Gaussian 09 GINC-KIMIK2065 CBGUSER 000198611 EM64L-G09RevD.01 3-Nov-2017 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 110.0477 -1 1 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15941.inp" -scrdir="/scratch/" chk=000198611.chk nprocshared=4 mem=3GB #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 000198611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 6 4 10 4 15 5 7 9 8 10 11 12 13 14 15 16 1.2207 1.2697 2.0322 1.2687 1.9402 1.3409 1.4876 1.0775 1.4903 1.1116 1.0959 1.096 1.102 1.0946 1.129 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 3 4 4 7 1 1 8 5 5 5 11 11 12 6 6 6 14 14 15 2 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 15 10 15 3 5 5 7 9 9 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 8 130.1137 114.9133 117.9222 119.9761 122.1015 122.164 119.2719 118.5639 122.6438 121.9829 115.3726 111.0024 110.9778 110.7944 108.5305 107.7201 107.6841 111.3413 108.4779 113.9007 103.5665 109.4646 109.5695 136.6798 155.8454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 15 15 4 2 2 3 3 4 4 4 9 9 9 1 1 1 10 10 10 1 8 6 14 16 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 4 4 10 4 4 15 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 15 15 15 3 5 6 2 5 8 7 9 7 9 11 12 13 11 12 13 14 15 16 14 15 16 2 2 3 3 3 -17.9538 162.189 33.3331 -6.8856 172.9684 -10.4937 179.9678 -0.218 0.1168 179.931 -119.4815 119.7353 0.1575 60.703 -60.0801 -179.6579 -107.5345 139.1312 16.8302 72.7749 -40.5595 -162.8605 -169.1623 10.5307 51.2051 -67.1773 176.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 1956 LenP2D= 7004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.75D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00120 0.00303 0.00395 0.01250 0.01490 0.02395 0.02485 0.02794 0.03520 0.03866 0.05647 0.06881 0.07055 0.07578 0.10722 0.11308 0.12744 0.14376 0.15568 0.15838 0.16019 0.16054 0.16124 0.20916 0.21884 0.22850 0.25629 0.30058 0.32302 0.32772 0.33534 0.34058 0.34121 0.34252 0.34797 0.35129 0.36607 0.50631 0.60412 0.74367 0.93303 RFO step: Lambda=-1.38444316D-07. 1 2 3 0.00189707 0.00000312 0.00000000 0.00000843 0.00000788 0.00000788 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.39702 2.55057 4.45000 2.56877 3.82055 2.57100 2.84166 2.06232 2.83673 2.10825 2.10103 2.10504 2.08860 2.09528 2.12210 2.08584 2.16341 1.87395 2.08251 2.09632 2.10435 2.11549 2.01176 2.15584 2.19169 2.12374 1.96731 1.95922 1.97580 1.87699 1.86564 1.90260 1.88138 1.90215 1.87327 1.96311 1.79835 1.93591 1.98230 2.26203 2.83083 -0.41519 2.73067 0.85462 -0.18711 2.95019 -0.02167 3.13581 -0.01988 -0.00146 3.12603 -2.23025 1.93874 -0.13758 0.92664 -1.18755 3.01931 -2.11463 2.23241 0.03972 1.05872 -0.87742 -3.07011 -2.92787 0.18337 1.07087 -0.93566 -3.03115 -0.00005 0.00022 -0.00004 -0.00004 0.00004 -0.00009 0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00038 0.00056 0.00001 0.00178 -0.00015 0.00005 -0.00003 0.00007 -0.00006 -0.00007 -0.00003 0.00001 0.00003 -0.00027 0.00002 0.00014 0.00027 -0.00001 -0.00003 0.00004 -0.00010 0.00006 0.00003 -0.00031 -0.00019 0.00051 -0.00014 0.00000 0.00004 0.00009 0.00008 -0.00006 -0.00008 0.00059 -0.00040 0.00042 -0.00040 -0.00005 0.00013 -0.00026 0.00018 0.00014 0.00022 0.00013 0.00018 0.00024 0.00003 0.00000 -0.00001 -0.00004 -0.00115 -0.00116 -0.00111 -0.00112 -0.00113 -0.00107 0.00264 0.00190 0.00180 0.00210 0.00137 0.00127 -0.00178 -0.00127 -0.00143 -0.00177 -0.00153 -0.00005 0.00011 0.00029 -0.00009 0.00026 -0.00004 0.00008 0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00010 -0.00035 -0.00010 -0.00006 0.00016 0.00016 0.00014 -0.00031 0.00005 0.00004 -0.00009 -0.00022 0.00008 0.00010 0.00006 0.00017 -0.00018 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00034 0.00025 -0.00052 -0.00046 0.00092 0.00006 0.00000 0.00044 -0.00007 -0.00015 0.00000 -0.00009 -0.00282 -0.00279 -0.00268 -0.00273 -0.00270 -0.00259 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00024 -0.00026 -0.00001 -0.00003 0.00002 -0.00001 0.00050 0.00085 -0.00008 0.00203 -0.00020 0.00012 -0.00003 0.00005 -0.00005 -0.00010 -0.00001 -0.00003 0.00003 -0.00025 0.00004 0.00028 -0.00007 -0.00010 -0.00010 0.00019 0.00007 0.00021 -0.00027 -0.00026 -0.00014 0.00042 -0.00037 0.00008 0.00014 0.00015 0.00025 -0.00025 -0.00005 0.00060 -0.00038 0.00041 -0.00041 -0.00007 -0.00020 -0.00001 -0.00033 -0.00031 0.00114 0.00021 0.00019 0.00070 -0.00004 -0.00015 -0.00002 -0.00013 -0.00397 -0.00395 -0.00378 -0.00385 -0.00383 -0.00366 0.00263 0.00190 0.00181 0.00212 0.00138 0.00129 -0.00203 -0.00154 -0.00143 -0.00180 -0.00152 2.39702 2.55107 4.45086 2.56869 3.82259 2.57080 2.84179 2.06229 2.83678 2.10820 2.10093 2.10503 2.08857 2.09530 2.12184 2.08588 2.16370 1.87388 2.08241 2.09622 2.10455 2.11556 2.01197 2.15557 2.19143 2.12360 1.96773 1.95885 1.97587 1.87714 1.86579 1.90285 1.88114 1.90210 1.87387 1.96273 1.79876 1.93550 1.98223 2.26182 2.83082 -0.41552 2.73036 0.85576 -0.18690 2.95038 -0.02098 3.13577 -0.02004 -0.00147 3.12590 -2.23422 1.93479 -0.14137 0.92279 -1.19138 3.01565 -2.11200 2.23430 0.04152 1.06084 -0.87604 -3.06882 -2.92990 0.18182 1.06944 -0.93745 -3.03266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000034 0.007824 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569671e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 6 4 10 4 15 5 7 9 8 10 11 12 13 14 15 16 1.2685 1.3497 2.3548 1.3593 2.0217 1.3605 1.5037 1.0913 1.5011 1.1156 1.1118 1.1139 1.1052 1.1088 1.123 1.1038 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 2 2 3 4 4 7 1 1 8 5 5 5 11 11 12 6 6 6 14 14 15 2 3 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 15 10 15 3 5 5 7 9 9 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 8 123.9544 107.3697 119.3189 120.1102 120.5705 121.2086 115.2655 123.5206 125.5747 121.6813 112.7184 112.2549 113.2049 107.5438 106.8932 109.011 107.7954 108.9852 107.3304 112.478 103.0379 110.9196 113.5775 129.6045 162.1947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 4 15 15 4 2 2 3 3 4 4 4 9 9 9 1 1 1 10 10 10 1 8 6 14 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 4 4 10 4 4 15 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 15 15 3 5 6 2 5 8 7 9 7 9 11 12 13 11 12 13 14 15 16 14 15 16 2 2 3 3 -23.7885 156.4561 48.9662 -10.7209 169.0334 -1.2418 179.6688 -1.1392 -0.0835 179.1085 -127.7841 111.0818 -7.8829 53.0924 -68.0417 172.9936 -121.1596 127.9075 2.2756 60.6604 -50.2725 -175.9044 -167.7543 10.5062 61.3562 -53.6092 -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 0 110.0477 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.040722 0.000000 4.688758 2.174931 0.000000 4.851249 1.269725 1.268658 0.000000 6.127056 2.260834 2.283716 1.340852 0.000000 1.220741 2.941448 3.548265 3.697981 4.998457 0.000000 7.250787 3.636382 2.813051 2.476838 1.487648 6.114257 0.000000 2.381982 3.238758 3.006082 3.574285 4.905027 1.490288 5.772576 0.000000 6.504155 2.507201 3.243397 2.090841 1.077464 5.428481 2.215136 5.555841 0.000000 2.040410 2.032159 3.228944 3.011122 4.213972 1.111578 5.470924 2.208224 4.497369 0.000000 8.018403 4.271225 3.563814 3.195002 2.140718 6.839963 1.095884 6.409138 2.594915 6.189364 0.000000 7.807657 4.272220 3.567356 3.196209 2.140493 6.739508 1.095990 6.531843 2.591073 6.052808 1.779209 0.000000 7.039692 3.861890 2.392850 2.594797 2.142799 5.914284 1.102022 5.362339 3.104555 5.453818 1.774986 1.774664 0.000000 3.035705 3.391324 3.326903 3.768068 5.026073 2.146276 5.914676 1.094625 5.616911 2.652323 6.384691 6.792967 5.562567 0.000000 3.186051 2.760535 1.940223 2.729054 4.023150 2.135910 4.744437 1.128997 4.802479 2.433960 5.420009 5.493430 4.265909 1.747176 0.000000 2.606834 4.277093 3.736316 4.499765 5.817035 2.172578 6.544813 1.088453 6.539628 3.115385 7.203523 7.273469 5.998849 1.782405 1.811788 0.000000 5.9405427 0.7422562 0.6845053 -9.74036 -9.72560 -9.72560 -0.90147 -0.81726 -0.72140 -0.56893 -0.51454 -0.47545 -0.35346 -0.31427 -0.26859 -0.25844 -0.25598 -0.24203 -0.23144 -0.22199 -0.21217 -0.19744 -0.17864 -0.16576 -0.15312 -0.05563 -0.03276 -0.02707 -0.00185 0.01951 0.09507 0.15682 0.25078 0.25851 0.28013 0.28683 0.29151 0.30982 0.32397 0.32787 0.33427 0.35605 0.37859 0.39124 0.39370 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0.29450 0.98532 1.15865 -1.56310 -0.70491 -0.20497 0.27872 -0.37437 -0.40856 -0.18425 0.04875 -0.11196 -0.00309 -0.15089 0.00286 0.01030 -0.04274 -0.01349 0.00409 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 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13244 0.85930 0.96959 0.83293 1.08046 1.10104 1.22401 0.25050 0.37896 0.42891 1.13249 0.85921 0.95473 0.93102 1.13418 1.16904 1.07722 0.41424 0.41949 0.34097 1.13249 0.85920 0.95642 0.92472 1.22285 1.20719 0.95054 0.47377 0.44363 0.25867 1.15947 0.83076 0.90286 0.49461 1.02094 1.02633 0.94959 0.23573 0.19020 0.00968 1.17410 0.81471 0.73497 0.38373 0.89919 0.85684 0.90540 0.21666 0.13679 0.17646 1.17469 0.81402 0.81128 0.44805 0.82870 0.78631 0.85962 0.05829 0.14445 0.16199 1.17423 0.81439 0.72878 0.65587 0.90187 0.90869 0.91741 0.20443 0.21947 0.21297 1.17417 0.81428 0.73033 0.67710 0.92082 0.94708 0.89010 0.17461 0.25878 0.17474 0.51828 0.26125 0.50014 0.23704 0.51753 0.29823 0.51743 0.29759 0.50511 0.24619 0.50714 0.28694 0.47345 0.19526 0.51548 0.29616 5.1362 1.2054 -1.9697 5.6315 -74.7986 -62.5944 -57.1969 -16.1451 5.8121 2.6923 -9.9353 2.2689 7.6664 -16.1451 5.8121 2.6923 168.4560 21.0447 -33.4999 60.6418 57.6301 -29.8285 32.1043 3.4233 -14.1962 -10.4758 -1332.9621 -1155.0835 -247.2123 -675.6166 151.3789 -549.4269 39.5306 77.4776 26.9920 -503.5107 -219.8268 -221.0599 59.2558 57.7391 -150.8518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.366087 0.000000 4.819978 2.338009 0.000000 5.094758 1.349705 1.359333 0.000000 6.405899 2.348425 2.362196 1.360512 0.000000 1.268450 3.184252 3.715049 3.914119 5.243112 0.000000 7.440399 3.735628 2.833404 2.496475 1.503743 6.312373 0.000000 2.465332 3.238333 3.109942 3.624557 4.970976 1.501134 5.852162 0.000000 6.795065 2.510005 3.315477 2.075918 1.091331 5.646427 2.294511 5.552496 0.000000 2.083279 2.354841 3.475074 3.304148 4.541058 1.115638 5.755931 2.188977 4.791746 0.000000 8.326170 4.428452 3.682838 3.285698 2.182605 7.147766 1.111817 6.576997 2.674024 6.589093 0.000000 7.917571 4.378369 3.518470 3.204554 2.195936 6.874303 1.113939 6.574527 2.767323 6.272490 1.787956 0.000000 7.105794 3.894869 2.315959 2.548779 2.117725 6.010854 1.105237 5.378731 3.129402 5.638468 1.805066 1.793027 0.000000 3.168902 3.123766 3.410789 3.660744 4.926134 2.136756 5.904777 1.108772 5.389212 2.521396 6.483243 6.746760 5.531890 0.000000 3.193101 2.744130 2.021750 2.752480 4.072056 2.125735 4.815603 1.122966 4.789039 2.436202 5.576056 5.523586 4.284846 1.747057 0.000000 2.661418 4.324465 3.850265 4.584793 5.913797 2.176858 6.648376 1.103780 6.572297 3.119997 7.362361 7.363630 6.041497 1.822544 1.863051 0.000000 5.4292291 0.6875724 0.6490381 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 1944 LenP2D= 6916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.01D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -436.714824290806 -436.832211135959 -0.117386845154 -436.966262563925 -0.134051427965 -436.493863193479 0.472399370446 -436.987028980259 -0.493165786780 -437.031529473767 -0.044500493508 -437.042817261634 -0.011287787867 -437.043726060436 -0.000908798802 -437.043788747367 -0.000062686931 -437.043791227657 -0.000002480290 -437.043820180296 -0.000028952639 -437.043820193124 -0.000000012828 -437.043820201654 -0.000000008531 -437.043820220826 -0.000000019172 -437.043820222125 -0.000000001299 -437.043820222271 -0.000000000146 -437.043820222285 -0.000000000014 -437.043820222294 -0.000000000009 -437.043820222 18 4.359974970708e+02 -1.757940102585e+03 5.247552734851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02075135e+00 4.74238803e-01 -7.74932264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 -0.069771717 -0.026068236 0.012148445 -0.036157347 -0.035527587 0.072344978 -0.006222852 -0.020455162 -0.088309232 0.030297927 0.040798694 0.017044571 0.013916980 0.017149729 -0.002443161 0.049193892 0.018460916 -0.003970642 -0.001864459 -0.003386462 -0.006922609 0.015308790 0.017410220 -0.014302819 -0.003626580 -0.002669013 0.011008269 0.004269018 0.000434061 -0.002133576 0.011467439 0.002869370 -0.000669019 0.000393147 0.011529739 -0.001996737 -0.002126407 -0.002725136 -0.000108389 0.006334369 -0.004876937 0.005247163 -0.002485185 -0.004327469 0.006786171 -0.008927015 -0.008616727 -0.003723414 0.088309232 0.024785073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -437.066067574537 -437.066175702158 -0.000108127621 -437.066171825197 0.000003876961 -437.066176280095 -0.000004454899 -437.066194719929 -0.000018439833 -437.066193752246 0.000000967683 -437.066194820967 -0.000001068721 -437.066194826295 -0.000000005327 -437.066194841194 -0.000000014899 -437.066194841644 -0.000000000451 -437.066194841665 -0.000000000021 -437.066194841682 -0.000000000017 -437.066194841686 -0.000000000004 -437.066194842 13 4.351559764277e+02 -1.734386715565e+03 5.135140717411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11808544. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.613951 -18.554039 -18.549841 -13.966144 -9.832566 -9.750969 -9.744908 -9.738234 -0.835673 -0.798048 -0.678824 -0.563999 -0.522484 -0.476073 -0.360374 -0.320619 -0.264900 -0.259890 -0.240621 -0.236138 -0.229438 -0.223446 -0.201766 -0.196901 -0.188017 -0.166029 -0.155939 -0.057801 -0.030969 -0.026298 -0.005847 0.010863 0.078965 0.136283 0.241091 0.254675 0.260592 0.277316 0.279216 0.289097 0.302909 0.310505 0.316240 0.322145 0.353445 0.378551 0.379736 0.396027 0.408167 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13254 0.85923 0.97275 0.85920 1.06816 1.08189 1.21596 0.25930 0.39619 0.44364 1.13267 0.85910 0.96551 0.95080 1.17061 1.11747 1.02211 0.46284 0.42057 0.34850 1.13268 0.85909 0.96655 0.94904 1.19665 1.23220 0.87894 0.48457 0.48896 0.26931 1.15967 0.83069 0.89720 0.57939 0.99581 0.99571 0.91842 0.24719 0.19943 0.03097 1.17421 0.81469 0.74234 0.40052 0.87183 0.84184 0.90357 0.19948 0.12635 0.16480 1.17477 0.81408 0.80951 0.44726 0.83971 0.74716 0.84899 0.04452 0.15385 0.17092 1.17426 0.81443 0.72717 0.66794 0.89499 0.90209 0.91197 0.20675 0.22069 0.20646 1.17421 0.81429 0.73105 0.68671 0.90451 0.94598 0.88802 0.15085 0.25610 0.17388 0.51224 0.26827 0.50352 0.26701 0.51084 0.31054 0.51008 0.30486 0.50098 0.24152 0.50055 0.28964 0.47248 0.19459 0.50957 0.30909 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C H H H H H H H H -0.288863 -0.450172 -0.457978 0.145534 -0.239645 -0.050767 -0.726744 -0.725597 0.219492 0.229471 0.178622 0.185059 0.257501 0.209815 0.332928 0.181345 -1.00000 2.13650450e+00 4.81295306e-01 -5.58608524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4305 1.2233 -1.4198 5.7448 -77.7842 -61.5707 -57.0276 -15.9373 3.1440 2.1080 -12.3234 3.8902 8.4332 -15.9373 3.1440 2.1080 190.3059 19.4541 -28.4886 61.2377 64.7387 -21.0810 29.6080 1.8195 -9.7928 -5.9315 -1545.4954 -1174.1153 -244.8248 -742.1245 110.3472 -571.2421 30.3477 54.8887 27.2779 -533.2060 -225.0555 -221.7983 42.2708 38.3045 -152.7209 0 -437.0661948 4.127E-9 6.872E-5 -9.1621373,2.8922536,6.2698837,-11.8489628,2.3374554,1.5672661 C01 [X(C4H8N1O3)] 0.9971668 0.2965191 -0.239339 @ 0.000047913 0.000003444 0.000002711 -0.000109726 -0.000143522 0.000170311 -0.000002738 0.000032449 0.000055461 0.000129934 0.000207643 -0.000216179 -0.000097191 -0.000129070 0.000036032 -0.000044329 -0.000003318 0.000000605 0.000047802 0.000040113 -0.000037489 0.000012874 0.000041942 0.000054739 0.000038857 0.000016186 -0.000016632 0.000014388 0.000022816 -0.000004379 -0.000017452 -0.000001548 0.000027080 -0.000018541 -0.000014901 -0.000014394 0.000008888 0.000006485 0.000006571 -0.000007202 -0.000011217 -0.000008831 -0.000003896 -0.000067216 -0.000051945 0.000000419 -0.000000284 -0.000003658 110.0477 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000198611 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.0477 -1 1 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-595.inp" -scrdir="/scratch/" chk=000198611-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000256 0.000074 0.133622 0.043096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.326804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 348.6504701395 96 224 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 4.366086 0.000000 4.819978 2.338009 0.000000 5.094759 1.349706 1.359333 0.000000 6.405898 2.348425 2.362195 1.360511 0.000000 1.268450 3.184252 3.715049 3.914120 5.243111 0.000000 7.440400 3.735629 2.833405 2.496475 1.503744 6.312373 0.000000 2.465332 3.238333 3.109942 3.624557 4.970975 1.501134 5.852162 0.000000 6.795064 2.510005 3.315477 2.075917 1.091331 5.646427 2.294511 5.552495 0.000000 2.083279 2.354840 3.475074 3.304149 4.541057 1.115638 5.755931 2.188976 4.791746 0.000000 8.326169 4.428452 3.682838 3.285697 2.182605 7.147766 1.111817 6.576996 2.674024 6.589093 0.000000 7.917571 4.378370 3.518470 3.204553 2.195936 6.874303 1.113938 6.574526 2.767323 6.272490 1.787955 0.000000 7.105794 3.894870 2.315959 2.548779 2.117725 6.010854 1.105237 5.378730 3.129402 5.638468 1.805066 1.793026 0.000000 3.168902 3.123766 3.410788 3.660745 4.926133 2.136756 5.904777 1.108772 5.389211 2.521395 6.483243 6.746759 5.531889 0.000000 3.193101 2.744130 2.021749 2.752480 4.072055 2.125734 4.815603 1.122965 4.789038 2.436201 5.576055 5.523586 4.284846 1.747057 0.000000 2.661418 4.324465 3.850265 4.584793 5.913796 2.176858 6.648376 1.103781 6.572297 3.119997 7.362361 7.363630 6.041497 1.822545 1.863051 0.000000 C4H8NO3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,5,4,2,3;8,6,1/E:(4,5);/CRV:2.3,4.1,5.1;2.3,3.1/rA:16O1O1O1NC3C3CCHHHHHHHH/rB:;;s2s3;s4;s1;s5;s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 5.4292286 0.6875724 0.6490381 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= 2080 NPrTT= 10632 LenC2= 1944 LenP2D= 6916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 6.01D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 94 94 94 94 94 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -436.737744291375 -436.840081507172 -0.102337215797 -436.905451934704 -0.065370427532 -436.426818546649 0.478633388054 -437.014806050532 -0.587987503883 -437.036358325182 -0.021552274650 -437.063380191793 -0.027021866611 -437.065824634611 -0.002444442818 -437.066124061914 -0.000299427303 -437.066179233431 -0.000055171517 -437.066180522669 -0.000001289238 -437.066184510259 -0.000003987590 -437.066184408290 0.000000101969 -437.066184547291 -0.000000139001 -437.066184557632 -0.000000010341 -437.066184558456 -0.000000000824 -437.066184558885 -0.000000000429 -437.066184558898 -0.000000000013 -437.066184558893 0.000000000005 -437.066184559 19 4.351559913615e+02 -1.734386827417e+03 5.135141813575e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11808704. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11792513. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 3.44D+02 1.39D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 2.84D+02 5.73D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 5.30D-01 1.66D-01. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.92D-04 1.64D-03. 29 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.92D-08 2.19D-05. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 3.25D-12 3.82D-07. 1 vectors produced by pass 6 Test12= 4.02D-15 1.96D-09 XBig12= 3.64D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 225 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.298 1.163 62.488 -0.707 -1.616 46.126 233.691 2.134 127.219 -5.599 -12.272 74.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT222.700S Fri Nov 3 11:00:23 2017 -18.61395 -18.55403 -18.54985 -13.96614 -9.83256 -9.75097 -9.74490 -9.73823 -0.83567 -0.79805 -0.67882 -0.56400 -0.52248 -0.47607 -0.36037 -0.32062 -0.26490 -0.25989 -0.24062 -0.23614 -0.22943 -0.22344 -0.20177 -0.19690 -0.18801 -0.16603 -0.15594 -0.05780 -0.03097 -0.02629 -0.00585 0.01087 0.07897 0.13629 0.24110 0.25468 0.26059 0.27732 0.27922 0.28909 0.30291 0.31050 0.31624 0.32214 0.35344 0.37854 0.37974 0.39602 0.40817 0.41107 0.41928 0.44388 0.45973 0.47734 0.48220 0.49001 0.52458 0.56118 0.63290 0.64355 0.71482 0.75099 0.76075 0.77651 0.78960 0.80642 0.81949 0.87576 0.88480 0.93725 0.94611 0.98186 1.02198 1.05498 1.06486 1.09107 1.18204 1.19525 1.20967 1.25420 1.27822 1.32501 1.39754 1.45916 1.50180 1.72213 1.77187 1.88520 22.54205 22.60022 22.76883 22.77152 31.49985 41.64165 41.68501 41.75491 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N C C C C H H H H H H H H -0.288860 -0.450147 -0.457982 0.145434 -0.239517 -0.050797 -0.726758 -0.725595 0.219452 0.229484 0.178625 0.185057 0.257500 0.209816 0.332950 0.181337 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.288860 -0.450147 -0.457982 0.145434 -0.020065 0.178688 -0.105575 -0.001493 -1.00000 -9.17168702e-01 2.89641410e-01 4.63533349e-01 1.22298394e+02 1.16254870e+00 6.24881700e+01 -7.06563667e-01 -1.61637317e+00 4.61261714e+01 -33.9844 -14.0142 -2.2028 0.0008 0.0011 0.0011 5.5473 16.6653 42.6579 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 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 -33.5976 15.9846 42.6518 75.5155 82.1197 128.4307 149.5561 200.6182 312.1717 320.2602 494.3173 533.2500 596.4898 609.8298 670.4534 802.4881 836.3973 925.9991 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