 -14.00285 -10.02850 -10.02317 -9.95733 -9.94640 -9.91522 -9.89874 -1.04023 -0.96621 -0.88045 -0.85239 -0.72145 -0.68810 -0.64425 -0.58611 -0.56381 -0.52170 -0.48538 -0.44609 -0.43485 -0.42765 -0.40854 -0.39071 -0.37311 -0.36998 -0.35722 -0.35267 -0.34116 -0.33504 -0.28986 -0.26457 -0.23802 -0.21033 -0.20142 -0.06159 -0.01613 0.02285 0.03368 0.05593 0.09135 0.09956 0.11656 0.12615 0.13279 0.13698 0.14742 0.16092 0.16901 0.17537 0.18548 0.20091 0.23278 0.23567 0.24633 0.25082 0.26525 0.26856 0.27100 0.30272 0.31075 0.32527 0.33508 0.34099 0.36773 0.37520 0.38917 0.41850 0.41871 0.43185 0.46199 0.50499 0.52101 0.54776 0.56099 0.59911 0.62537 0.62869 0.64708 0.72142 0.72514 0.74222 0.76456 0.78018 0.81680 0.83823 0.84601 0.88889 0.90519 0.93293 1.01931 1.02458 1.03948 1.06301 1.08188 1.08567 1.10117 1.20860 1.25423 1.26284 1.34651 1.41605 1.63267 1.70822 22.35986 22.40312 22.41072 22.59415 22.59664 22.65260 31.44892 31.51732 41.47597 41.52789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.267862 -0.188865 -0.384788 -0.078290 0.236226 0.222299 -0.274591 -0.756699 0.206702 -0.793238 0.339319 0.275698 0.246589 0.246635 0.220232 0.240738 0.271256 0.238639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.267862 -0.188865 -0.045469 -0.078290 0.236226 0.222299 0.001107 -0.043243 0.206702 -0.042605 0.00000 -5.74478558e-03 -1.67842267e+00 4.20432903e-03 1.26258027e+02 2.03138494e+00 8.65152326e+01 3.39417024e-02 -1.55274710e-02 4.63200725e+01 -55.9264 -16.0919 -5.7901 -0.4932 0.0011 0.0011 0.0011 32.0380 82.3957 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 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 -55.9118 31.8636 82.3930 115.0783 126.1030 217.3323 272.6896 328.4298 338.1166 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