Gaussian 09 GINC-KIMIK2133 CBGUSER 000010679 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1476.inp" -scrdir="/scratch/" chk=000010679.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010679 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 12 24 25 13 26 27 4 5 16 17 6 8 7 9 7 10 11 12 18 13 19 14 20 15 21 14 15 22 23 1.4125 1.0114 1.0113 1.4125 1.0114 1.0113 1.5145 1.5144 1.0938 1.094 1.4131 1.3838 1.413 1.3839 1.4472 1.3848 1.3848 1.396 1.0852 1.396 1.0852 1.3982 1.0848 1.3983 1.0848 1.4057 1.4057 1.088 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 24 13 13 26 4 4 4 5 5 16 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 2 2 9 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 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 24 25 25 26 27 27 5 16 17 16 17 17 6 8 8 7 9 9 7 10 10 6 11 11 12 18 18 13 19 19 14 20 20 15 21 21 8 14 14 9 15 15 12 22 22 13 23 23 119.9962 120.0188 119.9848 119.9962 120.0109 119.9929 101.7622 110.747 110.7384 110.7535 110.7516 111.6843 110.4892 128.009 121.5018 110.4941 128.0075 121.4984 108.6246 120.5296 130.8458 108.63 120.5349 130.8352 117.9555 120.632 121.4125 117.9564 120.6361 121.4074 118.2588 121.6368 120.1044 118.257 121.6395 120.1035 119.6724 119.5217 120.8059 119.6724 119.5179 120.8097 120.9484 118.8957 120.1559 120.9436 118.8961 120.1603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 8 8 2 2 9 9 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 8 14 8 14 9 15 9 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 18 12 18 6 11 6 11 13 19 13 19 5 11 5 11 14 20 14 20 15 21 15 21 1 14 1 14 2 15 2 15 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 23 -0.0951 179.9324 -179.9314 0.0961 0.0579 -179.9559 179.9541 -0.0597 -0.0083 -179.9943 117.7616 -62.2244 -117.7723 62.2417 0.0099 179.9898 -117.7553 62.2245 117.7645 -62.2556 0.0039 -179.9823 179.991 0.0048 179.9801 -0.0092 -0.0046 -179.9938 -0.0082 179.9864 -179.9896 0.005 -179.9921 0.0157 -0.0142 179.9936 0.0027 -179.9912 179.987 -0.0068 0.0 -179.9998 -179.9828 0.0175 0.0093 -179.994 -179.9975 -0.0008 -179.9723 -0.0002 0.0168 179.9889 179.9954 0.0093 -0.0125 -179.9986 -0.0047 179.9915 179.9951 -0.0088 -0.0141 179.9966 179.9891 -0.0001 179.9771 -0.019 0.0049 -179.9912 -179.9812 0.0079 0.0049 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6010 LenP2D= 20627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.47D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00896 0.01379 0.01526 0.01527 0.01527 0.01527 0.01552 0.01753 0.01850 0.01901 0.01928 0.01985 0.02060 0.02061 0.02091 0.02091 0.02205 0.02207 0.02217 0.02218 0.02227 0.02228 0.04921 0.05999 0.08467 0.09263 0.14787 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16046 0.22352 0.22444 0.22694 0.23526 0.24222 0.24613 0.24651 0.25000 0.25000 0.25598 0.29891 0.30254 0.34132 0.34365 0.35052 0.35070 0.35370 0.35380 0.35417 0.35615 0.37589 0.37828 0.40484 0.42185 0.42825 0.43313 0.43611 0.43680 0.44272 0.45732 0.45741 0.45755 0.45756 0.45800 0.46653 0.47117 0.47449 0.47958 0.50878 RFO step: Lambda=-1.99353225D-05. 1 2 3 0.00170429 0.00000468 0.00000000 0.00000507 0.00000332 0.00000332 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 A47 A48 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 2.64928 1.91823 1.91812 2.64930 1.91823 1.91812 2.89018 2.89016 2.09254 2.09254 2.70122 2.64954 2.70120 2.64955 2.78453 2.67074 2.67075 2.69942 2.07469 2.69940 2.07468 2.66792 2.07199 2.66791 2.07199 2.69658 2.69658 2.07384 2.07385 2.10729 2.10502 2.07088 2.10728 2.10501 2.07089 1.79542 1.94951 1.94952 1.94953 1.94954 1.87178 1.91691 2.24792 2.11836 1.91692 2.24792 2.11835 1.89776 2.08380 2.30163 1.89777 2.08382 2.30160 2.08164 2.10895 2.09260 2.08163 2.10895 2.09260 2.08872 2.10970 2.08477 2.08871 2.10970 2.08478 2.10061 2.09920 2.08338 2.10061 2.09918 2.08339 2.11047 2.09120 2.08151 2.11047 2.09120 2.08152 -0.00105 3.14064 -3.14064 0.00105 0.00068 -3.14099 3.14102 -0.00064 0.00004 -3.14155 2.09342 -1.04817 -2.09335 1.04825 -0.00004 3.14156 -2.09340 1.04819 2.09334 -1.04826 -0.00003 -3.14158 3.14156 0.00001 3.14157 0.00000 -0.00002 3.14159 0.00002 -3.14159 -3.14157 0.00000 -3.14158 0.00000 0.00002 3.14159 0.00001 -3.14156 3.14155 -0.00002 -0.00001 -3.14157 -3.14154 0.00008 -0.00002 -3.14159 3.14155 -0.00002 -3.14146 0.00003 0.00011 -3.14158 3.14150 -0.00002 -0.00007 -3.14159 0.00001 3.14157 3.14158 -0.00005 0.00002 -3.14157 3.14159 0.00000 3.14147 -0.00009 -0.00003 -3.14158 -3.14152 0.00007 0.00000 3.14159 -0.00075 -0.00001 0.00008 -0.00075 -0.00001 0.00008 -0.00077 -0.00077 0.00023 0.00022 -0.00018 -0.00069 -0.00017 -0.00069 -0.00069 -0.00045 -0.00045 -0.00001 -0.00006 -0.00001 -0.00006 -0.00061 -0.00013 -0.00061 -0.00013 -0.00004 -0.00004 -0.00003 -0.00003 0.00021 0.00030 -0.00051 0.00021 0.00030 -0.00051 0.00028 0.00005 0.00005 0.00005 0.00005 -0.00045 -0.00016 0.00004 0.00012 -0.00016 0.00004 0.00012 0.00002 -0.00027 0.00025 0.00002 -0.00027 0.00026 0.00025 0.00013 -0.00038 0.00025 0.00013 -0.00038 0.00022 -0.00022 0.00000 0.00022 -0.00022 0.00000 0.00024 0.00026 -0.00050 0.00024 0.00026 -0.00050 0.00018 0.00007 -0.00025 0.00018 0.00007 -0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00025 -0.00025 -0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00025 0.00025 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 0.00000 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 -0.00343 0.00025 0.00021 -0.00343 0.00025 0.00021 -0.00125 -0.00124 0.00114 0.00113 0.00056 -0.00135 0.00058 -0.00136 -0.00121 -0.00005 -0.00005 0.00030 0.00074 0.00030 0.00074 -0.00188 0.00066 -0.00188 0.00066 0.00107 0.00107 0.00024 0.00025 0.00133 0.00064 -0.00197 0.00133 0.00065 -0.00198 -0.00056 0.00212 0.00213 0.00211 0.00212 -0.00733 0.00069 -0.00077 0.00007 0.00069 -0.00076 0.00008 -0.00041 -0.00027 0.00068 -0.00042 -0.00028 0.00069 0.00043 0.00121 -0.00164 0.00043 0.00121 -0.00164 0.00013 -0.00028 0.00015 0.00013 -0.00029 0.00015 -0.00049 0.00142 -0.00093 -0.00048 0.00142 -0.00094 0.00057 0.00021 -0.00078 0.00057 0.00021 -0.00079 0.00010 0.00007 -0.00007 -0.00010 -0.00006 -0.00004 0.00005 0.00007 0.00002 -0.00002 0.00322 0.00319 -0.00320 -0.00323 -0.00002 0.00003 -0.00323 -0.00318 0.00321 0.00325 -0.00001 -0.00004 0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00055 -0.00020 0.00009 0.00055 -0.00020 0.00009 -0.00220 -0.00219 0.00006 0.00006 -0.00077 -0.00047 -0.00076 -0.00047 -0.00068 -0.00082 -0.00082 0.00018 -0.00068 0.00018 -0.00067 0.00008 -0.00087 0.00009 -0.00087 -0.00069 -0.00069 -0.00020 -0.00021 0.00069 0.00193 -0.00262 0.00069 0.00193 -0.00263 0.00287 0.00015 0.00013 0.00014 0.00012 -0.00315 -0.00200 0.00140 0.00060 -0.00201 0.00140 0.00061 0.00057 -0.00158 0.00101 0.00057 -0.00159 0.00102 0.00115 0.00035 -0.00151 0.00115 0.00035 -0.00151 0.00116 -0.00130 0.00014 0.00116 -0.00130 0.00014 0.00170 0.00020 -0.00191 0.00170 0.00021 -0.00191 0.00057 0.00072 -0.00129 0.00057 0.00072 -0.00129 0.00025 0.00029 -0.00030 -0.00026 -0.00018 -0.00018 0.00016 0.00015 -0.00007 -0.00004 0.00187 0.00190 -0.00197 -0.00194 0.00007 0.00002 -0.00188 -0.00193 0.00198 0.00192 0.00005 0.00003 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00287 0.00005 0.00030 -0.00288 0.00005 0.00030 -0.00345 -0.00343 0.00120 0.00119 -0.00021 -0.00181 -0.00019 -0.00182 -0.00189 -0.00086 -0.00087 0.00047 0.00006 0.00048 0.00006 -0.00180 -0.00021 -0.00180 -0.00021 0.00038 0.00037 0.00004 0.00004 0.00202 0.00257 -0.00459 0.00202 0.00258 -0.00460 0.00231 0.00226 0.00225 0.00224 0.00222 -0.01047 -0.00130 0.00063 0.00068 -0.00131 0.00063 0.00069 0.00016 -0.00185 0.00169 0.00015 -0.00187 0.00172 0.00158 0.00156 -0.00315 0.00159 0.00156 -0.00314 0.00129 -0.00158 0.00029 0.00130 -0.00159 0.00029 0.00122 0.00162 -0.00284 0.00121 0.00163 -0.00285 0.00114 0.00093 -0.00207 0.00115 0.00093 -0.00208 0.00035 0.00036 -0.00036 -0.00036 -0.00024 -0.00023 0.00021 0.00022 -0.00005 -0.00005 0.00510 0.00510 -0.00518 -0.00517 0.00005 0.00004 -0.00511 -0.00512 0.00519 0.00518 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00005 -0.00008 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 2.64641 1.91828 1.91842 2.64641 1.91828 1.91842 2.88673 2.88673 2.09374 2.09374 2.70101 2.64773 2.70101 2.64773 2.78264 2.66988 2.66988 2.69989 2.07475 2.69988 2.07475 2.66612 2.07178 2.66611 2.07178 2.69695 2.69696 2.07388 2.07388 2.10930 2.10759 2.06629 2.10930 2.10759 2.06629 1.79773 1.95177 1.95177 1.95178 1.95176 1.86131 1.91561 2.24854 2.11904 1.91561 2.24854 2.11904 1.89792 2.08195 2.30332 1.89792 2.08195 2.30332 2.08322 2.11051 2.08946 2.08322 2.11050 2.08946 2.09001 2.10812 2.08506 2.09001 2.10811 2.08507 2.10182 2.10082 2.08054 2.10183 2.10082 2.08054 2.11161 2.09213 2.07944 2.11161 2.09213 2.07944 -0.00070 3.14100 -3.14100 0.00069 0.00044 -3.14122 3.14123 -0.00042 -0.00001 3.14159 2.09852 -1.04307 -2.09852 1.04307 0.00001 -3.14159 -2.09852 1.04307 2.09853 -1.04307 0.00001 -3.14159 -3.14159 0.00000 3.14158 0.00002 -0.00001 -3.14157 -0.00001 3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14158 -3.14158 -0.00001 -3.14148 0.00001 0.00008 3.14157 3.14152 -0.00001 -0.00005 -3.14158 0.00000 3.14157 3.14159 -0.00003 -0.00001 -3.14159 -3.14159 0.00003 3.14148 -0.00008 -0.00001 -3.14157 -3.14152 0.00005 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000774 0.000241 0.008450 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.679244e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 15 12 24 25 13 26 27 4 5 16 17 6 8 7 9 7 10 11 12 18 13 19 14 20 15 21 14 15 22 23 1.4019 1.0151 1.015 1.4019 1.0151 1.015 1.5294 1.5294 1.1073 1.1073 1.4294 1.4021 1.4294 1.4021 1.4735 1.4133 1.4133 1.4285 1.0979 1.4285 1.0979 1.4118 1.0965 1.4118 1.0964 1.427 1.427 1.0974 1.0974 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 12 12 24 13 13 26 4 4 4 5 5 16 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 13 6 6 14 7 7 15 1 1 8 2 2 9 10 10 12 11 11 13 1 1 1 2 2 2 3 3 3 3 3 3 4 4 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 24 25 25 26 27 27 5 16 17 16 17 17 6 8 8 7 9 9 7 10 10 6 11 11 12 18 18 13 19 19 14 20 20 15 21 21 8 14 14 9 15 15 12 22 22 13 23 23 120.7386 120.6088 118.6525 120.7385 120.6081 118.6533 102.8699 111.699 111.6993 111.6999 111.7005 107.2452 109.8308 128.7961 121.3731 109.8314 128.7961 121.3725 108.7336 119.3928 131.8735 108.7343 119.3939 131.8718 119.2689 120.8337 119.8974 119.2689 120.8337 119.8974 119.6748 120.8768 119.4484 119.6744 120.8767 119.4489 120.3559 120.2751 119.369 120.3562 120.2743 119.3695 120.9213 119.817 119.2617 120.9209 119.8169 119.2622 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 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 24 24 25 25 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 1 1 8 8 2 2 9 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 8 14 8 14 9 15 9 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 18 12 18 6 11 6 11 13 19 13 19 5 11 5 11 14 20 14 20 15 21 15 21 1 14 1 14 2 15 2 15 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 -0.0601 179.9456 -179.9453 0.0604 0.0388 -179.9653 179.9674 -0.0368 0.0024 180.0025 119.9439 -60.056 -119.94 60.0601 -0.0022 -180.0022 -119.943 60.057 119.9394 -60.0606 -0.0018 -179.9993 -180.0019 0.0005 179.9986 -0.0002 -0.0012 -180.0001 0.0012 180.0 180.0012 0.0 -179.9991 -0.0001 0.0009 179.9999 0.0003 180.0017 -180.0025 -0.0011 -0.0003 -179.9986 180.0028 0.0045 -0.0009 180.0004 -180.0024 -0.0012 -179.9926 0.0017 0.0062 180.0006 179.9949 -0.0009 -0.0041 -179.9999 0.0008 179.9988 179.9992 -0.0029 0.0009 -179.9989 -180.0004 -0.0001 179.9928 -0.0052 -0.0015 -179.9995 -179.9958 0.0039 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 = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-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|-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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.645000 0.000000 5.030107 5.030107 0.000000 3.678260 6.016257 1.514465 0.000000 6.016157 3.678359 1.514388 2.349900 0.000000 4.189054 5.613057 2.405990 1.413135 2.323250 0.000000 5.613042 4.189033 2.405894 2.323274 1.413008 1.447200 0.000000 2.428208 7.388109 2.605656 1.383781 3.711726 2.440362 3.641497 0.000000 7.388109 2.428207 2.605656 3.711826 1.383879 3.641543 2.440295 5.048000 0.000000 3.721950 6.729055 3.718144 2.429534 3.682297 1.384766 2.575528 2.839664 4.950969 0.000000 6.729055 3.721950 3.718144 3.682374 2.429553 2.575487 1.384842 4.950969 2.839664 3.258400 0.000000 1.412492 8.263721 3.835729 2.382182 4.671869 2.776745 4.202068 1.395991 6.053570 2.439753 5.324348 0.000000 8.263721 1.412492 3.835729 4.671968 2.382277 4.202082 2.776723 6.053570 1.395991 5.324348 2.439753 6.873400 0.000000 2.434724 7.979867 4.264956 2.764629 4.659743 2.388694 3.790945 2.436129 6.013329 1.398183 4.633024 1.405697 6.567431 0.000000 7.979965 2.434648 4.265026 4.659921 2.764761 3.791023 2.388820 6.013421 2.436148 4.633124 1.398280 6.567529 1.405665 5.987700 0.000000 5.315322 5.315537 1.093849 2.159579 2.159592 3.131092 3.131016 2.963194 2.963272 4.373290 4.373344 4.242723 4.242863 4.807929 4.808134 0.000000 5.315671 5.315818 1.093961 2.159557 2.159653 3.131162 3.131144 2.963218 2.963480 4.373471 4.373566 4.242875 4.243058 4.808156 4.808324 1.810400 0.000000 2.677822 7.889466 2.881016 2.150076 4.247413 3.424922 4.471361 1.085211 5.477387 3.924831 5.831789 2.169248 6.629687 3.426712 6.777368 3.003620 3.003635 0.000000 7.889564 2.677748 2.881115 4.247603 2.150232 4.471501 3.424906 5.477485 1.085242 5.831866 3.924862 6.629782 2.169222 6.777368 3.426712 3.003815 3.004011 5.710100 0.000000 4.590377 6.796963 4.566429 3.423579 4.224052 2.161107 2.905347 3.924409 5.343411 1.084831 3.108961 3.420582 5.441228 2.157162 4.500345 5.236791 5.236981 5.009602 6.322392 0.000000 6.796963 4.590377 4.566429 4.224111 3.423582 2.905276 2.161203 5.343411 3.924409 3.108961 1.084831 5.441228 3.420582 4.500249 2.157240 5.236806 5.237066 6.322326 5.009633 2.605200 0.000000 2.663905 8.873960 5.351641 3.852573 5.683223 3.372323 4.703598 3.419398 7.013763 2.146781 5.367930 2.167067 7.467081 1.087958 6.757638 5.879354 5.879660 4.325239 7.818405 2.468067 5.044290 0.000000 8.873933 2.663814 5.351569 5.683258 3.852564 4.703531 3.372323 7.013717 3.419304 5.367920 2.146757 7.467052 2.166967 6.757527 1.087817 5.879451 5.879665 7.818266 4.325121 5.044301 2.468088 7.428800 0.000000 1.011385 10.017437 5.170779 4.003283 6.342380 4.785737 6.148696 2.630874 7.675077 4.541146 7.360548 2.108659 8.673528 3.349999 8.537308 5.339842 5.339781 2.449753 8.050193 5.480368 7.540776 3.671612 9.485954 0.000000 1.011294 10.338860 5.909625 4.486870 6.776849 4.765817 6.212756 3.342399 8.159749 4.027033 7.209934 2.108817 8.938326 2.634119 8.524305 6.229826 6.229887 3.684943 8.732517 4.721824 7.133853 2.430358 9.351432 1.751558 0.000000 10.017437 1.011385 5.170779 6.342480 4.003383 6.148726 4.785699 7.675077 2.630874 7.360548 4.541146 8.673528 2.108659 8.537212 3.349934 5.339984 5.340025 8.050094 2.449660 7.540776 5.480368 9.485990 3.671520 10.298200 10.775304 0.000000 10.338767 1.011303 5.909569 6.776867 4.486898 6.212656 4.765713 8.159670 3.342356 7.209819 4.026908 8.938232 2.108743 8.524096 2.633898 6.229960 6.230021 8.732356 3.684870 7.133727 4.721689 9.351333 2.430148 10.775221 10.976500 1.751637 0.000000 2.1033665 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0.17262 0.24647 1.17431 0.81400 0.74865 0.53042 0.92642 0.94710 0.77073 0.07668 0.17262 0.24649 1.17441 0.81406 0.76927 0.28357 0.82793 0.95454 0.79111 -0.07242 -0.28891 0.18079 1.17441 0.81406 0.76927 0.28354 0.82793 0.95455 0.79111 -0.07247 -0.28889 0.18079 1.17428 0.81412 0.74291 0.53403 0.92829 0.90612 0.81867 0.18427 0.09123 0.27335 1.17428 0.81412 0.74292 0.53402 0.92829 0.90617 0.81865 0.18429 0.09126 0.27337 0.51184 0.24591 0.51179 0.24604 0.52125 0.23975 0.52123 0.23980 0.52210 0.23913 0.52210 0.23913 0.51986 0.26225 0.51991 0.26212 0.49880 0.20243 0.49854 0.20280 0.49880 0.20243 0.49853 0.20280 0.0003 1.2382 -0.0054 1.2382 -52.7835 -74.2972 -95.4131 0.0016 -0.0067 -0.0037 21.3811 -0.1326 -21.2485 0.0016 -0.0067 -0.0037 0.0129 -1.0609 -0.0048 -0.0012 11.0965 -0.1758 0.0006 2.9688 0.0008 -0.0076 -2714.1048 -700.4074 -111.2526 0.0214 -0.1864 0.0041 -0.0039 0.0023 0.0009 -655.2232 -822.2973 -155.7568 -0.0914 -0.0025 0.0006 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.783240 0.000000 5.096082 5.096077 0.000000 3.726241 6.106020 1.529419 0.000000 6.106014 3.726248 1.529405 2.391697 0.000000 4.246650 5.696461 2.421917 1.429425 2.359541 0.000000 5.696468 4.246638 2.421904 2.359540 1.429413 1.473512 0.000000 2.455627 7.496510 2.644247 1.402076 3.772293 2.468976 3.694839 0.000000 7.496509 2.455630 2.644240 3.772300 1.402081 3.694840 2.468962 5.127906 0.000000 3.747092 6.849405 3.756206 2.454317 3.749703 1.413297 2.636048 2.853202 5.037022 0.000000 6.849406 3.747088 3.756201 3.749702 2.454322 2.636034 1.413300 5.037018 2.853204 3.360202 0.000000 1.401941 8.414382 3.911542 2.442282 4.774211 2.844755 4.296567 1.428469 6.174243 2.469788 5.453691 0.000000 8.414374 1.401947 3.911526 4.774207 2.442281 4.296553 2.844737 6.174233 1.428463 5.453685 2.469783 7.036146 0.000000 2.453326 8.117435 4.328371 2.813864 4.749227 2.442588 3.870949 2.464982 6.120394 1.411801 4.749506 1.426967 6.715489 0.000000 8.117434 2.453325 4.328365 4.749228 2.813872 3.870935 2.442582 6.120390 2.464986 4.749503 1.411797 6.715493 1.426971 6.120052 0.000000 5.391904 5.391931 1.107323 2.194905 2.194905 3.181564 3.181554 3.011222 3.011234 4.443874 4.443879 4.332654 4.332659 4.897120 4.897128 0.000000 5.391995 5.392005 1.107326 2.194911 2.194914 3.181543 3.181538 3.011252 3.011266 4.443864 4.443868 4.332686 4.332690 4.897128 4.897140 1.783075 0.000000 2.696571 8.009160 2.933661 2.179241 4.318941 3.466647 4.536946 1.097878 5.569250 3.951077 5.928374 2.193007 6.761215 3.460929 6.896166 3.051514 3.051563 0.000000 8.009163 2.696573 2.933658 4.318953 2.179245 4.536951 3.466633 5.569255 1.097876 5.928379 3.951077 6.761228 2.193000 6.896171 3.460930 3.051533 3.051584 5.813531 0.000000 4.623237 6.919968 4.610252 3.456865 4.293160 2.188633 2.963657 3.949577 5.430961 1.096451 3.210614 3.457211 5.569522 2.171974 4.615433 5.316849 5.316822 5.047437 6.421119 0.000000 6.919957 4.623237 4.610240 4.293145 3.456863 2.963628 2.188633 5.430945 3.949577 3.210600 1.096449 5.569514 3.457210 4.615423 2.171975 5.316839 5.316821 6.421103 5.047434 2.709896 0.000000 2.682174 9.024430 5.424621 3.911261 5.783501 3.437054 4.795422 3.456398 7.131835 2.176765 5.499030 2.184378 7.626907 1.097430 6.902914 5.978663 5.978679 4.364146 7.947670 2.496537 5.176719 0.000000 9.024429 2.682174 5.424618 5.783502 3.911270 4.795407 3.437052 7.131832 3.456405 5.499026 2.176763 7.626912 2.184387 6.902913 1.097432 5.978675 5.978691 7.947665 4.364150 5.176726 2.496541 7.589129 0.000000 1.015082 10.162168 5.246351 4.058234 6.439220 4.849774 6.238519 2.667108 7.791174 4.573334 7.485385 2.109638 8.830707 3.376511 8.680904 5.419310 5.419141 2.475141 8.178041 5.520299 7.667675 3.694501 9.641532 0.000000 1.015024 10.491551 5.984647 4.546054 6.879249 4.837799 6.310929 3.377769 8.280346 4.067178 7.348074 2.108275 9.103213 2.662454 8.677657 6.317302 6.317150 3.708516 8.862830 4.768950 7.276459 2.456843 9.519624 1.746066 0.000000 10.162172 1.015081 5.246351 6.439231 4.058244 6.238519 4.849763 7.791179 2.667113 7.485388 4.573331 8.830721 2.109642 8.680910 3.376510 5.419295 5.419204 8.178043 2.475146 7.667689 5.520300 9.641537 3.694501 10.450455 10.932878 0.000000 10.491538 1.015024 5.984634 6.879243 4.546052 6.310906 4.837775 8.280334 3.377766 7.348057 4.067158 9.103207 2.108274 8.677643 2.662437 6.317273 6.317200 8.862818 3.708516 7.276453 4.768934 9.519609 2.456825 10.932862 11.145819 1.746072 0.000000 2.0676618 0.3093347 0.2695387 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5978 LenP2D= 20441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.65D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.025139678535 -611.121126007002 -0.095986328467 -611.264264749136 -0.143138742133 -611.266434105486 -0.002169356350 -611.284843728813 -0.018409623327 -611.285347753818 -0.000504025005 -611.285356083084 -0.000008329265 -611.285367347767 -0.000011264683 -611.285321262389 0.000046085378 -611.285321232838 0.000000029551 -611.285321481517 -0.000000248679 -611.285321511391 -0.000000029875 -611.285321528506 -0.000000017115 -611.285321528655 -0.000000000149 -611.285321528720 -0.000000000065 -611.285321528730 -0.000000000010 -611.285321529 16 6.089242396572e+02 -3.208069786712e+03 1.094962218520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01130585e-04 4.87135158e-01 -2.13197391e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.010260779 -0.002456378 -0.000022875 0.010263019 -0.002468124 -0.000012022 0.000044021 -0.013004961 -0.000090161 -0.001619995 0.007809011 0.000015331 0.001474292 0.007896732 0.000026158 -0.008428000 0.004699600 0.000006948 0.008428563 0.004535856 -0.000006834 -0.008301898 0.010539464 -0.000008288 0.008356660 0.010536191 -0.000021034 0.009064026 -0.007938911 -0.000006964 -0.009125380 -0.007870148 -0.000013757 0.036600407 -0.001102242 0.000043777 -0.036602474 -0.001069131 0.000019675 0.001224483 -0.012905890 -0.000010607 -0.001044133 -0.012874903 0.000009436 -0.000004561 0.009669007 0.002819461 -0.000010991 0.009637793 -0.002758109 0.004066067 0.007019423 0.000000360 -0.004049392 0.007001444 0.000004485 -0.002223250 -0.006952134 0.000003883 0.002226971 -0.006949104 -0.000001921 0.005977406 -0.003086800 -0.000000011 -0.006040491 -0.003157976 0.000001024 0.003106198 0.002000778 0.000000198 0.003679255 -0.000761295 0.000000843 -0.003113896 0.001995924 -0.000000357 -0.003686128 -0.000743223 0.000001363 0.036602474 0.007824924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.293801178216 -611.293884873932 -0.000083695717 -611.293873643876 0.000011230057 -611.293888783527 -0.000015139651 -611.293889128376 -0.000000344849 -611.293889160378 -0.000000032002 -611.293889166912 -0.000000006534 -611.293889166998 -0.000000000087 -611.293889167021 -0.000000000023 -611.293889167018 0.000000000003 -611.293889167 10 6.080986822729e+02 -3.182392442444e+03 1.082610618948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 4160749568 MDV= 4044729776 LenX= 4044729776 LenY= 4044699059 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= 15225 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 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 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 -13.997002 -13.997001 -9.937238 -9.937228 -9.894702 -9.894668 -9.894557 -9.888157 -9.888145 -9.885922 -9.885913 -9.885697 -9.885687 -9.883842 -9.883676 -0.828047 -0.827372 -0.781525 -0.735785 -0.698835 -0.668603 -0.656737 -0.618739 -0.609809 -0.559075 -0.528605 -0.519483 -0.508179 -0.470450 -0.457822 -0.449160 -0.447784 -0.422873 -0.393953 -0.384527 -0.379163 -0.369865 -0.361132 -0.350084 -0.343795 -0.322270 -0.321497 -0.319407 -0.302581 -0.278265 -0.276535 -0.275707 -0.240647 -0.208247 -0.201073 -0.178230 -0.137502 -0.030120 -0.021259 -0.010475 0.033355 0.064562 0.065540 0.094328 0.099915 0.109476 0.110772 0.111633 0.122022 0.142002 0.146448 0.157943 0.162274 0.166142 0.175208 0.194917 0.204178 0.206175 0.223911 0.234107 0.240908 0.245544 0.253268 0.270474 0.275528 0.284335 0.290399 0.302505 0.305765 0.312778 0.318952 0.335626 0.340415 0.347346 0.353062 0.354073 0.357300 0.375373 0.383670 0.394178 0.399511 0.401692 0.413590 0.415268 0.416466 0.419610 0.427785 0.439261 0.443470 0.459903 0.465603 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6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15902 0.83143 0.80888 0.75729 0.94655 0.97545 1.23317 0.20003 0.21760 0.58085 1.15902 0.83143 0.80888 0.75729 0.94655 0.97545 1.23317 0.20004 0.21760 0.58085 1.17422 0.81414 0.72035 0.68939 0.85989 0.90984 0.92723 0.19645 0.16825 0.24413 1.17439 0.81376 0.75304 0.43049 0.91730 0.90097 0.76184 -0.10714 -0.16276 0.21017 1.17439 0.81376 0.75304 0.43048 0.91730 0.90098 0.76185 -0.10714 -0.16277 0.21017 1.17431 0.81378 0.74860 0.45339 0.90540 0.91256 0.80471 -0.06114 -0.17382 0.22731 1.17431 0.81378 0.74860 0.45339 0.90540 0.91256 0.80471 -0.06114 -0.17382 0.22731 1.17426 0.81406 0.73614 0.58647 0.91559 0.90993 0.82558 0.20176 0.20668 0.27784 1.17426 0.81406 0.73614 0.58647 0.91558 0.90993 0.82558 0.20176 0.20668 0.27784 1.17436 0.81404 0.74821 0.54603 0.91407 0.93640 0.76597 0.07282 0.16796 0.25186 1.17436 0.81404 0.74821 0.54603 0.91408 0.93640 0.76597 0.07283 0.16796 0.25186 1.17444 0.81411 0.76773 0.30568 0.82585 0.94385 0.78375 -0.07068 -0.26988 0.18591 1.17444 0.81411 0.76773 0.30568 0.82585 0.94385 0.78375 -0.07069 -0.26989 0.18591 1.17432 0.81416 0.74266 0.54385 0.91978 0.89524 0.81615 0.17579 0.08781 0.27978 1.17432 0.81416 0.74266 0.54385 0.91978 0.89524 0.81615 0.17579 0.08781 0.27978 0.50676 0.25577 0.50676 0.25578 0.51604 0.25629 0.51605 0.25629 0.51700 0.25255 0.51700 0.25255 0.51565 0.27299 0.51565 0.27299 0.49665 0.20182 0.49649 0.20229 0.49666 0.20182 0.49649 0.20229 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.710272 -0.710275 -0.703886 0.307936 0.307953 0.194915 0.194916 -0.648316 -0.648313 -0.391724 -0.391730 0.539242 0.539246 -0.449534 -0.449534 0.237467 0.237461 0.227661 0.227662 0.230450 0.230453 0.211357 0.211357 0.301529 0.301226 0.301528 0.301226 0.00000 1.74738111e-05 5.19343192e-01 -1.86422003e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 1.3200 -0.0047 1.3200 -48.6327 -74.5268 -96.3127 0.0002 -0.0065 -0.0028 24.5247 -1.3694 -23.1553 0.0002 -0.0065 -0.0028 0.0020 0.5994 -0.0160 -0.0007 13.3638 -0.1521 -0.0006 3.1741 -0.0064 -0.0028 -2667.0332 -712.4109 -113.2260 0.0041 -0.2050 0.0026 -0.0013 -0.0083 0.0025 -678.2228 -853.2867 -159.9183 -0.0735 -0.0058 0.0011 0 -611.2938892 4.804E-9 5.909E-4 18.2335001,-1.0180999,-17.2154002,0.0001207,-0.0048609,-0.0020849 C01 [X(C13H12N2)] 0.0000175 0.5193432 -0.0018642 @ -0.001445978 -0.000260873 -0.000013510 0.001452017 -0.000262106 -0.000008706 0.000006348 -0.002735711 0.000000842 0.000368338 0.000621256 -0.000001128 -0.000378344 0.000624519 -0.000001771 -0.000795639 -0.000339106 0.000002954 0.000800787 -0.000352113 -0.000000377 -0.001247207 -0.000379375 -0.000000736 0.001251093 -0.000378895 -0.000000603 0.000618904 0.000589628 -0.000002612 -0.000618485 0.000593496 0.000001819 0.001497314 0.000338369 0.000003226 -0.001504781 0.000335262 0.000003172 -0.001083959 -0.000117450 0.000000630 0.001082966 -0.000117379 -0.000001700 -0.000000565 0.000680477 -0.000220154 -0.000001029 0.000679104 0.000221032 0.000212163 -0.000133612 0.000000929 -0.000212257 -0.000132573 0.000000509 -0.000064735 0.000154678 0.000001096 0.000064868 0.000153869 -0.000000346 0.000094675 0.000130124 -0.000000010 -0.000094331 0.000131833 0.000000292 0.000353306 -0.000137791 0.000004652 0.000366323 0.000225579 0.000004676 -0.000354319 -0.000137395 0.000003095 -0.000367473 0.000226184 0.000002732 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000010679 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30639.inp" -scrdir="/scratch/" chk=000010679-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 000010679 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 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 (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| 0.002736 0.000591 0.008406 0.002262 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.697894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.3892700132 174 408 174 52 52 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 27 27 27 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.783240 0.000000 5.096081 5.096077 0.000000 3.726241 6.106020 1.529419 0.000000 6.106014 3.726248 1.529405 2.391697 0.000000 4.246649 5.696461 2.421918 1.429425 2.359542 0.000000 5.696467 4.246638 2.421904 2.359540 1.429413 1.473512 0.000000 2.455626 7.496510 2.644248 1.402077 3.772294 2.468976 3.694839 0.000000 7.496509 2.455630 2.644240 3.772300 1.402081 3.694840 2.468962 5.127907 0.000000 3.747091 6.849405 3.756206 2.454317 3.749704 1.413297 2.636048 2.853202 5.037022 0.000000 6.849406 3.747088 3.756201 3.749702 2.454322 2.636034 1.413301 5.037019 2.853203 3.360203 0.000000 1.401941 8.414382 3.911542 2.442283 4.774211 2.844755 4.296566 1.428469 6.174243 2.469788 5.453691 0.000000 8.414373 1.401947 3.911526 4.774206 2.442280 4.296553 2.844737 6.174233 1.428463 5.453686 2.469783 7.036146 0.000000 2.453326 8.117435 4.328370 2.813864 4.749227 2.442588 3.870948 2.464981 6.120394 1.411800 4.749506 1.426967 6.715488 0.000000 8.117433 2.453326 4.328365 4.749227 2.813872 3.870935 2.442582 6.120390 2.464986 4.749502 1.411796 6.715493 1.426971 6.120051 0.000000 5.391904 5.391931 1.107323 2.194905 2.194905 3.181564 3.181554 3.011223 3.011234 4.443874 4.443879 4.332654 4.332659 4.897120 4.897128 0.000000 5.391995 5.392004 1.107326 2.194911 2.194914 3.181544 3.181538 3.011252 3.011266 4.443864 4.443868 4.332686 4.332689 4.897128 4.897139 1.783075 0.000000 2.696571 8.009160 2.933660 2.179241 4.318941 3.466647 4.536945 1.097878 5.569250 3.951077 5.928374 2.193007 6.761214 3.460928 6.896165 3.051514 3.051563 0.000000 8.009162 2.696573 2.933658 4.318952 2.179244 4.536951 3.466633 5.569255 1.097876 5.928379 3.951077 6.761227 2.192999 6.896171 3.460930 3.051533 3.051583 5.813530 0.000000 4.623237 6.919968 4.610252 3.456865 4.293160 2.188632 2.963657 3.949577 5.430961 1.096451 3.210614 3.457212 5.569522 2.171975 4.615432 5.316849 5.316823 5.047437 6.421119 0.000000 6.919956 4.623237 4.610239 4.293145 3.456863 2.963628 2.188633 5.430945 3.949576 3.210601 1.096449 5.569513 3.457211 4.615423 2.171975 5.316838 5.316821 6.421102 5.047434 2.709895 0.000000 2.682173 9.024430 5.424622 3.911261 5.783502 3.437054 4.795422 3.456398 7.131835 2.176765 5.499030 2.184378 7.626907 1.097430 6.902913 5.978664 5.978679 4.364146 7.947669 2.496537 5.176718 0.000000 9.024429 2.682174 5.424618 5.783503 3.911271 4.795408 3.437052 7.131833 3.456405 5.499027 2.176763 7.626912 2.184388 6.902914 1.097432 5.978676 5.978691 7.947666 4.364150 5.176726 2.496542 7.589129 0.000000 1.015082 10.162168 5.246351 4.058234 6.439220 4.849773 6.238519 2.667107 7.791174 4.573333 7.485385 2.109638 8.830707 3.376510 8.680904 5.419310 5.419142 2.475141 8.178040 5.520300 7.667674 3.694501 9.641532 0.000000 1.015024 10.491551 5.984646 4.546054 6.879249 4.837799 6.310929 3.377768 8.280346 4.067178 7.348074 2.108275 9.103213 2.662454 8.677656 6.317302 6.317150 3.708516 8.862830 4.768950 7.276459 2.456844 9.519624 1.746065 0.000000 10.162172 1.015082 5.246351 6.439231 4.058244 6.238519 4.849763 7.791180 2.667113 7.485389 4.573331 8.830721 2.109642 8.680910 3.376512 5.419295 5.419204 8.178044 2.475146 7.667689 5.520300 9.641537 3.694502 10.450455 10.932878 0.000000 10.491537 1.015023 5.984634 6.879242 4.546052 6.310906 4.837775 8.280334 3.377765 7.348057 4.067158 9.103207 2.108274 8.677643 2.662437 6.317273 6.317199 8.862818 3.708516 7.276452 4.768934 9.519609 2.456826 10.932861 11.145819 1.746072 0.000000 C13H12N2 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 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,11,3,8,9,4,5,12,13,6,7,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27NNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s5;s6;s7;s1s8;s2s9;s10s12;s11s13;s3;s3;s8;s9;s10;s11;s14;s15;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0676619 0.3093347 0.2695387 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= 6555 NPrTT= 33762 LenC2= 5978 LenP2D= 20441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.65D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -611.051573251076 -611.138229169362 -0.086655918287 -611.270570883942 -0.132341714579 -611.271151396926 -0.000580512984 -611.293310141827 -0.022158744901 -611.293871560035 -0.000561418209 -611.293878980743 -0.000007420708 -611.293897302251 -0.000018321508 -611.293888921381 0.000008380871 -611.293888889006 0.000000032375 -611.293889143306 -0.000000254300 -611.293889152008 -0.000000008702 -611.293889170330 -0.000000018322 -611.293889170457 -0.000000000127 -611.293889170513 -0.000000000056 -611.293889170522 -0.000000000009 -611.293889171 16 6.080986831246e+02 -3.182392470536e+03 1.082610628228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118700377. IVT= 112852 IEndB= 112852 NGot= 2818572288 MDV= 2702551512 LenX= 2702551512 LenY= 2702520795 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 9.41D+02 2.03D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.32D+02 3.52D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 5.35D-01 1.01D-01. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 4.08D-04 2.80D-03. 60 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 4.71D-08 3.31D-05. 12 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 4.01D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 1.59D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.694 0.000 153.569 0.001 0.001 65.308 574.666 0.000 335.000 0.005 0.000 99.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.800S 2017-04-17T00:18:11.000+02:00 -13.99700 -13.99700 -9.93724 -9.93723 -9.89470 -9.89467 -9.89456 -9.88816 -9.88814 -9.88592 -9.88591 -9.88570 -9.88569 -9.88384 -9.88368 -0.82805 -0.82737 -0.78152 -0.73578 -0.69883 -0.66860 -0.65674 -0.61874 -0.60981 -0.55907 -0.52861 -0.51948 -0.50818 -0.47045 -0.45782 -0.44916 -0.44778 -0.42287 -0.39395 -0.38453 -0.37916 -0.36986 -0.36113 -0.35008 -0.34379 -0.32227 -0.32150 -0.31941 -0.30258 -0.27827 -0.27653 -0.27571 -0.24065 -0.20825 -0.20107 -0.17823 -0.13750 -0.03012 -0.02126 -0.01048 0.03335 0.06456 0.06554 0.09433 0.09992 0.10948 0.11077 0.11163 0.12202 0.14200 0.14645 0.15794 0.16227 0.16614 0.17521 0.19492 0.20418 0.20617 0.22391 0.23411 0.24091 0.24554 0.25327 0.27047 0.27553 0.28434 0.29040 0.30251 0.30577 0.31278 0.31895 0.33563 0.34041 0.34735 0.35306 0.35407 0.35730 0.37537 0.38367 0.39418 0.39951 0.40169 0.41359 0.41527 0.41647 0.41961 0.42779 0.43926 0.44347 0.45990 0.46560 0.46572 0.46646 0.47124 0.47767 0.50211 0.53579 0.53608 0.54173 0.55690 0.56284 0.58104 0.58159 0.60733 0.62828 0.63618 0.66098 0.67549 0.68061 0.73649 0.73930 0.75913 0.76008 0.77969 0.81595 0.84442 0.85775 0.87500 0.91491 0.92296 0.94916 0.95894 0.96861 0.98901 0.99507 1.01768 1.03649 1.04910 1.05569 1.11534 1.14144 1.17043 1.17386 1.19181 1.19929 1.21344 1.25948 1.30492 1.37824 1.38062 1.44821 1.45764 1.46286 1.49035 22.28393 22.46478 22.54561 22.60055 22.60687 22.64566 22.66800 22.69242 22.73615 22.75501 22.76037 22.80809 22.84491 31.50281 31.50714 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.710272 -0.710275 -0.703887 0.307935 0.307953 0.194915 0.194916 -0.648316 -0.648312 -0.391724 -0.391730 0.539242 0.539245 -0.449533 -0.449533 0.237468 0.237461 0.227661 0.227662 0.230450 0.230453 0.211357 0.211356 0.301529 0.301226 0.301528 0.301226 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 N N C C C C C C C C C C C C C -0.107518 -0.107521 -0.228958 0.307935 0.307953 0.194915 0.194916 -0.420654 -0.420650 -0.161274 -0.161278 0.539242 0.539245 -0.238177 -0.238177 0.00000 -1.54867001e-05 5.19345030e-01 1.86319096e-03 2.95694162e+02 -7.96275270e-06 1.53568758e+02 7.37957388e-04 8.29326124e-04 6.53079735e+01 -0.0010 -0.0005 0.0008 4.7421 8.5650 21.7151 61.9038 120.8192 158.5326 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 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 61.9012 120.8190 158.5326 177.8351 231.9404 255.9098 304.7452 308.2284 315.3760 322.4046 353.3113 353.8528 389.2371 408.3092 425.8438 433.6578 507.9235 524.6763 541.0501 571.4637 602.7740 625.8381 710.3394 718.5302 729.2971 754.7555 770.7442 810.5305 816.4389 846.1877 863.6854 920.9992 929.4381 933.8366 934.6600 958.9077 989.9099 1028.9053 1034.3089 1105.4111 1132.4179 1133.8773 1151.9873 1156.9741 1197.5916 1226.6202 1276.5382 1301.4732 1318.0098 1330.1852 1377.1780 1391.1186 1426.4753 1463.1258 1466.1008 1478.4598 1502.4190 1585.4985 1594.5383 1633.1451 1633.2868 1639.9497 1640.6010 2984.5355 3032.6069 3108.7753 3109.2359 3111.2079 3112.6618 3136.0494 3138.3169 3570.0244 3570.6742 3713.5840 3713.5962 4.7910 3.8548 4.4740 4.1735 2.0573 3.7279 1.2232 1.3194 5.1545 3.2126 1.0466 1.0471 5.6705 3.3111 2.4769 2.7183 3.9451 5.3664 2.9163 5.7103 2.6904 5.7483 2.8669 5.5003 5.4214 3.3413 5.7280 1.4659 1.6059 1.5022 1.5189 3.3962 2.5173 1.4084 1.4107 2.1897 6.3481 1.4889 1.4381 2.3012 1.7550 1.1427 1.3150 1.5678 1.6072 1.5431 1.6479 1.6966 2.1829 5.9937 7.3169 3.3143 1.1353 5.4144 4.0311 3.2935 4.3984 7.4794 6.5695 1.6483 1.9022 2.4936 2.1024 1.0600 1.1002 1.0909 1.0912 1.0871 1.0873 1.0967 1.0964 1.0443 1.0445 1.1042 1.1043 0.0108 0.0332 0.0662 0.0778 0.0652 0.1438 0.0669 0.0739 0.3021 0.1967 0.0770 0.0772 0.5062 0.3252 0.2646 0.3012 0.5997 0.8704 0.5030 1.0987 0.5759 1.3265 0.8523 1.6731 1.6989 1.1214 2.0048 0.5674 0.6307 0.6338 0.6675 1.6973 1.2812 0.7236 0.7261 1.1863 3.6651 0.9287 0.9064 1.6567 1.3260 0.8656 1.0282 1.2365 1.3581 1.3680 1.5822 1.6932 2.2342 6.2484 8.1764 3.7789 1.3611 6.8291 5.1051 4.2416 5.8496 11.0777 9.8412 2.5902 2.9898 3.9513 3.3340 5.5629 5.9614 6.2120 6.2153 6.1998 6.2068 6.3546 6.3624 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