Gaussian 09 GINC-KIMIK2110 CBGUSER 000158928 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5603.inp" -scrdir="/scratch/" chk=000158928.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158928 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 19 15 19 11 5 8 11 9 18 6 9 7 13 8 10 12 14 15 20 16 17 21 18 22 16 23 17 24 25 26 27 28 29 1.3623 1.4262 1.2196 1.3727 1.3864 1.4019 1.346 1.3585 1.3789 1.3804 1.4285 1.4038 1.4078 1.4116 1.4046 1.4544 1.3975 1.0836 1.5017 1.398 1.0846 1.3979 1.0838 1.3467 1.0837 1.3904 1.085 1.0875 1.0865 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 15 5 5 8 9 3 3 6 5 5 7 6 6 8 3 3 7 4 4 5 7 7 15 2 2 3 8 8 17 6 6 18 9 9 16 1 1 10 11 11 14 12 12 15 4 4 13 1 1 1 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 19 19 19 19 8 11 11 18 6 9 9 7 13 13 8 10 10 7 12 12 5 14 14 15 20 20 3 16 16 17 21 21 18 22 22 16 23 23 10 17 17 14 24 24 15 25 25 13 26 26 27 28 29 28 29 29 117.0252 108.6701 120.5304 130.7994 117.3298 110.2375 126.0642 123.6983 105.9867 117.3984 136.6149 107.9261 133.2371 118.8369 107.1797 131.3452 121.4752 119.7441 124.6766 115.5793 119.6832 116.5269 123.7898 120.8323 124.6677 114.5 118.3826 121.7471 119.8702 116.1449 122.4581 121.397 120.1597 118.5217 121.3186 119.6154 119.7914 120.5932 123.1664 116.3777 120.4559 121.0289 119.0283 119.9428 125.6845 114.4725 119.8431 111.6074 111.6086 107.1337 112.3427 106.887 106.888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 15 15 15 8 8 11 11 5 5 11 11 5 5 8 8 18 18 9 9 3 3 9 9 3 3 6 6 5 5 13 13 5 5 7 7 6 6 10 10 6 6 8 8 3 3 7 7 4 4 5 5 7 7 20 20 2 2 3 3 8 8 21 21 6 6 22 22 9 9 23 23 1 1 10 10 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 5 5 5 5 8 8 8 8 11 11 11 11 9 9 18 18 6 6 6 6 9 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 10 17 27 28 29 6 9 6 9 7 12 7 12 2 16 2 16 5 14 13 26 7 13 7 13 4 14 4 14 8 10 8 10 18 22 18 22 3 12 3 12 15 20 15 20 17 21 17 21 16 23 16 23 1 17 1 17 14 24 14 24 15 25 15 25 4 26 4 26 11 24 11 24 12 25 12 25 -0.014 -179.9997 63.3239 -63.308 -179.9929 -0.0044 -179.9949 -179.9997 0.0099 0.0043 -179.9891 179.9989 0.0055 -179.9398 -0.0252 0.0661 179.9807 0.0045 179.9889 -0.0045 179.9962 0.0027 -179.996 179.9934 -0.0053 179.9895 0.0037 0.0003 -179.9855 0.0 -179.9932 179.9983 0.0052 0.0051 179.9989 -179.9931 0.0006 -0.0026 179.9916 179.9917 -0.0141 -179.9936 -0.0058 0.0139 -179.9983 -179.9981 -0.006 0.0093 -179.9986 -179.9839 0.002 0.0012 179.9871 -179.9948 -0.0093 0.0183 -179.9961 179.9415 -0.0737 0.0307 -179.9845 -0.0043 179.9968 -179.9966 0.0046 -0.0004 179.9988 -179.9942 0.005 -0.0189 179.9969 179.9956 0.0114 179.99 -0.0112 0.0045 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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= 9045 NPrTT= 47400 LenC2= 8126 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01147 0.01345 0.01411 0.01744 0.01863 0.01873 0.01923 0.01948 0.01971 0.01997 0.02029 0.02048 0.02056 0.02071 0.02075 0.02116 0.02152 0.02156 0.02157 0.02175 0.02177 0.02190 0.02266 0.02321 0.10150 0.10680 0.12928 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16107 0.16288 0.21694 0.22472 0.22509 0.22715 0.23787 0.24505 0.24611 0.24819 0.25000 0.25000 0.25004 0.25334 0.29132 0.31519 0.34163 0.34204 0.34229 0.35111 0.35259 0.35381 0.35441 0.35531 0.35542 0.35807 0.36161 0.36392 0.38912 0.39197 0.41045 0.41547 0.43238 0.43898 0.43978 0.45183 0.45457 0.45823 0.46014 0.47016 0.47901 0.48126 0.51593 0.53935 0.55021 0.56017 0.91770 RFO step: Lambda=-1.44756726D-05. 1 2 3 0.00134297 0.00000209 0.00000000 0.00000167 0.00000080 0.00000080 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 R30 R31 R32 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 A48 A49 A50 A51 A52 A53 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.64721 2.76280 2.39434 2.63312 2.70577 2.70116 2.59957 2.58684 2.68799 2.65892 2.77724 2.66693 2.71664 2.66864 2.65977 2.74734 2.67740 2.06685 2.80058 2.66000 2.06350 2.69763 2.06848 2.61276 2.06926 2.69427 2.06788 2.06737 2.07040 2.09434 2.09434 2.07830 2.05592 1.87688 2.12245 2.28386 2.04124 1.93998 2.17755 2.16565 1.84627 2.01839 2.41853 1.86908 2.31705 2.09706 1.89257 2.26334 2.12728 2.09109 2.16945 2.02264 2.05927 2.10209 2.12182 2.12476 2.17910 1.97933 2.05075 2.10797 2.12447 2.05827 2.13720 2.08772 2.08907 2.07210 2.12201 2.17109 1.99783 2.11426 2.17532 1.98925 2.11862 2.11775 2.10751 2.05793 2.19174 2.00696 2.08449 1.94428 1.94428 1.83801 1.90996 1.91301 1.91301 -0.00008 3.14152 1.06911 -1.06898 -3.14153 0.00009 -3.14151 -3.14152 0.00007 -0.00007 3.14157 3.14154 -0.00001 -3.14104 -0.00029 0.00054 3.14128 0.00001 3.14149 -0.00004 3.14159 -0.00007 3.14155 3.14153 -0.00004 -3.14156 0.00014 0.00002 -3.14146 0.00002 -3.14158 3.14159 -0.00001 0.00002 -3.14158 -3.14154 0.00004 0.00003 3.14158 -3.14156 -0.00001 -3.14159 0.00001 -0.00001 3.14159 3.14156 -0.00002 0.00002 -3.14157 -3.14156 -0.00002 -0.00008 3.14146 -3.14158 0.00001 0.00001 -3.14159 3.14107 -0.00061 0.00036 -3.14132 -0.00002 -3.14159 3.14157 -0.00001 0.00002 3.14158 -3.14156 0.00000 -0.00017 3.14151 3.14147 -0.00003 3.14159 -0.00002 0.00000 3.14158 0.00082 0.00095 0.00003 -0.00068 -0.00024 -0.00029 0.00065 -0.00080 -0.00012 -0.00071 -0.00054 -0.00027 -0.00091 0.00042 0.00023 -0.00032 -0.00030 -0.00023 -0.00018 -0.00028 -0.00015 0.00009 -0.00016 -0.00014 -0.00019 -0.00031 -0.00019 -0.00008 -0.00002 -0.00028 -0.00027 -0.00019 -0.00024 -0.00007 0.00011 -0.00004 0.00008 0.00007 -0.00006 -0.00001 -0.00024 0.00017 0.00006 0.00024 -0.00007 -0.00017 -0.00001 -0.00019 0.00020 -0.00012 -0.00005 0.00017 -0.00001 -0.00008 0.00009 -0.00016 0.00006 0.00009 -0.00005 -0.00022 0.00027 -0.00013 0.00028 -0.00015 0.00005 0.00004 -0.00009 -0.00008 -0.00002 0.00010 -0.00036 0.00044 -0.00008 -0.00007 0.00019 -0.00012 0.00002 0.00016 -0.00018 -0.00016 -0.00016 -0.00031 0.00040 0.00011 0.00011 0.00000 0.00000 0.00014 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00195 0.00294 0.00079 -0.00143 0.00015 -0.00049 0.00092 -0.00102 -0.00032 -0.00094 -0.00024 -0.00131 -0.00199 -0.00029 -0.00024 -0.00116 -0.00015 -0.00094 -0.00229 -0.00048 -0.00025 -0.00009 -0.00011 -0.00044 -0.00049 -0.00038 -0.00015 -0.00032 -0.00027 -0.00039 -0.00039 -0.00080 0.00001 0.00011 -0.00003 -0.00008 -0.00058 0.00017 -0.00083 0.00066 -0.00059 -0.00037 0.00096 0.00061 -0.00011 -0.00051 -0.00030 -0.00083 0.00113 -0.00034 -0.00047 0.00081 -0.00012 0.00110 -0.00098 -0.00157 0.00073 0.00083 -0.00043 -0.00108 0.00152 0.00011 0.00097 -0.00108 -0.00013 0.00074 -0.00061 0.00078 -0.00115 0.00037 -0.00065 0.00083 -0.00018 -0.00044 0.00202 -0.00158 0.00052 0.00050 -0.00102 -0.00082 -0.00082 0.00057 -0.00039 0.00078 0.00078 0.00001 0.00001 -0.00085 0.00084 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00022 -0.00013 0.00023 -0.00013 0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00007 0.00001 0.00006 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00019 -0.00024 0.00017 0.00013 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00004 -0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00070 0.00101 -0.00001 -0.00047 -0.00023 -0.00014 0.00111 -0.00104 0.00042 -0.00093 -0.00096 0.00024 -0.00078 0.00136 0.00086 -0.00024 -0.00066 0.00012 0.00085 -0.00033 -0.00023 0.00068 -0.00034 0.00048 -0.00017 -0.00015 -0.00045 0.00006 0.00025 -0.00054 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-0.00007 0.00039 0.00014 0.00002 0.00027 0.00021 0.00023 0.00017 -0.00013 -0.00055 -0.00009 -0.00051 -0.00009 -0.00008 0.00000 0.00000 -0.00009 -0.00003 -0.00018 -0.00012 -0.00011 0.00006 -0.00012 0.00005 0.00000 0.00000 0.00001 0.00000 0.00013 0.00010 -0.00008 -0.00011 -0.00011 0.00009 0.00033 0.00053 -0.00001 -0.00003 0.00000 -0.00003 0.00212 0.00251 -0.00148 -0.00108 0.00006 0.00001 0.00009 0.00003 -0.00006 0.00007 -0.00012 0.00001 0.00072 0.00030 0.00051 0.00009 -0.00002 0.00003 0.00000 0.00005 2.64986 2.76675 2.39512 2.63122 2.70568 2.70052 2.60160 2.58478 2.68809 2.65705 2.77604 2.66586 2.71387 2.66971 2.66039 2.74594 2.67658 2.06603 2.79915 2.65919 2.06301 2.69822 2.06803 2.61280 2.06860 2.69374 2.06729 2.06710 2.07038 2.09341 2.09341 2.07746 2.05385 1.87646 2.12294 2.28378 2.04138 1.94068 2.17660 2.16591 1.84496 2.01883 2.41940 1.87029 2.31667 2.09623 1.89239 2.26208 2.12872 2.09047 2.16915 2.02357 2.05889 2.10242 2.12187 2.12353 2.17957 1.98008 2.05016 2.10586 2.12717 2.05775 2.13951 2.08593 2.08945 2.07262 2.12111 2.17098 1.99700 2.11521 2.17373 1.99200 2.11746 2.11717 2.10972 2.05630 2.19204 2.00837 2.08277 1.94297 1.94297 1.83487 1.91333 1.91411 1.91411 -0.00005 3.14156 1.07033 -1.07024 -3.14155 -0.00026 3.14137 3.14133 -0.00023 0.00021 -3.14152 -3.14137 0.00008 3.13991 0.00094 -0.00169 -3.14066 -0.00005 -3.14131 0.00011 -3.14158 0.00020 -3.14143 -3.14142 0.00013 3.14149 -0.00041 -0.00007 3.14122 -0.00006 3.14153 3.14159 -0.00001 -0.00007 3.14157 3.14146 -0.00008 -0.00009 -3.14155 3.14151 0.00004 -3.14159 0.00000 0.00000 3.14159 -3.14150 0.00008 -0.00006 3.14151 3.14152 0.00007 0.00025 -3.14120 -3.14159 -0.00002 0.00000 3.14157 -3.14000 0.00190 -0.00112 3.14078 0.00004 -3.14159 -3.14153 0.00003 -0.00004 -3.14154 3.14150 0.00001 0.00054 -3.14137 -3.14120 0.00007 3.14157 0.00001 0.00000 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000952 0.000215 0.007271 0.001344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.512326e-05 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 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 16 17 18 19 19 19 15 19 11 5 8 11 9 18 6 9 7 13 8 10 12 14 15 20 16 17 21 18 22 16 23 17 24 25 26 27 28 29 1.4008 1.462 1.267 1.3934 1.4318 1.4294 1.3756 1.3689 1.4224 1.407 1.4697 1.4113 1.4376 1.4122 1.4075 1.4538 1.4168 1.0937 1.482 1.4076 1.092 1.4275 1.0946 1.3826 1.095 1.4257 1.0943 1.094 1.0956 1.1083 1.1083 1.0998 -DE/DX = 0.0008|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002 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 A48 A49 A50 A51 A52 A53 15 5 5 8 9 3 3 6 5 5 7 6 6 8 3 3 7 4 4 5 7 7 15 2 2 3 8 8 17 6 6 18 9 9 16 1 1 10 11 11 14 12 12 15 4 4 13 1 1 1 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 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 18 18 18 19 19 19 19 19 19 19 8 11 11 18 6 9 9 7 13 13 8 10 10 7 12 12 5 14 14 15 20 20 3 16 16 17 21 21 18 22 22 16 23 23 10 17 17 14 24 24 15 25 25 13 26 26 27 28 29 28 29 29 117.7954 107.5372 121.6072 130.8555 116.9545 111.1526 124.7647 124.0827 105.7834 115.645 138.5716 107.0903 132.757 120.1527 108.4363 129.6796 121.884 119.8106 124.3005 115.889 117.9875 120.4408 121.5716 121.7395 124.8531 113.4074 117.4995 120.7776 121.723 117.9301 122.4525 119.6174 119.695 118.7228 121.5822 124.3945 114.4673 121.1382 124.6367 113.9755 121.3878 121.3381 120.7513 117.9106 125.5772 114.9903 119.4325 111.3988 111.3988 105.3105 109.4324 109.6074 109.6075 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 15 15 15 8 8 11 11 5 5 11 11 5 5 8 8 18 18 9 9 3 3 9 9 3 3 6 6 5 5 13 13 5 5 7 7 6 6 10 10 6 6 8 8 3 3 7 7 4 4 5 5 7 7 20 20 2 2 3 3 8 8 21 21 6 6 22 22 9 9 23 23 1 1 10 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 5 5 5 5 8 8 8 8 11 11 11 11 9 9 18 18 6 6 6 6 9 9 9 9 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 10 17 27 28 29 6 9 6 9 7 12 7 12 2 16 2 16 5 14 13 26 7 13 7 13 4 14 4 14 8 10 8 10 18 22 18 22 3 12 3 12 15 20 15 20 17 21 17 21 16 23 16 23 1 17 1 17 14 24 14 24 15 25 15 25 4 26 4 26 11 24 11 24 12 25 12 -0.0044 179.9957 61.2555 -61.2478 -179.9962 0.0049 180.0045 180.0042 0.0038 -0.0039 -180.0012 -180.003 -0.0004 180.0316 -0.0169 0.0307 -180.0178 0.0008 -180.0058 -0.0021 -180.0004 -0.0039 -180.0027 -180.0036 -0.0024 180.0018 0.0079 0.0014 180.0075 0.0014 180.0009 179.9998 -0.0008 0.0012 180.0006 180.0029 0.0024 0.0015 -180.001 180.0019 -0.0005 -179.9998 0.0004 -0.0004 179.9998 -180.0018 -0.0014 0.0012 180.0016 180.0017 -0.0013 -0.0047 -180.0076 -179.9993 0.0007 0.0005 180.0004 -180.0299 -0.0349 0.0204 180.0154 -0.0009 -179.9999 -180.0013 -0.0004 0.001 -180.0007 180.0016 -0.0001 -0.0099 -180.0046 -180.0069 -0.0015 180.0 -0.001 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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.719109 0.000000 5.508919 2.281541 0.000000 7.794491 5.460425 3.653573 0.000000 5.897793 3.520403 1.372702 2.358089 0.000000 4.983079 4.537410 2.257249 2.813268 1.378900 0.000000 3.671951 4.259950 2.248788 4.198835 2.242112 1.428525 0.000000 4.145031 2.932890 1.386424 4.576027 2.241640 2.293585 1.407792 0.000000 7.249052 4.118264 2.453718 1.345954 1.380381 2.432881 3.577917 3.579654 0.000000 2.385538 5.350296 3.577691 5.412842 3.639099 2.606889 1.411575 2.427210 4.942083 0.000000 6.641040 1.219639 1.401884 4.242033 2.409301 3.580432 3.630252 2.535232 2.898923 4.905059 0.000000 3.665738 3.074894 2.543212 5.972089 3.623375 3.633137 2.453506 1.404603 4.922662 2.822267 3.230312 0.000000 5.752914 5.828455 3.559717 2.452544 2.377755 1.403845 2.631799 3.689665 2.792494 3.416331 4.775190 4.997374 0.000000 8.192493 3.624393 2.823691 2.480815 2.398841 3.706575 4.603269 4.185149 1.454421 6.013402 2.506258 5.341317 4.241480 0.000000 1.362338 5.418760 4.148691 6.621144 4.603820 3.818950 2.428876 2.782707 5.972791 1.397532 5.285406 2.427210 4.781604 6.856257 0.000000 7.941572 2.413776 2.442640 3.681004 2.728183 4.101329 4.608858 3.798064 2.428348 5.988930 1.501719 4.690041 4.983656 1.346656 6.579418 0.000000 2.381473 4.460238 3.750540 6.851001 4.594471 4.208714 2.804334 2.407071 5.961811 2.421605 4.603793 1.397956 5.421050 6.573351 1.390399 6.034847 0.000000 7.121098 6.131889 4.021395 1.358496 2.654514 2.377860 3.788322 4.567707 2.309990 4.757565 4.957249 5.956414 1.397863 3.687562 6.088109 4.734140 6.584567 0.000000 1.426227 7.755079 6.232040 7.902673 6.326675 5.184930 4.112944 4.962647 7.592611 2.701587 7.496856 4.804905 5.619116 8.711488 2.378197 8.665639 3.665065 7.016746 0.000000 2.688450 6.318961 4.377235 5.518486 4.138074 2.874997 2.129122 3.388299 5.307828 1.083643 5.757807 3.904769 3.227279 6.533785 2.193596 6.699165 3.425149 4.625020 2.396787 0.000000 4.533856 2.533693 2.893583 6.524201 4.177987 4.472220 3.442820 2.180015 5.346470 3.906740 3.091828 1.084606 5.869679 5.481583 3.404916 4.591992 2.154282 6.696122 5.770434 4.989370 0.000000 5.511076 6.722798 4.441652 3.421221 3.382146 2.186007 3.024440 4.302010 3.875219 3.362458 5.734568 5.477837 1.083831 5.325190 4.757876 6.044346 5.641223 2.169627 5.117909 2.835512 6.445143 0.000000 9.239401 4.529160 3.907182 2.741999 3.379592 4.603197 5.615859 5.264792 2.189699 7.018257 3.496529 6.422612 4.910089 1.083653 7.912527 2.122468 7.656290 4.085016 9.704916 7.470101 6.532021 5.975504 0.000000 8.837841 2.677709 3.410587 4.586780 3.812733 5.184101 5.630634 4.704289 3.422205 6.987014 2.209132 5.420710 6.055859 2.114707 7.478218 1.085019 6.805238 5.729105 9.637453 7.740148 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13221 0.85946 0.93950 0.88180 1.08538 1.07641 1.31185 0.26063 0.21308 0.46947 1.13243 0.85924 0.96996 0.84466 1.30119 1.09654 1.01396 0.40271 0.21970 0.36545 1.15912 0.83091 0.83206 0.70127 0.99827 1.01067 1.12750 0.13040 0.05128 0.41079 1.15972 0.83031 0.88831 0.74448 1.15444 0.95067 0.83087 0.22631 -0.08610 0.27826 1.17414 0.81356 0.75899 0.30096 0.98168 0.84821 0.84388 -0.08674 0.06490 0.20530 1.17421 0.81374 0.75479 0.37026 0.92572 0.94861 0.79733 -0.14610 -0.14854 0.21301 1.17423 0.81365 0.74831 0.44937 0.93709 0.90793 0.81309 -0.12156 -0.12297 0.21445 1.17422 0.81378 0.75742 0.31475 0.82141 0.96356 0.85034 -0.02025 -0.09876 0.20522 1.17423 0.81389 0.76249 0.34069 0.93096 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0.22816 -2.4458 -3.7155 -0.0012 4.4482 -100.1487 -108.3193 -111.5128 12.4173 -0.0022 -0.0075 6.5116 -1.6591 -4.8525 12.4173 -0.0022 -0.0075 -4.2917 -54.8276 -0.0012 -41.1589 -1.3158 0.0119 5.5547 4.7313 -0.0186 0.0028 -4236.7596 -1937.9628 -122.5368 360.9314 -0.0127 -104.8394 -0.0665 -0.0094 0.0143 -1004.9311 -808.0788 -358.4700 -0.0201 -0.0185 -1.9232 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 0 240.17269999999985 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811774 0.000000 5.611753 2.356692 0.000000 8.000389 5.585352 3.713922 0.000000 6.022952 3.621342 1.393388 2.407612 0.000000 5.112330 4.677091 2.322765 2.888065 1.422425 0.000000 3.743791 4.395139 2.327812 4.309827 2.306599 1.469653 0.000000 4.194490 3.032565 1.431830 4.663950 2.279038 2.338442 1.437583 0.000000 7.408461 4.212346 2.481356 1.375632 1.407039 2.499237 3.670131 3.641171 0.000000 2.492397 5.491993 3.662269 5.523011 3.703112 2.640474 1.412183 2.469898 5.033898 0.000000 6.741068 1.267032 1.429390 4.319082 2.464214 3.677629 3.733446 2.602102 2.945467 5.013788 0.000000 3.692395 3.128705 2.569953 6.058520 3.658089 3.686020 2.487002 1.407489 4.976346 2.890485 3.265545 0.000000 5.952847 5.955530 3.611838 2.487070 2.398458 1.411276 2.694775 3.745751 2.823729 3.488045 4.853060 5.069539 0.000000 8.326599 3.700316 2.841036 2.502006 2.424810 3.773570 4.693391 4.244762 1.453828 6.103674 2.537162 5.386158 4.272255 0.000000 1.400845 5.522926 4.211784 6.730359 4.657947 3.858006 2.424769 2.799184 6.055143 1.416817 5.366620 2.470148 4.863381 6.932864 0.000000 8.028425 2.438828 2.433640 3.735616 2.753867 4.169600 4.684041 3.833937 2.452908 6.065870 1.482006 4.700613 5.028935 1.382613 6.632144 0.000000 2.376873 4.519997 3.788905 6.949892 4.636700 4.256843 2.816911 2.406655 6.027613 2.475730 4.650826 1.407611 5.504012 6.628995 1.425744 6.057130 0.000000 7.344624 6.265811 4.085590 1.368896 2.695616 2.432447 3.887605 4.650601 2.339528 4.860366 5.041011 6.047460 1.427522 3.713310 6.197256 4.787779 6.689124 0.000000 1.462008 7.964895 6.459249 8.258404 6.586809 5.440784 4.295560 5.120804 7.897623 2.885618 7.722610 4.917751 5.961909 8.988762 2.451511 8.890042 3.722759 7.389424 0.000000 2.789788 6.496792 4.508171 5.697967 4.262250 2.967176 2.180731 3.465016 5.465737 1.093729 5.911500 3.984208 3.372522 6.684708 2.196874 6.831892 3.473728 4.799969 2.589685 0.000000 4.565296 2.527542 2.885119 6.578201 4.186715 4.513844 3.476982 2.178598 5.365337 3.982397 3.078128 1.091955 5.923272 5.488484 3.467566 4.559446 2.188637 6.760440 5.880571 5.076107 0.000000 5.761177 6.875723 4.519244 3.450896 3.420614 2.201748 3.100941 4.383117 3.915741 3.457007 5.835517 5.585125 1.094595 5.365959 4.873398 6.104664 5.763028 2.186415 5.507443 3.000373 6.538025 0.000000 9.391004 4.602208 3.936017 2.760897 3.418553 4.681639 5.719084 5.336296 2.200626 7.121232 3.530301 6.478023 4.950342 1.095007 8.002190 2.167131 7.723645 4.112933 10.005362 7.636970 6.546977 6.020779 0.000000 8.904820 2.651036 3.400904 4.655961 3.847041 5.260069 5.705564 4.734543 3.459852 7.062635 2.170655 5.416290 6.112931 2.164497 7.522840 1.094277 6.812412 5.796953 9.843757 7.872043 5.080486 7.192828 2.526021 0.000000 2.536837 5.056714 4.726091 8.018926 5.677437 5.350217 3.910052 3.411489 7.052435 3.446943 5.410346 2.180136 6.593596 7.558376 2.165602 6.866540 1.094006 7.782625 3.996962 4.353748 2.541179 6.819169 8.651988 7.525556 0.000000 8.105405 7.346045 5.181190 2.083612 3.790774 3.427186 4.838581 5.706911 3.309606 5.663426 6.110883 7.092578 2.185241 4.579601 7.047503 5.756152 7.655368 1.095609 7.987510 5.430211 7.836962 2.506859 4.789489 6.719893 8.748631 0.000000 2.132631 8.092318 6.444053 7.954298 6.437188 5.227449 4.226728 5.186200 7.690077 2.873565 7.751961 5.159966 5.614755 8.840498 2.778302 8.838908 4.098952 7.023738 1.108278 2.383925 6.161155 5.089163 9.824059 9.822287 4.502636 7.560901 0.000000 2.132629 8.092313 6.443955 7.954269 6.437122 5.227389 4.226662 5.186116 7.690030 2.873515 7.751840 5.159872 5.614716 8.840476 2.778246 8.838875 4.098873 7.023709 1.108275 2.383913 6.161050 5.089136 9.824068 9.822283 4.502559 7.560887 1.809374 0.000000 2.048446 8.834404 7.466242 9.358190 7.660956 6.536639 5.360269 6.092681 8.984655 3.958353 8.683612 5.729184 7.052857 10.051187 3.328208 9.899838 4.424598 8.480188 1.099787 3.683286 6.613230 6.562809 11.078143 10.827192 4.455062 9.055509 1.804399 1.804397 0.000000 0.6947549 0.2792687 0.1994571 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= 205 205 205 205 205 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 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= 9045 NPrTT= 47400 LenC2= 8083 LenP2D= 27159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -836.214055227242 -836.286325139517 -0.072269912274 -836.364442188029 -0.078117048512 -835.936298303452 0.428143884577 -836.433568574948 -0.497270271496 -836.463772141771 -0.030203566823 -836.466166323413 -0.002394181642 -836.466313937088 -0.000147613674 -836.466328544356 -0.000014607268 -836.466332579881 -0.000004035525 -836.466211718373 0.000120861508 -836.466211841385 -0.000000123012 -836.466211865438 -0.000000024052 -836.466212009439 -0.000000144001 -836.466212026213 -0.000000016774 -836.466212026834 -0.000000000621 -836.466212026945 -0.000000000111 -836.466212026954 -0.000000000009 -836.466212027 18 8.338968598169e+02 -4.610416895620e+03 1.609416998806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62237618e-01 -1.46178849e+00 -4.85741004e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.027831180 0.020204507 -0.000010697 -0.019405002 0.065831430 -0.000025670 0.025353310 0.009468112 -0.000061739 0.014884163 -0.013284916 -0.000006211 0.006951838 0.006769331 -0.000010455 -0.015629788 -0.030836487 -0.000000147 -0.036559257 -0.001433219 0.000012268 -0.019429158 0.014432898 -0.000011658 0.016097657 0.015460665 0.000008286 0.026007150 -0.011854158 -0.000025175 0.033943179 -0.037382490 0.000150590 0.004420874 0.004845366 0.000013892 -0.008581269 0.005163778 0.000005912 0.008995972 -0.027915918 0.000007606 0.011263273 -0.024186533 0.000030048 -0.019242947 0.021007073 -0.000081292 0.000315129 0.022706639 -0.000014742 0.010846160 -0.014391162 -0.000001005 -0.018437819 -0.010418871 -0.000048199 -0.005556946 -0.004417800 0.000004641 0.003608869 0.003789453 -0.000000304 -0.003573453 -0.005578589 -0.000001333 0.007588706 -0.002911953 0.000003877 0.000229381 0.007415519 0.000005844 -0.004777114 0.001635755 0.000000183 0.001312537 -0.006532065 0.000001976 0.006110221 -0.005753754 0.004069088 0.006083724 -0.005721701 -0.004012960 -0.004988210 0.003889089 -0.000002625 0.065831430 0.014560023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.486601006043 -836.486665615693 -0.000064609650 -836.486633166912 0.000032448781 -836.486689934739 -0.000056767827 -836.486694212685 -0.000004277946 -836.486694352486 -0.000000139801 -836.486694422598 -0.000000070112 -836.486694431333 -0.000000008734 -836.486694431791 -0.000000000459 -836.486694431835 -0.000000000044 -836.486694431862 -0.000000000026 -836.486694432 11 8.325401909236e+02 -4.561644410192e+03 1.585918716030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85936 0.94536 0.90140 1.03858 1.08097 1.31170 0.25358 0.25591 0.47922 1.13252 0.85916 0.97394 0.86540 1.29223 1.06079 1.01935 0.41560 0.23990 0.38064 1.15922 0.83090 0.82919 0.74359 0.97934 0.99419 1.11586 0.16579 0.06279 0.41598 1.15980 0.83026 0.89133 0.76682 1.14678 0.93332 0.82575 0.23834 -0.07354 0.28312 1.17424 0.81365 0.75490 0.37768 0.96312 0.83259 0.82894 -0.09546 0.06020 0.21045 1.17430 0.81381 0.75274 0.42111 0.90297 0.93452 0.78709 -0.14541 -0.14890 0.21828 1.17429 0.81375 0.74587 0.47857 0.92176 0.89259 0.81065 -0.13270 -0.15514 0.22029 1.17431 0.81382 0.75594 0.35776 0.80142 0.94837 0.84435 -0.02156 -0.11860 0.21231 1.17429 0.81392 0.76123 0.36665 0.91661 0.89001 0.80489 0.05292 0.00240 0.21200 1.17426 0.81400 0.73945 0.57974 0.90699 0.93357 0.80941 0.10549 0.20464 0.27966 1.17451 0.81402 0.79007 0.25003 0.89834 0.83531 0.76238 0.13736 0.09511 0.16934 1.17435 0.81403 0.75065 0.56273 0.90952 0.96020 0.75712 0.00871 0.17167 0.22566 1.17437 0.81402 0.75008 0.58080 0.92576 0.93055 0.75569 0.08918 0.05493 0.23977 1.17445 0.81400 0.76185 0.53093 0.95324 0.91794 0.72055 0.14497 -0.04251 0.22051 1.17446 0.81398 0.77414 0.32575 0.76617 0.95124 0.81065 -0.00545 -0.12994 0.20271 1.17440 0.81409 0.75541 0.55899 0.89471 0.94937 0.76364 0.08939 0.04995 0.24672 1.17436 0.81408 0.75009 0.57577 0.93549 0.90995 0.77396 0.07249 0.08580 0.24437 1.17443 0.81415 0.76676 0.50985 0.88432 0.93418 0.75992 0.14237 0.16410 0.23222 1.17435 0.81432 0.74816 0.68856 0.94176 0.73031 0.96453 0.21381 0.07637 0.18454 0.51401 0.22928 0.50695 0.18865 0.51289 0.24603 0.50922 0.22507 0.50830 0.24041 0.50989 0.23167 0.51535 0.24056 0.51147 0.26673 0.51147 0.26673 0.51237 0.23727 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.258403 -0.239529 -0.296842 -0.001983 0.079690 0.289483 0.230075 0.231889 0.005076 -0.547214 0.073526 -0.334635 -0.315148 -0.195912 0.316287 -0.296663 -0.336359 -0.382290 -0.536720 0.256707 0.304401 0.241078 0.265706 0.251284 0.258448 0.244087 0.221796 0.221796 0.250368 0.00000 -1.09566123e+00 -1.64342774e+00 -1.27537922e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7849 -4.1772 -0.0003 5.0204 -97.9522 -108.9763 -112.6557 12.3000 -0.0001 -0.0024 8.5759 -2.4482 -6.1276 12.3000 -0.0001 -0.0024 -32.1831 -62.8880 -0.0102 -41.5517 -4.0133 0.0015 3.4146 5.1823 -0.0046 0.0030 -4327.1096 -1993.1932 -124.8212 393.2009 0.0350 -118.1628 0.0176 0.0190 0.0425 -1054.4268 -853.8189 -369.8223 0.0083 0.0064 -1.4837 0 -836.4866944 5.498E-9 4.592E-4 6.3759444,-1.8201884,-4.555756,9.1447773,-0.0000502,-0.0017756 C01 [X(C15H10N2O2)] -1.0956612 -1.6434277 -0.0001275 @ -0.000675991 0.000906114 -0.000001028 -0.000100997 -0.000000792 -0.000042571 0.000244299 -0.000278659 -0.000017221 -0.000534777 -0.001115772 -0.000000336 0.000109848 0.000354986 -0.000014019 -0.000100968 -0.000152272 0.000003136 0.001461704 0.000743006 -0.000001811 -0.000128248 -0.001103195 -0.000006267 -0.000628468 0.001233636 0.000002659 -0.000848301 -0.000092140 0.000000737 0.000047342 -0.000576041 0.000109728 -0.000552226 0.000385503 0.000000260 -0.000621878 0.000178119 0.000001159 -0.000169520 -0.000311785 -0.000002459 0.001218788 0.000186199 0.000000537 0.000020754 0.000560207 -0.000037542 0.000211569 -0.000085005 -0.000000945 0.000912382 0.000563259 0.000000464 -0.000079892 -0.001865437 0.000001743 0.000143770 0.000197945 0.000000167 0.000180222 -0.000211135 0.000001344 0.000264563 -0.000018749 0.000000359 -0.000175608 0.000107492 0.000003943 0.000076521 -0.000303449 -0.000000624 -0.000050977 -0.000163621 0.000000374 -0.000158060 -0.000030786 -0.000000569 -0.000135527 0.000355121 -0.000070526 -0.000135235 0.000354341 0.000069142 0.000204909 0.000182910 0.000000165 240.17269999999985 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000158928 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13662.inp" -scrdir="/scratch/" chk=000158928-Freq.chk nprocshared=12 mem=21GB #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 000158928 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001827 0.000457 0.005996 0.001586 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.663311e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.6988154888 210 496 210 65 65 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 0 240.17269999999985 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811774 0.000000 5.611753 2.356692 0.000000 8.000388 5.585351 3.713922 0.000000 6.022952 3.621342 1.393388 2.407611 0.000000 5.112329 4.677091 2.322765 2.888065 1.422425 0.000000 3.743790 4.395140 2.327813 4.309827 2.306599 1.469653 0.000000 4.194490 3.032566 1.431831 4.663949 2.279038 2.338441 1.437583 0.000000 7.408460 4.212346 2.481356 1.375631 1.407039 2.499237 3.670131 3.641171 0.000000 2.492397 5.491993 3.662270 5.523011 3.703112 2.640474 1.412183 2.469898 5.033898 0.000000 6.741068 1.267032 1.429390 4.319081 2.464215 3.677629 3.733447 2.602102 2.945467 5.013788 0.000000 3.692395 3.128705 2.569953 6.058519 3.658089 3.686020 2.487002 1.407489 4.976346 2.890485 3.265545 0.000000 5.952846 5.955530 3.611838 2.487070 2.398458 1.411276 2.694774 3.745751 2.823729 3.488045 4.853060 5.069539 0.000000 8.326599 3.700316 2.841036 2.502006 2.424810 3.773570 4.693391 4.244763 1.453828 6.103675 2.537163 5.386157 4.272255 0.000000 1.400845 5.522926 4.211784 6.730359 4.657947 3.858006 2.424769 2.799184 6.055143 1.416817 5.366620 2.470148 4.863381 6.932864 0.000000 8.028425 2.438827 2.433640 3.735616 2.753868 4.169600 4.684042 3.833937 2.452909 6.065870 1.482006 4.700613 5.028935 1.382614 6.632144 0.000000 2.376873 4.519997 3.788905 6.949892 4.636700 4.256842 2.816911 2.406655 6.027613 2.475729 4.650826 1.407611 5.504012 6.628994 1.425743 6.057130 0.000000 7.344624 6.265811 4.085590 1.368896 2.695616 2.432447 3.887605 4.650601 2.339528 4.860367 5.041011 6.047460 1.427522 3.713310 6.197256 4.787779 6.689124 0.000000 1.462008 7.964896 6.459249 8.258404 6.586809 5.440783 4.295559 5.120804 7.897623 2.885618 7.722610 4.917751 5.961909 8.988761 2.451511 8.890042 3.722759 7.389424 0.000000 2.789788 6.496793 4.508172 5.697967 4.262250 2.967176 2.180731 3.465016 5.465736 1.093729 5.911500 3.984208 3.372522 6.684708 2.196875 6.831892 3.473728 4.799969 2.589685 0.000000 4.565296 2.527542 2.885118 6.578200 4.186714 4.513844 3.476982 2.178598 5.365336 3.982397 3.078127 1.091954 5.923271 5.488483 3.467566 4.559445 2.188637 6.760439 5.880570 5.076107 0.000000 5.761177 6.875723 4.519245 3.450896 3.420614 2.201748 3.100941 4.383117 3.915741 3.457007 5.835518 5.585125 1.094596 5.365959 4.873399 6.104665 5.763028 2.186416 5.507443 3.000373 6.538025 0.000000 9.391004 4.602208 3.936017 2.760897 3.418554 4.681639 5.719085 5.336296 2.200626 7.121232 3.530302 6.478023 4.950342 1.095007 8.002191 2.167131 7.723645 4.112933 10.005362 7.636970 6.546977 6.020779 0.000000 8.904821 2.651036 3.400904 4.655961 3.847041 5.260069 5.705565 4.734544 3.459853 7.062636 2.170655 5.416290 6.112931 2.164497 7.522841 1.094277 6.812412 5.796953 9.843758 7.872044 5.080486 7.192829 2.526021 0.000000 2.536836 5.056715 4.726091 8.018926 5.677437 5.350217 3.910052 3.411489 7.052435 3.446943 5.410346 2.180136 6.593595 7.558376 2.165601 6.866540 1.094006 7.782625 3.996961 4.353748 2.541179 6.819169 8.651988 7.525557 0.000000 8.105405 7.346046 5.181191 2.083613 3.790775 3.427187 4.838581 5.706911 3.309607 5.663426 6.110884 7.092578 2.185241 4.579601 7.047504 5.756153 7.655369 1.095610 7.987510 5.430211 7.836962 2.506859 4.789490 6.719894 8.748631 0.000000 2.132631 8.092319 6.444054 7.954298 6.437188 5.227449 4.226727 5.186200 7.690077 2.873565 7.751961 5.159966 5.614755 8.840498 2.778302 8.838908 4.098952 7.023738 1.108278 2.383924 6.161155 5.089163 9.824060 9.822287 4.502636 7.560901 0.000000 2.132629 8.092314 6.443956 7.954269 6.437122 5.227390 4.226662 5.186116 7.690030 2.873516 7.751840 5.159873 5.614716 8.840476 2.778247 8.838876 4.098873 7.023710 1.108275 2.383913 6.161050 5.089136 9.824069 9.822284 4.502558 7.560887 1.809374 0.000000 2.048446 8.834404 7.466242 9.358189 7.660956 6.536638 5.360268 6.092680 8.984655 3.958353 8.683612 5.729184 7.052857 10.051187 3.328208 9.899838 4.424598 8.480188 1.099787 3.683286 6.613230 6.562808 11.078143 10.827192 4.455061 9.055508 1.804398 1.804396 0.000000 C15H10N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,17,14,12,16,13,18,10,15,6,7,9,8,11,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s4s5;s7;s2s3;s8;s6;s9;s1s10;s11s14;s12s15;s4s13;s1;s10;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6947550 0.2792687 0.1994571 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= 9045 NPrTT= 47400 LenC2= 8083 LenP2D= 27159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.12D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -836.240573358516 -836.297763145720 -0.057189787204 -836.370466036487 -0.072702890767 -834.175055276624 2.195410759863 -836.230850278031 -2.055795001407 -836.446270857126 -0.215420579095 -836.481297310278 -0.035026453152 -836.485976273705 -0.004678963427 -836.486641320180 -0.000665046475 -836.486690939601 -0.000049619421 -836.486694704578 -0.000003764977 -836.486665427320 0.000029277257 -836.486663967597 0.000001459724 -836.486665777062 -0.000001809465 -836.486665750636 0.000000026426 -836.486665797537 -0.000000046901 -836.486665801894 -0.000000004357 -836.486665802164 -0.000000000270 -836.486665802190 -0.000000000025 -836.486665802200 -0.000000000011 -836.486665802 20 8.325403765287e+02 -4.561644847742e+03 1.585918989922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284982. IVT= 155032 IEndB= 155032 NGot= 2818572288 MDV= 2572984167 LenX= 2572984167 LenY= 2572939626 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= 22155 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138727. 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= 22155 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= 1.05D-14 1.11D-09 XBig12= 1.04D+03 1.74D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 3.07D+02 2.45D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 2.82D+00 1.27D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 2.26D-03 4.66D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 4.84D-07 5.41D-05. 20 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 5.49D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 5.39D-15 6.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 446 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.921 -0.323 233.512 0.001 0.006 73.313 547.155 -3.921 628.537 0.004 0.011 113.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1742.200S Fri Sep 1 21:43:40 2017 -18.80561 -18.75099 -14.08098 -14.01665 -10.02247 -9.98154 -9.96497 -9.96441 -9.96319 -9.96255 -9.95112 -9.94796 -9.94128 -9.94108 -9.93942 -9.93359 -9.92859 -9.92422 -9.92111 -0.98281 -0.97114 -0.92397 -0.87715 -0.80234 -0.76766 -0.75225 -0.71017 -0.69765 -0.69522 -0.65693 -0.62357 -0.60813 -0.58596 -0.56534 -0.54394 -0.51849 -0.49522 -0.48774 -0.47205 -0.45467 -0.43622 -0.43514 -0.43323 -0.42442 -0.41755 -0.40755 -0.39421 -0.38075 -0.37637 -0.37334 -0.36787 -0.36070 -0.35442 -0.34136 -0.33061 -0.32802 -0.29712 -0.29540 -0.27810 -0.27371 -0.23542 -0.22274 -0.22145 -0.22059 -0.20031 -0.11864 -0.06956 -0.05831 -0.03192 -0.01987 0.02468 0.03253 0.06820 0.08072 0.08830 0.09636 0.10148 0.11241 0.11398 0.12546 0.12956 0.13667 0.14979 0.15024 0.15626 0.16167 0.16430 0.16922 0.17909 0.18384 0.19488 0.21486 0.21941 0.22228 0.22611 0.23125 0.23457 0.25690 0.25902 0.26647 0.26681 0.27211 0.27456 0.27684 0.28757 0.30256 0.30812 0.31124 0.31362 0.31578 0.33557 0.33809 0.34326 0.34384 0.35348 0.36016 0.36235 0.36877 0.37537 0.37636 0.39053 0.39461 0.39640 0.40412 0.40818 0.42425 0.42838 0.44357 0.44522 0.45445 0.47471 0.47657 0.48268 0.49516 0.51902 0.52866 0.53107 0.54751 0.56024 0.56312 0.58736 0.59884 0.61260 0.61952 0.64574 0.65173 0.65904 0.67616 0.68507 0.69193 0.71948 0.73542 0.76504 0.77341 0.78669 0.78897 0.81797 0.82147 0.85650 0.88126 0.89719 0.91399 0.92187 0.93950 0.95377 0.96488 0.97267 0.97749 1.00715 1.01861 1.03677 1.04187 1.06591 1.08213 1.10262 1.13451 1.14317 1.15875 1.16623 1.18374 1.20310 1.21381 1.25285 1.33717 1.35713 1.37934 1.44123 1.46612 1.49109 1.70357 1.78912 22.23829 22.42137 22.46244 22.50055 22.50782 22.51574 22.57346 22.57886 22.61265 22.64744 22.67528 22.70187 22.72403 22.76066 22.79215 31.50705 31.53029 41.54862 41.55910 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.258387 -0.239542 -0.296825 -0.002032 0.079689 0.289327 0.230225 0.231961 0.005218 -0.547141 0.073542 -0.334841 -0.315099 -0.195921 0.316161 -0.296650 -0.336341 -0.382282 -0.536764 0.256701 0.304430 0.241060 0.265711 0.251289 0.258429 0.244085 0.221813 0.221814 0.250373 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 18 19 O O N N C C C C C C C C C C C C C C C -0.258387 -0.239542 -0.296825 -0.002032 0.079689 0.289327 0.230225 0.231961 0.005218 -0.290440 0.073542 -0.030411 -0.074040 0.069790 0.316161 -0.045361 -0.077912 -0.138197 0.157235 0.00000 1.16104178e+00 1.59790489e+00 -1.27555325e-04 2.78921269e+02 -3.22945097e-01 2.33511846e+02 8.23225231e-04 5.68828288e-03 7.33132322e+01 -0.8401 -0.0006 -0.0005 0.0004 4.8479 11.0429 55.9073 90.1384 113.7779 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 55.8402 90.1296 113.7752 132.1198 137.3348 186.7302 212.8564 221.8941 265.6894 310.2399 311.5188 361.4725 375.0572 434.1723 448.0573 450.0770 467.2312 481.8647 544.1030 545.3626 566.6561 602.3336 606.3008 635.5196 651.3859 689.0111 694.8273 743.2539 760.0592 797.6916 828.1588 833.6966 844.0654 852.6153 866.9404 884.4523 947.2521 956.7206 977.0216 984.7248 987.8685 996.7838 1044.3579 1085.2861 1100.8100 1114.7607 1131.5333 1157.4341 1196.5595 1214.4841 1241.9032 1264.9863 1285.1828 1289.4287 1317.1094 1332.7121 1381.4660 1386.0361 1415.4684 1431.9789 1439.9188 1460.6831 1467.3764 1477.2643 1480.0611 1548.0160 1575.7359 1584.9498 1597.3555 1624.4909 1632.1321 2954.4727 3039.9132 3125.5841 3138.0965 3153.8681 3160.9170 3162.2849 3166.7027 3179.5617 3192.1188 3.7648 5.4002 7.4355 5.0407 4.0979 3.5698 4.5784 2.1483 1.7490 5.2321 5.9984 4.6277 8.5209 5.0388 3.4052 8.2968 5.7148 5.5436 3.1039 4.9939 6.7059 4.2031 5.3919 4.2549 7.6822 7.0434 3.8295 6.9231 3.6433 4.5934 6.3706 1.5182 1.4601 1.5240 1.8905 6.6236 6.8024 1.4102 1.3278 1.3008 6.2809 3.5342 2.0884 1.8703 2.6583 1.2613 1.3689 1.3861 2.1065 2.6554 1.9658 1.9365 2.3128 3.2311 3.4148 5.6398 1.9457 5.3934 3.7186 1.8131 1.9546 2.5906 1.0497 1.1635 3.8910 7.4812 8.3860 8.8751 8.7372 8.0093 7.9762 1.0335 1.1036 1.0989 1.0884 1.0889 1.0934 1.0948 1.0899 1.0975 1.0969 0.0069 0.0258 0.0567 0.0518 0.0455 0.0733 0.1222 0.0623 0.0727 0.2967 0.3430 0.3563 0.7062 0.5596 0.4028 0.9902 0.7351 0.7584 0.5414 0.8751 1.2687 0.8984 1.1678 1.0125 1.9205 1.9701 1.0893 2.2533 1.2400 1.7221 2.5743 0.6217 0.6129 0.6527 0.8371 3.0528 3.5962 0.7605 0.7468 0.7432 3.6114 2.0689 1.3420 1.2979 1.8980 0.9235 1.0327 1.0941 1.7770 2.3076 1.7864 1.8258 2.2507 3.1651 3.4902 5.9019 2.1878 6.1047 4.3897 2.1906 2.3877 3.2566 1.3316 1.4960 5.0219 10.5627 12.2679 13.1358 13.1348 12.4531 12.5186 5.3154 6.0086 6.3254 6.3148 6.3818 6.4367 6.4501 6.4398 6.5370 6.5854 1.7175 0.0579 4.7275 0.1419 1.8276 8.7751 6.2763 4.2860 0.4012 0.0023 0.9307 0.1018 0.5318 5.9601 1.3111 3.0141 11.1090 2.3914 5.9366 14.1176 5.5574 3.9880 0.3355 1.0658 22.0111 6.5579 2.1945 1.1355 0.0045 6.7918 5.5598 4.0759 29.5869 128.4224 0.1239 2.1910 1.5366 0.1566 1.4247 0.2642 15.4191 27.5354 25.2277 21.0363 15.6697 0.1561 61.9121 2.6312 121.7072 79.5530 5.0063 20.8568 74.8542 9.5474 5.5689 8.0872 24.7704 34.9670 31.6847 41.5053 21.6674 161.5563 14.3909 0.9991 106.3155 23.0500 105.2321 33.4091 93.7207 204.7862 13.9673 61.7010 48.8691 25.6808 9.7374 2.4305 4.6388 23.8618 2.4513 7.2720 1.9715 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 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