Gaussian 09 GINC-KIMIK2064 CBGUSER 000074265 EM64L-G09RevD.01 6-Jun-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 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25190.inp" -scrdir="/scratch/" chk=000074265.chk nprocshared=4 mem=3GB #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 000074265 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 14 14 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 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 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 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 13 6 14 5 7 9 6 8 10 6 11 15 12 16 10 19 20 13 17 14 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3491 1.3527 1.3491 1.3527 1.4132 1.4017 1.3981 1.4132 1.4016 1.398 1.3934 1.3858 1.4996 1.386 1.4997 1.3874 1.0863 1.0863 1.378 1.4889 1.3782 1.4889 1.0857 1.0856 1.0959 1.0959 1.0918 1.0918 1.096 1.0958 1.0962 1.0951 1.0949 1.0962 1.095 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|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 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 11 4 4 12 3 3 10 4 4 9 7 7 13 8 8 14 1 1 11 2 2 12 7 7 7 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 7 9 9 8 10 10 3 6 6 4 5 5 11 15 15 12 16 16 10 19 19 9 20 20 13 17 17 14 18 18 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.9688 118.9736 118.6453 120.5329 120.8218 118.6392 120.5328 120.828 120.6924 119.8202 119.4874 120.6981 119.8165 119.4854 120.2798 121.4427 118.2775 120.2855 121.4503 118.2642 119.9797 122.5022 117.518 119.9818 122.5002 117.518 117.3554 122.5023 120.1423 117.3526 122.4961 120.1512 124.0583 114.2455 121.6962 124.051 114.2515 121.6975 110.0329 110.0314 115.2665 109.2293 106.0328 106.0122 115.2783 110.0264 110.0337 106.0236 106.021 109.2214 111.326 110.9665 110.9651 106.6617 106.6655 110.0836 111.3183 110.9663 110.969 106.6626 106.6624 110.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 13 13 5 5 14 14 6 6 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 3 3 3 3 15 15 3 3 3 11 11 11 4 4 16 16 4 4 4 12 12 12 3 3 19 19 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14 14 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 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 5 5 13 13 6 6 14 14 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 10 10 10 10 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 3 6 11 21 4 5 12 22 1 6 1 6 11 15 11 15 10 19 10 19 2 5 2 5 12 16 12 16 9 20 9 20 2 4 2 4 13 17 13 17 23 24 25 23 24 25 14 18 14 18 26 27 28 26 27 28 4 20 4 20 1 21 1 21 29 30 31 29 30 31 2 22 2 22 32 33 34 32 33 34 -0.0097 -179.9998 0.0047 -179.9845 0.0051 -179.9904 -0.0103 179.9885 0.0099 180.0 -179.9996 -0.0095 -0.0048 179.9687 -179.9952 -0.0218 0.0048 -179.9941 179.9951 -0.0039 -0.0004 179.9952 179.9999 -0.0046 0.0002 179.9323 180.0 -0.0679 -0.0001 -179.9966 -179.9999 0.0036 -0.0049 179.9995 -179.9951 0.0093 -0.0001 179.977 -179.9744 0.0027 -60.2357 60.1667 179.9515 119.7383 -119.8593 -0.0745 -0.0046 -179.9635 -179.9388 0.1023 179.9885 -60.2075 60.1824 -0.0781 119.726 -119.8842 0.0 179.9967 179.999 -0.0043 0.0003 179.9887 -179.9774 0.0111 -179.9847 -61.3502 61.3768 -0.0083 118.6263 -118.6467 0.0099 -179.9887 179.9698 -0.0289 179.9529 -61.4165 61.3208 -0.0048 118.6257 -118.6369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8869 LenP2D= 29433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.43D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00770 0.00771 0.00912 0.00913 0.01599 0.01602 0.01725 0.01730 0.02028 0.02068 0.02072 0.02077 0.02110 0.02111 0.02169 0.02178 0.02203 0.02248 0.02251 0.02345 0.02346 0.02359 0.02360 0.07069 0.07103 0.07104 0.07150 0.07188 0.07271 0.07312 0.07312 0.13661 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16158 0.22521 0.22676 0.23325 0.23969 0.24585 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25019 0.28744 0.32411 0.32764 0.33451 0.33568 0.33883 0.34105 0.34127 0.34140 0.34145 0.34159 0.34217 0.34235 0.34243 0.34249 0.34539 0.34608 0.35212 0.35244 0.35318 0.35332 0.36455 0.38277 0.41209 0.43916 0.44359 0.44851 0.45468 0.46593 0.47298 0.48450 0.48913 0.50126 0.52294 0.52968 0.54298 0.54855 RFO step: Lambda=-1.21563134D-05. 1 2 0.00123211 0.00000083 0.00000040 0.00000011 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 R33 R34 R35 R36 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D78 D79 D80 2.60267 2.54661 2.60265 2.54661 2.73074 2.72424 2.72849 2.73075 2.72423 2.72849 2.77361 2.67176 2.86893 2.67176 2.86893 2.61331 2.06926 2.06926 2.70438 2.86833 2.70438 2.86833 2.07640 2.07641 2.09140 2.09138 2.07958 2.07958 2.09140 2.09138 2.08616 2.09077 2.09078 2.08616 2.09078 2.09077 2.04858 2.04858 2.07948 2.07346 2.13024 2.07948 2.07346 2.13025 2.12839 2.06723 2.08756 2.12839 2.06724 2.08755 2.06330 2.09483 2.12505 2.06330 2.09483 2.12506 2.12216 2.08077 2.08025 2.12216 2.08077 2.08025 2.05505 2.15246 2.07568 2.05505 2.15247 2.07567 2.19158 2.01638 2.07523 2.19157 2.01638 2.07523 1.94326 1.94330 1.95003 1.86677 1.87829 1.87831 1.95003 1.94325 1.94332 1.87830 1.87831 1.86677 1.92839 1.95364 1.95364 1.87651 1.87650 1.87139 1.92839 1.95364 1.95364 1.87650 1.87650 1.87139 -0.00003 3.14158 0.00002 -3.14154 0.00002 -3.14159 0.00004 -3.14158 0.00001 3.14158 3.14158 -0.00003 0.00004 3.14156 -3.14153 -0.00001 0.00001 -3.14156 3.14158 0.00002 -0.00005 3.14155 3.14153 -0.00005 0.00002 3.14153 -3.14155 -0.00005 0.00003 -3.14155 -3.14158 0.00002 0.00005 -3.14155 -3.14153 0.00006 -0.00006 3.14154 -3.14157 0.00002 -1.04144 1.04015 3.14097 2.10008 -2.10152 -0.00070 0.00003 -3.14159 -3.14148 0.00009 3.14106 -1.04136 1.04023 -0.00062 2.10015 -2.10145 -0.00001 3.14158 3.14156 -0.00004 0.00003 3.14158 -3.14157 -0.00001 -3.14155 -1.05079 1.05088 0.00004 2.09081 -2.09071 -0.00007 3.14156 3.14155 -0.00001 3.14132 -1.05111 1.05056 -0.00030 2.09045 -2.09106 0.00052 -0.00051 0.00052 -0.00051 -0.00110 0.00025 0.00007 -0.00110 0.00025 0.00007 -0.00043 -0.00100 -0.00017 -0.00100 -0.00017 -0.00019 -0.00017 -0.00017 0.00023 -0.00022 0.00023 -0.00022 -0.00009 -0.00009 -0.00008 -0.00008 -0.00005 -0.00005 -0.00008 -0.00008 -0.00014 -0.00007 -0.00007 -0.00014 -0.00007 -0.00007 -0.00010 -0.00010 0.00006 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 -0.00002 -0.00013 0.00015 -0.00002 -0.00013 0.00015 0.00008 0.00038 -0.00047 0.00008 0.00039 -0.00047 -0.00015 0.00002 0.00012 -0.00015 0.00002 0.00012 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 -0.00007 -0.00007 0.00011 0.00013 -0.00005 -0.00005 0.00011 -0.00006 -0.00007 -0.00005 -0.00005 0.00013 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 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 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 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 0.00001 0.00000 0.00049 -0.00040 0.00050 -0.00040 -0.00089 0.00002 0.00013 -0.00089 0.00002 0.00013 0.00050 -0.00021 0.00008 -0.00021 0.00008 -0.00053 0.00004 0.00004 0.00034 -0.00006 0.00034 -0.00006 0.00000 0.00000 -0.00012 -0.00012 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-0.00002 -0.00002 0.00000 0.00000 0.00002 0.00030 -0.00025 0.00001 0.00029 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00012 -0.00011 0.00000 0.00012 -0.00011 0.00000 0.00002 0.00000 0.00002 0.00002 0.00013 -0.00010 0.00002 0.00013 -0.00010 0.00114 -0.00094 0.00115 -0.00094 -0.00242 0.00087 0.00051 -0.00243 0.00088 0.00052 -0.00074 -0.00204 -0.00043 -0.00204 -0.00043 -0.00018 -0.00049 -0.00049 0.00081 -0.00046 0.00081 -0.00046 -0.00019 -0.00019 -0.00016 -0.00016 -0.00006 -0.00006 -0.00016 -0.00016 -0.00034 -0.00015 -0.00015 -0.00034 -0.00015 -0.00015 -0.00031 -0.00031 0.00016 -0.00008 -0.00008 0.00016 -0.00008 -0.00008 0.00006 -0.00047 0.00041 0.00006 -0.00047 0.00041 0.00015 0.00176 -0.00191 0.00015 0.00176 -0.00191 -0.00033 -0.00012 0.00045 -0.00033 -0.00012 0.00045 -0.00011 -0.00022 0.00033 -0.00011 -0.00023 0.00033 0.00004 0.00040 -0.00045 0.00005 0.00040 -0.00045 -0.00019 -0.00019 0.00028 0.00116 -0.00052 -0.00053 0.00028 -0.00018 -0.00019 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0.00045 0.00011 -0.00019 0.00048 0.00014 -0.00005 -0.00002 -0.00008 -0.00005 0.00010 -0.00023 0.00044 0.00013 -0.00019 0.00048 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 0.00023 -0.00020 0.00002 0.00024 -0.00020 0.00007 0.00003 0.00004 0.00000 0.00009 0.00031 -0.00013 0.00012 0.00034 -0.00010 2.60430 2.54527 2.60430 2.54527 2.72743 2.72513 2.72913 2.72743 2.72513 2.72913 2.77336 2.66951 2.86858 2.66951 2.86858 2.61259 2.06881 2.06881 2.70553 2.86781 2.70553 2.86781 2.07621 2.07621 2.09112 2.09110 2.07925 2.07925 2.09111 2.09110 2.08559 2.09061 2.09062 2.08559 2.09062 2.09061 2.04799 2.04800 2.07993 2.07334 2.12992 2.07993 2.07334 2.12992 2.12857 2.06662 2.08799 2.12857 2.06663 2.08799 2.06318 2.09612 2.12388 2.06318 2.09612 2.12388 2.12186 2.07987 2.08146 2.12186 2.07987 2.08146 2.05500 2.15289 2.07529 2.05501 2.15289 2.07529 2.19169 2.01748 2.07402 2.19169 2.01748 2.07402 1.94287 1.94290 1.95080 1.86772 1.87783 1.87784 1.95080 1.94287 1.94290 1.87783 1.87785 1.86772 1.92903 1.95342 1.95341 1.87645 1.87644 1.87130 1.92903 1.95341 1.95343 1.87645 1.87645 1.87130 -0.00001 3.14157 0.00003 3.14159 0.00001 -3.14159 0.00001 -3.14158 -0.00003 3.14158 3.14155 -0.00003 0.00004 -3.14159 -3.14154 0.00001 0.00000 -3.14157 3.14158 0.00001 -0.00003 3.14157 3.14155 -0.00004 0.00003 3.14157 -3.14154 0.00000 0.00002 -3.14156 3.14159 0.00002 0.00006 -3.14153 -3.14154 0.00005 -0.00002 3.14158 -3.14157 0.00002 -1.04166 1.04060 3.14108 2.09990 -2.10104 -0.00055 -0.00002 3.14158 -3.14156 0.00004 3.14116 -1.04158 1.04067 -0.00049 2.09995 -2.10097 0.00000 3.14158 3.14157 -0.00004 -0.00001 -3.14158 3.14158 0.00001 -3.14154 -1.05056 1.05068 0.00006 2.09104 -2.09090 0.00000 3.14158 3.14159 -0.00001 3.14141 -1.05080 1.05044 -0.00018 2.09079 -2.09115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001100 0.000203 0.004763 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052802e-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 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 13 6 14 5 7 9 6 8 10 6 11 15 12 16 10 19 20 13 17 14 18 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3773 1.3476 1.3773 1.3476 1.445 1.4416 1.4439 1.445 1.4416 1.4439 1.4677 1.4138 1.5182 1.4138 1.5182 1.3829 1.095 1.095 1.4311 1.5179 1.4311 1.5179 1.0988 1.0988 1.1067 1.1067 1.1005 1.1005 1.1067 1.1067 1.1039 1.1064 1.1064 1.1039 1.1064 1.1064 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 5 5 7 6 6 8 1 1 3 2 2 4 3 3 11 4 4 12 3 3 10 4 4 9 7 7 13 8 8 14 1 1 11 2 2 12 7 7 7 23 23 24 8 8 8 26 26 27 11 11 11 29 29 30 12 12 12 32 32 33 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 7 9 9 8 10 10 3 6 6 4 5 5 11 15 15 12 16 16 10 19 19 9 20 20 13 17 17 14 18 18 11 21 21 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.3748 117.3751 119.1452 118.8008 122.054 119.1452 118.8008 122.0541 121.948 118.4435 119.6085 121.9479 118.444 119.6081 118.2184 120.025 121.7566 118.2185 120.0248 121.7567 121.5909 119.2195 119.1896 121.591 119.2195 119.1895 117.7455 123.327 118.9275 117.7454 123.3272 118.9274 125.568 115.5303 118.9017 125.5679 115.5303 118.9018 111.3409 111.3431 111.7286 106.958 107.6183 107.619 111.7285 111.3402 111.3439 107.6184 107.619 106.9579 110.4886 111.9355 111.9353 107.516 107.5155 107.2229 110.4887 111.9356 111.9353 107.5155 107.5158 107.2229 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 13 13 5 5 14 14 6 6 7 7 9 9 5 5 9 9 5 5 7 7 8 8 10 10 6 6 10 10 6 6 8 8 1 1 3 3 3 3 15 15 3 3 3 11 11 11 4 4 16 16 4 4 4 12 12 12 3 3 19 19 7 7 17 17 7 7 7 13 13 13 8 8 18 18 8 8 8 14 14 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 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 13 13 6 6 14 14 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 15 15 15 15 15 15 12 12 12 12 16 16 16 16 16 16 10 10 10 10 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 3 6 11 21 4 5 12 22 1 6 1 6 11 15 11 15 10 19 10 19 2 5 2 5 12 16 12 16 9 20 9 20 2 4 2 4 13 17 13 17 23 24 25 23 24 25 14 18 14 18 26 27 28 26 27 28 4 20 4 20 1 21 1 21 29 30 31 29 30 31 2 22 2 22 32 33 34 32 33 -0.0019 179.9991 0.001 180.0031 0.0009 -179.9996 0.0025 -179.9993 0.0003 179.9992 179.9991 -0.0019 0.0023 -180.0019 -179.9965 -0.0007 0.0006 -179.9979 179.9994 0.0009 -0.0028 179.9977 179.9964 -0.0031 0.0013 179.9965 -179.9978 -0.0027 0.0018 -179.9977 180.0009 0.0014 0.0027 -179.9978 -179.9963 0.0032 -0.0032 179.997 -179.9989 0.0013 -59.6698 59.5963 179.9645 120.3258 -120.408 -0.0399 0.0017 180.0 -179.9933 0.005 179.9693 -59.6654 59.6007 -0.0358 120.3295 -120.4044 -0.0005 179.999 179.998 -0.0025 0.0016 -180.0006 180.0015 -0.0008 -179.9977 -60.2058 60.2112 0.0025 119.7943 -119.7886 -0.0039 179.998 179.9977 -0.0004 179.9845 -60.2241 60.1929 -0.0172 119.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.735100 0.000000 2.400727 3.657783 0.000000 3.657924 2.400828 2.784600 0.000000 1.349139 2.372971 1.413154 2.424317 0.000000 2.373058 1.349090 2.424266 1.413241 1.393400 0.000000 2.774607 4.793831 1.401651 4.186151 2.420892 3.694114 0.000000 4.793831 2.774607 4.186051 1.401553 3.694020 2.420806 5.587500 0.000000 3.673935 4.158389 1.398057 2.411986 2.441102 2.809303 2.434596 3.698486 0.000000 4.158439 3.673916 2.412036 1.397970 2.809303 2.441102 3.698580 2.434510 1.387400 0.000000 2.411820 4.982469 2.417432 5.019625 2.778201 4.171601 1.385823 6.383726 3.698832 4.829442 0.000000 4.982543 2.411859 5.019625 2.417534 4.171601 2.778201 6.383843 1.385959 4.829492 3.698898 6.949800 0.000000 1.352749 4.087749 2.725821 4.751833 2.327654 3.605361 2.361047 5.997685 4.123782 4.955157 1.378035 6.301464 0.000000 4.087748 1.352746 4.751796 2.726034 3.605330 2.327666 5.997763 2.361247 4.955234 4.123907 6.301420 1.378174 5.440300 0.000000 4.273975 6.158804 2.531109 5.140664 3.812611 4.955198 1.499639 6.513083 2.901326 4.288653 2.477603 7.490347 3.731639 7.282831 0.000000 6.158986 4.274046 5.140858 2.531185 4.955321 3.812698 6.513358 1.499716 4.288852 2.901525 7.490469 2.477613 7.282941 3.731807 7.189800 0.000000 3.756767 6.422968 3.801201 6.487071 4.265695 5.658924 2.520887 7.861381 4.955467 6.190669 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15971 0.83029 0.88815 0.73851 0.99844 1.12509 0.81631 -0.05969 0.18504 0.26074 1.15971 0.83029 0.88815 0.73847 0.99848 1.12509 0.81632 -0.05965 0.18498 0.26074 1.17421 0.81367 0.75527 0.40017 0.94177 0.93791 0.79425 -0.11070 -0.23098 0.20587 1.17421 0.81367 0.75527 0.40007 0.94180 0.93792 0.79427 -0.11076 -0.23106 0.20585 1.17423 0.81361 0.76598 0.34324 0.94954 0.89942 0.79653 -0.00035 0.17191 0.21436 1.17423 0.81361 0.76598 0.34326 0.94953 0.89941 0.79653 -0.00031 0.17197 0.21436 1.17432 0.81373 0.75428 0.38665 0.93201 0.92308 0.75772 -0.14235 -0.02063 0.20751 1.17432 0.81373 0.75428 0.38675 0.93202 0.92303 0.75771 -0.14243 -0.02062 0.20753 1.17431 0.81388 0.74706 0.58844 0.94231 0.94274 0.75958 0.11119 0.13287 0.25294 1.17431 0.81388 0.74706 0.58841 0.94233 0.94276 0.75959 0.11129 0.13283 0.25293 1.17429 0.81381 0.75559 0.36859 0.91809 0.94268 0.77290 -0.11443 -0.18310 0.21337 1.17429 0.81381 0.75559 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-5036.9366 -1327.1846 -139.9854 0.0090 -0.0525 -0.0217 -0.0017 0.0084 -0.0029 -1056.1470 -955.8406 -254.6323 0.0272 -0.0189 -0.0051 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779704 0.000000 2.468051 3.760352 0.000000 3.760356 2.468047 2.895630 0.000000 1.377271 2.444733 1.445044 2.517570 0.000000 2.444733 1.377264 2.517571 1.445049 1.467729 0.000000 2.877346 4.933791 1.441604 4.337203 2.489076 3.831076 0.000000 4.933791 2.877340 4.337199 1.441601 3.831072 2.489076 5.778741 0.000000 3.762643 4.242818 1.443853 2.467607 2.486605 2.865825 2.524337 3.789946 0.000000 4.242822 3.762639 2.467607 1.443853 2.865821 2.486609 3.789949 2.524334 1.382902 0.000000 2.471366 5.082445 2.450427 5.152744 2.813932 4.281658 1.413832 6.557623 3.791073 4.917796 0.000000 5.082445 2.471363 5.152742 2.450426 4.281658 2.813932 6.557625 1.413834 4.917796 3.791073 7.095578 0.000000 1.347606 4.127152 2.761715 4.845519 2.328035 3.668071 2.435338 6.129133 4.203528 5.023970 1.431098 6.394717 0.000000 4.127153 1.347607 4.845517 2.761714 3.668073 2.328034 6.129136 2.435336 5.023969 4.203527 6.394718 1.431095 5.474448 0.000000 4.395388 6.297997 2.563848 5.269458 3.883004 5.081381 1.518170 6.678392 2.968928 4.351591 2.561866 7.648367 3.850943 7.409363 0.000000 6.297997 4.395383 5.269452 2.563844 5.081376 3.883005 6.678390 1.518171 4.351586 2.968922 7.648363 2.561869 7.409359 3.850942 7.319252 0.000000 3.817908 6.534411 3.876270 6.657358 4.327343 5.794379 2.580871 8.069950 5.103025 6.327053 1.517855 8.607523 2.540339 7.863716 3.046883 9.128633 0.000000 6.534410 3.817904 6.657356 3.876270 5.794379 4.327342 8.069952 2.580874 6.327054 5.103026 8.607522 1.517854 7.863713 2.540334 9.128638 3.046891 10.116945 0.000000 4.656112 5.337819 2.197118 3.453177 3.477125 3.960781 2.756353 4.664868 1.095005 2.142076 4.157680 5.888749 4.868716 6.092791 2.591483 4.965382 5.255775 7.240134 0.000000 5.337824 4.656108 3.453177 2.197118 3.960778 3.477130 4.664871 2.756352 2.142076 1.095006 5.888749 4.157681 6.092792 4.868715 4.965388 2.591477 7.240133 5.255778 2.450972 0.000000 2.073578 4.717222 3.860318 5.796827 3.305831 4.517486 3.429947 7.006137 5.301469 6.085796 2.185256 7.113468 1.098785 6.046778 4.740911 8.351461 2.721140 8.529001 5.957623 7.163982 0.000000 4.717220 2.073580 5.796826 3.860319 4.517489 3.305829 7.006139 3.429949 6.085796 5.301470 7.113468 2.185257 6.046776 1.098787 8.351464 4.740915 8.529003 2.721137 7.163982 5.957625 6.458401 0.000000 4.902682 6.559264 2.881430 5.299244 4.241924 5.293365 2.180039 6.650243 2.944666 4.256446 3.295709 7.702603 4.491547 7.587421 1.106721 7.156883 3.807883 9.143672 2.380055 4.733576 5.409398 8.566094 0.000000 4.902729 6.558871 2.880965 5.298482 4.241645 5.292871 2.180059 6.649440 2.943705 4.255477 3.296192 7.701923 4.491894 7.586908 1.106712 7.155907 3.808739 9.142958 2.378840 4.732464 5.409910 8.565645 1.778801 0.000000 4.919984 7.113240 3.487269 6.297116 4.668767 5.977691 2.180113 7.721352 4.057065 5.439648 2.675747 8.633004 4.098062 8.292851 1.100469 8.408555 2.558207 10.129166 3.676924 6.065524 4.800115 9.184800 1.781327 1.781327 0.000000 7.113238 4.919980 6.297110 3.487263 5.977686 4.668766 7.721349 2.180112 5.439641 4.057058 8.632999 2.675748 8.292847 4.098060 8.408554 1.100468 10.129161 2.558216 6.065517 3.676917 9.184797 4.800119 8.247778 8.246943 9.494517 0.000000 6.559216 4.902639 5.299189 2.881384 5.293314 4.241886 6.650196 2.180030 4.256386 2.944605 7.702559 3.295725 7.587371 4.491525 7.156834 1.106720 9.143636 3.807945 4.733518 2.379995 8.566046 5.409389 7.058712 6.829771 8.247724 1.781326 0.000000 6.558919 4.902762 5.298525 2.881003 5.292910 4.241686 6.649481 2.180070 4.255524 2.943754 7.701957 3.296184 7.586952 4.491915 7.155955 1.106712 9.142983 3.808693 4.732509 2.378887 8.565686 5.409927 6.829867 7.056607 8.246998 1.781326 1.778798 0.000000 3.952810 6.732509 4.615724 7.228111 4.767672 6.197888 3.477953 8.593237 5.947616 7.081727 2.166932 8.972958 2.605657 8.079949 4.131844 9.761174 1.103947 10.455681 6.220324 8.054924 2.316243 8.624090 4.871465 4.872361 3.654773 10.714901 9.834626 9.834048 0.000000 4.491129 7.131228 4.273082 7.086808 4.877722 6.324071 2.928640 8.506819 5.368604 6.639817 2.186929 9.116354 3.283561 8.438733 3.044096 9.490033 1.106389 10.625491 5.386863 7.488231 3.492567 9.137294 3.542857 3.965751 2.383871 10.511267 9.545850 9.377707 1.782696 0.000000 4.491112 7.131222 4.273128 7.086875 4.877745 6.324100 2.928672 8.506893 5.368685 6.639901 2.186929 9.116404 3.283528 8.438739 3.044181 9.490116 1.106393 10.625547 5.386967 7.488325 3.492519 9.137277 3.965152 3.544088 2.383461 10.511446 9.378439 9.545180 1.782693 1.781317 0.000000 6.732506 3.952807 7.228110 4.615724 6.197888 4.767671 8.593239 3.477957 7.081727 5.947617 8.972957 2.166933 8.079946 2.605654 9.761178 4.131853 10.455681 1.103947 8.054925 6.220327 8.624088 2.316241 9.834631 9.834053 10.714905 3.654782 4.871579 4.872264 10.685298 11.005840 11.005922 0.000000 7.131191 4.491045 7.086875 4.273169 6.324085 4.877730 8.506888 2.928762 6.639937 5.368742 9.116384 2.186932 8.438710 3.283440 9.490137 3.044321 10.625528 1.106393 7.488376 5.387048 9.137246 3.492373 9.546016 9.377786 10.511357 2.384100 3.543138 3.965945 11.005876 11.181460 11.038702 1.782694 0.000000 7.131259 4.491190 7.086808 4.273042 6.324087 4.877739 8.506832 2.928559 6.639786 5.368551 9.116375 2.186926 8.438759 3.283640 9.490025 3.043975 10.625513 1.106390 7.488185 5.386789 9.137323 3.492708 9.378375 9.545030 10.511370 2.383254 3.964977 3.543828 11.005888 11.038629 11.181476 1.782695 1.781318 0.000000 1.0649874 0.2465474 0.2012187 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= 205 205 206 206 206 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8823 LenP2D= 29055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -727.522292204681 -727.635022864934 -0.112730660253 -727.803874909399 -0.168852044464 -727.806769965653 -0.002895056254 -727.813270528976 -0.006500563323 -727.813571416417 -0.000300887441 -727.813633025704 -0.000061609287 -727.813637382122 -0.000004356418 -727.813329468482 0.000307913640 -727.813329833595 -0.000000365113 -727.813329754415 0.000000079181 -727.813330127776 -0.000000373361 -727.813330128687 -0.000000000911 -727.813330129660 -0.000000000973 -727.813330129724 -0.000000000065 -727.813330129738 -0.000000000013 -727.813330130 16 7.256666168112e+02 -4.170199653468e+03 1.477399694865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83000303e-05 -1.84263254e+00 4.03052072e-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 30 31 32 33 34 7 7 6 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 1 1 1 1 1 1 0.009989444 0.027477255 0.000008705 -0.010006084 0.027504984 -0.000004747 0.011381041 -0.000456148 0.000005064 -0.011332504 -0.000325709 0.000010124 0.034411049 0.003299939 -0.000036465 -0.034403337 0.003245313 0.000019191 0.026832573 -0.013038468 0.000020452 -0.027017129 -0.012964110 -0.000105618 -0.028829633 -0.025721679 0.000005479 0.028860830 -0.025786814 -0.000007390 0.016472155 -0.007242856 0.000024239 -0.016324708 -0.007242626 0.000086802 -0.032794764 0.027505457 -0.000002843 0.032740447 0.027280747 -0.000002643 -0.001890851 -0.009303058 -0.000015298 0.001958967 -0.009342971 -0.000036263 0.008293353 0.007324111 0.000100554 -0.008267017 0.007385786 -0.000029474 0.006009762 -0.002499154 0.000000011 -0.006008805 -0.002502624 0.000001480 0.005682024 0.006431701 -0.000007781 -0.005718129 0.006514494 -0.000003076 -0.002552056 -0.007649972 0.003194572 -0.002580515 -0.007687872 -0.003205352 0.003759518 0.005686484 0.000012423 -0.003750540 0.005699282 0.000005864 0.002545589 -0.007605030 -0.003139977 0.002567085 -0.007690821 0.003215859 0.000337290 0.005664330 -0.000001343 0.005554224 -0.004869092 0.002854236 0.005620156 -0.004929419 -0.002965629 -0.000347797 0.005666382 -0.000000321 -0.005606226 -0.004910810 -0.002927526 -0.005585411 -0.004917032 0.002926691 0.034411049 0.012046878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -727.839505879701 -727.839573372871 -0.000067493170 -727.839559964429 0.000013408442 -727.839575926100 -0.000015961671 -727.839402483839 0.000173442261 -727.839402655591 -0.000000171752 -727.839402762406 -0.000000106815 -727.839403001458 -0.000000239052 -727.839403020289 -0.000000018831 -727.839403021137 -0.000000000848 -727.839403021305 -0.000000000167 -727.839403021288 0.000000000017 -727.839403021 12 7.241210471969e+02 -4.115967405846e+03 1.451201901404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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1.395287 1.462942 1.496906 1.541583 22.291062 22.490177 22.514098 22.592854 22.599350 22.608539 22.618091 22.622758 22.632099 22.639652 22.681357 22.685164 22.744732 22.781925 22.785041 22.824894 31.558603 31.579430 22.044972 22.045531 15.953630 15.952124 15.954246 15.955357 15.953539 15.954333 15.951686 15.953675 15.954293 15.955098 15.953068 15.953793 15.955208 15.955572 15.955761 15.955969 1.782937 1.836786 1.602427 1.624522 1.522451 1.540827 1.590766 1.557628 1.525283 1.432609 1.566339 1.533254 1.510810 1.589575 1.607122 1.601274 1.193752 1.253315 1.328572 1.439554 1.226746 0.893410 0.896874 1.348160 0.961932 0.967802 1.407662 1.166320 1.363777 1.036007 1.230874 1.271524 1.241061 1.344627 1.414933 1.161829 1.490018 1.579599 1.144690 1.286922 1.176282 1.320924 1.289603 1.863123 1.978163 1.446379 1.611716 1.535180 1.627445 1.673996 1.104704 1.774520 1.181459 1.115205 1.095635 1.025270 1.083390 1.036820 1.009737 0.979309 1.462417 1.226846 1.072671 0.928088 1.342198 1.126681 1.461464 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57.407596 57.409642 57.405260 57.412300 57.400651 57.397375 57.390209 57.393979 57.400428 57.397531 57.398215 57.398311 57.389868 57.387950 80.068977 80.067579 7.241210471969D+02 PT1162S Tue Jun 6 18:44:16 2017 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 30 31 32 33 34 N N C 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 H H H H H H 0.057419 0.057438 0.318552 0.318748 -0.128475 -0.128578 0.213675 0.213669 -0.465315 -0.465379 0.338210 0.338025 -0.588753 -0.588690 -0.858264 -0.858242 -0.857490 -0.857512 0.249961 0.249966 0.263069 0.263139 0.240083 0.240044 0.266886 0.266899 0.240057 0.240020 0.237870 0.236235 0.236299 0.237864 0.236262 0.236309 0.00000 -9.92721 -9.92504 -9.92504 -9.91966 -9.91964 -9.91911 -9.91910 -9.91190 -9.91150 -9.90130 -9.90129 -9.89851 -9.89851 -0.86662 -0.84746 -0.77139 -0.75146 -0.74575 -0.70095 -0.67818 -0.66203 -0.64712 -0.62981 -0.61258 -0.58008 -0.55646 -0.55113 -0.50880 -0.48110 -0.47496 -0.45078 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15978 0.83023 0.89259 0.75469 0.99669 1.10368 0.81611 -0.05681 0.17758 0.26627 1.15978 0.83023 0.89258 0.75468 0.99669 1.10368 0.81611 -0.05681 0.17757 0.26627 1.17432 0.81376 0.74963 0.48017 0.91986 0.91459 0.78069 -0.12015 -0.24577 0.21834 1.17432 0.81376 0.74963 0.48018 0.91986 0.91459 0.78069 -0.12015 -0.24577 0.21834 1.17436 0.81371 0.75889 0.44308 0.91851 0.87922 0.78110 0.00267 0.16335 0.22283 1.17436 0.81371 0.75889 0.44308 0.91851 0.87922 0.78110 0.00267 0.16336 0.22283 1.17440 0.81382 0.75239 0.43168 0.91104 0.90999 0.74979 -0.13251 -0.04200 0.21414 1.17440 0.81382 0.75239 0.43168 0.91104 0.90999 0.74979 -0.13251 -0.04200 0.21414 1.17435 0.81392 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0.51055 0.25559 0.50799 0.25788 0.50799 0.25789 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 30 31 32 33 34 N N C 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 H H H H H H 0.059202 0.059206 0.314547 0.314542 -0.157716 -0.157717 0.217270 0.217267 -0.435913 -0.435913 0.317376 0.317380 -0.551896 -0.551898 -0.843156 -0.843157 -0.843612 -0.843612 0.239595 0.239595 0.247213 0.247212 0.240178 0.240151 0.254645 0.254644 0.240179 0.240151 0.233863 0.234130 0.234125 0.233863 0.234135 0.234119 0.00000 -6.91979210e-06 -1.83128082e+00 -1.06307026e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -4.6547 -0.0003 4.6547 -74.4775 -105.3322 -109.4940 -0.0002 0.0022 0.0001 21.9571 -8.8976 -13.0594 -0.0002 0.0022 0.0001 0.0013 -14.4817 -0.0362 0.0003 11.7974 -0.0067 0.0005 3.4855 -0.0122 -0.0012 -5189.3672 -1392.2619 -143.3236 0.0098 -0.0605 0.0110 -0.0477 -0.0562 -0.0553 -1094.6281 -1006.3996 -268.8919 -0.0062 -0.0149 0.0041 0 -727.839403 7.223E-9 3.854E-4 16.3245441,-6.6151668,-9.7093773,-0.0001328,0.0016013,0.0000943 C01 [X(C16H16N2)] -0.0000069 -1.8312808 -0.0001063 @ 0.000684946 0.000480914 0.000001307 -0.000686267 0.000485541 -0.000001823 -0.000745516 0.001256540 0.000001314 0.000748366 0.001258833 -0.000000969 -0.000139657 -0.001490844 -0.000004108 0.000139845 -0.001498415 0.000001087 0.000341426 0.000496336 0.000002450 -0.000343566 0.000495662 -0.000001857 -0.000118822 -0.000271443 0.000000178 0.000118684 -0.000272109 0.000000626 0.000082294 -0.001125325 -0.000002230 -0.000082634 -0.001126437 -0.000002157 -0.000699028 0.000287798 0.000003192 0.000700098 0.000289913 0.000005048 0.000100585 0.000150046 0.000000794 -0.000100651 0.000150971 -0.000000088 -0.000125916 0.000056184 -0.000001389 0.000125162 0.000055440 -0.000000398 -0.000039593 0.000167811 -0.000000475 0.000039766 0.000168152 0.000000225 0.000026497 -0.000110573 -0.000001682 -0.000025963 -0.000111879 -0.000000062 0.000070156 0.000129987 0.000005643 0.000071645 0.000130569 -0.000007262 -0.000036321 -0.000088061 0.000000333 0.000035633 -0.000088050 -0.000000804 -0.000070716 0.000129572 -0.000006019 -0.000070910 0.000130911 0.000007825 0.000013480 -0.000145250 0.000000014 -0.000051209 0.000037762 -0.000037612 -0.000051435 0.000038492 0.000038317 -0.000013252 -0.000145286 -0.000000383 0.000051919 0.000037185 0.000038707 0.000050956 0.000039053 -0.000037742 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000074265 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12712.inp" -scrdir="/scratch/" chk=000074265-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074265 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 14 14 12 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 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 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| 0.001498 0.000385 0.004802 0.001665 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.299715e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.8050339452 212 496 212 63 63 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 34 34 34 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779703 0.000000 2.468050 3.760351 0.000000 3.760356 2.468047 2.895630 0.000000 1.377271 2.444733 1.445044 2.517571 0.000000 2.444732 1.377264 2.517570 1.445049 1.467729 0.000000 2.877345 4.933790 1.441605 4.337204 2.489076 3.831075 0.000000 4.933790 2.877340 4.337199 1.441600 3.831072 2.489076 5.778741 0.000000 3.762644 4.242819 1.443853 2.467608 2.486606 2.865825 2.524337 3.789946 0.000000 4.242822 3.762639 2.467607 1.443853 2.865822 2.486610 3.789949 2.524334 1.382902 0.000000 2.471366 5.082444 2.450427 5.152744 2.813931 4.281658 1.413832 6.557622 3.791073 4.917797 0.000000 5.082445 2.471363 5.152742 2.450426 4.281659 2.813932 6.557625 1.413834 4.917797 3.791073 7.095578 0.000000 1.347607 4.127152 2.761715 4.845519 2.328035 3.668070 2.435338 6.129132 4.203529 5.023970 1.431098 6.394717 0.000000 4.127152 1.347607 4.845516 2.761713 3.668073 2.328034 6.129135 2.435335 5.023969 4.203527 6.394718 1.431095 5.474448 0.000000 4.395388 6.297997 2.563849 5.269458 3.883005 5.081381 1.518171 6.678392 2.968928 4.351592 2.561866 7.648368 3.850943 7.409362 0.000000 6.297996 4.395383 5.269451 2.563843 5.081376 3.883006 6.678390 1.518172 4.351585 2.968922 7.648363 2.561870 7.409359 3.850943 7.319252 0.000000 3.817909 6.534411 3.876271 6.657358 4.327343 5.794379 2.580870 8.069950 5.103025 6.327054 1.517855 8.607524 2.540339 7.863716 3.046882 9.128633 0.000000 6.534409 3.817905 6.657356 3.876270 5.794379 4.327343 8.069952 2.580874 6.327054 5.103026 8.607523 1.517854 7.863713 2.540334 9.128638 3.046892 10.116945 0.000000 4.656112 5.337819 2.197118 3.453178 3.477125 3.960781 2.756353 4.664869 1.095005 2.142076 4.157680 5.888750 4.868716 6.092791 2.591483 4.965382 5.255775 7.240134 0.000000 5.337823 4.656108 3.453177 2.197118 3.960779 3.477130 4.664871 2.756352 2.142076 1.095006 5.888750 4.157681 6.092792 4.868715 4.965388 2.591476 7.240133 5.255778 2.450972 0.000000 2.073579 4.717222 3.860319 5.796828 3.305831 4.517486 3.429947 7.006137 5.301470 6.085796 2.185256 7.113469 1.098786 6.046778 4.740911 8.351461 2.721140 8.529002 5.957624 7.163983 0.000000 4.717220 2.073581 5.796826 3.860319 4.517489 3.305829 7.006139 3.429948 6.085796 5.301470 7.113468 2.185257 6.046776 1.098788 8.351464 4.740916 8.529003 2.721137 7.163983 5.957625 6.458401 0.000000 4.902682 6.559265 2.881431 5.299244 4.241925 5.293365 2.180040 6.650244 2.944666 4.256447 3.295710 7.702604 4.491547 7.587422 1.106722 7.156884 3.807883 9.143673 2.380055 4.733577 5.409399 8.566094 0.000000 4.902729 6.558871 2.880966 5.298483 4.241645 5.292870 2.180060 6.649440 2.943705 4.255477 3.296192 7.701923 4.491894 7.586908 1.106712 7.155906 3.808739 9.142959 2.378840 4.732464 5.409910 8.565645 1.778800 0.000000 4.919984 7.113239 3.487270 6.297117 4.668767 5.977691 2.180113 7.721352 4.057066 5.439649 2.675746 8.633004 4.098062 8.292851 1.100469 8.408555 2.558206 10.129166 3.676924 6.065524 4.800115 9.184800 1.781327 1.781328 0.000000 7.113238 4.919980 6.297110 3.487263 5.977686 4.668767 7.721349 2.180112 5.439642 4.057059 8.632999 2.675748 8.292847 4.098060 8.408555 1.100468 10.129161 2.558216 6.065517 3.676917 9.184797 4.800118 8.247779 8.246943 9.494518 0.000000 6.559215 4.902640 5.299188 2.881384 5.293314 4.241886 6.650196 2.180030 4.256386 2.944605 7.702559 3.295725 7.587370 4.491525 7.156834 1.106720 9.143636 3.807946 4.733518 2.379995 8.566046 5.409389 7.058712 6.829771 8.247724 1.781327 0.000000 6.558919 4.902762 5.298524 2.881002 5.292911 4.241686 6.649481 2.180071 4.255524 2.943754 7.701957 3.296184 7.586952 4.491915 7.155955 1.106712 9.142983 3.808694 4.732509 2.378886 8.565686 5.409927 6.829867 7.056606 8.246998 1.781327 1.778798 0.000000 3.952811 6.732509 4.615725 7.228112 4.767672 6.197888 3.477953 8.593237 5.947616 7.081727 2.166933 8.972958 2.605658 8.079949 4.131844 9.761174 1.103947 10.455681 6.220324 8.054925 2.316243 8.624090 4.871465 4.872361 3.654772 10.714901 9.834626 9.834048 0.000000 4.491129 7.131227 4.273082 7.086808 4.877721 6.324070 2.928640 8.506818 5.368604 6.639817 2.186928 9.116354 3.283561 8.438732 3.044095 9.490033 1.106388 10.625491 5.386862 7.488231 3.492566 9.137293 3.542858 3.965751 2.383870 10.511267 9.545849 9.377706 1.782695 0.000000 4.491112 7.131222 4.273128 7.086875 4.877745 6.324100 2.928672 8.506893 5.368685 6.639901 2.186929 9.116403 3.283527 8.438738 3.044181 9.490116 1.106393 10.625547 5.386967 7.488325 3.492519 9.137276 3.965153 3.544088 2.383461 10.511446 9.378439 9.545180 1.782693 1.781317 0.000000 6.732506 3.952808 7.228109 4.615724 6.197888 4.767671 8.593239 3.477957 7.081727 5.947617 8.972956 2.166933 8.079946 2.605654 9.761178 4.131853 10.455681 1.103946 8.054925 6.220327 8.624088 2.316241 9.834631 9.834053 10.714905 3.654782 4.871579 4.872265 10.685298 11.005839 11.005922 0.000000 7.131191 4.491045 7.086875 4.273169 6.324086 4.877731 8.506888 2.928762 6.639937 5.368742 9.116384 2.186932 8.438710 3.283441 9.490138 3.044323 10.625528 1.106394 7.488377 5.387049 9.137246 3.492373 9.546017 9.377787 10.511358 2.384100 3.543139 3.965946 11.005877 11.181460 11.038702 1.782694 0.000000 7.131259 4.491190 7.086807 4.273042 6.324087 4.877739 8.506832 2.928560 6.639786 5.368552 9.116375 2.186926 8.438759 3.283640 9.490026 3.043976 10.625513 1.106390 7.488185 5.386789 9.137324 3.492709 9.378375 9.545030 10.511371 2.383253 3.964977 3.543829 11.005888 11.038629 11.181476 1.782695 1.781318 0.000000 C16H16N2 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 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:17,18,15,16,9,10,13,14,11,12,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2/rA:34N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4s5;s3;s4;s3;s4s9;s7;s8;s1s11;s2s12;s7;s8;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0649873 0.2465474 0.2012187 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= 9870 NPrTT= 50512 LenC2= 8823 LenP2D= 29055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -727.574483833314 -727.671150406203 -0.096666572889 -727.824838230516 -0.153687824313 -727.830003082751 -0.005164852235 -727.839255524811 -0.009252442060 -727.839523148306 -0.000267623494 -727.839570474082 -0.000047325777 -727.839575454946 -0.000004980864 -727.839402439609 0.000173015337 -727.839402284290 0.000000155319 -727.839402778917 -0.000000494627 -727.839402998426 -0.000000219510 -727.839403020736 -0.000000022310 -727.839403021799 -0.000000001063 -727.839403021977 -0.000000000178 -727.839403021947 0.000000000030 -727.839403022 16 7.241210456245e+02 -4.115967359507e+03 1.451201876916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 8.51D+02 2.01D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.81D+02 2.52D+00. 102 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.02D+00 1.19D-01. 102 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 5.27D-04 2.42D-03. 69 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 8.97D-08 2.72D-05. 14 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 7.70D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 2.95D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.193 0.000 195.979 -0.008 0.008 90.754 596.315 0.001 439.302 -0.013 0.022 148.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2360.800S Tue Jun 6 18:54:21 2017 -13.98369 -13.98368 -9.93615 -9.93598 -9.92722 -9.92721 -9.92504 -9.92504 -9.91966 -9.91964 -9.91911 -9.91910 -9.91190 -9.91150 -9.90130 -9.90129 -9.89851 -9.89851 -0.86662 -0.84746 -0.77139 -0.75146 -0.74575 -0.70095 -0.67818 -0.66203 -0.64712 -0.62981 -0.61258 -0.58008 -0.55646 -0.55113 -0.50880 -0.48110 -0.47496 -0.45078 -0.43356 -0.42451 -0.40793 -0.39718 -0.39231 -0.38210 -0.36762 -0.36717 -0.36706 -0.36484 -0.36139 -0.35833 -0.35098 -0.34364 -0.34189 -0.33405 -0.33360 -0.32049 -0.31069 -0.30151 -0.29328 -0.24768 -0.24663 -0.20797 -0.20190 -0.19486 -0.17730 -0.08175 -0.07045 -0.03422 -0.00875 0.02380 0.07345 0.07697 0.07781 0.09562 0.10461 0.11138 0.11338 0.11991 0.12744 0.13360 0.13588 0.15021 0.15191 0.15385 0.15657 0.16061 0.16291 0.16825 0.17428 0.18115 0.18488 0.18683 0.18841 0.20282 0.20636 0.22968 0.23234 0.23372 0.23448 0.25490 0.25812 0.27085 0.27810 0.27827 0.28393 0.28478 0.28720 0.29953 0.29975 0.30948 0.31158 0.31695 0.32660 0.34082 0.34335 0.34502 0.35070 0.35561 0.37079 0.37613 0.37860 0.38906 0.38945 0.39085 0.39684 0.40021 0.40905 0.41978 0.43300 0.43304 0.44342 0.44698 0.45517 0.46870 0.47675 0.48587 0.49159 0.49639 0.50729 0.52716 0.54296 0.55131 0.57370 0.58394 0.59074 0.60585 0.61083 0.63613 0.65994 0.66076 0.67207 0.67317 0.69535 0.75250 0.75798 0.77489 0.80805 0.82688 0.83495 0.84279 0.85296 0.88158 0.90389 0.90504 0.92045 0.95031 0.96477 0.97967 0.99786 1.02265 1.03457 1.03841 1.04270 1.08904 1.09307 1.10642 1.10995 1.11964 1.12086 1.12873 1.13499 1.14557 1.15912 1.17957 1.21289 1.24396 1.26089 1.26577 1.31769 1.32752 1.37894 1.38384 1.39529 1.46294 1.49691 1.54158 22.29106 22.49018 22.51410 22.59285 22.59935 22.60854 22.61809 22.62276 22.63210 22.63965 22.68136 22.68516 22.74473 22.78193 22.78504 22.82489 31.55860 31.57943 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 30 31 32 33 34 N N C 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 H H H H H H 0.059202 0.059206 0.314546 0.314542 -0.157715 -0.157717 0.217269 0.217266 -0.435913 -0.435913 0.317376 0.317380 -0.551896 -0.551898 -0.843156 -0.843156 -0.843612 -0.843612 0.239595 0.239595 0.247213 0.247212 0.240178 0.240151 0.254645 0.254644 0.240179 0.240151 0.233863 0.234130 0.234125 0.233863 0.234135 0.234120 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 N N C C C C C C C C C C C C C C C C 0.059202 0.059206 0.314546 0.314542 -0.157715 -0.157717 0.217269 0.217266 -0.196318 -0.196318 0.317376 0.317380 -0.304684 -0.304686 -0.108182 -0.108182 -0.141493 -0.141494 0.00000 4.55591644e-06 1.83128080e+00 1.06239556e-04 3.25192731e+02 1.31015608e-04 1.95979356e+02 -8.06252782e-03 8.26487725e-03 9.07543708e+01 -0.0004 0.0005 0.0008 2.8985 3.3122 17.5887 53.4191 67.8152 115.6443 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4067 67.8143 115.6161 118.2614 129.7514 144.8700 161.0219 180.8946 181.9630 225.5753 254.0898 283.8548 287.7622 303.9804 327.8234 328.6251 361.1685 441.8928 450.0015 468.0018 502.7218 514.0056 520.6920 548.7034 557.6389 598.0917 618.0119 620.6515 632.3719 698.5396 748.4957 787.2861 830.7065 843.8668 846.2050 851.6723 913.8382 920.5555 941.7864 958.8541 972.8643 999.0007 1015.0301 1026.0297 1026.5203 1052.0802 1052.3586 1077.1378 1088.9243 1174.0643 1184.9804 1195.5842 1226.8626 1262.1027 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