Gaussian 09 GINC-KIMIK2064 CBGUSER 000226462 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3194.inp" -scrdir="/scratch/" chk=000226462.chk nprocshared=4 mem=3800MB #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 000226462 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 9 10 10 11 28 11 7 20 21 7 8 14 15 11 16 10 17 18 12 13 19 22 23 24 25 26 27 1.4311 1.3658 1.2235 1.3598 0.9809 1.2244 1.4616 1.0192 1.0191 1.5376 1.5315 1.098 1.0983 1.5196 1.0943 1.5128 1.0966 1.095 1.5211 1.5211 1.0973 1.096 1.0927 1.0957 1.0942 1.0953 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 11 7 7 20 7 7 7 8 8 14 5 5 5 6 6 11 6 6 6 10 10 17 1 1 1 12 12 13 1 1 2 3 3 4 9 9 9 22 22 23 9 9 9 25 25 26 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 28 20 21 21 8 14 15 14 15 15 6 11 16 11 16 16 10 17 18 17 18 18 12 13 19 13 19 19 2 8 8 4 7 7 22 23 24 23 24 24 25 26 27 26 27 27 115.5179 111.8447 110.0993 110.0568 106.742 114.3148 108.9004 109.5243 109.4868 108.2917 105.9949 112.498 107.3257 107.6344 109.5991 111.4365 108.1674 113.7356 108.1581 110.7061 107.2933 108.6478 108.1035 109.2172 109.2249 108.7688 111.8749 109.8627 107.8339 125.8383 109.0907 125.0487 122.6082 111.9124 125.4759 110.5717 113.2587 111.4451 105.5009 108.1333 107.6273 111.4907 110.35 110.8371 108.6051 108.7417 106.665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 10 10 10 9 9 28 28 20 20 20 21 21 21 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 5 5 6 6 16 16 6 6 17 17 18 18 1 1 1 13 13 13 19 19 19 1 1 1 12 12 12 19 19 19 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 13 19 2 8 4 7 6 11 16 6 11 16 5 11 16 5 11 16 5 11 16 10 17 18 10 17 18 10 17 18 3 4 3 4 3 4 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 58.6769 -178.6784 -61.2225 -0.0066 178.3417 -0.2804 -179.6377 -58.8319 61.8005 178.0246 -176.2285 -55.5961 60.628 -55.0752 -174.3915 65.9144 -177.8692 62.8145 -56.8796 66.6357 -52.6806 -172.3747 -65.2633 175.661 57.3946 57.212 -61.8637 179.8698 172.3514 53.2757 -64.9907 145.7923 -33.5429 -91.7575 88.9074 29.9205 -149.4147 -178.449 -0.0845 -58.8812 119.4833 57.7691 -123.8664 161.655 -80.1795 41.3516 40.6099 158.7755 -79.6934 -79.1217 39.0439 160.575 178.1979 57.4181 -60.5149 -60.7616 178.4586 60.5256 60.1542 -60.6256 -178.5586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5347 LenP2D= 17831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.74D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00186 0.00338 0.00380 0.00425 0.00531 0.00702 0.01090 0.02215 0.02410 0.03238 0.03649 0.03793 0.04037 0.04086 0.04614 0.04893 0.05145 0.05350 0.05580 0.05645 0.05660 0.05669 0.05740 0.06042 0.06328 0.08045 0.08133 0.09534 0.12041 0.13180 0.15378 0.15894 0.15979 0.16004 0.16017 0.16047 0.16076 0.16122 0.16514 0.17342 0.17699 0.19483 0.19856 0.22235 0.23854 0.24622 0.25104 0.25467 0.25798 0.28130 0.29571 0.29668 0.30422 0.30656 0.31320 0.31627 0.33940 0.33958 0.34024 0.34112 0.34113 0.34163 0.34189 0.34283 0.34297 0.34391 0.34411 0.34616 0.36570 0.40070 0.44498 0.44749 0.51176 0.52069 0.54712 0.90481 0.93925 RFO step: Lambda=-3.15168760D-07. 1 2 3 0.00234735 0.00000253 0.00000000 0.00000163 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.85631 2.63683 2.37584 2.64618 1.88237 2.36651 2.77459 1.94102 1.93587 2.95406 2.91074 2.08657 2.09334 2.90188 2.08681 2.86853 2.08615 2.09659 2.90134 2.89095 2.09006 2.08913 2.08403 2.08712 2.08835 2.08503 2.08680 2.04426 1.91069 1.96844 1.98550 1.93581 1.94985 1.89862 1.89962 1.94019 1.89108 1.88291 1.94287 1.95782 1.91075 1.90134 1.85704 1.89060 1.98669 1.94694 1.87876 1.89567 1.87886 1.87231 1.89779 1.83722 1.86509 1.99183 1.91937 1.94593 2.14774 1.93027 2.20508 2.12895 1.95458 2.19938 1.91876 1.93318 1.92881 1.88731 1.89111 1.90367 1.91802 1.93521 1.93256 1.89318 1.89188 1.89190 1.43939 -2.70265 -0.63169 0.04053 -3.08730 0.00293 3.12080 -1.41395 0.72170 2.82100 2.64499 -1.50255 0.59675 -0.97677 3.13851 1.10380 -3.12510 0.99018 -1.04454 1.11071 -1.05720 -3.09191 -1.24400 2.88651 0.83696 0.88053 -1.27214 2.96149 2.94669 0.79401 -1.25554 2.94480 -0.22167 -1.17933 1.93738 0.83384 -2.33263 -2.78422 0.37169 -0.60389 2.55203 1.41806 -1.70921 3.11255 -1.08590 1.02586 1.06769 -3.13075 -1.01900 -1.13402 0.95072 3.06247 3.12040 1.02755 -1.07324 -1.08331 3.10702 1.00623 1.10444 -0.98842 -3.08920 -0.00002 -0.00009 -0.00001 -0.00005 0.00003 0.00010 0.00006 0.00003 0.00001 0.00002 0.00002 0.00000 0.00004 0.00013 -0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00000 0.00003 0.00001 0.00000 0.00004 0.00003 -0.00007 0.00000 0.00004 -0.00006 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00015 0.00008 0.00001 0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00006 0.00000 -0.00004 0.00001 0.00007 0.00001 0.00000 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00004 -0.00002 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00021 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00004 -0.00004 0.00004 0.00005 0.00006 -0.00004 0.00005 0.00001 -0.00002 -0.00007 0.00001 0.00001 0.00004 0.00004 -0.00002 0.00003 0.00002 0.00000 0.00011 0.00006 -0.00008 0.00007 0.00013 -0.00002 -0.00003 0.00006 -0.00013 0.00013 -0.00001 0.00004 -0.00007 0.00013 -0.00027 0.00009 0.00009 -0.00014 0.00015 -0.00009 0.00011 -0.00008 0.00005 -0.00003 0.00003 -0.00008 0.00002 0.00002 0.00003 0.00009 -0.00010 0.00001 0.00010 -0.00011 0.00000 -0.00001 0.00001 0.00009 -0.00009 0.00005 -0.00005 -0.00001 0.00000 0.00005 -0.00004 0.00002 -0.00002 0.00082 0.00084 0.00086 -0.00007 -0.00048 -0.00020 -0.00043 0.00087 0.00050 0.00065 0.00070 0.00033 0.00048 -0.00157 -0.00132 -0.00133 -0.00137 -0.00112 -0.00114 -0.00138 -0.00113 -0.00114 -0.00017 -0.00034 -0.00043 -0.00032 -0.00048 -0.00057 -0.00032 -0.00048 -0.00057 -0.00083 -0.00108 -0.00102 -0.00127 -0.00101 -0.00126 -0.00084 -0.00126 -0.00065 -0.00108 -0.00058 -0.00100 0.00063 0.00053 0.00052 0.00060 0.00050 0.00049 0.00053 0.00042 0.00042 -0.00062 -0.00057 -0.00057 -0.00063 -0.00057 -0.00058 -0.00056 -0.00051 -0.00052 -0.00002 -0.00015 -0.00002 -0.00003 0.00002 0.00001 0.00006 0.00004 0.00003 0.00003 0.00020 -0.00003 0.00004 0.00035 -0.00003 0.00006 -0.00013 0.00015 -0.00004 0.00002 0.00004 0.00001 0.00006 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00009 -0.00033 -0.00013 -0.00005 -0.00015 -0.00011 0.00024 -0.00001 0.00008 -0.00005 -0.00014 0.00005 -0.00012 0.00003 0.00015 0.00003 -0.00046 0.00047 -0.00025 0.00020 -0.00009 0.00013 0.00016 -0.00016 -0.00003 0.00004 -0.00001 0.00000 0.00013 0.00004 -0.00016 0.00009 -0.00013 0.00004 -0.00015 0.00008 0.00021 0.00005 0.00001 -0.00021 -0.00012 -0.00002 0.00000 0.00000 0.00007 0.00008 -0.00096 -0.00092 -0.00102 0.00038 -0.00001 -0.00015 0.00014 0.00222 0.00220 0.00219 0.00269 0.00268 0.00267 0.00018 0.00019 0.00005 0.00037 0.00037 0.00024 0.00035 0.00035 0.00022 0.00086 0.00057 0.00031 0.00061 0.00032 0.00005 0.00060 0.00031 0.00004 -0.00077 -0.00046 -0.00089 -0.00058 -0.00067 -0.00036 0.00260 0.00219 0.00304 0.00263 0.00325 0.00284 -0.00108 -0.00106 -0.00113 -0.00101 -0.00100 -0.00106 -0.00103 -0.00102 -0.00108 -0.00118 -0.00109 -0.00117 -0.00106 -0.00097 -0.00106 -0.00105 -0.00096 -0.00104 0.00018 -0.00018 -0.00005 0.00001 0.00004 0.00002 0.00011 0.00004 0.00001 -0.00001 0.00016 0.00000 0.00009 0.00041 -0.00007 0.00010 -0.00012 0.00013 -0.00010 0.00003 0.00005 0.00006 0.00010 -0.00001 0.00005 0.00003 0.00000 0.00008 0.00015 -0.00041 -0.00005 0.00007 -0.00017 -0.00014 0.00030 -0.00014 0.00021 -0.00005 -0.00009 -0.00002 0.00001 -0.00024 0.00024 0.00012 -0.00060 0.00062 -0.00034 0.00032 -0.00017 0.00018 0.00013 -0.00013 -0.00011 0.00006 0.00001 0.00003 0.00022 -0.00006 -0.00015 0.00019 -0.00024 0.00005 -0.00015 0.00009 0.00030 -0.00004 0.00006 -0.00026 -0.00012 -0.00002 0.00004 -0.00004 0.00009 0.00006 -0.00014 -0.00008 -0.00016 0.00031 -0.00049 -0.00035 -0.00029 0.00309 0.00270 0.00284 0.00339 0.00300 0.00315 -0.00139 -0.00114 -0.00128 -0.00100 -0.00075 -0.00090 -0.00103 -0.00078 -0.00093 0.00069 0.00023 -0.00012 0.00029 -0.00017 -0.00052 0.00028 -0.00018 -0.00053 -0.00160 -0.00154 -0.00191 -0.00184 -0.00169 -0.00162 0.00176 0.00092 0.00239 0.00155 0.00267 0.00184 -0.00045 -0.00054 -0.00061 -0.00041 -0.00050 -0.00057 -0.00050 -0.00059 -0.00066 -0.00180 -0.00165 -0.00174 -0.00169 -0.00155 -0.00164 -0.00161 -0.00146 -0.00155 2.85650 2.63665 2.37579 2.64618 1.88241 2.36653 2.77469 1.94107 1.93588 2.95405 2.91090 2.08657 2.09344 2.90229 2.08674 2.86864 2.08603 2.09672 2.90124 2.89098 2.09012 2.08919 2.08413 2.08711 2.08840 2.08506 2.08681 2.04434 1.91084 1.96803 1.98545 1.93588 1.94968 1.89848 1.89993 1.94005 1.89130 1.88285 1.94278 1.95780 1.91076 1.90110 1.85727 1.89072 1.98610 1.94756 1.87842 1.89599 1.87869 1.87248 1.89793 1.83709 1.86498 1.99189 1.91938 1.94596 2.14796 1.93022 2.20493 2.12914 1.95435 2.19943 1.91860 1.93327 1.92911 1.88727 1.89116 1.90341 1.91790 1.93519 1.93260 1.89314 1.89197 1.89196 1.43925 -2.70273 -0.63185 0.04084 -3.08779 0.00258 3.12051 -1.41086 0.72439 2.82384 2.64839 -1.49955 0.59990 -0.97816 3.13738 1.10251 -3.12611 0.98943 -1.04543 1.10967 -1.05798 -3.09284 -1.24331 2.88674 0.83684 0.88083 -1.27231 2.96097 2.94697 0.79383 -1.25607 2.94320 -0.22321 -1.18124 1.93554 0.83215 -2.33426 -2.78246 0.37262 -0.60150 2.55358 1.42073 -1.70738 3.11210 -1.08644 1.02525 1.06728 -3.13126 -1.01957 -1.13452 0.95013 3.06181 3.11860 1.02589 -1.07498 -1.08501 3.10547 1.00460 1.10283 -0.98988 -3.09076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000033 0.009321 0.002348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.733635e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 9 10 10 11 28 11 7 20 21 7 8 14 15 11 16 10 17 18 12 13 19 22 23 24 25 26 27 1.5115 1.3954 1.2572 1.4003 0.9961 1.2523 1.4682 1.0271 1.0244 1.5632 1.5403 1.1042 1.1078 1.5356 1.1043 1.518 1.1039 1.1095 1.5353 1.5298 1.106 1.1055 1.1028 1.1045 1.1051 1.1034 1.1043 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 11 7 7 20 7 7 7 8 8 14 5 5 5 6 6 11 6 6 6 10 10 17 1 1 1 12 12 13 1 1 2 3 3 4 9 9 9 22 22 23 9 9 9 25 25 26 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 28 20 21 21 8 14 15 14 15 15 6 11 16 11 16 16 10 17 18 17 18 18 12 13 19 13 19 19 2 8 8 4 7 7 22 23 24 23 24 24 25 26 27 26 27 27 117.1275 109.4745 112.7832 113.7608 110.9136 111.7183 108.7827 108.8405 111.1646 108.3512 107.8826 111.3185 112.1746 109.4779 108.9389 106.4003 108.3231 113.8291 111.5516 107.6452 108.6139 107.6505 107.2752 108.7356 105.2647 106.8619 114.1236 109.9718 111.4934 123.0566 110.5965 126.3416 121.9799 111.9893 126.0151 109.9366 110.7633 110.5125 108.1351 108.3524 109.0721 109.8945 110.8796 110.7274 108.4714 108.3967 108.398 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 10 9 9 28 28 20 20 20 21 21 21 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 5 5 6 6 16 16 6 6 17 17 18 18 1 1 1 13 13 13 19 19 19 1 1 1 12 12 12 19 19 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 13 19 2 8 4 7 6 11 16 6 11 16 5 11 16 5 11 16 5 11 16 10 17 18 10 17 18 10 17 18 3 4 3 4 3 4 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 82.4711 -154.8506 -36.1931 2.322 -176.8893 0.1677 178.8085 -81.0131 41.3501 161.6314 151.5469 -86.0899 34.1914 -55.9648 179.8235 63.2428 -179.0551 56.7332 -59.8475 63.6387 -60.573 -177.1536 -71.2758 165.385 47.9543 50.4507 -72.8885 169.6808 168.8326 45.4934 -71.9373 168.7246 -12.7007 -67.5708 111.0039 47.7752 -133.6501 -159.5242 21.2964 -34.6002 146.2204 81.2488 -97.9306 178.3357 -62.2173 58.7772 61.1741 -179.3789 -58.3844 -64.9747 54.4722 175.4668 178.7858 58.8742 -61.492 -62.0692 178.0192 57.6529 63.2796 -56.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306321 0.000000 6.304410 4.421274 0.000000 6.732313 5.461420 2.267715 0.000000 4.645084 3.903842 3.537330 2.779671 0.000000 3.726160 2.859997 3.204340 3.252343 2.494111 0.000000 4.390501 3.099032 2.387545 2.442935 1.461610 1.537637 0.000000 2.346358 2.431302 4.590058 4.622272 3.008776 1.531488 2.578569 0.000000 1.431085 2.715234 7.093985 7.813827 5.694290 4.910875 5.391976 3.679468 0.000000 1.365793 1.223494 4.946977 5.518023 3.687998 2.549321 3.154309 1.512774 2.365887 0.000000 5.845077 4.346321 1.359770 1.224400 2.401735 2.498206 1.519591 3.891697 6.823797 4.558086 0.000000 2.407234 2.770665 6.891020 7.698649 5.440179 5.231118 5.270582 4.229950 1.521106 2.844757 6.678646 0.000000 2.407329 4.212456 8.542389 9.090512 6.830828 6.130204 6.703580 4.736212 1.521081 3.670646 8.174273 2.520230 0.000000 4.020592 2.785769 2.991015 3.638476 3.423624 1.097967 2.159537 2.161681 5.046189 2.778499 2.746652 5.444689 6.342258 0.000000 4.486530 3.930560 3.581109 3.026956 2.803135 1.098305 2.167813 2.146523 5.779465 3.470365 2.674607 6.201291 6.875864 1.753962 0.000000 4.181768 2.487989 2.450996 3.236083 2.074329 2.188994 1.094291 2.901804 4.933584 2.915545 2.131568 4.603113 6.340068 2.493828 3.083914 0.000000 2.566814 3.096816 5.284035 5.281363 3.983488 2.143510 3.498946 1.096566 3.912525 2.115935 4.636154 4.793300 4.771200 2.480967 2.406842 3.889382 0.000000 2.578416 3.133674 5.107192 4.737581 2.681277 2.174955 2.824437 1.095024 3.945240 2.132348 4.187476 4.359753 4.806424 3.076018 2.521174 3.255240 1.774196 0.000000 2.064629 2.698440 7.077168 8.049754 6.217182 5.080470 5.666082 4.011306 1.097337 2.644728 6.989102 2.156889 2.130778 4.975796 5.980518 5.149234 4.115213 4.528354 0.000000 5.163170 4.667722 3.927201 2.572838 1.019180 2.699608 2.049112 3.281177 6.346014 4.281512 2.614517 6.247736 7.386202 3.699576 2.590274 2.931332 4.080379 2.833381 6.884127 0.000000 5.411314 4.481213 3.579587 2.827708 1.019059 3.377255 2.048515 3.966336 6.322553 4.454229 2.564280 5.846800 7.482785 4.188759 3.701915 2.369680 4.973904 3.640927 6.856516 1.635718 0.000000 3.341036 3.770604 7.853427 8.736713 6.457250 6.321490 6.322607 5.309676 2.164827 3.913648 7.704435 1.095970 2.638496 6.497041 7.295975 5.600119 5.819348 5.412625 2.629132 7.281487 6.793856 0.000000 2.871446 2.262081 6.159054 7.216803 5.196891 4.949395 4.831866 4.235652 2.195556 2.800442 6.121856 1.092708 3.462549 5.031094 5.999284 4.007364 4.901283 4.533251 2.423065 6.089847 5.517317 1.742204 0.000000 2.553883 3.089548 6.817771 7.347311 4.866010 5.103255 4.981481 4.092560 2.175535 2.955648 6.429531 1.095678 2.951218 5.526728 6.005355 4.404348 4.784046 3.958373 3.058639 5.650138 5.216031 1.774578 1.766250 0.000000 3.367476 4.846688 9.248733 9.955559 7.700579 7.040770 7.533617 5.712700 2.174949 4.517689 8.984470 2.796191 1.094188 7.176136 7.846188 7.057194 5.777847 5.829705 2.483503 8.323181 8.283601 2.476588 3.685682 3.392073 0.000000 2.649163 4.623037 8.862131 9.345389 7.230910 6.235276 7.033944 4.799183 2.161499 3.938973 8.469515 3.469844 1.095289 6.392736 6.870848 6.792196 4.581495 4.934075 2.470270 7.679623 7.982726 3.684433 4.311366 3.902569 1.778095 0.000000 2.680758 4.657421 8.802431 9.117850 6.670686 6.306807 6.780118 4.860164 2.167875 3.977744 8.290591 2.785123 1.095620 6.695150 6.984334 6.489986 4.976187 4.679272 3.053974 7.174621 7.289669 2.907508 3.846117 2.804895 1.779886 1.757359 0.000000 7.267548 5.385011 0.980903 2.387645 4.276772 4.028903 3.261323 5.478678 8.066827 5.909367 1.950318 7.860609 9.516187 3.778293 4.227826 3.407153 6.112911 5.975590 8.022558 4.534489 4.215700 8.810605 7.106077 7.783428 10.220991 9.817180 9.779061 0.000000 2.0369397 0.3039545 0.2954938 -10.02965 -10.02244 -9.95626 -9.93822 -9.90608 -9.90478 -9.88629 -9.87439 -1.03782 -1.02892 -0.95157 -0.94886 -0.82690 -0.73772 -0.71298 -0.66251 -0.62607 -0.60817 -0.56288 -0.53263 -0.49543 -0.46649 -0.45709 -0.45088 -0.42983 -0.41984 -0.41167 -0.40456 -0.39896 -0.38689 -0.36776 -0.36081 -0.35258 -0.34580 -0.34162 -0.32378 -0.31674 -0.31507 -0.31069 -0.30127 -0.28767 -0.28212 -0.25442 -0.23753 -0.22212 -0.19122 -0.04416 -0.03483 0.03863 0.06788 0.08366 0.09703 0.10281 0.11713 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2.111039 2.153585 1.104294 2.789790 5.036344 2.843547 2.154939 5.264138 6.420151 2.465319 3.070027 0.000000 2.475112 3.274369 5.130483 5.559766 3.899683 2.200102 3.524346 1.103943 3.966604 2.143048 4.707508 4.826907 4.589889 2.643655 2.431318 3.841405 0.000000 2.811352 3.032434 4.909811 4.850430 2.492169 2.153937 2.682828 1.109466 4.179241 2.134576 4.121040 4.478610 5.176294 3.081715 2.546803 2.997855 1.782424 0.000000 2.116060 2.434109 6.567654 7.888449 6.129015 4.985586 5.489568 4.042114 1.106014 2.575790 6.702883 2.177263 2.191692 4.821805 5.946618 4.796816 4.313399 4.592958 0.000000 5.675884 4.818336 3.987367 2.559588 1.027145 2.917627 2.092555 3.554022 6.888134 4.580953 2.622601 6.959083 8.083109 3.873778 2.796244 2.973856 4.309195 3.039384 7.044968 0.000000 5.319088 4.120500 4.129169 3.238588 1.024419 3.376356 2.101724 3.717931 6.250300 4.202114 2.962077 6.044738 7.612843 4.217101 3.777672 2.325324 4.716554 3.164919 6.342768 1.689871 0.000000 3.442717 4.090211 8.376847 9.297891 7.029991 6.679249 6.859645 5.508286 2.176443 4.165294 8.236235 1.105521 2.840658 6.834951 7.606061 6.122662 5.865699 5.575301 2.547741 7.979231 6.965118 0.000000 2.748258 2.786278 6.892558 7.617282 5.302647 5.253719 5.217492 4.206789 2.184934 2.956529 6.612449 1.102824 3.521720 5.548650 6.199635 4.485227 4.816269 4.150798 2.491343 6.271288 5.185639 1.788119 0.000000 2.716899 3.989103 8.130946 8.680378 6.136365 5.958118 6.235129 4.589687 2.182986 3.594593 7.732448 1.104456 2.827619 6.357070 6.726179 5.735451 4.855374 4.407506 3.095955 6.982045 6.163034 1.791896 1.797787 0.000000 3.397582 4.854185 8.993130 10.182355 8.160640 7.015313 7.729891 5.772732 2.170765 4.563260 9.041928 2.845561 1.105106 6.940623 7.805502 7.169771 5.663114 6.169110 2.553130 9.008428 8.406624 2.667364 3.846249 3.206214 0.000000 2.649907 4.362918 8.076023 9.286431 7.489768 5.928233 6.928264 4.745970 2.181955 3.799661 8.159311 3.524048 1.103352 5.768823 6.590305 6.553257 4.393801 5.337993 2.525029 8.232224 7.938038 3.850719 4.351527 3.828018 1.792005 0.000000 2.670449 4.772669 8.774262 9.626123 7.401565 6.344163 7.184647 4.914118 2.180741 4.056542 8.591292 2.823934 1.104289 6.487056 6.964531 6.842743 4.626553 5.140295 3.107791 8.136712 7.746787 3.189312 3.830409 2.629970 1.791923 1.790515 0.000000 7.124508 5.307256 0.996107 2.398796 4.450333 3.870602 3.302608 5.333991 7.998841 5.769418 1.970560 8.560898 9.196745 3.488525 4.081918 3.536958 6.004250 5.815475 7.516661 4.558325 4.820488 9.348953 7.865803 9.124706 9.946651 8.998940 9.746668 0.000000 1.9832548 0.2860501 0.2806775 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= 155 155 156 156 156 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5307 LenP2D= 17632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 155 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.287298721278 -668.416023373260 -0.128724651982 -668.523050442908 -0.107027069648 -667.770525052376 0.752525390532 -668.602736077743 -0.832211025367 -668.669209991520 -0.066473913777 -668.676703149279 -0.007493157759 -668.676946503299 -0.000243354020 -668.676952760833 -0.000006257534 -668.676960824227 -0.000008063393 -668.676954687690 0.000006136537 -668.676954857054 -0.000000169364 -668.676954854846 0.000000002208 -668.676954902251 -0.000000047405 -668.676954915427 -0.000000013176 -668.676954915706 -0.000000000279 -668.676954915725 -0.000000000019 -668.676954915745 -0.000000000020 -668.676954916 18 6.664772398999e+02 -3.240296232951e+03 1.067927822655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 498073600 MDV= 415022635 LenX= 415022635 LenY= 414996594 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30127332e-01 4.14651110e-03 -2.10894196e-01 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 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001712695 -0.024869132 -0.002947836 -0.007199659 0.042198645 -0.008001253 0.008787334 0.024502692 -0.011939544 -0.035795634 -0.027314575 0.010800182 0.010095841 -0.008314965 0.005655618 0.002761017 0.002545550 -0.001587453 -0.004460883 0.002755356 0.005535770 -0.005210956 0.001689055 -0.000883504 0.028234011 0.025053102 0.007137686 -0.019891747 -0.040705340 -0.002934263 0.026231089 0.008620787 -0.009340696 0.005603821 0.016956192 0.008843816 -0.003320139 -0.011908706 -0.001064191 0.000079911 0.004798467 -0.002860074 -0.004294865 -0.005850452 0.001207714 0.004832809 0.003528704 -0.005275922 0.003650194 -0.006300035 -0.002722178 0.000840580 -0.003701738 0.004470489 -0.002833932 0.005077918 -0.006470544 -0.002934095 -0.011121426 -0.000308787 0.001484573 0.005478523 0.010105944 0.007456812 -0.000204541 0.002916985 -0.004717736 0.000328439 -0.002859225 -0.000195583 -0.004826658 0.004696920 0.002618745 0.005065306 -0.000226160 0.002180819 -0.003548028 -0.005623380 0.000264936 -0.001701083 0.006560715 -0.012554568 0.001767940 -0.002886830 0.042198645 0.011832230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.697662506536 -668.697804408025 -0.000141901489 -668.697804528572 -0.000000120547 -668.697768783574 0.000035744999 -668.697768491845 0.000000291729 -668.697768975126 -0.000000483281 -668.697769006788 -0.000000031662 -668.697769037775 -0.000000030987 -668.697769038703 -0.000000000927 -668.697769038722 -0.000000000020 -668.697769038758 -0.000000000036 -668.697769039 11 6.655869826080e+02 -3.205505565648e+03 1.051240652708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 498073600 MDV= 415022635 LenX= 415022635 LenY= 414996594 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811972 -18.797153 -18.769343 -18.755233 -13.980756 -10.034219 -10.023193 -9.960973 -9.945007 -9.905890 -9.905473 -9.892005 -9.889903 -1.017735 -0.998855 -0.937653 -0.922263 -0.815525 -0.729713 -0.709123 -0.657763 -0.627930 -0.592946 -0.547392 -0.528519 -0.490895 -0.470596 -0.447501 -0.441793 -0.418298 -0.414557 -0.407204 -0.399716 -0.393398 -0.378473 -0.370200 -0.359424 -0.348295 -0.347927 -0.338988 -0.323395 -0.319928 -0.315350 -0.308795 -0.297823 -0.285092 -0.277008 -0.250928 -0.236105 -0.221321 -0.192424 -0.052535 -0.040274 0.035287 0.060082 0.064470 0.086651 0.103933 0.111337 0.115906 0.117843 0.128491 0.142633 0.148323 0.149154 0.154872 0.168173 0.171462 0.174165 0.180440 0.184693 0.187918 0.193960 0.199709 0.207713 0.212866 0.225429 0.244075 0.263771 0.269062 0.274202 0.284235 0.286149 0.296357 0.308851 0.313645 0.326928 0.335972 0.357201 0.369739 0.374497 0.379990 0.399960 0.410933 0.426002 0.436491 0.449432 0.456501 0.475490 0.484428 0.499492 0.510198 0.525630 0.533797 0.574840 0.590484 0.612384 0.619786 0.659905 0.673909 0.703048 0.739666 0.766015 0.799364 0.805241 0.815278 0.825583 0.845983 0.848778 0.878662 0.897108 0.925116 0.945069 0.956129 0.964125 0.981008 0.993133 1.017308 1.045867 1.055603 1.079271 1.095874 1.098693 1.114692 1.126345 1.171322 1.198896 1.233079 1.255842 1.294608 1.318956 1.383635 1.429936 1.582932 1.668939 1.690809 1.761729 22.364230 22.436613 22.482516 22.576276 22.622948 22.628561 22.633470 22.668867 31.476683 41.452211 41.518325 41.527663 41.558364 29.116102 29.115516 29.117276 29.117083 22.049464 15.956770 15.957655 15.960845 15.958435 15.955620 15.957423 15.956202 15.956325 2.509854 2.478363 2.850062 2.799876 1.773860 1.518960 1.520464 1.645786 1.366063 1.711556 1.798106 1.547107 1.512897 1.303559 1.355314 1.391192 2.265014 1.375635 1.504815 1.629192 1.684750 1.272654 1.559672 1.395383 1.634557 1.253778 1.508077 1.754169 1.363624 1.329624 1.365358 1.496576 1.891374 2.372853 2.312926 2.420648 2.404201 1.740878 2.315126 2.256282 1.557444 2.279285 1.324786 1.191708 1.091377 1.082964 1.197101 1.566149 1.346923 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85923 0.95130 0.91161 0.98771 1.17289 1.24707 0.16317 0.38255 0.47137 1.13252 0.85918 0.97330 0.85846 1.28898 1.06798 1.02440 0.44736 0.22364 0.38833 1.13238 0.85936 0.95516 0.88691 1.14405 1.19785 1.10081 0.36110 0.44051 0.33119 1.13254 0.85916 0.97737 0.84738 1.10820 1.08045 1.18634 0.24655 0.38720 0.41131 1.15930 0.83118 0.83047 0.77586 1.16130 1.00794 0.91221 0.48345 0.25524 0.17710 1.17431 0.81420 0.72646 0.63316 0.85432 0.90082 0.89757 0.08384 0.15447 0.16737 1.17433 0.81411 0.73002 0.59490 0.87162 0.92650 0.80695 0.07444 0.18699 0.02449 1.17422 0.81417 0.72402 0.66291 0.86586 0.88287 0.94626 0.07056 0.16091 0.20404 1.17451 0.81408 0.75089 0.53486 0.77437 0.82325 0.92315 0.01572 0.08162 0.07477 1.17470 0.81397 0.81015 0.24484 0.82307 0.89201 0.70482 0.02857 0.06148 0.17231 1.17475 0.81380 0.81367 0.25935 0.92253 0.72151 0.76024 0.11338 0.15212 0.12851 1.17423 0.81434 0.72731 0.68228 0.93245 0.92345 0.86158 0.22956 0.21397 0.12369 1.17423 0.81432 0.72662 0.68966 0.87968 0.91404 0.92381 0.14850 0.19325 0.22119 0.51022 0.24898 0.51303 0.27245 0.50529 0.18207 0.50820 0.24329 0.49694 0.22544 0.51308 0.25445 0.49662 0.22014 0.50116 0.21200 0.50796 0.27983 0.50915 0.23994 0.50818 0.27120 0.50798 0.28437 0.50935 0.25899 0.50848 0.26775 0.47327 0.14895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.279342 -0.264146 -0.409313 -0.236497 -0.594067 -0.406536 -0.204356 -0.505816 0.032773 0.274092 0.140136 -0.682868 -0.685284 0.240796 0.214528 0.312636 0.248512 0.277624 0.232469 0.283233 0.286833 0.212211 0.250903 0.220627 0.207647 0.231664 0.223766 0.377776 0.00000 6.36416570e-01 -6.85022320e-02 -8.10363005e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6176 -0.1741 -0.2060 1.6399 -73.6520 -78.7181 -72.9325 -0.8330 4.0647 1.5229 1.4489 -3.6172 2.1683 -0.8330 4.0647 1.5229 71.7712 -7.8810 -2.2772 -15.0180 36.7505 -27.7410 -25.3708 3.9183 -1.3102 7.1214 -4312.2668 -382.9026 -414.9452 -116.1414 76.3954 -44.6457 3.8503 -93.5488 0.0266 -715.6227 -672.5216 -133.3299 -50.0906 -22.5208 -37.0307 0 -668.697769 9.274E-9 5.792E-5 1.0772087,-2.6893156,1.6121068,-0.619291,3.0219963,1.1322686 C01 [X(C8H15N1O4)] 0.6364166 -0.0685022 -0.0810363 @ -0.000079791 0.000032448 -0.000056290 -0.000031055 -0.000022233 -0.000044080 0.000050923 -0.000013218 0.000089788 -0.000075549 -0.000035751 0.000059555 0.000031354 0.000011933 0.000115968 -0.000064701 0.000027663 0.000004498 0.000187566 0.000086396 0.000024903 0.000089393 -0.000167367 -0.000185122 -0.000012839 -0.000011882 0.000042102 0.000068760 0.000079196 0.000155225 -0.000080351 0.000057342 -0.000161708 0.000061263 -0.000073798 -0.000061295 0.000011685 -0.000050876 -0.000019706 -0.000005686 0.000019312 0.000002552 -0.000012759 -0.000028861 -0.000037867 0.000008830 -0.000025868 0.000012851 0.000005577 0.000016906 0.000035861 -0.000027898 0.000034450 0.000045725 -0.000010370 0.000028385 0.000004085 -0.000018617 -0.000039428 -0.000053381 -0.000017382 0.000006242 -0.000001241 0.000018074 0.000012329 -0.000013872 -0.000039984 -0.000008758 0.000038694 -0.000029906 0.000010644 0.000036253 0.000011531 0.000027913 -0.000004406 -0.000002716 0.000007318 -0.000017119 -0.000013388 0.000000056 0.000004843 -0.000021964 0.000019510 -0.000016817 174.08989999999994 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000226462 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3932.inp" -scrdir="/scratch/" chk=000226462-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 000226462 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000074 0.089663 0.032518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.096128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.9801702637 160 372 160 51 51 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332696 0.000000 6.143957 4.325451 0.000000 6.975309 5.485240 2.320901 0.000000 4.899336 3.883302 3.718965 2.859120 0.000000 3.749976 2.945648 2.999684 3.465628 2.503649 0.000000 4.530602 3.108758 2.434997 2.487540 1.468248 1.563221 0.000000 2.396130 2.479261 4.405262 4.818547 2.973269 1.540297 2.568692 0.000000 1.511495 2.786045 7.019547 8.070124 6.012172 5.021752 5.599155 3.808253 0.000000 1.395351 1.257239 4.781183 5.646374 3.755678 2.562414 3.194755 1.517963 2.480923 0.000000 5.922665 4.314155 1.400296 1.252305 2.493148 2.521895 1.535606 3.903775 6.952590 4.558906 0.000000 2.476412 3.294878 7.573410 8.373381 6.036030 5.680011 5.910791 4.453525 1.535324 3.187057 7.337846 0.000000 2.417139 4.184209 8.235665 9.319199 7.283202 6.063746 6.874624 4.768926 1.529825 3.680154 8.208788 2.572451 0.000000 3.944902 2.921407 2.637037 3.799139 3.440606 1.104167 2.185030 2.195404 5.064630 2.771537 2.716479 5.922443 6.047404 0.000000 4.505074 4.027516 3.392012 3.363027 2.778891 1.107750 2.188424 2.161949 5.888219 3.487102 2.750591 6.569547 6.796094 1.788146 0.000000 4.214596 2.364008 2.597969 3.232757 2.111039 2.153585 1.104293 2.789789 5.036344 2.843548 2.154939 5.264138 6.420151 2.465319 3.070028 0.000000 2.475112 3.274368 5.130483 5.559766 3.899683 2.200102 3.524346 1.103943 3.966603 2.143048 4.707508 4.826906 4.589889 2.643655 2.431318 3.841405 0.000000 2.811353 3.032434 4.909811 4.850430 2.492169 2.153937 2.682828 1.109467 4.179241 2.134577 4.121040 4.478610 5.176294 3.081715 2.546802 2.997855 1.782424 0.000000 2.116060 2.434109 6.567654 7.888449 6.129015 4.985585 5.489567 4.042114 1.106014 2.575789 6.702882 2.177264 2.191692 4.821805 5.946617 4.796816 4.313398 4.592958 0.000000 5.675885 4.818336 3.987367 2.559588 1.027146 2.917627 2.092556 3.554022 6.888135 4.580954 2.622601 6.959083 8.083110 3.873779 2.796244 2.973857 4.309195 3.039384 7.044968 0.000000 5.319088 4.120499 4.129169 3.238589 1.024418 3.376355 2.101724 3.717930 6.250300 4.202114 2.962077 6.044737 7.612843 4.217100 3.777672 2.325324 4.716554 3.164919 6.342768 1.689872 0.000000 3.442717 4.090211 8.376848 9.297891 7.029991 6.679249 6.859645 5.508286 2.176444 4.165294 8.236235 1.105522 2.840658 6.834951 7.606061 6.122661 5.865698 5.575301 2.547741 7.979231 6.965118 0.000000 2.748257 2.786278 6.892558 7.617282 5.302647 5.253719 5.217492 4.206789 2.184934 2.956529 6.612449 1.102823 3.521719 5.548650 6.199635 4.485227 4.816269 4.150798 2.491343 6.271289 5.185638 1.788118 0.000000 2.716899 3.989103 8.130946 8.680379 6.136365 5.958118 6.235129 4.589688 2.182985 3.594593 7.732448 1.104455 2.827618 6.357070 6.726179 5.735451 4.855374 4.407507 3.095954 6.982046 6.163034 1.791896 1.797787 0.000000 3.397582 4.854185 8.993130 10.182356 8.160640 7.015313 7.729890 5.772732 2.170766 4.563259 9.041928 2.845562 1.105106 6.940623 7.805502 7.169771 5.663114 6.169111 2.553131 9.008429 8.406624 2.667364 3.846249 3.206213 0.000000 2.649908 4.362918 8.076024 9.286432 7.489768 5.928233 6.928263 4.745970 2.181955 3.799660 8.159311 3.524048 1.103352 5.768823 6.590304 6.553257 4.393800 5.337993 2.525029 8.232225 7.938037 3.850719 4.351527 3.828018 1.792005 0.000000 2.670449 4.772670 8.774262 9.626123 7.401566 6.344162 7.184647 4.914119 2.180741 4.056542 8.591291 2.823935 1.104289 6.487056 6.964530 6.842743 4.626553 5.140296 3.107791 8.136712 7.746787 3.189313 3.830409 2.629971 1.791923 1.790515 0.000000 7.124508 5.307256 0.996107 2.398796 4.450333 3.870602 3.302608 5.333990 7.998841 5.769419 1.970559 8.560898 9.196746 3.488525 4.081918 3.536958 6.004250 5.815475 7.516661 4.558325 4.820488 9.348953 7.865803 9.124706 9.946651 8.998941 9.746669 0.000000 C8H15NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,6,8,9,7,10,11,5,2,3,4,1/E:(1,2)/CRV:7.3,8.3,10.1,12.1/rA:28OO1OO1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s1;s1s2s8;s3s4s7;s9;s9;s6;s6;s7;s8;s8;s9;s5;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9832550 0.2860501 0.2806775 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= 5886 NPrTT= 29721 LenC2= 5307 LenP2D= 17632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 155 155 155 155 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.313654471013 -668.433642571724 -0.119988100711 -668.509654108695 -0.076011536971 -667.852924562191 0.656729546504 -668.644394534668 -0.791469972477 -668.682649890421 -0.038255355754 -668.697146129405 -0.014496238984 -668.697569367496 -0.000423238091 -668.697580251553 -0.000010884056 -668.697598216831 -0.000017965278 -668.697770682357 -0.000172465526 -668.697770856832 -0.000000174475 -668.697770803199 0.000000053633 -668.697770906119 -0.000000102920 -668.697770917605 -0.000000011487 -668.697770917777 -0.000000000172 -668.697770917815 -0.000000000038 -668.697770917820 -0.000000000005 -668.697770918 18 6.655869024485e+02 -3.205505399886e+03 1.051240556256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048474. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.39D-15 1.15D-09 XBig12= 1.32D+02 4.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.39D-15 1.15D-09 XBig12= 6.71D+01 2.99D+00. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 8.84D-02 3.30D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 3.37D-05 5.07D-04. 46 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 2.43D-09 4.21D-06. 5 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 2.02D-13 5.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.254 -0.763 95.109 0.367 2.455 89.703 194.995 -8.820 163.579 4.088 19.196 160.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT994.800S Tue Jan 9 04:14:00 2018 -18.81198 -18.79715 -18.76935 -18.75523 -13.98076 -10.03423 -10.02319 -9.96097 -9.94501 -9.90589 -9.90547 -9.89200 -9.88991 -1.01774 -0.99885 -0.93766 -0.92226 -0.81553 -0.72971 -0.70912 -0.65776 -0.62793 -0.59295 -0.54740 -0.52852 -0.49089 -0.47060 -0.44750 -0.44179 -0.41830 -0.41456 -0.40720 -0.39972 -0.39340 -0.37847 -0.37020 -0.35942 -0.34829 -0.34793 -0.33899 -0.32340 -0.31993 -0.31535 -0.30879 -0.29782 -0.28509 -0.27701 -0.25093 -0.23611 -0.22132 -0.19243 -0.05254 -0.04027 0.03528 0.06008 0.06446 0.08665 0.10393 0.11134 0.11591 0.11784 0.12849 0.14263 0.14832 0.14915 0.15487 0.16817 0.17146 0.17416 0.18044 0.18469 0.18791 0.19396 0.19970 0.20771 0.21287 0.22542 0.24406 0.26376 0.26906 0.27419 0.28423 0.28615 0.29636 0.30884 0.31364 0.32693 0.33597 0.35720 0.36974 0.37449 0.37997 0.39995 0.41094 0.42599 0.43647 0.44943 0.45650 0.47549 0.48442 0.49951 0.51021 0.52563 0.53378 0.57485 0.59048 0.61238 0.61978 0.65991 0.67391 0.70305 0.73966 0.76601 0.79936 0.80526 0.81528 0.82559 0.84596 0.84877 0.87866 0.89711 0.92511 0.94507 0.95614 0.96412 0.98101 0.99314 1.01731 1.04586 1.05560 1.07927 1.09587 1.09870 1.11469 1.12635 1.17132 1.19889 1.23307 1.25584 1.29461 1.31896 1.38364 1.42992 1.58294 1.66893 1.69081 1.76172 22.36423 22.43661 22.48252 22.57627 22.62295 22.62856 22.63346 22.66887 31.47668 41.45220 41.51832 41.52766 41.55836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.279371 -0.264178 -0.409335 -0.236496 -0.594027 -0.406749 -0.204588 -0.505492 0.032879 0.274094 0.140215 -0.682962 -0.685285 0.240837 0.214575 0.312712 0.248456 0.277568 0.232434 0.283246 0.286843 0.212219 0.250905 0.220641 0.207649 0.231654 0.223761 0.377794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.279371 -0.264178 -0.031541 -0.236496 -0.023937 0.048663 0.108124 0.020531 0.265314 0.274094 0.140215 0.000803 -0.022221 0.00000 6.30019092e-01 -7.90249893e-02 1.14046954e-01 1.39254166e+02 -7.62763564e-01 9.51094364e+01 3.67214316e-01 2.45548000e+00 8.97033508e+01 -6.4502 -0.0001 0.0005 0.0007 3.6924 7.2189 17.8212 34.8696 43.7739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7451 34.8309 43.7315 63.8073 77.1822 102.1251 151.8023 176.4725 184.8489 207.4442 209.1322 233.2687 274.2824 281.1568 333.0134 374.8853 383.9094 422.7615 467.4387 502.7759 550.7533 576.4008 609.1563 669.9934 690.5699 704.0221 766.2974 790.0509 847.7006 904.7431 907.1867 925.5837 941.2295 965.0750 973.6371 1039.6611 1068.5315 1094.0879 1122.5202 1137.9667 1158.5789 1163.2072 1184.3561 1222.9743 1225.4319 1275.1280 1299.4716 1318.7742 1332.4729 1336.8874 1356.4685 1378.4470 1387.0696 1395.9453 1430.0442 1456.4261 1460.3728 1464.4045 1472.4112 1487.0426 1623.1782 1649.6102 1656.0882 2982.5017 2988.8939 2992.9612 2997.0878 3027.7847 3045.5798 3066.2415 3075.9681 3083.8959 3093.2061 3098.3249 3104.3103 3450.5264 3501.9657 3573.0130 4.6004 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