Gaussian 09 GINC-KIMIK2028 CBGUSER 000229813 EM64L-G09RevD.01 5-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 224.12869999999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10002.inp" -scrdir="/scratch/" chk=000229813.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229813 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R28 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 13 13 14 14 15 15 16 16 17 10 29 9 10 12 7 9 21 12 27 28 8 10 18 12 19 20 11 13 14 15 22 16 23 17 24 17 25 26 1.3692 0.9979 1.2224 1.2049 1.2201 1.4739 1.4026 1.0206 1.3911 1.0125 1.0158 1.5324 1.5345 1.1344 1.5211 1.1149 1.1158 1.4918 1.4017 1.4016 1.3976 1.0916 1.3973 1.0908 1.3989 1.0897 1.3995 1.0898 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 12 12 27 5 5 5 8 8 10 7 7 7 12 12 19 2 2 5 1 1 3 9 9 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 9 21 21 27 28 28 8 10 18 10 18 18 12 19 20 19 20 20 5 11 11 3 7 7 13 14 14 6 8 8 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 113.0732 120.3932 117.1498 122.4523 118.1399 122.7558 114.6271 112.5951 107.6349 109.2683 108.2876 110.1759 108.7755 115.5141 109.8151 110.9504 107.9545 107.0763 104.9522 119.745 125.2537 115.0007 121.3276 109.0169 129.6538 118.5929 120.808 120.5743 120.4028 121.2114 118.2164 119.5433 120.026 120.4292 119.5094 120.512 119.9734 120.0682 119.8606 120.0705 120.1071 119.859 120.0338 120.1928 119.92 119.8868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 29 29 9 9 9 21 21 21 7 7 21 21 27 27 28 28 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 7 7 19 19 20 20 2 2 5 5 9 9 14 14 9 9 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 7 8 10 18 8 10 18 2 11 2 11 4 8 4 8 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 4 6 4 6 4 6 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 0.1514 179.7164 107.3005 -133.4294 -15.4666 -71.9298 47.3403 165.3031 -0.4466 179.287 178.7417 -1.5247 -8.0804 176.5937 -163.0421 21.632 -57.1866 -179.5334 64.8962 -176.0763 61.577 -53.9935 65.0699 -57.2769 -172.8473 147.5178 -32.9649 -90.4995 89.0178 29.2371 -151.2456 143.4189 -41.2948 -93.2482 82.0382 19.2882 -165.4254 54.4545 -123.7463 -125.2623 56.5369 -179.0441 0.5045 -0.839 178.7096 178.7458 -0.4317 0.5807 -178.5968 0.4886 -179.8025 -179.0582 0.6508 0.0279 -179.819 179.2099 -0.6369 0.1134 179.882 -179.5949 0.1737 -0.3739 179.8574 179.4727 -0.296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7170 LenP2D= 23715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.00D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00324 0.00561 0.00908 0.01048 0.01267 0.01687 0.01810 0.01852 0.02045 0.02086 0.02092 0.02098 0.02102 0.02107 0.02111 0.02114 0.02116 0.03072 0.03476 0.04259 0.04438 0.05043 0.05159 0.05720 0.06214 0.06873 0.09934 0.14372 0.15205 0.15756 0.15897 0.15951 0.15999 0.16000 0.16005 0.16022 0.16437 0.17724 0.18794 0.21979 0.21998 0.22708 0.23500 0.23933 0.24301 0.24403 0.24904 0.25088 0.25608 0.26689 0.29237 0.29858 0.30502 0.31912 0.32087 0.32104 0.34594 0.34725 0.34782 0.34822 0.34845 0.34908 0.36103 0.41664 0.41753 0.44253 0.44293 0.45243 0.45532 0.45696 0.45792 0.46521 0.47190 0.48043 0.51325 0.52955 0.83514 0.94232 0.99024 1.01708 RFO step: Lambda=-9.02660262D-07. 1 2 3 0.00195372 0.00000151 0.00000000 0.00000101 0.00000031 0.00000031 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 R28 R29 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 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 D62 D63 D64 D65 2.62315 1.88135 2.42367 2.36762 2.40091 2.78072 2.60578 1.93628 2.59399 1.92961 1.95911 2.95432 2.89211 2.08946 2.92019 2.08858 2.08892 2.83748 2.68130 2.68460 2.66365 2.06837 2.66653 2.07226 2.67358 2.06959 2.67316 2.06948 2.07019 1.92366 2.14304 2.00628 2.10255 2.03103 2.16743 2.07420 2.00436 1.85801 1.89701 1.88913 1.91130 1.90136 2.08937 1.89826 1.90877 1.82452 1.86887 1.86085 2.10960 2.11750 2.05608 2.15181 1.94805 2.18284 2.04354 2.15776 2.08186 2.14956 2.05883 2.07439 2.10181 2.06078 2.12059 2.09809 2.11924 2.06558 2.09563 2.09208 2.09548 2.09748 2.09023 2.09546 2.09143 2.09730 2.09444 -0.01278 3.09697 1.78808 -2.40489 -0.35924 -1.61915 0.47107 2.51672 -0.13013 3.00814 -2.99193 0.14633 -0.01570 -3.12574 -2.99953 0.17361 -1.42286 2.76699 0.74109 2.78747 0.69413 -1.33177 0.71679 -1.37655 2.88073 2.87681 -0.29730 -1.24293 1.86615 0.83406 -2.34006 -3.05819 0.05350 -0.92813 2.18356 1.04195 -2.12954 0.16954 -2.96543 -2.96870 0.17951 3.13550 -0.00686 -0.01242 3.12841 -3.13927 0.02837 0.00908 -3.10646 0.00609 -3.13696 -3.13471 0.00542 0.00056 -3.13564 3.11690 -0.01931 0.00367 3.13919 -3.13646 -0.00094 -0.00699 3.14067 3.12920 -0.00633 -0.00004 -0.00002 -0.00010 0.00002 -0.00008 0.00002 0.00009 -0.00001 0.00003 0.00000 0.00013 0.00016 0.00006 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00024 -0.00012 -0.00013 -0.00006 0.00010 -0.00004 0.00009 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00049 -0.00013 -0.00017 -0.00018 -0.00012 0.00007 0.00007 -0.00009 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00010 -0.00019 0.00029 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00010 0.00007 0.00002 0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00009 0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00011 -0.00011 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00006 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00003 -0.00007 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00006 -0.00003 -0.00006 -0.00007 -0.00001 0.00003 -0.00030 0.00002 -0.00001 0.00012 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00014 -0.00004 -0.00008 0.00020 -0.00004 -0.00008 -0.00010 -0.00018 0.00014 0.00023 -0.00003 0.00029 0.00005 0.00014 -0.00028 -0.00008 -0.00018 -0.00001 -0.00017 0.00018 0.00001 -0.00005 0.00004 -0.00014 0.00015 -0.00002 0.00000 -0.00022 0.00021 0.00001 -0.00002 0.00000 0.00001 0.00011 -0.00012 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00012 0.00009 0.00063 0.00069 0.00052 -0.00002 0.00004 -0.00013 -0.00012 -0.00100 0.00059 -0.00030 0.00002 0.00024 -0.00062 -0.00039 -0.00064 -0.00051 -0.00039 -0.00057 -0.00044 -0.00032 -0.00075 -0.00062 -0.00050 -0.00086 -0.00089 -0.00093 -0.00096 -0.00059 -0.00062 0.00101 0.00080 0.00103 0.00082 0.00067 0.00046 -0.00113 -0.00107 -0.00024 -0.00018 0.00012 0.00009 0.00006 0.00003 -0.00013 -0.00012 -0.00006 -0.00006 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00006 -0.00007 0.00004 0.00005 0.00003 0.00003 -0.00008 -0.00003 -0.00003 0.00002 -0.00008 -0.00017 0.00013 0.00009 0.00019 0.00001 0.00012 0.00064 0.00017 0.00005 -0.00021 -0.00005 -0.00002 -0.00012 0.00008 -0.00001 -0.00004 0.00002 -0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00019 -0.00022 -0.00013 -0.00007 -0.00009 0.00016 -0.00004 0.00023 0.00012 -0.00035 -0.00013 0.00037 -0.00061 -0.00029 0.00007 0.00023 0.00026 -0.00003 0.00008 -0.00005 -0.00017 0.00020 -0.00002 0.00001 0.00002 -0.00003 -0.00014 -0.00004 0.00018 0.00002 -0.00009 0.00007 0.00000 -0.00007 0.00007 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00007 0.00000 0.00006 -0.00007 0.00057 0.00078 -0.00152 -0.00129 -0.00135 -0.00289 -0.00267 -0.00272 -0.00004 0.00032 0.00140 0.00176 -0.00005 0.00000 0.00210 0.00215 -0.00075 -0.00059 -0.00040 -0.00089 -0.00073 -0.00054 -0.00060 -0.00044 -0.00025 -0.00049 -0.00027 -0.00025 -0.00003 -0.00067 -0.00046 -0.00063 -0.00068 -0.00114 -0.00119 -0.00072 -0.00077 0.00006 0.00000 -0.00030 -0.00036 -0.00011 -0.00002 -0.00005 0.00004 0.00022 0.00034 0.00015 0.00028 -0.00009 -0.00013 -0.00018 -0.00022 -0.00012 -0.00009 -0.00025 -0.00021 0.00012 0.00014 0.00017 0.00018 -0.00002 -0.00004 -0.00005 -0.00007 -0.00007 -0.00003 0.00000 0.00004 -0.00005 -0.00012 0.00010 0.00003 0.00012 0.00000 0.00016 0.00034 0.00019 0.00004 -0.00009 -0.00004 -0.00002 -0.00008 0.00006 0.00001 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00033 -0.00025 -0.00021 0.00013 -0.00013 0.00008 -0.00013 0.00005 0.00026 -0.00012 -0.00016 0.00066 -0.00057 -0.00015 -0.00021 0.00015 0.00008 -0.00004 -0.00010 0.00013 -0.00016 0.00014 0.00002 -0.00012 0.00017 -0.00005 -0.00015 -0.00025 0.00039 0.00004 -0.00011 0.00007 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00005 0.00069 0.00088 -0.00088 -0.00060 -0.00083 -0.00291 -0.00263 -0.00286 -0.00016 -0.00068 0.00198 0.00146 -0.00004 0.00024 0.00148 0.00176 -0.00139 -0.00110 -0.00079 -0.00146 -0.00116 -0.00086 -0.00136 -0.00106 -0.00075 -0.00135 -0.00116 -0.00118 -0.00099 -0.00126 -0.00107 0.00038 0.00012 -0.00011 -0.00037 -0.00005 -0.00032 -0.00107 -0.00106 -0.00054 -0.00054 0.00002 0.00007 0.00001 0.00007 0.00009 0.00022 0.00009 0.00022 -0.00010 -0.00012 -0.00016 -0.00018 -0.00011 -0.00006 -0.00024 -0.00019 0.00008 0.00009 0.00010 0.00012 0.00003 0.00001 -0.00002 -0.00004 2.62308 1.88132 2.42367 2.36766 2.40086 2.78061 2.60588 1.93631 2.59411 1.92962 1.95926 2.95466 2.89230 2.08950 2.92010 2.08854 2.08890 2.83740 2.68136 2.68461 2.66360 2.06839 2.66650 2.07225 2.67358 2.06959 2.67316 2.06948 2.07019 1.92363 2.14314 2.00596 2.10229 2.03082 2.16756 2.07407 2.00444 1.85787 1.89706 1.88939 1.91119 1.90120 2.09003 1.89770 1.90862 1.82431 1.86901 1.86093 2.10956 2.11740 2.05622 2.15166 1.94820 2.18285 2.04342 2.15793 2.08182 2.14941 2.05857 2.07478 2.10185 2.06067 2.12067 2.09810 2.11927 2.06553 2.09561 2.09207 2.09550 2.09750 2.09026 2.09541 2.09143 2.09735 2.09439 -0.01209 3.09785 1.78720 -2.40549 -0.36007 -1.62206 0.46844 2.51386 -0.13028 3.00746 -2.98995 0.14779 -0.01574 -3.12550 -2.99805 0.17537 -1.42425 2.76589 0.74029 2.78601 0.69297 -1.33263 0.71543 -1.37761 2.87998 2.87546 -0.29846 -1.24411 1.86516 0.83279 -2.34113 -3.05781 0.05362 -0.92824 2.18319 1.04190 -2.12986 0.16848 -2.96649 -2.96925 0.17897 3.13551 -0.00679 -0.01240 3.12849 -3.13918 0.02859 0.00917 -3.10624 0.00599 -3.13709 -3.13487 0.00524 0.00045 -3.13571 3.11666 -0.01950 0.00375 3.13929 -3.13636 -0.00082 -0.00696 3.14068 3.12918 -0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000493 0.000074 0.008674 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.676824e-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 R28 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 13 13 14 14 15 15 16 16 17 10 29 9 10 12 7 9 21 12 27 28 8 10 18 12 19 20 11 13 14 15 22 16 23 17 24 17 25 26 1.3881 0.9956 1.2826 1.2529 1.2705 1.4715 1.3789 1.0246 1.3727 1.0211 1.0367 1.5634 1.5304 1.1057 1.5453 1.1052 1.1054 1.5015 1.4189 1.4206 1.4095 1.0945 1.4111 1.0966 1.4148 1.0952 1.4146 1.0951 1.0955 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 10 7 7 9 12 12 27 5 5 5 8 8 10 7 7 7 12 12 19 2 2 5 1 1 3 9 9 13 4 4 6 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 9 21 21 27 28 28 8 10 18 10 18 18 12 19 20 19 20 20 5 11 11 3 7 7 13 14 14 6 8 8 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 110.2174 122.7873 114.9516 120.4672 116.3692 124.1843 118.8427 114.8413 106.4559 108.6907 108.2394 109.5096 108.9399 119.7119 108.7626 109.3647 104.5375 107.0782 106.6187 120.8713 121.3237 117.8048 123.2899 111.6152 125.0674 117.0863 123.6306 119.282 123.1605 117.9621 118.8538 120.4248 118.0742 121.501 120.2116 121.4233 118.3489 120.0706 119.8675 120.0619 120.1769 119.7613 120.061 119.8301 120.1664 120.0026 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 D62 D63 D64 29 29 9 9 9 21 21 21 7 7 21 21 27 27 28 28 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 7 7 19 19 20 20 2 2 5 5 9 9 14 14 9 9 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 7 7 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 7 8 10 18 8 10 18 2 11 2 11 4 8 4 8 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 4 6 4 6 4 6 13 14 13 14 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 -0.7321 177.4434 102.4494 -137.7903 -20.5832 -92.7702 26.9901 144.1972 -7.4556 172.3537 -171.4252 8.3841 -0.8995 -179.0917 -171.8605 9.9472 -81.5239 158.5367 42.4611 159.7101 39.7707 -76.3049 41.0688 -78.8705 165.0538 164.8292 -17.0342 -71.2144 106.9223 47.7879 -134.0755 -175.2216 3.0651 -53.1778 125.1088 59.6994 -122.0139 9.7142 -169.9065 -170.0942 10.2851 179.6507 -0.393 -0.7114 179.2449 -179.867 1.6256 0.5201 -177.9873 0.3489 -179.7348 -179.6059 0.3104 0.0323 -179.659 178.5851 -1.1062 0.2103 179.8625 -179.7059 -0.0536 -0.4003 179.9469 179.2901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581765 0.000000 2.245499 4.789110 0.000000 5.527482 4.594184 5.416233 0.000000 3.550703 2.272170 2.865183 3.910628 0.000000 4.897589 2.933430 5.402757 2.267585 3.364772 0.000000 2.366165 2.762751 2.483238 3.637894 1.473883 2.987796 0.000000 3.143984 3.704490 3.268588 2.392838 2.501232 2.499965 1.532404 0.000000 4.512534 1.222396 4.139648 4.418337 1.402580 3.338023 2.496262 3.488377 0.000000 1.369221 4.004172 1.204946 4.812739 2.428456 4.460015 1.534506 2.485700 3.612303 0.000000 5.778850 2.413440 4.975828 5.279696 2.441547 4.507965 3.821374 4.713451 1.491767 4.741683 0.000000 4.518758 3.585616 4.665025 1.220109 3.048817 1.391150 2.582604 1.521057 3.544873 3.888698 4.647195 0.000000 6.477885 3.051101 5.760867 6.631611 3.539672 5.622325 4.827499 5.919751 2.488316 5.569941 1.401733 5.925570 0.000000 6.569435 3.504149 5.454055 5.068793 3.038239 4.852462 4.452758 4.992170 2.516275 5.381030 1.401615 4.752312 2.434765 0.000000 7.761633 4.390301 6.817767 7.610080 4.723960 6.796247 6.099146 7.110272 3.774323 6.779564 2.418671 7.045312 1.397571 2.803858 0.000000 7.839307 4.713741 6.564103 6.299196 4.363014 6.174947 5.808716 6.361882 3.792126 6.627485 2.417883 6.094394 2.802898 1.397258 2.425769 0.000000 8.364219 5.071019 7.170048 7.467645 5.055294 7.031519 6.511601 7.297931 4.281064 7.238064 2.789650 7.116620 2.422623 2.423326 1.398872 1.399450 0.000000 2.430118 2.327674 3.298820 4.100999 2.136008 2.795259 1.134357 2.198662 2.579845 2.182198 4.051991 2.904512 4.872700 4.921620 6.235189 6.273268 6.831024 0.000000 2.915722 4.418468 3.625248 2.928182 3.455438 2.937741 2.179360 1.114913 4.401639 2.736638 5.721440 2.145268 6.858810 6.086844 8.103236 7.463767 8.365429 2.514705 0.000000 3.569216 4.494524 3.076786 2.506114 2.823568 3.384266 2.194520 1.115770 4.011303 2.691750 5.009182 2.134309 6.277022 5.043542 7.348382 6.332187 7.371427 3.132992 1.769153 0.000000 3.944966 3.198863 2.629923 4.173069 1.020627 4.124306 2.141700 2.902076 2.131947 2.635338 2.627113 3.542069 3.741927 2.862779 4.723012 4.066465 4.854145 3.034317 3.897229 2.822850 0.000000 6.215488 2.909665 5.799919 7.056042 3.772653 5.761275 4.843909 6.092823 2.686767 5.501757 2.165088 6.202479 1.091552 3.421985 2.165632 3.894345 3.414583 4.676089 6.917541 6.583743 4.156738 0.000000 6.392979 3.714012 5.255293 4.170198 2.904188 4.353031 4.167933 4.386298 2.740819 5.166377 2.169493 4.037747 3.424540 1.090757 3.894528 2.159844 3.411422 4.775597 5.496918 4.317019 2.649362 4.324086 0.000000 8.436427 5.123186 7.567915 8.642011 5.627138 7.696604 6.944187 8.048934 4.645030 7.540252 3.407179 8.025212 2.158054 3.893561 1.089709 3.413115 2.161463 6.988763 9.003045 8.328720 5.661819 2.492997 4.984210 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4.335017 5.881836 3.274222 3.994032 5.342896 1.985350 6.515680 5.431079 7.136820 7.292392 8.370356 8.504763 8.984913 3.409777 3.705010 4.244152 4.580893 6.847620 7.141541 8.995741 9.218589 9.995193 6.893332 5.488811 0.000000 0.6663918 0.2793694 0.2345554 -14.00667 -10.05706 -10.01959 -10.00509 -9.98016 -9.93031 -9.92567 -9.92246 -9.92035 -9.91922 -9.91888 -9.91830 -1.05855 -0.99370 -0.97179 -0.97033 -0.86632 -0.82028 -0.80193 -0.74189 -0.70441 -0.69583 -0.65355 -0.60508 -0.56870 -0.56226 -0.55010 -0.53530 -0.51022 -0.48573 -0.46670 -0.45770 -0.44862 -0.44200 -0.42787 -0.42420 -0.40844 -0.40143 -0.39725 -0.39273 -0.37986 -0.37153 -0.36031 -0.34975 -0.34341 -0.33742 -0.33007 -0.32768 -0.31752 -0.29970 -0.26268 -0.25021 -0.24550 -0.23879 -0.22969 -0.22345 -0.20397 -0.06805 -0.06266 -0.05164 -0.01932 -0.01807 0.02202 0.05809 0.07083 0.08474 0.08842 0.10016 0.11155 0.11814 0.12291 0.12751 0.13257 0.14027 0.14377 0.14524 0.16121 0.17413 0.18113 0.19180 0.20065 0.20547 0.21949 0.23690 0.24486 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0.24472 0.49391 0.17886 0.48658 0.16160 0.46847 0.14529 1.5846 -2.8276 -0.1055 3.2430 -84.2447 -101.7921 -103.4515 14.3446 -3.5630 0.1056 12.2514 -5.2960 -6.9554 14.3446 -3.5630 0.1056 69.4402 -88.5124 2.0277 18.8290 -67.1321 -12.4194 11.7338 14.5244 17.9048 -29.7642 -3710.7224 -1327.4936 -668.1436 90.7376 5.1295 143.6832 -22.7030 -62.2303 -97.4714 -881.4887 -815.9559 -323.9199 -33.3479 -33.6899 -63.7808 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 0 224.12869999999987 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959242 0.000000 2.325028 4.778080 0.000000 5.083907 4.881621 5.813209 0.000000 3.635542 2.315440 2.718325 4.581089 0.000000 4.838560 2.797761 5.435576 2.325152 3.453649 0.000000 2.415419 2.841184 2.472916 3.826518 1.471496 2.987418 0.000000 3.007054 3.702186 3.412912 2.417289 2.557788 2.513857 1.563359 0.000000 4.711109 1.282552 3.960670 5.089582 1.378917 3.416244 2.502855 3.511581 0.000000 1.388113 4.140246 1.252893 4.888167 2.404879 4.441808 1.530439 2.506803 3.612535 0.000000 5.942588 2.429375 4.727448 6.329483 2.467307 4.727022 3.850136 4.822458 1.501530 4.720159 0.000000 4.274574 3.669090 4.899256 1.270509 3.426897 1.372680 2.688275 1.545298 3.889544 3.931940 5.208243 0.000000 7.042256 2.826374 6.006237 7.228094 3.729315 5.356477 4.978418 5.958167 2.491583 5.920881 1.418883 6.108829 0.000000 6.334786 3.726103 4.657771 6.908327 2.939664 5.679658 4.407850 5.281805 2.575961 4.988786 1.420629 5.887651 2.450146 0.000000 8.267452 4.234190 6.994718 8.478477 4.914286 6.690903 6.256142 7.223026 3.800800 7.084278 2.454716 7.405975 1.409541 2.827666 0.000000 7.676131 4.880595 5.880390 8.207141 4.346589 6.951692 5.813661 6.676739 3.856689 6.328258 2.454934 7.224405 2.824739 1.411065 2.448212 0.000000 8.547940 5.087271 6.943432 8.917280 5.164946 7.392415 6.610005 7.534592 4.336869 7.261170 2.836991 7.896349 2.446821 2.449258 1.414800 1.414578 0.000000 2.590123 2.461073 3.231882 4.042418 2.104910 2.734869 1.105694 2.195730 2.604896 2.159467 4.063350 2.839094 4.947520 4.906022 6.305442 6.274083 6.873834 0.000000 2.566030 4.598636 3.564977 2.610305 3.451943 3.200856 2.185669 1.105228 4.480114 2.572814 5.824049 2.113502 6.960378 6.255980 8.241385 7.656824 8.548446 2.644952 0.000000 3.611574 4.236725 3.426769 2.694211 2.703458 3.212746 2.193641 1.105409 3.769161 2.878437 4.845753 2.147832 6.093482 5.026911 7.238845 6.367677 7.359685 3.091948 1.772651 0.000000 3.833895 3.232714 2.272279 5.220550 1.024637 4.386113 2.118319 3.091833 2.093822 2.459705 2.641433 4.173391 4.026664 2.594695 5.009592 3.953141 4.983036 2.938919 3.886876 2.933890 0.000000 7.063716 2.448254 6.375628 7.088109 4.005871 5.006888 5.028885 5.991864 2.643866 6.090579 2.161708 5.955830 1.094535 3.431024 2.190222 3.918952 3.448663 4.767263 6.954579 6.302268 4.529368 0.000000 5.823439 4.103749 3.963545 6.546719 2.666744 5.652205 4.044897 4.798253 2.841566 4.438529 2.201159 5.600231 3.455200 1.096594 3.923683 2.159426 3.430892 4.756700 5.707714 4.382708 2.014235 4.349065 0.000000 9.141621 4.876418 7.985479 9.247269 5.869058 7.340817 7.145562 8.115067 4.664720 8.017212 3.445324 8.181717 2.173416 3.922845 1.095180 3.441496 2.180237 7.079528 9.129502 8.196985 6.041592 2.526904 5.018813 0.000000 8.176346 5.851425 6.189868 8.799405 5.011095 7.757479 6.448150 7.235751 4.745388 6.803487 3.445504 7.886318 3.919825 2.173595 3.441448 1.095120 2.179979 7.030463 8.175239 6.791178 4.437462 5.013983 2.475486 4.347823 0.000000 9.588811 6.156848 7.905373 9.953007 6.239523 8.451863 7.690513 8.603247 5.432212 8.293414 3.932488 8.959005 3.439918 3.440986 2.181622 2.179663 1.095497 7.964056 9.617643 8.385452 6.002199 4.358419 4.329781 2.513916 2.510946 0.000000 5.777224 3.444478 6.455009 2.525589 4.409358 1.021108 4.007936 3.429255 4.207676 5.452439 5.402636 2.042549 5.856359 6.403191 7.144255 7.597866 7.926163 3.692975 4.021440 4.049789 5.338814 5.403523 6.452820 7.694096 8.428341 8.951404 0.000000 4.678073 1.783654 5.076021 3.270435 2.864939 1.036714 2.646213 2.752375 2.563150 4.144116 3.897613 2.134984 4.451568 4.982603 5.822757 6.237621 6.595723 2.234910 3.554686 3.470268 3.867337 4.057206 5.084662 6.457434 7.111005 7.664771 1.771662 0.000000 0.995566 5.836334 2.422517 5.930568 4.359107 5.823131 3.290033 3.861519 5.486207 1.968037 6.604690 5.196919 7.733583 6.858310 8.890791 8.143662 9.074759 3.537056 3.341606 4.309764 4.369546 7.822096 6.275195 9.784414 8.553881 10.079852 6.763000 5.658741 0.000000 0.7020520 0.2543667 0.2104950 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7087 LenP2D= 23343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.377285211326 -835.206232138364 0.171053072962 -835.633077036712 -0.426844898348 -835.661133965658 -0.028056928946 -835.764217640655 -0.103083674997 -835.770909401294 -0.006691760638 -835.771731951189 -0.000822549895 -835.771847617873 -0.000115666684 -835.771859585682 -0.000011967810 -835.771820126841 0.000039458841 -835.771819354429 0.000000772412 -835.771820467712 -0.000001113283 -835.771820478207 -0.000000010495 -835.771820492681 -0.000000014473 -835.771820493897 -0.000000001217 -835.771820494050 -0.000000000152 -835.771820494052 -0.000000000003 -835.771820494032 0.000000000020 -835.771820494 18 8.327042914701e+02 -4.303262740856e+03 1.460391566417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.23422063e-01 -1.11245669e+00 -4.15090192e-02 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020868598 -0.012003375 0.019370765 -0.013264933 -0.001688952 0.070652396 0.029189647 -0.010131195 -0.064293920 -0.008429056 0.057665075 -0.039145080 -0.002160908 0.005176208 0.005980360 0.000286732 -0.010906594 -0.002344958 0.006321572 -0.010216293 0.006212691 -0.014510128 -0.001229807 -0.009460992 0.002174408 -0.002684084 -0.066355097 -0.015373191 0.013939965 0.053728722 -0.008651716 -0.003024154 0.003783023 0.007786884 -0.034641512 0.039992720 0.000754738 -0.005372649 0.007487109 -0.006250210 0.003681931 -0.005772312 0.006645739 -0.006751695 0.004914326 0.003278512 0.007817216 -0.007088515 0.010911087 0.002519184 -0.004009885 0.005257449 0.002363597 -0.019071701 0.004340432 -0.000079554 0.001385493 0.003021993 0.000366984 0.006777215 0.003562916 -0.002027736 -0.001048701 -0.001378814 -0.001288915 0.001568289 -0.003017848 0.002039123 -0.000867517 0.002833747 -0.002263680 0.001241335 0.000901388 0.002875934 -0.002210676 0.003421675 0.000640120 -0.000991865 -0.001287861 0.009332197 -0.000536788 0.002015738 -0.008204226 0.001583770 0.002488606 0.004096885 -0.001480210 0.070652396 0.018194059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.794567034700 -835.794614447766 -0.000047413066 -835.794612407863 0.000002039903 -835.794614957679 -0.000002549816 -835.794614969919 -0.000000012240 -835.794614998276 -0.000000028358 -835.794614998763 -0.000000000487 -835.794614998890 -0.000000000127 -835.794614998879 0.000000000011 -835.794614998883 -0.000000000004 -835.794614999 10 8.319093429538e+02 -4.262764950019e+03 1.440528909500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13236 0.85937 0.95529 0.88468 1.10852 1.14155 1.19907 0.33299 0.36338 0.41876 1.13246 0.85927 0.96166 0.88193 1.28345 1.06653 1.04262 0.45500 0.41755 0.24366 1.13255 0.85915 0.97714 0.85543 1.16465 1.15113 1.05800 0.38729 0.40398 0.24843 1.13252 0.85920 0.97213 0.85753 1.05864 1.06437 1.25410 0.32348 0.30728 0.44858 1.15914 0.83111 0.82159 0.73283 0.95129 1.16449 1.00014 0.12558 0.47357 0.15665 1.15915 0.83122 0.82845 0.74025 1.06481 1.07794 0.99465 0.33809 0.35467 0.23944 1.17430 0.81409 0.73041 0.61042 0.78456 0.88309 0.94859 -0.01527 0.07607 0.13888 1.17430 0.81413 0.73147 0.63862 0.90947 0.85605 0.90827 0.15845 0.09708 0.17719 1.17454 0.81399 0.79313 0.23021 0.90861 0.73388 0.84322 0.06380 0.16199 0.05222 1.17466 0.81385 0.80799 0.24902 0.77145 0.79949 0.85414 0.11414 0.15478 0.11855 1.17435 0.81391 0.75337 0.46765 0.88984 0.79671 0.92181 -0.06668 0.22579 -0.23979 1.17460 0.81417 0.79436 0.23980 0.79341 0.82535 0.84422 0.08974 0.11162 0.12802 1.17441 0.81402 0.75605 0.56435 0.91812 0.73315 0.95288 0.02253 0.21832 0.18363 1.17439 0.81404 0.75176 0.55799 0.93119 0.76090 0.91798 0.10942 0.23861 0.07312 1.17441 0.81415 0.75618 0.52857 0.92978 0.75121 0.92491 0.05709 0.23816 0.04624 1.17441 0.81413 0.75583 0.52595 0.91019 0.75597 0.93892 -0.01192 0.23791 0.13816 1.17444 0.81415 0.75980 0.52627 0.94175 0.74012 0.91215 0.14012 0.23309 -0.01945 0.50224 0.21531 0.50486 0.22518 0.50586 0.24704 0.48607 0.17308 0.50932 0.21276 0.51766 0.27169 0.51498 0.24895 0.51506 0.25053 0.51493 0.24854 0.48987 0.18523 0.46506 0.14319 0.46948 0.13671 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 29 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.395979 -0.344134 -0.237738 -0.277838 -0.416387 -0.628680 -0.145137 -0.465018 0.224415 0.141917 0.263040 0.184716 -0.337456 -0.329377 -0.220709 -0.239558 -0.222457 0.282448 0.269963 0.247092 0.340848 0.277919 0.210655 0.236065 0.234409 0.236530 0.324894 0.391746 0.393811 0.00000 1.46093913e+00 -1.24653729e+00 -7.97833926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7133 -3.1684 -2.0279 5.2858 -95.5236 -107.5528 -95.1102 21.2535 5.1047 -0.7002 3.8719 -8.1573 4.2853 21.2535 5.1047 -0.7002 171.5797 -82.1067 3.2199 21.9163 -99.5692 -45.6408 21.1302 11.0991 -10.1812 -9.6657 -4567.6171 -964.7958 -920.1294 462.8623 275.6562 220.0487 -210.5560 23.7822 -216.3090 -1098.0608 -850.8427 -296.2116 -69.4773 102.4940 -2.1799 0 -835.794615 3.178E-9 4.808E-5 2.8786894,-6.0647364,3.186047,15.8014819,3.7952547,-0.520555 C01 [X(C11H12N2O4)] 1.4609391 -1.2465373 -0.7978339 @ 0.000021091 0.000000203 -0.000039436 0.000100180 -0.000078113 -0.000079191 -0.000014412 -0.000015419 -0.000022900 0.000042697 -0.000070835 -0.000023272 -0.000119480 0.000049149 0.000003214 -0.000186946 0.000065365 0.000045762 0.000022936 -0.000013752 -0.000089472 -0.000034704 0.000146455 0.000112918 0.000072352 0.000056130 0.000040053 -0.000027089 -0.000031793 0.000003607 -0.000033528 -0.000024288 0.000000399 -0.000038808 0.000101219 -0.000059218 0.000039802 0.000010305 0.000000057 0.000004688 -0.000006206 0.000005317 -0.000020665 -0.000005640 0.000001042 -0.000007119 -0.000004714 -0.000000569 -0.000002280 0.000001417 -0.000003323 -0.000004097 -0.000026365 0.000006405 0.000025036 -0.000016590 0.000019024 0.000009569 -0.000015078 -0.000002587 -0.000000482 -0.000073694 0.000022896 -0.000006659 -0.000011611 0.000001501 0.000011983 0.000009718 -0.000003320 -0.000003477 0.000001591 -0.000002643 0.000003752 -0.000001460 -0.000001729 -0.000005336 -0.000003176 -0.000012830 -0.000010144 0.000000621 -0.000004686 0.000139978 -0.000042798 0.000060757 0.000021161 -0.000000641 0.000022223 224.12869999999987 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229813 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10862.inp" -scrdir="/scratch/" chk=000229813-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229813 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000350 0.000078 0.117578 0.031932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.328660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.5320471438 194 456 194 62 62 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 29 29 29 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 0 224.12869999999987 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959242 0.000000 2.325028 4.778080 0.000000 5.083907 4.881621 5.813209 0.000000 3.635542 2.315440 2.718325 4.581089 0.000000 4.838560 2.797760 5.435576 2.325151 3.453648 0.000000 2.415419 2.841184 2.472916 3.826518 1.471496 2.987417 0.000000 3.007054 3.702186 3.412912 2.417289 2.557788 2.513856 1.563359 0.000000 4.711109 1.282553 3.960669 5.089582 1.378917 3.416244 2.502855 3.511580 0.000000 1.388113 4.140246 1.252893 4.888168 2.404879 4.441808 1.530439 2.506803 3.612535 0.000000 5.942588 2.429375 4.727448 6.329483 2.467307 4.727022 3.850136 4.822457 1.501530 4.720159 0.000000 4.274575 3.669090 4.899256 1.270508 3.426897 1.372680 2.688275 1.545298 3.889544 3.931941 5.208243 0.000000 7.042256 2.826375 6.006238 7.228094 3.729315 5.356477 4.978419 5.958167 2.491583 5.920881 1.418883 6.108830 0.000000 6.334786 3.726103 4.657771 6.908327 2.939665 5.679658 4.407851 5.281805 2.575961 4.988786 1.420630 5.887652 2.450147 0.000000 8.267453 4.234190 6.994718 8.478477 4.914287 6.690904 6.256143 7.223026 3.800800 7.084278 2.454717 7.405976 1.409541 2.827667 0.000000 7.676131 4.880595 5.880390 8.207142 4.346590 6.951692 5.813661 6.676739 3.856690 6.328258 2.454934 7.224405 2.824739 1.411065 2.448213 0.000000 8.547940 5.087272 6.943432 8.917280 5.164946 7.392415 6.610005 7.534592 4.336869 7.261170 2.836991 7.896349 2.446822 2.449257 1.414800 1.414578 0.000000 2.590124 2.461073 3.231883 4.042418 2.104910 2.734868 1.105694 2.195730 2.604896 2.159467 4.063351 2.839094 4.947521 4.906023 6.305443 6.274084 6.873834 0.000000 2.566030 4.598636 3.564977 2.610305 3.451942 3.200855 2.185669 1.105229 4.480114 2.572815 5.824050 2.113502 6.960379 6.255980 8.241386 7.656825 8.548446 2.644952 0.000000 3.611574 4.236724 3.426769 2.694211 2.703457 3.212745 2.193641 1.105409 3.769161 2.878437 4.845753 2.147832 6.093482 5.026911 7.238845 6.367676 7.359685 3.091947 1.772651 0.000000 3.833895 3.232714 2.272280 5.220551 1.024637 4.386113 2.118320 3.091833 2.093821 2.459705 2.641432 4.173391 4.026664 2.594695 5.009592 3.953140 4.983035 2.938919 3.886877 2.933890 0.000000 7.063716 2.448254 6.375628 7.088109 4.005871 5.006888 5.028885 5.991863 2.643866 6.090579 2.161707 5.955830 1.094535 3.431024 2.190222 3.918953 3.448664 4.767263 6.954579 6.302267 4.529367 0.000000 5.823439 4.103749 3.963545 6.546718 2.666744 5.652204 4.044897 4.798253 2.841565 4.438528 2.201158 5.600231 3.455200 1.096594 3.923683 2.159426 3.430891 4.756700 5.707714 4.382707 2.014234 4.349065 0.000000 9.141621 4.876418 7.985478 9.247269 5.869058 7.340817 7.145562 8.115067 4.664720 8.017211 3.445323 8.181717 2.173415 3.922844 1.095179 3.441496 2.180238 7.079528 9.129502 8.196984 6.041591 2.526904 5.018813 0.000000 8.176345 5.851425 6.189867 8.799404 5.011095 7.757478 6.448150 7.235751 4.745388 6.803486 3.445503 7.886318 3.919825 2.173594 3.441448 1.095119 2.179978 7.030463 8.175238 6.791177 4.437462 5.013982 2.475486 4.347822 0.000000 9.588811 6.156848 7.905373 9.953007 6.239524 8.451864 7.690514 8.603247 5.432212 8.293414 3.932488 8.959005 3.439918 3.440986 2.181622 2.179664 1.095497 7.964057 9.617643 8.385452 6.002199 4.358419 4.329782 2.513916 2.510947 0.000000 5.777225 3.444478 6.455009 2.525589 4.409358 1.021109 4.007936 3.429255 4.207677 5.452439 5.402637 2.042550 5.856359 6.403191 7.144256 7.597867 7.926164 3.692975 4.021440 4.049789 5.338814 5.403523 6.452820 7.694096 8.428341 8.951404 0.000000 4.678073 1.783653 5.076021 3.270436 2.864938 1.036714 2.646213 2.752374 2.563150 4.144116 3.897613 2.134984 4.451568 4.982603 5.822757 6.237621 6.595723 2.234910 3.554687 3.470267 3.867336 4.057205 5.084661 6.457433 7.111004 7.664771 1.771663 0.000000 0.995566 5.836334 2.422518 5.930568 4.359106 5.823130 3.290033 3.861519 5.486206 1.968037 6.604690 5.196918 7.733584 6.858311 8.890791 8.143662 9.074758 3.537056 3.341606 4.309764 4.369547 7.822095 6.275195 9.784413 8.553881 10.079852 6.763000 5.658741 0.000000 C11H12N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:17,15,16,13,14,8,11,7,12,9,10,6,5,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s7;s2s5;s1s3s7;s9;s4s6s8;s11;s11;s13;s14;s15s16;s7;s8;s8;s5;s13;s14;s15;s16;s17;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7020519 0.2543667 0.2104950 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= 8001 NPrTT= 41434 LenC2= 7087 LenP2D= 23343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.95D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.401602927455 -834.726784552760 0.674818374695 -835.181878108876 -0.455093556116 -834.206914910831 0.974963198046 -835.751444859652 -1.544529948821 -835.706494193739 0.044950665913 -835.787163646096 -0.080669452357 -835.792613246830 -0.005449600734 -835.794473602862 -0.001860356032 -835.794536803614 -0.000063200752 -835.794546360187 -0.000009556573 -835.794600690025 -0.000054329837 -835.794590132051 0.000010557974 -835.794601680484 -0.000011548432 -835.794602216897 -0.000000536414 -835.794602225506 -0.000000008609 -835.794602240386 -0.000000014880 -835.794602240715 -0.000000000329 -835.794602240824 -0.000000000108 -835.794602240869 -0.000000000045 -835.794602241 20 8.319092514483e+02 -4.262764492037e+03 1.440528591204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614106. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 3.52D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.17D+02 2.38D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 3.26D-01 7.23D-02. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 1.51D-04 8.29D-04. 71 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 2.95D-08 2.08D-05. 9 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 3.23D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 9.11D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.169 1.649 133.754 0.064 22.195 108.671 338.476 13.424 244.766 -2.876 79.741 231.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.700S Fri Jan 5 03:44:48 2018 -18.84197 -18.79973 -18.75884 -18.72080 -14.05309 -14.00284 -10.06890 -10.02878 -9.99887 -9.98728 -9.94140 -9.93523 -9.92975 -9.92899 -9.92610 -9.92488 -9.92477 -1.05042 -0.97401 -0.96887 -0.93349 -0.87445 -0.81296 -0.79959 -0.74452 -0.70528 -0.69681 -0.65166 -0.61258 -0.57547 -0.56165 -0.55870 -0.53012 -0.51362 -0.48607 -0.47263 -0.45921 -0.45048 -0.44580 -0.42918 -0.42279 -0.41179 -0.40014 -0.39482 -0.39084 -0.38335 -0.37328 -0.36564 -0.35259 -0.33687 -0.33240 -0.32833 -0.32044 -0.31646 -0.30527 -0.26988 -0.25319 -0.24711 -0.24531 -0.23496 -0.21580 -0.19256 -0.09396 -0.08180 -0.05838 -0.01253 -0.00813 0.01209 0.04202 0.07867 0.08835 0.08980 0.09698 0.10387 0.11105 0.11709 0.12348 0.12623 0.13943 0.15334 0.15752 0.16185 0.17797 0.18552 0.19257 0.19766 0.20837 0.21428 0.22765 0.23717 0.24429 0.25669 0.26097 0.26909 0.27488 0.28157 0.28917 0.29581 0.31528 0.31737 0.32773 0.33273 0.34620 0.35069 0.35640 0.36254 0.36641 0.37257 0.37789 0.38181 0.38808 0.39152 0.40467 0.40901 0.41224 0.42850 0.44264 0.44484 0.45352 0.46521 0.47210 0.50026 0.50241 0.51090 0.52655 0.54102 0.56418 0.57510 0.58096 0.59607 0.60506 0.60878 0.62792 0.64086 0.64762 0.67792 0.70370 0.71961 0.74007 0.74958 0.75442 0.77814 0.79818 0.81514 0.83119 0.84418 0.85209 0.87651 0.88020 0.89382 0.90086 0.90939 0.93133 0.95830 0.96414 0.98992 1.01151 1.02176 1.03169 1.06464 1.08182 1.11000 1.12803 1.15607 1.19580 1.22317 1.26131 1.27846 1.29888 1.32859 1.34773 1.46711 1.52052 1.58152 1.66995 1.69408 1.71206 22.25908 22.35838 22.46111 22.47721 22.53397 22.56925 22.57353 22.62558 22.64861 22.65926 22.75480 31.46936 31.50290 41.43159 41.49727 41.54907 41.57367 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 29 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.395933 -0.344133 -0.237661 -0.277841 -0.416479 -0.628775 -0.144966 -0.464863 0.224486 0.141707 0.262857 0.184746 -0.337489 -0.329339 -0.220715 -0.239581 -0.222420 0.282410 0.269907 0.247031 0.340877 0.277968 0.210677 0.236067 0.234430 0.236524 0.324915 0.391778 0.393815 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.002118 -0.344133 -0.237661 -0.277841 -0.075603 0.087918 0.137444 0.052074 0.224486 0.141707 0.262857 0.184746 -0.059521 -0.118662 0.015352 -0.005151 0.014105 0.00000 1.48478029e+00 1.40825861e+00 -3.69434256e-01 2.00169475e+02 1.64912473e+00 1.33753903e+02 6.35929149e-02 2.21952075e+01 1.08670997e+02 -9.8530 -6.7156 -3.8689 -0.0009 -0.0007 -0.0006 16.4695 26.4166 46.2484 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 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|A|A|A 16.0249 26.3309 46.2334 67.9871 82.5251 88.6979 117.1237 163.6845 167.2359 225.6932 243.5979 268.0554 321.2389 349.2311 398.3248 423.3760 440.8353 468.9473 493.4989 533.9974 550.7672 596.8102 611.7397 614.9714 635.8283 663.4643 684.6819 691.4394 694.1009 702.1085 793.9153 814.1737 835.5273 848.6431 851.8859 887.6390 937.3696 949.2512 987.7767 989.8557 1010.3242 1022.8162 1029.5364 1047.9938 1086.6515 1094.7060 1114.4942 1152.0996 1175.3348 1196.8622 1222.4500 1231.2204 1284.7084 1308.5528 1319.9044 1323.0869 1351.6134 1366.5773 1387.4629 1430.1906 1435.1188 1474.1722 1512.7160 1551.6382 1599.0025 1611.9768 1612.9790 1646.8802 1664.8991 3016.3719 3035.9706 3078.9748 3123.5572 3135.7424 3149.4547 3162.5806 3173.2105 3237.3904 3506.5711 3518.8641 3589.1816 4.0876 6.9203 5.5335 7.6346 6.2698 5.9503 4.9757 4.5941 5.5191 5.5904 5.8198 6.7999 5.4475 4.8555 2.7962 5.8908 4.4787 2.3373 3.0115 3.3879 2.9102 1.3800 3.6709 5.7785 1.4534 4.8938 3.9317 1.5956 3.6973 1.5416 2.2916 3.2740 1.6819 2.6120 1.2589 2.6113 1.4371 3.9303 1.4291 5.3742 1.3422 2.8268 3.0996 2.7917 1.6575 2.4080 1.7883 2.7598 1.0606 1.1468 1.1985 1.3002 1.8535 1.5027 1.3496 1.3427 2.3218 3.3657 9.0346 1.2464 1.8814 2.0614 2.3874 5.6467 5.7412 5.4373 4.6696 7.9538 1.3521 1.0611 1.0826 1.1007 1.0874 1.0872 1.0922 1.0959 1.1005 1.0707 1.0764 1.0644 1.0859 0.0006 0.0028 0.0070 0.0208 0.0252 0.0276 0.0402 0.0725 0.0909 0.1678 0.2035 0.2879 0.3312 0.3489 0.2614 0.6221 0.5128 0.3028 0.4321 0.5692 0.5201 0.2896 0.8094 1.2876 0.3462 1.2692 1.0859 0.4494 1.0495 0.4477 0.8510 1.2787 0.6918 1.1083 0.5383 1.2122 0.7440 2.0866 0.8215 3.1025 0.8072 1.7424 1.9357 1.8065 1.1531 1.7002 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