Gaussian 09 GINC-KIMIK2131 CBGUSER 000035514 EM64L-G09RevD.01 5-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 150.0718 0 1 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20642.inp" -scrdir="/scratch/" chk=000035514.chk nprocshared=8 mem=31GB #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 000035514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 8 9 11 7 8 9 8 11 17 9 11 18 10 12 13 14 15 16 1.2331 1.2328 1.2311 1.4579 1.4106 1.4093 1.3935 1.3881 1.0162 1.3946 1.3884 1.0162 1.5148 1.0956 1.0957 1.0949 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 8 11 9 9 11 4 4 4 10 10 12 1 1 4 2 2 4 7 7 7 14 14 15 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 9 9 11 17 17 11 18 18 10 12 13 12 13 13 4 5 5 4 6 6 14 15 16 15 16 16 5 6 6 117.7697 117.7571 124.4732 126.235 116.8476 116.9174 126.3367 116.7886 116.8747 111.482 109.5455 109.58 109.4268 109.4633 107.2468 124.1802 121.3702 114.4496 124.646 121.0332 114.3207 111.182 111.1802 110.4079 107.6592 108.1399 108.1448 122.911 122.9042 114.1848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 17 17 8 8 17 17 11 11 18 18 9 9 18 18 4 4 4 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 13 10 12 13 1 5 1 5 2 6 2 6 1 4 1 4 3 6 3 6 2 4 2 4 3 5 3 5 14 15 16 14 15 16 14 15 16 89.9984 -148.7363 -31.3362 -90.0076 31.2577 148.6577 -0.1217 179.9383 179.8848 -0.0553 0.1583 -179.9273 -179.8482 0.0662 -179.9199 0.022 0.0499 179.9918 179.9541 -0.0041 -0.0157 -179.9739 179.8714 -0.0464 -0.0741 -179.9919 -179.9408 0.0175 0.0047 179.963 -59.9867 59.9509 179.9846 178.6789 -61.3835 58.6502 61.4158 -178.6466 -58.6129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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= 3240 NPrTT= 16905 LenC2= 3093 LenP2D= 11263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.00926 0.01287 0.01537 0.01655 0.01755 0.01800 0.01812 0.01821 0.01846 0.04370 0.04441 0.04702 0.05627 0.05873 0.09441 0.12778 0.15721 0.16000 0.16000 0.16003 0.16280 0.22061 0.23376 0.23637 0.24249 0.24985 0.24999 0.25047 0.25312 0.29156 0.33997 0.34160 0.34182 0.34249 0.34291 0.34473 0.40931 0.42023 0.44699 0.44926 0.44952 0.46455 0.47387 0.47892 0.83278 0.89631 0.89867 RFO step: Lambda=-1.14851956D-06. 1 2 0.00072893 0.00000097 0.00000210 0.00000194 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 A30 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 2.37266 2.37268 2.36863 2.82056 2.67329 2.67319 2.66642 2.65620 1.93257 2.66649 2.65601 1.93257 2.90957 2.08199 2.08200 2.08512 2.08513 2.08757 2.05772 2.05781 2.16709 2.21651 2.02687 2.03981 2.21647 2.02670 2.04001 1.95632 1.86198 1.86200 1.93334 1.93333 1.91414 2.15460 2.12796 2.00061 2.15463 2.12786 2.00068 1.93738 1.93740 1.90981 1.90766 1.88505 1.88505 2.15909 2.15929 1.96480 1.55303 -2.61111 -0.56602 -1.55405 0.56500 2.61008 0.02163 -3.12669 3.12636 -0.02196 -0.02102 3.12656 -3.12575 0.02183 -3.13846 0.00975 0.00149 -3.13349 -3.14158 0.00112 0.00166 -3.13882 3.13803 -0.00945 -0.00196 3.13374 3.14142 -0.00128 -0.00178 3.13870 -1.06279 1.06269 3.14155 -3.14029 -1.01481 1.06404 1.01474 3.14022 -1.06411 -0.00022 -0.00023 -0.00020 -0.00020 0.00007 0.00008 0.00011 0.00001 -0.00003 0.00011 0.00005 -0.00003 -0.00002 0.00002 0.00002 0.00007 0.00006 -0.00003 -0.00004 -0.00004 0.00008 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00006 0.00004 0.00003 -0.00007 0.00004 0.00004 -0.00008 0.00005 0.00004 0.00010 -0.00008 -0.00006 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00010 0.00008 -0.00010 0.00009 0.00008 -0.00008 0.00007 -0.00008 0.00011 -0.00007 0.00010 -0.00009 -0.00003 0.00004 -0.00001 0.00006 -0.00010 0.00005 -0.00008 0.00007 0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 0.00005 0.00002 0.00003 -0.00030 -0.00030 0.00001 -0.00119 0.00049 0.00038 0.00005 0.00002 -0.00001 0.00016 -0.00002 -0.00001 0.00028 0.00011 0.00011 0.00011 0.00011 -0.00004 -0.00001 -0.00001 0.00004 0.00017 0.00013 -0.00030 0.00018 0.00010 -0.00028 0.00071 0.00053 0.00054 -0.00031 -0.00031 -0.00116 -0.00021 0.00037 -0.00015 -0.00015 0.00033 -0.00017 0.00016 0.00016 0.00045 -0.00060 -0.00009 -0.00009 -0.00001 0.00003 -0.00003 0.00044 0.00084 0.00003 -0.00052 -0.00012 -0.00094 -0.00211 0.00186 -0.00109 0.00289 0.00145 -0.00167 0.00042 -0.00270 0.00204 -0.00187 0.00188 -0.00203 -0.00036 0.00073 -0.00019 0.00089 -0.00164 0.00143 -0.00136 0.00171 0.00059 -0.00049 0.00031 -0.00077 0.00028 -0.00027 0.00001 -0.00065 -0.00121 -0.00093 0.00122 0.00067 0.00095 -0.00008 -0.00008 -0.00024 0.00017 -0.00015 -0.00005 0.00014 -0.00002 -0.00006 0.00007 0.00009 -0.00005 -0.00037 -0.00002 -0.00001 0.00011 0.00011 -0.00008 -0.00016 -0.00015 0.00031 -0.00001 -0.00002 0.00002 0.00001 0.00007 -0.00007 -0.00033 0.00008 0.00010 0.00018 0.00017 -0.00021 0.00030 -0.00014 -0.00016 0.00031 -0.00012 -0.00019 0.00011 0.00009 0.00030 -0.00027 -0.00012 -0.00012 0.00004 -0.00008 0.00003 0.00011 0.00018 0.00003 0.00011 0.00019 0.00003 -0.00059 -0.00074 -0.00060 -0.00076 0.00086 0.00065 0.00088 0.00067 0.00020 0.00035 -0.00010 0.00005 -0.00055 0.00010 -0.00024 0.00040 -0.00035 -0.00014 -0.00011 0.00009 0.00044 -0.00021 0.00020 -0.00045 0.00010 -0.00011 -0.00001 0.00010 -0.00011 -0.00002 0.00012 -0.00008 0.00001 -0.00037 -0.00038 -0.00023 -0.00102 0.00034 0.00033 0.00019 0.00000 -0.00007 0.00023 0.00006 -0.00006 -0.00008 0.00010 0.00009 0.00022 0.00022 -0.00013 -0.00016 -0.00016 0.00035 0.00016 0.00011 -0.00027 0.00019 0.00017 -0.00035 0.00038 0.00062 0.00064 -0.00013 -0.00012 -0.00137 0.00010 0.00023 -0.00031 0.00016 0.00021 -0.00036 0.00027 0.00025 0.00076 -0.00088 -0.00021 -0.00021 0.00004 -0.00005 0.00001 0.00055 0.00102 0.00005 -0.00041 0.00007 -0.00090 -0.00270 0.00112 -0.00169 0.00213 0.00231 -0.00102 0.00130 -0.00203 0.00224 -0.00152 0.00177 -0.00198 -0.00090 0.00082 -0.00043 0.00129 -0.00199 0.00129 -0.00147 0.00181 0.00103 -0.00070 0.00051 -0.00122 0.00038 -0.00038 0.00000 -0.00056 -0.00132 -0.00095 0.00135 0.00059 0.00097 2.37229 2.37230 2.36840 2.81953 2.67363 2.67352 2.66661 2.65620 1.93251 2.66672 2.65607 1.93251 2.90949 2.08209 2.08209 2.08534 2.08534 2.08744 2.05756 2.05765 2.16744 2.21667 2.02698 2.03954 2.21666 2.02686 2.03966 1.95670 1.86259 1.86264 1.93322 1.93321 1.91277 2.15469 2.12819 2.00030 2.15479 2.12807 2.00032 1.93765 1.93765 1.91057 1.90678 1.88484 1.88483 2.15912 2.15925 1.96481 1.55358 -2.61008 -0.56597 -1.55446 0.56507 2.60918 0.01893 -3.12557 3.12467 -0.01983 -0.01871 3.12554 -3.12445 0.01980 -3.13621 0.00823 0.00327 -3.13547 3.14070 0.00195 0.00123 -3.13752 3.13604 -0.00816 -0.00343 3.13555 -3.14074 -0.00198 -0.00128 3.13748 -1.06241 1.06231 3.14155 -3.14085 -1.01613 1.06310 1.01609 3.14081 -1.06314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000071 0.002853 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008982e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 8 9 11 7 8 9 8 11 17 9 11 18 10 12 13 14 15 16 1.2556 1.2556 1.2534 1.4926 1.4146 1.4146 1.411 1.4056 1.0227 1.411 1.4055 1.0227 1.5397 1.1017 1.1017 1.1034 1.1034 1.1047 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 8 8 8 11 9 9 11 4 4 4 10 10 12 1 1 4 2 2 4 7 7 7 14 14 15 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 9 9 11 17 17 11 18 18 10 12 13 12 13 13 4 5 5 4 6 6 14 15 16 15 16 16 5 6 6 117.8989 117.9038 124.1651 126.9965 116.1309 116.8725 126.9945 116.1212 116.8842 112.0889 106.6835 106.6849 110.7725 110.7717 109.672 123.4494 121.9229 114.6266 123.451 121.9175 114.6306 111.0039 111.0048 109.4242 109.3009 108.0053 108.0052 123.7067 123.7183 112.575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 8 8 8 9 9 9 7 7 9 9 7 7 8 8 11 11 17 17 8 8 17 17 11 11 18 18 9 9 18 18 4 4 4 12 12 12 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 13 10 12 13 1 5 1 5 2 6 2 6 1 4 1 4 3 6 3 6 2 4 2 4 3 5 3 5 14 15 16 14 15 16 14 15 88.982 -149.6053 -32.4307 -89.0406 32.3722 149.5468 1.2391 -179.1461 179.127 -1.2583 -1.2046 179.1385 -179.0924 1.2507 -179.8203 0.5584 0.0856 -179.5357 180.0006 0.0643 0.0954 -179.8409 179.7958 -0.5415 -0.1125 179.5503 -180.0098 -0.0735 -0.1022 179.8341 -60.8931 60.8878 179.9976 -179.9255 -58.1445 60.9653 58.1405 179.9214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 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-0.12319 0.40739 -0.16421 0.28376 0.11893 0.07842 -0.15543 0.05383 -0.00309 -0.24625 -0.03818 0.19976 0.27155 -0.01387 -0.04397 1.15978 0.32844 2.53588 -0.16045 1.21370 -0.24375 -0.11402 -0.76956 -0.76567 0.00126 0.43339 0.03283 -0.12562 -0.03750 -0.38499 0.69659 -0.09028 -0.66213 1.07397 -0.13316 0.16550 -0.02119 -0.08445 -0.00177 0.02077 0.01145 -0.02229 0.01008 -0.03499 -0.05021 -0.02995 0.01553 -0.00668 0.01657 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13249 0.85920 0.97395 0.84518 1.25255 1.09273 1.05119 0.38845 0.25162 0.37657 1.13249 0.85920 0.97396 0.84490 1.25504 1.09022 1.05140 0.39018 0.24969 0.37654 1.13248 0.85921 0.97446 0.83930 1.03917 1.30955 1.04911 0.20442 0.44203 0.37109 1.15916 0.83106 0.82833 0.67486 0.99210 0.95596 1.16116 0.12930 0.02728 0.43628 1.15910 0.83114 0.83093 0.69743 0.98210 1.00066 1.17459 0.07680 0.17462 0.45865 1.15910 0.83114 0.83093 0.69817 0.98202 1.00019 1.17440 0.07786 0.17511 0.45911 1.17424 0.81430 0.73598 0.61315 0.73531 1.00111 0.93302 0.03557 0.16207 0.12150 1.17440 0.81444 0.79396 0.10712 0.85870 0.87657 0.79385 0.08287 0.09119 0.15116 1.17440 0.81444 0.79400 0.10682 0.85815 0.87727 0.79379 0.08343 0.09040 0.15113 1.17419 0.81437 0.72746 0.66702 0.91747 0.94147 0.87646 0.19311 0.22869 0.13345 1.17438 0.81444 0.79405 0.11064 0.88517 0.86049 0.79444 0.06383 0.20106 0.14654 0.51199 0.23650 0.51188 0.23632 0.51286 0.24758 0.51286 0.24771 0.51245 0.25809 0.48196 0.13837 0.48201 0.13849 -1.0879 -0.0165 0.0001 1.0880 -69.0406 -72.0379 -62.4174 -0.0348 -1.0197 -0.0043 -1.2086 -4.2059 5.4145 -0.0348 -1.0197 -0.0043 -50.3437 -0.2092 -4.4499 40.4346 0.0428 -8.3590 4.1878 -0.0050 4.2873 0.0079 -1442.4686 -730.4919 -128.5107 0.0680 -1.9565 -0.1835 -0.0133 13.0680 0.0045 -300.4338 -237.5858 -127.5051 -0.0012 3.0053 0.0058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.703907 0.000000 4.678200 4.678214 0.000000 2.352805 2.352786 4.104464 0.000000 2.332582 4.054633 2.345678 2.378172 0.000000 4.054704 2.332562 2.345712 2.378212 2.338364 0.000000 2.818326 2.818411 5.596904 1.492575 3.750236 3.750307 0.000000 1.255558 3.651877 3.662171 1.414644 1.411009 2.799478 2.490975 0.000000 3.651850 1.255568 3.662195 1.414593 2.799399 1.411044 2.490996 2.499979 0.000000 3.472313 3.473143 6.324015 2.515304 4.521838 4.522236 1.539679 3.317688 3.318268 0.000000 3.649578 3.649460 1.253427 2.851046 1.405601 1.405498 4.343479 2.520644 2.520562 5.111495 0.000000 3.794313 2.433513 6.012527 2.094229 4.436458 3.933113 1.101741 3.325342 2.559934 2.188077 4.783353 0.000000 2.433809 3.794144 6.012504 2.094251 3.933187 4.436404 1.101747 2.560178 3.325151 2.188071 4.783373 1.801367 0.000000 3.042625 4.210963 6.230941 2.796439 4.299378 4.764281 2.192251 3.131755 3.783261 1.103399 5.076188 3.107142 2.532165 0.000000 4.210014 3.043891 6.230931 2.796413 4.763749 4.299901 2.192264 3.782542 3.132592 1.103402 5.076139 2.532214 3.107150 1.799949 0.000000 4.223457 4.224119 7.396145 3.460131 5.537743 5.538063 2.173074 4.256299 4.256731 1.104696 6.170046 2.526793 2.526806 1.786446 1.786448 0.000000 2.529635 5.077292 2.566754 3.296209 1.022675 3.268019 4.557701 2.075542 3.822000 5.264202 2.078719 5.321899 4.571757 4.880495 5.588807 6.248255 0.000000 5.077359 2.529419 2.567044 3.296162 3.268106 1.022672 4.557658 3.822073 2.075466 5.264623 2.078749 4.571481 5.321705 5.589438 4.881115 6.248563 4.120134 0.000000 1.7494772 0.9371267 0.6483063 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= 121 121 121 121 121 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 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= 3240 NPrTT= 16905 LenC2= 3081 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.86D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.636489760129 -583.094364580953 0.542125179176 -583.676225983613 -0.581861402659 -584.032337229944 -0.356111246331 -584.032316949057 0.000020280887 -584.033123013998 -0.000806064941 -584.033188926452 -0.000065912453 -584.033216463821 -0.000027537369 -584.033220979800 -0.000004515980 -584.033201790446 0.000019189355 -584.033202042933 -0.000000252487 -584.033202017632 0.000000025300 -584.033202142103 -0.000000124471 -584.033202163403 -0.000000021300 -584.033202164202 -0.000000000799 -584.033202164254 -0.000000000051 -584.033202164279 -0.000000000025 -584.033202164 17 5.821241124530e+02 -2.640727448555e+03 8.375723506206e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083713. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.27999700e-01 -6.50484526e-03 4.44652649e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.018467878 -0.026601042 -0.002481829 -0.019647151 0.026529767 -0.002665859 0.036655880 -0.000058744 0.004761710 0.006654236 0.000168280 -0.005328827 -0.000061265 -0.000203356 0.000103778 0.000249468 -0.000405240 0.000135541 -0.015740418 -0.000014634 -0.006135161 0.007329228 0.016744596 0.001303834 0.009505249 -0.016662328 0.001638819 -0.003129632 -0.000031082 0.010296549 -0.009529784 0.000501975 -0.001374376 0.003577171 0.005124631 -0.002677862 0.003597086 -0.005049571 -0.002594814 0.000355390 -0.005915825 0.002515142 0.000350369 0.005898277 0.002504556 -0.006231427 0.000005371 -0.000680847 0.002285039 -0.004491546 0.000342578 0.002248439 0.004460473 0.000337070 0.036655880 0.009675920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.038475948527 -584.038523333209 -0.000047384681 -584.038520357833 0.000002975376 -584.038524045422 -0.000003687589 -584.038524071901 -0.000000026479 -584.038524087659 -0.000000015758 -584.038524089625 -0.000000001966 -584.038524089711 -0.000000000086 -584.038524089721 -0.000000000010 -584.038524090 9 5.815470886905e+02 -2.624587286550e+03 8.299066912632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082836. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.780186 -18.779471 -18.779469 -14.087249 -14.082701 -14.082687 -10.079891 -10.077058 -10.077047 -9.956187 -9.902126 -1.033077 -1.000821 -1.000021 -0.922090 -0.884220 -0.874562 -0.716443 -0.653761 -0.651368 -0.612088 -0.583951 -0.548816 -0.487079 -0.476431 -0.447523 -0.416840 -0.415088 -0.409525 -0.401210 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13253 0.85916 0.97621 0.85575 1.24050 1.08494 1.05138 0.39209 0.26220 0.38374 1.13253 0.85916 0.97621 0.85575 1.24075 1.08467 1.05139 0.39231 0.26200 0.38374 1.13254 0.85916 0.97806 0.85015 1.02158 1.30382 1.04968 0.21173 0.44273 0.37711 1.15922 0.83104 0.82886 0.69053 0.98393 0.94990 1.15287 0.14186 0.02958 0.43606 1.15914 0.83114 0.82942 0.71274 0.97105 0.99514 1.16985 0.08162 0.18055 0.46308 1.15914 0.83114 0.82943 0.71270 0.97111 0.99512 1.16983 0.08180 0.18032 0.46305 1.17433 0.81428 0.73797 0.62926 0.70918 0.99757 0.92482 0.03444 0.15298 0.12416 1.17446 0.81446 0.79453 0.12698 0.84765 0.86900 0.78644 0.08286 0.08460 0.15609 1.17446 0.81446 0.79453 0.12698 0.84762 0.86904 0.78644 0.08298 0.08450 0.15610 1.17423 0.81440 0.72654 0.67956 0.90919 0.93793 0.86689 0.19020 0.22798 0.13558 1.17445 0.81446 0.79445 0.13287 0.87430 0.84675 0.78490 0.05342 0.19993 0.15086 0.50936 0.24288 0.50936 0.24288 0.50896 0.25259 0.50896 0.25264 0.50813 0.26403 0.47956 0.14212 0.47956 0.14211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C H H H H H H H -0.238495 -0.238517 -0.226550 -0.203850 -0.393720 -0.393641 -0.298996 0.262929 0.262891 -0.662495 0.173608 0.247754 0.247753 0.238442 0.238400 0.227845 0.378318 0.378326 0.00000 -4.58404992e-01 3.22510723e-04 1.99719369e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1651 0.0008 0.0508 1.1663 -69.0846 -72.2501 -62.7070 -0.0003 -1.1840 -0.0006 -1.0707 -4.2362 5.3069 -0.0003 -1.1840 -0.0006 -55.0434 -0.0070 -3.9868 40.3302 0.0905 -7.5667 3.4116 0.0157 4.4986 0.0088 -1495.0560 -739.4387 -131.6585 0.2746 -3.4862 0.0329 -0.0081 14.3343 0.0055 -308.1859 -245.5454 -129.4233 0.0093 3.2010 0.0463 0 -584.0385241 7.381E-9 1.695E-4 -0.7960236,-3.1495136,3.9455372,-0.000187,-0.8803062,-0.0004305 C01 [X(C5H7N3O3)] -0.458405 0.0003225 0.0199719 @ 0.000083032 0.000196052 0.000215819 0.000091585 -0.000201928 0.000173269 -0.000204809 0.000011447 0.000040137 -0.000139520 -0.000017238 0.000246789 0.000053080 0.000030360 0.000164199 0.000014866 0.000008334 0.000136789 0.000353042 0.000000033 0.000213013 -0.000195586 -0.000351791 -0.000516004 -0.000208613 0.000377343 -0.000410729 -0.000079451 0.000001059 -0.000319524 0.000300438 -0.000048903 -0.000079133 -0.000052459 -0.000038850 -0.000080946 -0.000052566 0.000039835 -0.000080011 0.000002649 -0.000019067 0.000083857 0.000003080 0.000018650 0.000082424 0.000017543 -0.000000168 0.000069403 -0.000000184 0.000035685 0.000030029 0.000013874 -0.000040851 0.000030619 150.0718 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035514 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H7N3O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.0718 0 1 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21285.inp" -scrdir="/scratch/" chk=000035514-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 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| 0.000510 0.000168 0.005507 0.001289 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.066300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 629.0949610647 124 292 124 41 41 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 0 150.0718 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.703908 0.000000 4.678199 4.678214 0.000000 2.352805 2.352786 4.104463 0.000000 2.332582 4.054634 2.345677 2.378172 0.000000 4.054705 2.332562 2.345711 2.378212 2.338364 0.000000 2.818326 2.818411 5.596904 1.492575 3.750237 3.750308 0.000000 1.255558 3.651877 3.662171 1.414644 1.411009 2.799479 2.490976 0.000000 3.651851 1.255568 3.662195 1.414593 2.799400 1.411045 2.490996 2.499979 0.000000 3.472314 3.473143 6.324014 2.515305 4.521839 4.522236 1.539679 3.317689 3.318268 0.000000 3.649578 3.649460 1.253426 2.851045 1.405600 1.405498 4.343479 2.520644 2.520562 5.111495 0.000000 3.794313 2.433512 6.012527 2.094229 4.436458 3.933113 1.101742 3.325342 2.559934 2.188077 4.783353 0.000000 2.433809 3.794144 6.012504 2.094252 3.933188 4.436405 1.101747 2.560178 3.325151 2.188071 4.783374 1.801367 0.000000 3.042626 4.210963 6.230941 2.796440 4.299379 4.764281 2.192251 3.131756 3.783262 1.103400 5.076188 3.107143 2.532166 0.000000 4.210015 3.043891 6.230930 2.796412 4.763749 4.299901 2.192264 3.782542 3.132592 1.103401 5.076139 2.532215 3.107150 1.799949 0.000000 4.223458 4.224119 7.396145 3.460132 5.537744 5.538063 2.173074 4.256300 4.256732 1.104696 6.170047 2.526794 2.526807 1.786446 1.786448 0.000000 2.529634 5.077292 2.566754 3.296209 1.022674 3.268019 4.557702 2.075542 3.822000 5.264202 2.078718 5.321899 4.571758 4.880496 5.588807 6.248255 0.000000 5.077359 2.529419 2.567044 3.296161 3.268106 1.022671 4.557658 3.822073 2.075465 5.264623 2.078749 4.571481 5.321705 5.589438 4.881115 6.248563 4.120134 0.000000 C5H7N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.0718 AuxInfo=1/0/N:10,7,11,8,9,5,6,4,3,1,2/E:(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:18O1O1O1NNNCC3C3CC3HHHHHHH/rB:;;;;;s4;s1s4s5;s2s4s6;s7;s3s5s6;s7;s7;s10;s10;s10;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 1.7494769 0.9371267 0.6483063 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= 3240 NPrTT= 16905 LenC2= 3081 LenP2D= 11189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.86D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 121 121 121 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -583.635456383891 -582.961575692950 0.673880690941 -583.593782282180 -0.632206589231 -584.037142656924 -0.443360374744 -584.037657312301 -0.000514655376 -584.038383592750 -0.000726280450 -584.038496663680 -0.000113070929 -584.038521844795 -0.000025181115 -584.038524467047 -0.000002622252 -584.038531297802 -0.000006830755 -584.038531518813 -0.000000221011 -584.038531408654 0.000000110158 -584.038531633486 -0.000000224831 -584.038531635283 -0.000000001797 -584.038531635572 -0.000000000289 -584.038531635591 -0.000000000018 -584.038531635602 -0.000000000012 -584.038531636 17 5.815470582994e+02 -2.624587178841e+03 8.299066278413e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31083040. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 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= 7750 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31075073. 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= 7750 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= 5.97D-15 1.75D-09 XBig12= 1.73D+02 8.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 9.57D+01 2.77D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 4.73D-01 1.36D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 3.43D-04 3.61D-03. 41 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 1.21D-07 4.04D-05. 9 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 1.25D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 2.05D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.402 0.000 91.829 4.466 0.001 46.980 195.326 0.001 196.303 16.172 0.010 69.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT358.200S Fri May 5 13:53:05 2017 -18.78019 -18.77947 -18.77947 -14.08725 -14.08270 -14.08269 -10.07989 -10.07706 -10.07705 -9.95619 -9.90213 -1.03308 -1.00082 -1.00002 -0.92209 -0.88422 -0.87456 -0.71644 -0.65376 -0.65137 -0.61209 -0.58395 -0.54882 -0.48708 -0.47643 -0.44752 -0.41684 -0.41509 -0.40953 -0.40121 -0.39516 -0.38961 -0.36157 -0.34626 -0.32542 -0.27788 -0.27474 -0.27437 -0.27315 -0.26179 -0.24148 -0.07417 -0.07269 0.02081 0.03080 0.05921 0.07134 0.08136 0.09362 0.10795 0.11366 0.13996 0.14157 0.15038 0.15570 0.16212 0.18209 0.19179 0.19661 0.22528 0.23978 0.25518 0.25722 0.26225 0.27309 0.28768 0.29590 0.32049 0.33317 0.33647 0.35746 0.39994 0.40728 0.42068 0.43622 0.45591 0.47826 0.50389 0.50930 0.55198 0.57980 0.58587 0.59626 0.61012 0.66617 0.66852 0.73928 0.74855 0.75264 0.76332 0.76678 0.77921 0.80841 0.84206 0.84962 0.87072 0.90519 0.91643 0.93384 0.94117 1.03725 1.07623 1.07770 1.11495 1.13630 1.15446 1.19337 1.32410 1.36988 1.43750 1.60279 1.64992 1.65091 22.27732 22.35716 22.35730 22.50253 22.61130 31.38784 31.43700 31.44615 41.49864 41.50973 41.51384 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 O N N N C C C C C H H H H H H H -0.238487 -0.238508 -0.226551 -0.203839 -0.393704 -0.393625 -0.298991 0.262900 0.262860 -0.662517 0.173607 0.247755 0.247754 0.238448 0.238407 0.227849 0.378317 0.378325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N N C C C C C -0.238487 -0.238508 -0.226551 -0.203839 -0.015387 -0.015300 0.196518 0.262900 0.262860 0.042186 0.173607 0.00000 -4.58626886e-01 1.37175766e-04 1.38049906e-02 1.08402286e+02 3.31889079e-04 9.18290479e+01 4.46606670e+00 1.38501004e-03 4.69798085e+01 -3.8342 -0.0010 -0.0005 -0.0004 6.4495 13.5248 55.4179 73.9324 156.0000 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 54.7943 73.9266 156.0000 158.7403 185.1767 213.7158 340.3943 354.3701 364.8207 414.7686 482.3514 509.5259 621.7834 634.3561 644.2151 666.8992 718.2917 726.8881 736.5903 762.2736 782.2812 968.6175 994.6015 1009.9238 1093.2199 1153.2928 1156.7498 1202.9179 1326.5377 1348.6433 1369.4992 1372.7036 1388.7906 1394.6630 1397.0861 1454.7337 1473.9244 1480.5858 1639.6076 1682.1325 1693.8694 2996.3092 3049.1149 3094.9244 3096.3219 3123.9489 3558.9749 3560.6565 2.7403 5.7105 8.5286 6.1246 5.7577 1.0896 2.3308 7.2611 11.4937 8.5099 4.4698 8.5289 10.8117 4.3878 1.6420 1.6766 5.8521 2.9218 4.1599 3.0037 1.2093 2.5479 3.1001 2.3933 2.1623 5.6439 4.6329 2.5269 1.4021 1.7996 1.7021 1.4845 1.9998 4.4363 1.4950 1.1143 1.0406 1.0517 7.0935 8.2467 5.8527 1.0356 1.0603 1.0980 1.1023 1.1061 1.0768 1.0792 0.0048 0.0184 0.1223 0.0909 0.1163 0.0293 0.1591 0.5372 0.9013 0.8626 0.6127 1.3046 2.4628 1.0403 0.4015 0.4394 1.7789 0.9096 1.3298 1.0283 0.4360 1.4084 1.8069 1.4382 1.5226 4.4229 3.6524 2.1543 1.4537 1.9285 1.8809 1.6481 2.2726 5.0840 1.7192 1.3894 1.3320 1.3583 11.2355 13.7484 9.8938 5.4779 5.8079 6.1967 6.2266 6.3600 8.0359 8.0613 0.1435 0.8380 5.2039 0.0074 4.5356 0.4596 0.9182 31.0629 24.4732 1.1163 15.8598 21.8959 1.5470 1.1562 0.0153 79.1795 4.0760 0.1628 3.4606 227.5789 11.1733 7.0910 7.2587 5.5506 13.5679 1.0795 4.6745 0.6032 25.6551 190.5733 26.4346 78.2411 180.5759 185.0620 47.1506 63.2793 23.4850 11.9993 721.6092 118.3537 682.6275 16.8738 10.7462 32.4274 8.1275 7.2176 134.4369 47.9292 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.07 -0.06 -0.07 -0.07 -0.06 0.07 0.00 0.04 0.00 0.00 -0.06 0.00 0.03 -0.01 -0.04 -0.03 -0.01 0.04 0.00 -0.07 0.00 0.03 -0.05 -0.04 -0.03 -0.05 0.04 0.00 0.31 0.00 0.00 0.01 0.00 0.01 -0.22 -0.24 -0.01 -0.22 0.23 0.00 0.47 0.25 0.00 0.47 -0.25 0.00 0.25 0.00 0.06 0.00 -0.06 -0.06 0.00 0.06 0.01 0.00 -0.21 0.01 0.00 -0.21 -0.07 0.00 0.29 -0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 -0.05 -0.04 0.00 0.15 -0.01 0.00 -0.12 -0.01 0.00 -0.12 0.19 0.00 0.28 -0.04 0.00 0.09 -0.13 0.00 0.18 -0.13 0.00 0.18 0.29 0.00 0.24 0.29 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