Gaussian 09 GINC-KIMIK2030 CBGUSER 000229725 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9499.inp" -scrdir="/scratch/" chk=000229725.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229725 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 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 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 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 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 25 23 39 23 6 6 7 8 9 12 10 11 14 16 15 17 13 23 12 26 18 18 27 19 28 20 29 21 30 22 31 32 24 33 25 34 24 35 25 36 37 38 1.3796 0.9963 1.2063 1.2189 1.2189 1.4131 1.4471 1.4453 1.4945 1.416 1.4218 1.4058 1.4061 1.4062 1.4063 1.4066 1.4825 1.3873 1.0985 1.404 1.3902 1.0954 1.3962 1.0895 1.3964 1.0891 1.3961 1.0894 1.3956 1.0903 1.0939 1.3988 1.0903 1.3984 1.0902 1.3989 1.0905 1.3993 1.0904 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 23 7 7 8 3 3 4 5 5 10 5 5 14 5 5 15 7 7 13 7 7 12 6 6 11 10 10 18 8 8 19 9 9 20 8 8 21 9 9 22 12 12 13 14 14 24 15 15 25 16 16 24 17 17 25 1 1 2 19 19 21 20 20 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 8 9 9 4 12 12 10 11 11 14 16 16 15 17 17 13 23 23 12 26 26 11 18 18 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 13 32 32 24 33 33 25 34 34 24 35 35 25 36 36 2 10 10 21 37 37 22 38 38 112.2833 120.0261 121.5831 118.3491 125.0967 117.3676 117.5357 122.8662 118.6847 118.4441 119.5219 119.6196 120.8564 119.7006 119.4661 120.8208 120.3284 122.5346 117.0425 119.4921 120.3928 120.1097 118.9024 118.7556 122.3375 121.0037 119.0095 119.9853 119.0916 120.5197 120.3887 119.1029 120.7655 120.1316 119.0965 120.6122 120.2883 119.1145 120.3939 120.4846 118.2665 120.291 121.4422 120.5054 119.5619 119.932 120.507 119.4997 119.9928 120.494 119.5603 119.9452 120.507 119.5423 119.9493 119.7508 109.9285 130.2301 119.9538 120.0346 120.0116 119.9468 120.0582 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 39 39 8 8 9 9 7 7 9 9 7 7 8 8 3 3 4 4 5 5 11 11 5 5 10 10 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 7 7 23 23 7 7 13 13 7 7 26 26 6 6 11 11 10 10 27 27 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 23 23 23 23 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 2 10 10 11 10 11 14 16 14 16 15 17 15 17 11 18 11 18 13 23 13 23 12 26 12 26 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 18 27 18 27 1 2 1 2 6 18 6 18 13 32 13 32 12 32 12 32 24 33 24 33 25 34 25 34 24 35 24 35 25 36 25 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 38 2.6449 179.53 147.4876 -33.3414 -34.9015 144.2695 134.443 -46.0823 -43.2445 136.2302 -42.4301 138.8483 135.2196 -43.502 -179.241 -0.0004 0.8204 -179.939 174.9736 -8.6675 -4.1992 172.1596 -177.0169 2.1407 2.1912 -178.6512 179.6016 -0.4214 0.1335 -179.8894 -179.9611 -0.5857 -0.4935 178.8818 -178.9977 1.0502 -0.2938 179.7541 178.7374 -2.2181 0.0305 179.075 3.3576 -177.0825 -173.1961 6.3638 130.5551 -52.9876 -52.9733 123.484 179.9398 0.7278 0.7798 -178.4322 179.142 -0.6479 -1.6448 178.5653 -0.4138 179.3736 -179.9694 -0.1821 0.2829 179.967 -179.6942 -0.01 0.3922 -179.8644 -179.6554 0.088 0.4418 -179.7999 -178.9356 0.8227 0.138 179.7093 -178.9056 0.6656 -0.3348 179.6559 179.9823 -0.0271 -0.2288 179.8238 -179.9709 0.0817 -0.0338 179.9755 -179.7912 0.2181 -0.0408 179.9066 -179.6103 0.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13895 LenP2D= 44485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.68D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00440 0.00765 0.01237 0.01336 0.01629 0.01665 0.01717 0.01759 0.01850 0.01957 0.01974 0.02017 0.02024 0.02037 0.02061 0.02066 0.02079 0.02084 0.02089 0.02097 0.02103 0.02105 0.02106 0.02114 0.02114 0.02123 0.02124 0.02125 0.02127 0.02139 0.02160 0.02402 0.03518 0.05826 0.09513 0.15191 0.15721 0.15961 0.15996 0.15996 0.15997 0.15998 0.15998 0.16000 0.16000 0.16000 0.16008 0.16065 0.16176 0.20055 0.21795 0.22001 0.22006 0.22025 0.22278 0.22405 0.23342 0.23694 0.24195 0.24349 0.24942 0.24986 0.24994 0.25000 0.25089 0.25306 0.26188 0.28251 0.33306 0.33922 0.34135 0.34321 0.34756 0.34760 0.34771 0.34777 0.34782 0.34830 0.34892 0.34922 0.34978 0.34989 0.35087 0.36385 0.38494 0.39183 0.40616 0.41241 0.41611 0.41668 0.41809 0.42365 0.43658 0.44018 0.44955 0.45123 0.45251 0.45511 0.45848 0.45919 0.46019 0.46274 0.46627 0.47337 0.48567 0.48781 0.51807 0.68517 0.95862 1.00944 RFO step: Lambda=-8.38596847D-08. 1 2 0.00092896 0.00000035 0.00000021 0.00000002 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 R37 R38 R39 R40 R41 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 A63 A64 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66064 1.88002 2.36900 2.43886 2.43858 2.68345 2.72108 2.72576 2.81377 2.71771 2.68846 2.68331 2.68366 2.68066 2.67812 2.68874 2.81264 2.64910 2.06489 2.67462 2.65024 2.06481 2.66546 2.06825 2.66762 2.06972 2.66535 2.06895 2.66443 2.06653 2.06309 2.67412 2.07034 2.67283 2.07055 2.67313 2.07017 2.67440 2.07035 2.06931 2.06971 1.89121 2.08796 2.10182 2.09074 2.16637 2.05359 2.06322 2.14463 2.07064 2.06693 2.10399 2.09288 2.08631 2.09386 2.09893 2.09031 2.08799 2.12502 2.06424 2.09079 2.10564 2.08619 2.06603 2.07468 2.14206 2.12559 2.05915 2.09787 2.09339 2.08898 2.10080 2.09337 2.09250 2.09726 2.09551 2.08764 2.09989 2.09243 2.08591 2.10461 2.04990 2.09668 2.13648 2.10481 2.08347 2.09481 2.10183 2.08480 2.09639 2.10283 2.08448 2.09574 2.10435 2.08364 2.09500 2.11487 1.95238 2.21460 2.08337 2.09992 2.09990 2.08390 2.09931 2.09998 -0.00425 3.08552 2.44369 -0.74656 -0.77638 2.31655 2.41383 -0.72901 -0.64979 2.49056 -0.69821 2.45768 2.36477 -0.76252 -3.12225 -0.01075 0.02357 3.13507 3.00722 -0.25336 -0.08581 2.93680 -3.04953 0.05577 0.04560 -3.13229 3.14138 -0.00493 0.00102 3.13791 3.12846 -0.03142 -0.01437 3.10895 -3.13288 -0.00332 -0.00552 3.12403 3.11619 -0.04843 -0.01113 3.10744 0.06673 -3.11147 -2.96000 0.14499 2.82506 -0.37197 -0.43396 2.65220 3.12670 0.01643 0.02099 -3.08928 3.13589 0.01103 -0.03718 3.12115 -0.00522 3.11923 -3.10940 0.01504 0.01054 3.13714 -3.12631 0.00029 0.01583 3.13785 -3.11369 0.00832 0.01631 3.14074 -3.10688 0.01755 0.01768 3.13800 -3.10064 0.01969 -0.00870 3.13487 -3.13520 0.00837 -0.00938 3.13213 -3.13126 0.01024 -0.00477 3.13484 -3.12909 0.01053 -0.00744 3.13424 -3.12763 0.01405 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00006 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00054 -0.00065 -0.00063 0.00017 0.00009 -0.00003 -0.00011 -0.00002 0.00003 0.00007 0.00012 -0.00010 -0.00015 0.00000 -0.00005 0.00011 0.00005 0.00017 0.00011 0.00007 0.00000 0.00008 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00011 0.00005 -0.00003 -0.00009 0.00003 -0.00004 0.00010 0.00002 -0.00011 0.00002 -0.00004 0.00009 -0.00009 -0.00002 -0.00006 0.00001 0.00002 -0.00011 0.00008 -0.00005 2.66063 1.88003 2.36898 2.43888 2.43861 2.68347 2.72093 2.72586 2.81391 2.71770 2.68844 2.68335 2.68373 2.68060 2.67817 2.68867 2.81264 2.64909 2.06489 2.67454 2.65028 2.06482 2.66540 2.06824 2.66760 2.06970 2.66530 2.06894 2.66440 2.06651 2.06308 2.67409 2.07034 2.67280 2.07053 2.67309 2.07017 2.67437 2.07034 2.06929 2.06970 1.89120 2.08801 2.10149 2.09101 2.16624 2.05366 2.06328 2.14457 2.07070 2.06691 2.10412 2.09291 2.08616 2.09382 2.09893 2.09035 2.08806 2.12510 2.06407 2.09070 2.10573 2.08619 2.06596 2.07463 2.14218 2.12555 2.05915 2.09790 2.09345 2.08901 2.10071 2.09333 2.09249 2.09730 2.09559 2.08768 2.09976 2.09241 2.08593 2.10462 2.04984 2.09668 2.13653 2.10487 2.08341 2.09481 2.10183 2.08479 2.09640 2.10286 2.08443 2.09577 2.10432 2.08368 2.09499 2.11470 1.95235 2.21480 2.08329 2.09996 2.09994 2.08394 2.09931 2.09994 -0.00423 3.08558 2.44351 -0.74676 -0.77684 2.31607 2.41415 -0.72824 -0.64916 2.49163 -0.69882 2.45685 2.36387 -0.76363 -3.12229 -0.01070 0.02294 3.13453 3.00737 -0.25332 -0.08564 2.93686 -3.04971 0.05579 0.04539 -3.13229 -3.14156 -0.00474 0.00083 3.13765 3.12816 -0.03174 -0.01423 3.10906 -3.13304 -0.00350 -0.00546 3.12408 3.11626 -0.04822 -0.01128 3.10743 0.06671 -3.11158 -2.95993 0.14496 2.82450 -0.37251 -0.43461 2.65156 3.12687 0.01652 0.02096 -3.08939 3.13587 0.01107 -0.03711 3.12127 -0.00531 3.11908 -3.10940 0.01499 0.01065 3.13719 -3.12614 0.00040 0.01590 3.13785 -3.11361 0.00834 0.01631 3.14071 -3.10685 0.01755 0.01779 3.13805 -3.10067 0.01959 -0.00866 3.13484 -3.13510 0.00840 -0.00948 3.13215 -3.13130 0.01033 -0.00486 3.13482 -3.12915 0.01054 -0.00742 3.13413 -3.12755 0.01401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.003464 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.171968e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 24 25 23 39 23 6 6 7 8 9 12 10 11 14 16 15 17 13 23 12 26 18 18 27 19 28 20 29 21 30 22 31 32 24 33 25 34 24 35 25 36 37 38 1.4079 0.9949 1.2536 1.2906 1.2904 1.42 1.4399 1.4424 1.489 1.4381 1.4227 1.4199 1.4201 1.4185 1.4172 1.4228 1.4884 1.4018 1.0927 1.4153 1.4024 1.0927 1.4105 1.0945 1.4116 1.0952 1.4104 1.0948 1.41 1.0936 1.0917 1.4151 1.0956 1.4144 1.0957 1.4146 1.0955 1.4152 1.0956 1.095 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 23 7 7 8 3 3 4 5 5 10 5 5 14 5 5 15 7 7 13 7 7 12 6 6 11 10 10 18 8 8 19 9 9 20 8 8 21 9 9 22 12 12 13 14 14 24 15 15 25 16 16 24 17 17 25 1 1 2 19 19 21 20 20 22 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 8 9 9 4 12 12 10 11 11 14 16 16 15 17 17 13 23 23 12 26 26 11 18 18 18 27 27 19 28 28 20 29 29 21 30 30 22 31 31 13 32 32 24 33 33 25 34 34 24 35 35 25 36 36 2 10 10 21 37 37 22 38 38 108.3584 119.6313 120.4255 119.7907 124.1236 117.662 118.2139 122.878 118.6391 118.4261 120.5497 119.9134 119.5368 119.9691 120.2598 119.7659 119.633 121.7544 118.2721 119.7932 120.6444 119.5301 118.3747 118.8707 122.7309 121.7871 117.9805 120.1991 119.9427 119.6897 120.3671 119.9411 119.8913 120.164 120.0641 119.6129 120.3146 119.8875 119.5138 120.5854 117.4508 120.1307 122.4112 120.5966 119.3743 120.0235 120.4259 119.45 120.1145 120.4833 119.432 120.0773 120.5702 119.3836 120.0349 121.173 111.8632 126.8873 119.3682 120.3164 120.3153 119.3987 120.2816 120.3198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 39 39 8 8 9 9 7 7 9 9 7 7 8 8 3 3 4 4 5 5 11 11 5 5 10 10 5 5 16 16 5 5 14 14 5 5 17 17 5 5 15 15 7 7 23 23 7 7 13 13 7 7 26 26 6 6 11 11 10 10 27 27 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 13 13 13 13 23 23 23 23 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 2 10 10 11 10 11 14 16 14 16 15 17 15 17 11 18 11 18 13 23 13 23 12 26 12 26 19 28 19 28 21 30 21 30 20 29 20 29 22 31 22 31 18 27 18 27 1 2 1 2 6 18 6 18 13 32 13 32 12 32 12 32 24 33 24 33 25 34 25 34 24 35 24 35 25 36 25 36 21 37 21 37 22 38 22 38 19 37 19 37 20 38 20 -0.2436 176.7875 140.0133 -42.7749 -44.4836 132.7283 138.302 -41.7692 -37.2301 142.6987 -40.0046 140.8149 135.4914 -43.689 -178.8916 -0.6157 1.3506 179.6265 172.301 -14.5164 -4.9165 168.2661 -174.7249 3.1956 2.6125 -179.4669 -180.0123 -0.2822 0.0587 179.7887 179.2474 -1.8 -0.8231 178.1295 -179.501 -0.1905 -0.3165 178.994 178.5447 -2.7746 -0.6374 178.0433 3.8236 -178.2739 -169.5954 8.3071 161.8638 -21.3124 -24.8641 151.9597 179.1466 0.9414 1.2028 -177.0025 179.6733 0.6322 -2.13 178.829 -0.2989 178.7186 -178.1557 0.8619 0.6039 179.7448 -179.1243 0.0166 0.9071 179.7856 -178.4016 0.477 0.9343 179.9509 -178.0108 1.0058 1.0129 179.7943 -177.6536 1.1279 -0.4984 179.615 -179.6337 0.4797 -0.5372 179.4578 -179.4082 0.5867 -0.2733 179.6133 -179.2836 0.6031 -0.4263 179.5787 -179.1999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 320.21429999999975 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-0.05977 0.18278 1.17439 0.81411 0.75589 0.51599 0.89631 0.93315 0.79203 -0.00324 0.13410 0.19951 1.17439 0.81411 0.75613 0.52007 0.82823 0.93753 0.85448 0.11195 0.11624 0.09658 1.17439 0.81410 0.75626 0.52032 0.91451 0.91340 0.79271 0.16241 -0.05306 0.21606 1.17453 0.81371 0.80580 0.23735 0.82416 0.81264 0.84947 0.16358 0.08445 0.16817 1.17438 0.81415 0.75474 0.52842 0.83434 0.93552 0.85353 0.15381 0.09984 0.10230 1.17437 0.81415 0.75390 0.52921 0.89985 0.92827 0.79641 0.07781 0.09302 0.19161 0.50186 0.17503 0.51149 0.22381 0.51574 0.21221 0.51678 0.21073 0.51623 0.21066 0.51501 0.21541 0.50625 0.20587 0.51795 0.24824 0.51820 0.24725 0.51772 0.24701 0.51802 0.24915 0.51829 0.24553 0.51871 0.24704 0.47021 0.14671 3.7305 2.6268 1.3595 4.7608 -150.5783 -128.4963 -146.5682 -9.8280 -14.5248 0.4145 -8.6974 13.3846 -4.6873 -9.8280 -14.5248 0.4145 106.1827 43.7698 -3.9800 52.1787 62.6857 45.4578 7.6998 37.9847 31.5988 33.7421 -5654.8652 -3323.9928 -1621.6272 -516.2969 -244.3642 -350.2237 -633.1803 -141.9858 -644.2742 -1505.2817 -1154.9678 -830.5092 -239.5361 -95.8445 -214.4384 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 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319728 0.000000 6.915839 7.388160 0.000000 7.330225 7.124943 2.280215 0.000000 4.326561 2.951785 6.062774 5.033948 0.000000 6.440973 6.571831 1.290587 1.290439 4.925239 0.000000 3.729661 3.033579 4.822712 4.189702 1.420022 3.795666 0.000000 5.596172 3.908405 6.498555 5.061202 1.439932 5.264379 2.472199 0.000000 4.207786 2.894158 7.125516 6.215129 1.442412 6.050181 2.484262 2.493548 0.000000 2.399659 2.454959 5.029762 5.028748 2.510370 4.293713 1.438149 3.718252 3.074746 0.000000 4.852419 4.402648 3.637811 2.767082 2.444792 2.483180 1.422673 2.957859 3.638099 2.457677 0.000000 4.989810 5.113710 2.380541 2.387277 3.727156 1.488985 2.443571 4.334341 4.799881 2.804786 1.401842 0.000000 2.743062 3.645480 4.173980 4.795171 3.789152 3.771920 2.473091 4.900416 4.406223 1.422822 2.820936 2.408344 0.000000 6.748225 5.018507 7.422052 5.713836 2.483579 6.144222 3.670688 1.419947 2.984861 4.957040 3.997258 5.392726 6.143370 0.000000 4.200548 3.640672 7.073258 6.378388 2.477303 6.112024 2.990316 3.671299 1.418543 3.313608 3.972727 4.902190 4.388224 4.018924 0.000000 5.971821 4.236168 6.393187 4.993791 2.475826 5.213292 2.982636 1.420130 3.706826 4.076404 3.217555 4.407036 5.092549 2.453819 4.920771 0.000000 4.792818 3.056363 8.449974 7.462402 2.479764 7.353856 3.686592 3.015966 1.417200 4.144071 4.890010 6.094872 5.541702 3.221628 2.452925 4.104488 0.000000 4.143602 4.849791 2.773228 3.659222 4.290238 2.501071 2.874400 5.176616 5.145222 2.468505 2.472637 1.415346 1.402445 6.353070 5.101681 5.255909 6.402952 0.000000 7.989882 6.130959 8.147693 6.236406 3.770789 6.862526 4.845409 2.450534 4.360160 6.157399 4.967902 6.311803 7.290314 1.410499 5.423283 2.824105 4.395875 7.384095 0.000000 4.771603 4.359957 8.354656 7.726489 3.768412 7.448308 4.365105 4.852033 2.450291 4.487761 5.377755 6.247712 5.504235 4.981383 1.411646 6.138307 2.826707 6.324645 6.329480 0.000000 7.352021 5.518541 7.216155 5.574099 3.766640 6.035948 4.347534 2.452146 4.883816 5.476167 4.360866 5.489239 6.431082 2.826822 6.119637 1.410444 5.082974 6.462694 2.442702 7.273560 0.000000 5.312627 3.899698 9.543892 8.635275 3.767627 8.491669 4.867762 4.372791 2.447004 5.135731 6.082669 7.218380 6.464987 4.354000 2.824074 5.504412 1.409958 7.414460 5.465388 2.443075 6.423226 0.000000 1.407949 1.253622 6.463232 6.481656 3.009262 5.767316 2.556676 4.212664 3.087203 1.488387 3.830163 4.280448 2.499172 5.400708 3.443253 4.584575 3.721051 3.798746 6.606862 4.290894 5.964792 4.527388 0.000000 8.262626 6.353525 8.058999 6.175584 4.279466 6.818768 5.127038 2.839561 5.155757 6.383326 5.125781 6.359812 7.422340 2.454348 6.337997 2.452461 5.211216 7.439102 1.415082 7.364141 1.414558 6.413924 6.855953 0.000000 5.306400 4.481234 9.511079 8.760886 4.278334 8.542416 5.149921 5.142243 2.836025 5.285631 6.294967 7.292705 6.456034 5.125837 2.452665 6.389584 2.453685 7.388867 6.352463 1.414401 7.410741 1.415230 4.778102 7.402938 0.000000 5.846516 5.130386 3.953289 2.412626 2.678474 2.672403 2.191508 2.709127 3.911470 3.458228 1.092694 2.160813 3.912882 3.472422 4.334372 2.978974 5.084925 3.450078 4.268636 5.722793 3.870094 6.303198 4.732881 4.442079 6.581338 0.000000 2.339543 3.872045 4.848770 5.773824 4.663771 4.664381 3.450978 5.834718 5.091865 2.162660 3.913286 3.409366 1.092651 7.090330 4.977636 6.005961 6.113880 2.168487 8.261270 5.914143 7.354352 6.903868 2.667989 8.385234 6.822058 5.005423 0.000000 6.820644 5.239607 7.772426 6.118611 2.709428 6.514654 3.953169 2.180276 2.723370 5.170228 4.362399 5.734128 6.369560 1.094471 3.490380 3.444871 2.952402 6.634988 2.179042 4.269651 3.921255 3.828843 5.564964 3.446705 4.416472 3.892895 7.282076 0.000000 4.243783 4.111418 6.199212 5.637513 2.701611 5.307715 2.746074 3.941563 2.181830 3.064391 3.441925 4.179398 3.863350 4.387840 1.095248 5.110417 3.445136 4.379850 5.777899 2.178548 6.339964 3.919163 3.594676 6.630268 3.444735 3.861454 4.511881 3.924133 0.000000 5.378477 3.804735 5.964864 4.909343 2.695761 4.899689 2.750764 2.179914 3.989499 3.557299 3.034251 3.995955 4.442201 3.444482 5.142356 1.094839 4.475027 4.650744 3.918632 6.398947 2.178738 5.878053 4.055627 3.445016 6.717352 3.111957 5.284164 4.347453 5.254102 0.000000 5.198116 3.111006 8.725318 7.641277 2.699389 7.596597 3.957179 2.796451 2.175153 4.484768 5.116779 6.368575 5.907225 3.034245 3.441047 3.613934 1.093560 6.740424 3.971305 3.919844 4.438128 2.180123 4.016119 4.594993 3.446575 5.240881 6.501020 3.078899 4.344955 4.015992 0.000000 4.792999 5.786370 2.438549 3.987627 5.380571 2.706342 3.965739 6.238937 6.207969 3.468818 3.451725 2.178622 2.190906 7.401592 6.071144 6.246626 7.470464 1.091741 8.395182 7.234188 7.394906 8.443187 4.682930 8.399325 8.347428 4.333856 2.537360 7.681681 5.283082 5.594759 7.820084 0.000000 8.889258 7.034447 8.972943 6.967911 4.650049 7.685099 5.778670 3.439848 5.031360 7.101329 5.873000 7.211391 8.243180 2.169283 5.972303 3.919669 4.955365 8.318639 1.095579 6.724580 3.437702 5.828243 7.529352 2.180409 6.664479 5.109267 9.217993 2.501213 6.358780 5.014187 4.594414 9.322826 0.000000 5.197036 5.202838 8.566056 8.089496 4.646093 7.760284 5.042917 5.778658 3.440032 5.056476 5.924184 6.632800 5.865799 5.886603 2.171224 7.071081 3.922367 6.622824 7.233990 1.095687 8.223750 3.438776 4.948307 8.303598 2.180863 6.296211 6.191278 5.115016 2.500716 7.301322 5.015499 7.431587 7.579770 0.000000 7.845094 6.058327 7.431015 5.898758 4.643330 6.343237 5.026797 3.441351 5.821854 6.027249 4.948105 5.901515 6.855850 3.922274 7.067977 2.169783 6.005403 6.824724 3.438039 8.248045 1.095485 7.356990 6.502051 2.180438 8.381282 4.518487 7.732253 5.016714 7.250821 2.501445 5.291409 7.675516 4.347174 9.200574 0.000000 6.044682 4.492781 10.547279 9.590258 4.645984 9.478095 5.802331 5.057380 3.436445 6.048005 7.034350 8.199710 7.399863 4.933442 3.919616 6.074671 2.168900 8.392034 5.860347 3.437995 6.854211 1.095580 5.298103 6.766498 2.180667 7.219524 7.793997 4.464619 5.014726 6.474477 2.504041 9.426368 6.133905 4.347894 7.743969 0.000000 9.318573 7.372872 8.832084 6.874916 5.374494 7.618257 6.194676 3.934592 6.224482 7.445676 6.110309 7.287188 8.448869 3.446196 7.400700 3.444747 6.199516 8.405470 2.183096 8.388845 2.182612 7.344527 7.912024 1.095032 8.369657 5.367835 9.413173 4.351283 7.695867 4.350130 5.527641 9.329925 2.516020 9.325635 2.516328 7.608815 0.000000 6.042666 5.377175 10.493013 9.786969 5.373559 9.556676 6.220147 6.209249 3.931266 6.276161 7.357139 8.314924 7.388976 6.105532 3.445210 7.455792 3.445795 8.353031 7.272504 2.182284 8.438872 2.183440 5.681655 8.366345 1.095242 7.644509 7.669576 5.335799 4.349702 7.791472 4.352138 9.275019 7.488771 2.516435 9.411820 2.516542 9.296869 0.000000 0.994861 2.373674 7.883043 8.248559 4.872390 7.391035 4.487268 6.075902 4.591894 3.253043 5.702132 5.929460 3.710279 7.181573 4.666952 6.433933 4.899060 5.111530 8.392788 5.030717 7.770603 5.262473 1.963264 8.662148 5.325802 6.654331 3.257017 7.243124 4.896770 5.853552 5.238411 5.747121 9.271567 5.491057 8.244491 5.847258 9.697863 5.957753 0.000000 0.2609165 0.1937213 0.1363321 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13869 LenP2D= 44233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.74455398788 -1140.80769725835 -0.063143270466 -1138.37681382505 2.430883433303 -1141.05856935331 -2.681755528257 -1141.15164301135 -0.093073658045 -1141.01915339327 0.132489618079 -1141.25370620131 -0.234552808042 -1141.27126680611 -0.017560604796 -1141.27657499952 -0.005308193410 -1141.27798657610 -0.001411576577 -1141.27803473161 -0.000048155518 -1141.27804254016 -0.000007808550 -1141.27803575604 0.000006784122 -1141.27799922254 0.000036533499 -1141.27804097245 -0.000041749904 -1141.27804285903 -0.000001886586 -1141.27804287182 -0.000000012792 -1141.27804298900 -0.000000117177 -1141.27804301661 -0.000000027606 -1141.27804301828 -0.000000001674 -1141.27804301842 -0.000000000141 -1141.27804301849 -0.000000000070 -1141.27804301846 0.000000000034 -1141.27804302 23 1.137152381142e+03 -6.881920420537e+03 2.493935130552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46769167e+00 1.03345618e+00 5.34867632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 6 6 6 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 -0.014182268 0.026701613 -0.004080845 0.049649245 -0.036853338 0.037068336 -0.094477100 0.010501294 0.014910574 0.043104369 -0.057492538 -0.064463452 0.004634172 -0.000537555 0.001623110 0.045145837 0.040624082 0.042234560 0.004856160 -0.008629991 -0.005942662 -0.007869690 0.015610534 0.006108638 -0.009914490 -0.013435942 -0.002638620 0.001628981 0.000690411 0.001988070 0.009433333 -0.004444738 -0.006109435 -0.001074548 0.002518534 0.004080330 -0.002026650 0.007394573 0.005127137 0.001001988 0.004717896 -0.002014317 -0.004684245 -0.000368831 -0.002023785 -0.002861882 0.000024286 0.003686488 0.001263282 -0.005163609 0.001819386 -0.016273087 -0.000781833 -0.000637526 0.007955706 0.000745703 -0.008023150 -0.003797700 0.010209876 -0.002993334 -0.003828976 -0.009933579 0.004721068 0.009859651 -0.002672665 0.003970962 -0.032049340 0.023601253 -0.025225928 0.004972450 -0.010221414 -0.003783672 0.006818478 0.009890508 0.000961049 -0.002373824 0.002881214 0.002195126 0.000994769 -0.001002412 -0.000475175 -0.000244179 0.003180465 -0.000566068 -0.003098701 -0.000846055 -0.001756713 -0.002062129 0.001294872 0.002558812 -0.000499136 -0.002255034 0.000572818 0.000998862 -0.001079275 -0.000624112 0.002165384 0.000020191 -0.002858527 -0.001072929 0.003223673 -0.001497230 -0.000590468 -0.002930177 0.001662558 0.003122445 -0.000346761 0.001697483 0.001940545 -0.003858269 -0.001408050 0.002888534 0.003897040 0.000373877 0.000547151 -0.004874002 -0.000237779 0.094477100 0.017247619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.30099440411 -1141.30101551316 -0.000021109050 -1141.30101513304 0.000000380119 -1141.30101567953 -0.000000546492 -1141.30101569117 -0.000000011647 -1141.30101570370 -0.000000012527 -1141.30101570667 -0.000000002968 -1141.30101570702 -0.000000000353 -1141.30101570703 -0.000000000004 -1141.30101570697 0.000000000056 -1141.30101571 10 1.135864797997e+03 -6.833841888942e+03 2.470807469102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819639 -18.805976 -18.805741 -18.776774 -14.216168 -14.056097 -10.050579 -9.988990 -9.985564 -9.961983 -9.959310 -9.955200 -9.943713 -9.941383 -9.938670 -9.918170 -9.918015 -9.917371 -9.917320 -9.916870 -9.916639 -9.915508 -9.914636 -9.913686 -9.913511 -1.115210 -1.025893 -0.959974 -0.945659 -0.906909 -0.823743 -0.789313 -0.778126 -0.755104 -0.718396 -0.698775 -0.687425 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1.754083 22.235667 22.330335 22.347457 22.484494 22.536344 22.544323 22.548797 22.552851 22.557532 22.578954 22.621133 22.628941 22.647260 22.676511 22.687364 22.694286 22.752359 22.759915 22.763402 31.338902 31.595732 41.443205 41.455696 41.546618 41.552731 29.116120 29.116710 29.116755 29.116579 22.046765 22.044967 15.956138 15.955542 15.954136 15.956221 15.956167 15.953120 15.952325 15.954003 15.953867 15.955784 15.955618 15.955699 15.954498 15.954459 15.954486 15.955810 15.956151 15.956099 15.954324 2.499655 2.501399 2.820879 2.834429 1.849542 1.604709 1.511074 1.568855 1.784042 1.656629 1.644427 1.617643 1.630486 1.910086 1.735248 1.756330 1.913195 1.533220 1.503444 1.501771 1.588176 1.749937 1.723831 1.236820 1.930306 1.442810 1.706116 1.774378 1.385157 1.610005 1.992757 1.953752 1.527008 1.382506 1.376348 1.592647 1.358397 1.419084 1.551784 1.285000 1.199368 1.282767 1.753631 1.766597 1.269015 1.059045 1.428156 1.410105 1.366012 1.377952 1.389757 2.291238 2.304581 1.491734 2.290664 1.426768 1.879911 2.558931 1.447662 1.396375 1.292244 1.583659 2.388813 2.139810 1.464543 1.445468 1.399198 1.454054 1.706568 2.021219 1.649334 2.755915 1.932360 1.669623 1.655693 1.227654 1.667347 1.981772 1.566281 1.763018 1.167997 1.259748 1.270290 1.388921 1.410894 1.809391 1.532950 1.593854 1.487162 1.508819 2.085234 2.149554 1.882840 2.142117 1.366752 1.808582 1.416377 1.084203 1.402339 2.084675 1.340448 1.387716 1.574161 1.232011 1.349456 1.587053 1.861866 1.658640 1.479444 1.700347 1.337525 1.464375 1.881583 1.529569 1.587065 1.732587 1.779258 1.537679 1.746295 1.418213 1.632880 1.781027 1.621630 1.755300 1.816541 1.838385 2.013266 1.969525 1.829922 1.853366 1.939826 1.648916 1.698374 1.797980 1.780390 1.828436 1.835829 1.819959 2.100917 1.803656 1.890463 1.990245 2.151400 2.424409 2.155158 2.425151 2.228146 2.270982 2.185698 2.199251 2.133225 2.264248 2.319855 2.366669 2.360899 1.912687 2.194507 2.314905 2.639254 2.622005 2.812607 2.208289 2.547761 2.511731 2.391759 2.675092 2.073705 2.236804 2.221294 2.097256 2.206229 2.059884 2.190966 2.418666 2.356628 2.540432 2.894530 2.603670 2.287204 2.391103 2.421059 2.783323 2.531143 2.467402 2.517849 2.673508 2.712391 2.731057 2.812009 2.842747 2.917041 2.869208 2.906354 2.780207 2.927367 2.789871 2.745289 2.802800 2.941445 2.948646 3.016361 3.080156 2.955429 2.970759 2.959999 2.810563 2.873278 3.004385 2.774596 2.704987 2.679765 2.592349 2.808322 2.687278 2.747655 2.751424 2.730305 2.893714 3.627874 3.060975 3.038403 2.996897 2.968792 4.777252 4.521239 4.756491 5.265473 5.318446 57.409617 57.407622 57.407326 57.403156 57.406482 57.407189 57.406843 57.406134 57.405302 57.405825 57.392699 57.391432 57.394141 57.398872 57.403964 57.400523 57.384318 57.381588 57.381484 80.066796 80.070140 105.851849 105.852651 105.840508 105.838124 1.135864797997D+03 PT7280.500S 2017-12-14T12:20:24.000+01:00 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 35 36 37 38 39 O O O O N N C C C 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 -0.420851 -0.182160 -0.178549 -0.177663 -0.361295 0.032917 0.219732 0.348751 0.367289 0.220968 -0.507171 0.383641 -0.290795 -0.374625 -0.385948 -0.374314 -0.364307 -0.422258 -0.209715 -0.212233 -0.209713 -0.211096 0.066151 -0.251038 -0.258606 0.323108 0.264700 0.272048 0.272487 0.273114 0.269575 0.287885 0.233806 0.234549 0.235268 0.232835 0.236185 0.234247 0.383078 0.00000 -14.05610 -10.05058 -9.98899 -9.98556 -9.96198 -9.95931 -9.95520 -9.94371 -9.94138 -9.93867 -9.91817 -9.91802 -9.91737 -9.91732 -9.91687 -9.91664 -9.91551 -9.91464 -9.91369 -9.91351 -1.11521 -1.02589 -0.95997 -0.94566 -0.90691 -0.82374 -0.78931 -0.77813 -0.75510 -0.71840 -0.69877 -0.68742 -0.68449 -0.67437 -0.66207 -0.60445 -0.58360 -0.57974 -0.56572 -0.55519 -0.54893 -0.52372 -0.50769 -0.49621 -0.48462 -0.47414 -0.47375 -0.46125 -0.44961 -0.44156 -0.43334 -0.42777 -0.41838 -0.41697 -0.40889 -0.40454 -0.39892 -0.39746 -0.38720 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0.60234 0.60842 0.60968 0.61685 0.62550 0.62584 0.63779 0.64091 0.64312 0.64742 0.65797 0.66284 0.67624 0.67682 0.69558 0.70507 0.71093 0.72061 0.74538 0.75786 0.78865 0.80638 0.82207 0.82645 0.84656 0.86223 0.87145 0.88991 0.90560 0.90754 0.91206 0.92306 0.94195 0.94943 0.95086 0.96473 0.96856 0.97721 1.00802 1.01190 1.02799 1.03328 1.04078 1.07072 1.08330 1.10076 1.11085 1.11593 1.13001 1.14254 1.16756 1.19170 1.19744 1.24662 1.25413 1.27622 1.31850 1.35417 1.36717 1.40172 1.43927 1.49077 1.50854 1.54516 1.56527 1.65183 1.73680 1.75408 22.23567 22.33033 22.34746 22.48449 22.53634 22.54432 22.54880 22.55285 22.55753 22.57895 22.62113 22.62894 22.64726 22.67651 22.68736 22.69429 22.75236 22.75992 22.76340 31.33890 31.59573 41.44321 41.45570 41.54662 41.55273 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85938 0.95239 0.89552 1.20548 1.14245 1.09670 0.43819 0.38632 0.32772 1.13255 0.85911 0.97694 0.86557 1.04413 1.13826 1.18836 0.22381 0.39418 0.39669 1.13277 0.85882 0.99210 0.92985 0.88828 1.15215 1.24415 0.18984 0.39480 0.41737 1.13277 0.85881 0.99226 0.92929 1.28029 1.00531 0.99933 0.39986 0.31524 0.28594 1.15906 0.83106 0.80281 0.78016 0.95191 0.96090 1.19464 0.09868 0.12909 0.42977 1.15967 0.83045 0.89521 0.64898 0.96482 0.96717 0.97439 0.09441 0.24417 0.19968 1.17438 0.81387 0.75814 0.38687 0.83322 0.84651 0.88687 -0.06646 0.13619 -0.05054 1.17439 0.81401 0.76167 0.35876 0.86439 0.83614 0.86840 0.08886 -0.09507 -0.02078 1.17439 0.81400 0.76178 0.35946 0.88730 0.83997 0.84098 -0.04518 -0.09924 0.10233 1.17430 0.81384 0.75070 0.46020 0.91546 0.85321 0.85005 -0.10265 0.15004 -0.00605 1.17432 0.81392 0.75203 0.58187 0.91142 0.83822 0.88208 0.11033 0.21309 0.22205 1.17442 0.81390 0.76916 0.37912 0.89423 0.83849 0.83396 -0.19195 0.08736 -0.01314 1.17440 0.81396 0.75448 0.58611 0.91020 0.81230 0.88498 -0.00009 0.17768 0.17917 1.17436 0.81404 0.75211 0.53697 0.84651 0.94198 0.83321 0.15989 0.14362 0.16464 1.17436 0.81404 0.75080 0.54102 0.91910 0.90292 0.80166 0.20617 0.04524 0.23015 1.17436 0.81403 0.75235 0.53580 0.85798 0.90691 0.85661 0.21612 0.02797 0.21937 1.17437 0.81402 0.75534 0.53216 0.89172 0.93744 0.78820 0.09849 0.15181 0.19746 1.17434 0.81404 0.74985 0.58125 0.96757 0.80903 0.85059 0.15867 0.17083 0.13101 1.17442 0.81413 0.75606 0.52925 0.84301 0.90841 0.85125 0.20006 -0.05208 0.18496 1.17442 0.81413 0.75572 0.52953 0.89231 0.92148 0.78944 0.00160 0.12002 0.20828 1.17442 0.81413 0.75595 0.53013 0.83108 0.92979 0.84220 0.10822 0.10565 0.11750 1.17442 0.81414 0.75584 0.53013 0.91348 0.90157 0.78911 0.16294 -0.04345 0.21737 1.17461 0.81378 0.80092 0.26796 0.84063 0.76822 0.83711 0.13002 0.11659 0.15852 1.17441 0.81417 0.75447 0.53974 0.83537 0.92981 0.83925 0.14315 0.10576 0.11469 1.17441 0.81417 0.75412 0.54055 0.89434 0.92033 0.78981 0.06945 0.10411 0.19219 0.50343 0.16942 0.50995 0.20463 0.51361 0.21822 0.51473 0.22772 0.51426 0.22354 0.51354 0.21695 0.50601 0.20278 0.51543 0.25439 0.51552 0.25517 0.51531 0.25367 0.51557 0.25498 0.51518 0.25183 0.51540 0.25403 0.47173 0.14172 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 35 36 37 38 39 O O O O N N C C C 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 -0.436499 -0.219598 -0.200122 -0.199104 -0.338068 0.021048 0.280949 0.349230 0.364206 0.140898 -0.499342 0.414469 -0.293184 -0.367332 -0.385455 -0.361503 -0.341016 -0.407180 -0.209472 -0.206931 -0.209075 -0.215543 0.091628 -0.250824 -0.253474 0.327150 0.285418 0.268173 0.257554 0.262199 0.269503 0.291211 0.230185 0.229312 0.231023 0.229457 0.232988 0.230570 0.386549 0.00000 1.38276295e+00 8.70720624e-01 8.83075208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5146 2.2132 2.2446 4.7211 -152.6577 -130.5206 -143.8687 -8.7053 -16.6370 -1.1512 -10.3087 11.8284 -1.5198 -8.7053 -16.6370 -1.1512 111.6129 18.3008 47.7155 45.6801 55.4188 49.8057 13.2008 43.7673 17.7924 35.8425 -5708.6073 -3289.3936 -1645.4566 -403.6339 -322.6948 -264.3653 -613.8400 -165.5415 -501.4843 -1461.4670 -1264.9678 -870.1564 -218.2394 -93.6219 -184.8874 0 -1141.3010157 6.324E-9 2.205E-5 -7.6642456,8.7941505,-1.1299049,-6.4721854,-12.3691985,-0.8558733 C01 [X(C19H14N2O4)] 1.3827629 0.8707206 0.8830752 @ 0.000038863 -0.000033190 -0.000004005 -0.000028785 0.000028089 0.000030263 -0.000025421 0.000012553 -0.000036985 -0.000017336 0.000006316 -0.000048510 0.000031799 -0.000077442 -0.000012416 0.000038064 -0.000031557 0.000105263 -0.000021130 -0.000002569 -0.000010358 -0.000008499 0.000067887 0.000014908 -0.000035606 0.000073680 -0.000028011 -0.000008530 0.000012569 -0.000007593 0.000031809 0.000023943 0.000002433 -0.000017562 0.000041931 0.000010821 0.000022675 0.000005059 0.000013501 0.000004664 -0.000032980 -0.000009939 -0.000000388 -0.000013445 0.000000946 0.000004106 -0.000038217 -0.000017341 0.000020362 0.000005592 0.000025227 0.000012302 -0.000009252 -0.000010459 -0.000023754 0.000009580 0.000016638 0.000007297 -0.000012641 0.000015526 -0.000005381 0.000021798 -0.000008494 -0.000002390 -0.000004809 -0.000002847 -0.000004000 -0.000016661 -0.000012625 0.000002363 -0.000006310 -0.000006884 -0.000005080 -0.000014191 -0.000009723 -0.000012203 -0.000003365 -0.000004543 0.000001211 -0.000002810 0.000006872 0.000000730 -0.000009148 -0.000006845 0.000007827 0.000002159 0.000002868 0.000005102 -0.000011682 -0.000001439 0.000004505 0.000004433 -0.000003254 -0.000002006 0.000000879 0.000001663 -0.000004316 0.000004097 -0.000003194 0.000002754 -0.000004601 0.000003181 -0.000004669 0.000002286 -0.000002839 -0.000000912 -0.000000137 -0.000002145 -0.000006767 0.000006029 -0.000004528 0.000000047 -0.000005823 0.000005258 -0.000001750 0.000001952 -0.000000395 320.21429999999975 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000229725 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10338.inp" -scrdir="/scratch/" chk=000229725-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 000229725 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 16 16 16 16 14 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 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 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 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| 0.000161 0.000044 0.029018 0.007997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.317883e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2085.8686348570 278 656 278 87 87 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 39 39 39 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 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319728 0.000000 6.915838 7.388159 0.000000 7.330225 7.124943 2.280216 0.000000 4.326560 2.951785 6.062773 5.033948 0.000000 6.440973 6.571831 1.290586 1.290439 4.925239 0.000000 3.729661 3.033579 4.822712 4.189702 1.420022 3.795666 0.000000 5.596173 3.908406 6.498555 5.061201 1.439933 5.264379 2.472200 0.000000 4.207786 2.894159 7.125516 6.215129 1.442412 6.050182 2.484263 2.493548 0.000000 2.399659 2.454959 5.029762 5.028748 2.510370 4.293713 1.438148 3.718252 3.074746 0.000000 4.852418 4.402647 3.637810 2.767082 2.444792 2.483180 1.422673 2.957859 3.638099 2.457677 0.000000 4.989811 5.113711 2.380540 2.387276 3.727156 1.488985 2.443571 4.334341 4.799882 2.804786 1.401842 0.000000 2.743062 3.645480 4.173979 4.795171 3.789152 3.771920 2.473091 4.900416 4.406224 1.422822 2.820936 2.408344 0.000000 6.748225 5.018508 7.422051 5.713836 2.483579 6.144222 3.670689 1.419947 2.984861 4.957040 3.997258 5.392726 6.143370 0.000000 4.200548 3.640673 7.073258 6.378388 2.477304 6.112025 2.990316 3.671299 1.418543 3.313607 3.972727 4.902191 4.388225 4.018923 0.000000 5.971821 4.236168 6.393186 4.993791 2.475825 5.213292 2.982636 1.420130 3.706826 4.076404 3.217555 4.407036 5.092549 2.453819 4.920771 0.000000 4.792818 3.056364 8.449974 7.462402 2.479764 7.353856 3.686592 3.015967 1.417199 4.144070 4.890010 6.094872 5.541702 3.221628 2.452924 4.104488 0.000000 4.143601 4.849791 2.773228 3.659222 4.290239 2.501072 2.874401 5.176616 5.145223 2.468505 2.472638 1.415347 1.402445 6.353071 5.101681 5.255909 6.402952 0.000000 7.989882 6.130959 8.147693 6.236406 3.770789 6.862527 4.845409 2.450534 4.360160 6.157399 4.967903 6.311803 7.290315 1.410499 5.423283 2.824106 4.395875 7.384096 0.000000 4.771602 4.359957 8.354655 7.726489 3.768412 7.448308 4.365105 4.852033 2.450291 4.487760 5.377754 6.247712 5.504235 4.981383 1.411646 6.138307 2.826706 6.324645 6.329480 0.000000 7.352020 5.518541 7.216155 5.574099 3.766639 6.035948 4.347534 2.452145 4.883816 5.476167 4.360866 5.489239 6.431082 2.826822 6.119636 1.410445 5.082974 6.462695 2.442703 7.273559 0.000000 5.312626 3.899698 9.543891 8.635275 3.767627 8.491669 4.867761 4.372790 2.447003 5.135730 6.082668 7.218380 6.464987 4.354000 2.824074 5.504412 1.409957 7.414460 5.465387 2.443075 6.423225 0.000000 1.407949 1.253622 6.463232 6.481657 3.009262 5.767316 2.556676 4.212664 3.087203 1.488387 3.830163 4.280449 2.499172 5.400708 3.443254 4.584575 3.721050 3.798746 6.606862 4.290894 5.964792 4.527388 0.000000 8.262626 6.353524 8.058999 6.175583 4.279466 6.818768 5.127038 2.839561 5.155756 6.383325 5.125781 6.359811 7.422340 2.454348 6.337996 2.452461 5.211215 7.439102 1.415082 7.364141 1.414558 6.413923 6.855953 0.000000 5.306400 4.481234 9.511078 8.760885 4.278333 8.542416 5.149921 5.142243 2.836024 5.285630 6.294967 7.292705 6.456034 5.125836 2.452664 6.389584 2.453684 7.388867 6.352462 1.414401 7.410740 1.415230 4.778102 7.402937 0.000000 5.846516 5.130386 3.953289 2.412626 2.678475 2.672403 2.191508 2.709126 3.911470 3.458228 1.092694 2.160813 3.912882 3.472422 4.334372 2.978974 5.084925 3.450080 4.268636 5.722792 3.870094 6.303198 4.732882 4.442079 6.581338 0.000000 2.339544 3.872044 4.848770 5.773824 4.663771 4.664381 3.450977 5.834718 5.091866 2.162660 3.913286 3.409366 1.092651 7.090330 4.977637 6.005961 6.113880 2.168486 8.261271 5.914143 7.354352 6.903868 2.667990 8.385233 6.822058 5.005423 0.000000 6.820645 5.239608 7.772425 6.118610 2.709428 6.514654 3.953170 2.180276 2.723371 5.170228 4.362399 5.734128 6.369561 1.094471 3.490380 3.444871 2.952402 6.634989 2.179042 4.269650 3.921255 3.828843 5.564965 3.446705 4.416471 3.892894 7.282076 0.000000 4.243782 4.111418 6.199211 5.637512 2.701611 5.307716 2.746074 3.941563 2.181830 3.064390 3.441924 4.179398 3.863351 4.387840 1.095248 5.110416 3.445135 4.379850 5.777899 2.178548 6.339963 3.919163 3.594676 6.630267 3.444735 3.861454 4.511881 3.924132 0.000000 5.378477 3.804735 5.964863 4.909342 2.695761 4.899688 2.750765 2.179914 3.989499 3.557300 3.034251 3.995954 4.442201 3.444482 5.142356 1.094838 4.475027 4.650744 3.918632 6.398947 2.178737 5.878053 4.055627 3.445015 6.717352 3.111957 5.284164 4.347454 5.254102 0.000000 5.198116 3.111006 8.725318 7.641277 2.699390 7.596598 3.957180 2.796452 2.175153 4.484769 5.116780 6.368575 5.907226 3.034245 3.441047 3.613934 1.093561 6.740425 3.971305 3.919844 4.438128 2.180122 4.016119 4.594993 3.446574 5.240882 6.501021 3.078900 4.344956 4.015994 0.000000 4.792999 5.786369 2.438548 3.987627 5.380571 2.706342 3.965739 6.238937 6.207969 3.468818 3.451724 2.178622 2.190906 7.401592 6.071144 6.246625 7.470464 1.091740 8.395182 7.234187 7.394906 8.443187 4.682930 8.399324 8.347427 4.333856 2.537359 7.681681 5.283082 5.594759 7.820085 0.000000 8.889259 7.034448 8.972943 6.967911 4.650049 7.685099 5.778671 3.439848 5.031360 7.101329 5.873001 7.211391 8.243181 2.169284 5.972303 3.919670 4.955366 8.318640 1.095579 6.724580 3.437702 5.828243 7.529352 2.180410 6.664479 5.109267 9.217993 2.501213 6.358780 5.014187 4.594415 9.322826 0.000000 5.197035 5.202838 8.566055 8.089496 4.646092 7.760285 5.042917 5.778657 3.440032 5.056476 5.924183 6.632800 5.865799 5.886603 2.171223 7.071080 3.922366 6.622824 7.233990 1.095687 8.223750 3.438776 4.948307 8.303597 2.180862 6.296211 6.191278 5.115015 2.500716 7.301323 5.015499 7.431587 7.579770 0.000000 7.845094 6.058327 7.431015 5.898758 4.643330 6.343238 5.026797 3.441351 5.821854 6.027249 4.948105 5.901515 6.855850 3.922275 7.067977 2.169784 6.005404 6.824724 3.438040 8.248046 1.095486 7.356990 6.502051 2.180439 8.381282 4.518487 7.732253 5.016714 7.250821 2.501445 5.291410 7.675516 4.347175 9.200574 0.000000 6.044681 4.492781 10.547278 9.590257 4.645984 9.478095 5.802331 5.057380 3.436444 6.048005 7.034350 8.199710 7.399864 4.933442 3.919616 6.074671 2.168900 8.392034 5.860346 3.437995 6.854211 1.095580 5.298103 6.766497 2.180667 7.219524 7.793996 4.464619 5.014726 6.474478 2.504040 9.426368 6.133905 4.347893 7.743970 0.000000 9.318573 7.372872 8.832085 6.874916 5.374494 7.618258 6.194677 3.934592 6.224483 7.445677 6.110310 7.287188 8.448870 3.446197 7.400701 3.444748 6.199517 8.405471 2.183097 8.388845 2.182613 7.344527 7.912024 1.095033 8.369657 5.367835 9.413173 4.351284 7.695867 4.350130 5.527641 9.329925 2.516020 9.325635 2.516328 7.608815 0.000000 6.042666 5.377175 10.493012 9.786969 5.373559 9.556676 6.220147 6.209249 3.931265 6.276161 7.357138 8.314925 7.388976 6.105532 3.445210 7.455791 3.445795 8.353032 7.272504 2.182285 8.438872 2.183440 5.681655 8.366345 1.095242 7.644509 7.669576 5.335799 4.349703 7.791473 4.352137 9.275019 7.488770 2.516434 9.411820 2.516541 9.296868 0.000000 0.994862 2.373674 7.883042 8.248559 4.872390 7.391035 4.487267 6.075902 4.591894 3.253043 5.702132 5.929461 3.710279 7.181573 4.666952 6.433932 4.899059 5.111530 8.392788 5.030716 7.770603 5.262472 1.963264 8.662147 5.325801 6.654332 3.257017 7.243124 4.896769 5.853553 5.238411 5.747122 9.271567 5.491056 8.244491 5.847257 9.697863 5.957753 0.000000 C19H14N2O4 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 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,19,21,20,22,14,16,15,17,18,13,11,8,9,12,10,7,23,5,6,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(14,15)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:39OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s7;s7;s6s11;s10;s8;s9;s8;s9;s12s13;s14;s15;s16;s17;s1s2s10;s19s21;s20s22;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2609165 0.1937213 0.1363321 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= 15931 NPrTT= 83188 LenC2= 13869 LenP2D= 44233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.00D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.75397116612 -1140.81413457324 -0.060163407119 -1138.51110872592 2.303025847319 -1140.16148932931 -1.650380603391 -1140.65948048201 -0.497991152703 -1141.17664440314 -0.517163921127 -1140.85588150970 0.320762893440 -1141.20657339743 -0.350691887735 -1141.28315276245 -0.076579365016 -1141.28539565582 -0.002242893373 -1141.29875370728 -0.013358051461 -1141.30092708062 -0.002173373339 -1141.30099082171 -0.000063741087 -1141.30100778283 -0.000016961119 -1141.30101273675 -0.000004953921 -1141.30099773478 0.000015001966 -1141.30099448809 0.000003246699 -1141.30099841182 -0.000003923737 -1141.30099827032 0.000000141504 -1141.30099842470 -0.000000154384 -1141.30099855066 -0.000000125955 -1141.30099855397 -0.000000003311 -1141.30099855422 -0.000000000249 -1141.30099855421 0.000000000006 -1141.30099855427 -0.000000000057 -1141.30099855 25 1.135864884139e+03 -6.833842151357e+03 2.470807633806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872692. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 1.17D+03 1.77D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 4.08D+02 6.19D+00. 117 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.82D+00 9.37D-02. 117 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.88D-03 4.27D-03. 99 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 4.27D-07 5.24D-05. 25 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.39D-11 6.00D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.65D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 595 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.201 -15.402 295.932 8.497 3.432 166.619 658.360 -96.160 649.527 14.374 -9.842 335.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5158.900S 2017-12-14T12:42:14.000+01:00 -18.81964 -18.80597 -18.80573 -18.77678 -14.21616 -14.05610 -10.05058 -9.98899 -9.98556 -9.96197 -9.95931 -9.95520 -9.94371 -9.94138 -9.93867 -9.91818 -9.91802 -9.91737 -9.91732 -9.91688 -9.91664 -9.91550 -9.91464 -9.91368 -9.91350 -1.11521 -1.02589 -0.95997 -0.94566 -0.90691 -0.82374 -0.78931 -0.77813 -0.75510 -0.71840 -0.69877 -0.68742 -0.68448 -0.67437 -0.66207 -0.60445 -0.58359 -0.57974 -0.56572 -0.55519 -0.54892 -0.52371 -0.50769 -0.49622 -0.48461 -0.47414 -0.47375 -0.46125 -0.44961 -0.44156 -0.43334 -0.42777 -0.41838 -0.41697 -0.40889 -0.40453 -0.39892 -0.39746 -0.38720 -0.38660 -0.38425 -0.35893 -0.35579 -0.34464 -0.34333 -0.33709 -0.33097 -0.32471 -0.31645 -0.31232 -0.29314 -0.28628 -0.27462 -0.26740 -0.26209 -0.25848 -0.24831 -0.24329 -0.23905 -0.23844 -0.23250 -0.18455 -0.14723 -0.09283 -0.07519 -0.05723 -0.05178 -0.04107 -0.02706 -0.01301 0.03010 0.05115 0.07033 0.07843 0.08420 0.08944 0.09740 0.10352 0.11952 0.12355 0.12419 0.12444 0.12926 0.13112 0.13382 0.13956 0.14078 0.14319 0.14937 0.15188 0.15427 0.17405 0.18150 0.18895 0.19310 0.20053 0.20778 0.21596 0.22007 0.23047 0.23508 0.23973 0.25138 0.25404 0.25781 0.26644 0.26827 0.26902 0.27705 0.28142 0.28523 0.29134 0.30136 0.30634 0.31261 0.31784 0.32495 0.32940 0.33179 0.33632 0.34476 0.34701 0.35048 0.35540 0.36023 0.36149 0.36386 0.36848 0.37131 0.37632 0.38496 0.38935 0.39667 0.39719 0.40525 0.40701 0.41444 0.42574 0.42906 0.43004 0.43366 0.43543 0.44290 0.46152 0.47157 0.48069 0.48476 0.49067 0.49919 0.50339 0.51258 0.52082 0.53347 0.53796 0.54216 0.55312 0.56420 0.57177 0.58999 0.59741 0.60234 0.60841 0.60969 0.61687 0.62551 0.62583 0.63776 0.64088 0.64314 0.64739 0.65796 0.66284 0.67622 0.67682 0.69559 0.70509 0.71094 0.72061 0.74539 0.75785 0.78866 0.80637 0.82206 0.82645 0.84655 0.86223 0.87145 0.88991 0.90559 0.90754 0.91207 0.92305 0.94196 0.94944 0.95085 0.96474 0.96858 0.97722 1.00802 1.01190 1.02796 1.03327 1.04079 1.07072 1.08334 1.10076 1.11085 1.11594 1.13000 1.14253 1.16756 1.19170 1.19744 1.24662 1.25413 1.27620 1.31855 1.35416 1.36716 1.40168 1.43927 1.49077 1.50855 1.54516 1.56528 1.65184 1.73680 1.75409 22.23567 22.33034 22.34746 22.48450 22.53635 22.54433 22.54880 22.55285 22.55754 22.57895 22.62113 22.62895 22.64726 22.67651 22.68736 22.69429 22.75236 22.75991 22.76341 31.33891 31.59573 41.44321 41.45569 41.54661 41.55274 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 35 36 37 38 39 O O O O N N C C C 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 -0.436531 -0.219610 -0.200136 -0.199121 -0.338092 0.021051 0.280560 0.349628 0.364161 0.140959 -0.499432 0.414654 -0.293061 -0.367467 -0.385477 -0.361612 -0.341023 -0.407304 -0.209506 -0.206827 -0.209083 -0.215511 0.091769 -0.250809 -0.253483 0.327133 0.285382 0.268276 0.257592 0.262172 0.269446 0.291238 0.230185 0.229289 0.231025 0.229447 0.232990 0.230579 0.386547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.049984 -0.219610 -0.200136 -0.199121 -0.338092 0.021051 0.280560 0.349628 0.364161 0.140959 -0.172299 0.414654 -0.007678 -0.099190 -0.127885 -0.099440 -0.071576 -0.116066 0.020680 0.022462 0.021942 0.013936 0.091769 -0.017818 -0.022904 0.00000 -1.73347643e+00 -5.34908019e-01 3.99275117e-01 3.21200525e+02 -1.54019575e+01 2.95931534e+02 8.49682255e+00 3.43226338e+00 1.66619368e+02 -4.4106 -0.0006 -0.0004 -0.0003 1.7933 3.8033 22.9628 39.7634 44.9791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9375 39.7391 44.9667 46.8630 60.2006 61.3271 74.3165 82.4474 86.4512 150.1186 166.7186 199.1037 234.3692 242.9179 255.6002 273.4200 290.6630 313.9052 322.1967 405.5140 408.1089 424.3873 438.1181 474.5569 484.9867 506.8181 522.4736 526.1876 567.9255 581.5966 611.4899 613.8936 617.9437 626.0308 643.7361 670.8897 693.5295 695.7475 700.5850 707.3276 733.2176 756.4548 760.0987 766.1326 810.7686 837.2420 843.5711 852.9111 899.2388 908.1550 918.0486 932.5667 961.3302 971.1887 973.9344 985.8571 987.8804 989.3140 990.5832 991.1100 996.2489 1024.6086 1027.0864 1077.9360 1085.3469 1087.5708 1124.8135 1154.7273 1172.2639 1173.0013 1176.1493 1185.9681 1190.1665 1211.9742 1252.0455 1280.3817 1283.5575 1308.2926 1317.4018 1326.5382 1369.4320 1373.3136 1386.1257 1389.7814 1419.8483 1440.4428 1448.1398 1470.2869 1478.1463 1480.1290 1567.5922 1586.6491 1592.0440 1598.5958 1601.9111 1612.1204 1633.1619 3128.7964 3131.0090 3136.9960 3137.7070 3149.8203 3151.5044 3158.2940 3162.3499 3171.4507 3173.9330 3178.0154 3180.7634 3198.9717 3527.6550 7.1459 5.0527 6.3661 7.3591 6.0914 5.4901 4.7983 7.9613 5.1877 8.5600 6.4867 5.6230 4.8858 5.5647 5.9809 6.6942 8.6160 5.5855 5.9715 2.8736 2.8958 3.7723 5.1244 6.5966 4.8330 4.4112 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