Gaussian 09 GINC-KIMIK2024 CBGUSER 000282735 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.2351999999998 0 1 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16156.inp" -scrdir="/scratch/" chk=000282735.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 000282735 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 21 21 21 22 22 23 23 17 21 12 14 11 30 13 31 15 32 12 16 17 17 18 16 20 19 20 19 36 37 12 13 24 25 14 26 15 27 28 29 18 19 33 22 34 35 23 38 39 40 1.7381 1.8225 1.4374 1.464 1.4281 0.9829 1.4259 0.9809 1.4312 0.9854 1.4748 1.4022 1.4408 1.3333 1.4031 1.3726 1.3603 1.3814 1.3703 1.3682 1.0089 1.0082 1.5547 1.5498 1.1136 1.1239 1.5476 1.1135 1.5292 1.1149 1.107 1.1074 1.4426 1.4285 1.1045 1.4884 1.1107 1.1097 1.3322 1.098 1.0809 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 17 12 11 13 15 12 12 16 17 16 19 19 19 36 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 28 6 6 8 1 1 6 7 7 16 9 9 10 8 8 9 1 1 1 22 22 34 21 21 23 22 22 39 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 14 30 31 32 16 17 17 18 20 20 36 37 37 12 13 24 13 24 24 6 11 25 11 25 25 11 14 26 14 26 26 13 15 27 15 27 27 14 28 29 28 29 29 8 18 18 6 7 7 16 19 19 10 18 18 9 33 33 22 34 35 34 35 35 23 38 38 39 40 40 102.0708 110.4039 110.1138 110.161 109.5687 127.9275 126.349 105.3446 105.6179 113.8533 118.6397 120.3173 120.7813 118.8111 103.9846 110.5562 110.9331 104.8251 114.9093 111.2583 107.3112 107.3527 105.529 113.5797 110.131 112.4408 106.1517 111.3221 110.1975 104.0316 112.2263 112.599 104.7553 104.9704 107.3712 115.1226 111.1909 112.6096 111.7158 103.2321 109.4676 111.6455 110.6985 109.8332 130.1076 105.9552 123.9323 121.5826 125.4879 112.8767 110.1796 132.6495 117.171 118.6102 118.8715 122.5173 127.531 116.7126 115.7564 108.8532 106.0588 110.7055 113.1744 111.7394 106.1571 123.4045 115.1385 121.457 122.9459 124.1915 112.8625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 17 17 17 14 14 14 12 12 12 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 36 36 37 37 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 4 4 4 11 11 11 26 26 26 2 2 2 13 13 13 27 27 27 6 6 8 8 7 7 16 16 1 1 34 34 35 35 21 21 38 38 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 17 17 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 6 7 22 34 35 6 11 25 13 15 27 12 13 24 11 14 26 14 28 29 2 11 25 2 11 25 8 18 8 18 1 7 1 7 1 6 16 19 6 18 9 33 10 18 8 33 9 18 9 18 2 6 25 2 6 25 2 6 25 4 14 26 4 14 26 4 14 26 2 15 27 2 15 27 2 15 27 5 28 29 5 28 29 5 28 29 7 19 7 19 9 10 9 10 23 38 23 38 23 38 39 40 39 40 -96.7031 86.1317 81.4929 -156.4327 -41.7011 107.8072 -14.6301 -134.7565 27.729 149.3896 -90.5691 -165.306 82.6691 -41.2512 167.6394 -79.7782 45.8934 64.1886 -175.711 -58.7883 -71.482 47.0014 174.1293 100.3962 -141.1205 -13.9926 -6.0238 174.7645 -179.2473 1.541 7.5472 -174.9578 -179.0886 -1.5937 178.2763 0.8973 0.1368 -179.8706 -178.7013 0.3852 -0.1637 179.8079 -179.5722 0.0915 -0.0704 179.9577 -178.2516 2.0976 -1.7475 178.6017 -120.606 120.9346 -4.978 -4.4875 -122.9469 111.1405 117.9541 -0.5054 -126.4179 -110.6195 131.8273 9.8209 137.8967 20.3434 -101.6629 13.1137 -104.4396 133.5541 -142.9694 102.288 -27.2958 -29.056 -143.7986 86.6175 92.7032 -22.0394 -151.6233 -79.6191 165.349 42.6548 34.9993 -80.0327 157.2731 163.8847 48.8527 -73.8414 -1.1048 178.9013 179.6219 -0.372 -179.8812 -0.2313 0.111 179.7609 110.2488 -69.7611 -7.4053 172.5848 -127.1783 52.8118 179.9447 -0.1789 -0.0447 179.8317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13662 LenP2D= 42742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.26D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00380 0.00452 0.00685 0.00761 0.00871 0.00969 0.01065 0.01222 0.01313 0.01346 0.01675 0.01687 0.01755 0.01814 0.01873 0.01955 0.02052 0.02111 0.02112 0.02138 0.02973 0.02988 0.03124 0.03670 0.03896 0.04014 0.04553 0.04978 0.05045 0.05265 0.05579 0.05711 0.05875 0.06012 0.06094 0.06221 0.06423 0.06670 0.08041 0.08674 0.10375 0.11543 0.11699 0.12742 0.13582 0.13821 0.14483 0.15328 0.15708 0.15992 0.15997 0.16000 0.16001 0.16022 0.16076 0.16411 0.17123 0.18346 0.19476 0.20248 0.20804 0.21943 0.22169 0.23235 0.24504 0.24949 0.24996 0.25010 0.25038 0.25375 0.25483 0.26169 0.27324 0.27676 0.28961 0.29763 0.31288 0.31784 0.32134 0.32270 0.32530 0.32622 0.32663 0.32899 0.33024 0.33201 0.33650 0.33871 0.34016 0.35340 0.35867 0.35919 0.36076 0.38083 0.38626 0.39471 0.40251 0.41283 0.42490 0.43380 0.44798 0.46180 0.46267 0.46934 0.49279 0.50248 0.50726 0.50876 0.51265 0.51411 0.52101 0.56344 0.59137 RFO step: Lambda=-2.16141777D-07. 1 2 0.00141964 0.00000084 0.00000044 0.00000003 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 R42 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 A65 A66 A67 A68 A69 A70 A71 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.41305 3.67068 2.80643 2.84033 2.75630 1.87073 2.76338 1.86943 2.76964 1.87752 2.76351 2.64903 2.68937 2.54219 2.65468 2.58162 2.58483 2.60015 2.58488 2.58418 1.92358 1.92372 2.92475 2.90916 2.09137 2.08466 2.91926 2.09739 2.88785 2.09349 2.08627 2.09650 2.68342 2.69537 2.06746 2.83463 2.08321 2.08303 2.56718 2.07801 2.07029 2.07356 1.71239 1.88515 1.88939 1.91151 1.85887 2.21200 2.20876 1.85368 1.82457 1.95176 2.06477 2.09334 2.07733 2.11240 1.87834 1.99761 1.95321 1.80670 1.94515 1.87841 1.91578 1.86018 1.88833 2.00400 1.86543 1.92777 1.88614 2.00722 1.95073 1.78773 1.91673 1.90725 1.78262 1.85183 1.91435 2.03299 1.91939 1.95129 1.94658 1.85101 1.93868 1.92361 1.91016 1.89244 2.24500 1.83894 2.19918 2.13735 2.18153 1.96428 1.94313 2.30184 2.03822 2.07658 2.07360 2.13300 2.23876 2.02599 2.01844 1.95482 1.81739 1.81471 1.97061 1.97911 1.91431 2.16217 2.03236 2.08865 2.11953 2.12619 2.03744 -1.81127 1.33911 1.40798 -2.74033 -0.73549 2.01466 -0.16558 -2.23889 0.55443 2.69187 -1.48090 -3.03984 1.24588 -0.89706 2.84240 -1.45631 0.73139 0.92053 3.01502 -1.21547 -1.18366 0.91107 3.05550 1.79634 -2.39212 -0.24769 -0.10881 3.02054 -3.11540 0.01395 0.12303 -3.02635 3.12995 -0.01944 -3.13380 0.01582 -0.00644 3.13440 3.13798 0.01098 -0.00025 3.14027 -3.14083 -0.00128 -0.00432 3.13835 -3.12884 0.01487 -0.00371 3.14000 -2.41422 1.74373 -0.36686 -0.29297 -2.41821 1.75439 1.72124 -0.40400 -2.51459 -1.49404 2.66305 0.63800 2.75008 0.62399 -1.40106 0.68888 -1.43721 2.82092 -2.76440 1.51004 -0.73271 -0.72322 -2.73196 1.30847 1.30867 -0.70007 -2.94283 -1.02001 -3.07117 1.13229 0.94957 -1.10160 3.10187 -3.10641 1.12561 -0.95411 -0.00509 3.13713 3.12467 -0.01629 -3.13042 0.00906 0.01039 -3.13332 2.02943 -1.11615 -0.01551 3.12209 -2.20651 0.93109 3.12353 -0.01011 -0.01395 3.13559 -0.00002 -0.00003 0.00005 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00005 -0.00008 -0.00006 -0.00002 -0.00005 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00010 -0.00004 -0.00005 0.00002 -0.00003 -0.00008 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00006 -0.00004 -0.00005 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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0.00023 0.00028 0.00026 0.00019 0.00013 0.00016 0.00041 0.00036 0.00038 0.00018 0.00012 0.00015 -0.00068 -0.00067 -0.00026 -0.00063 -0.00062 -0.00021 -0.00076 -0.00076 -0.00034 0.00003 0.00004 -0.00006 -0.00007 -0.00006 -0.00016 -0.00043 -0.00042 -0.00052 0.00028 0.00030 -0.00019 -0.00017 0.00001 0.00021 -0.00002 0.00019 -0.00039 -0.00036 -0.00043 -0.00041 -0.00014 -0.00012 -0.00012 -0.00001 -0.00014 -0.00003 0.00010 -0.00022 0.00030 -0.00017 0.00029 0.00002 0.00014 0.00000 -0.00004 -0.00009 -0.00017 0.00003 -0.00005 -0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00025 -0.00010 -0.00011 -0.00004 -0.00006 -0.00011 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00005 0.00000 -0.00001 -0.00002 0.00004 -0.00020 -0.00031 -0.00025 -0.00012 0.00024 -0.00016 -0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00005 0.00005 -0.00007 -0.00009 -0.00004 -0.00008 0.00013 0.00016 -0.00003 -0.00004 0.00001 0.00009 -0.00011 0.00008 0.00003 0.00007 0.00002 -0.00006 -0.00009 0.00002 -0.00005 0.00008 0.00032 -0.00016 -0.00001 -0.00013 -0.00005 -0.00004 0.00000 0.00006 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00000 -0.00008 0.00008 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00015 -0.00007 0.00008 -0.00002 -0.00002 -0.00012 -0.00007 0.00004 0.00003 -0.00002 -0.00008 0.00010 0.00041 0.00127 0.00031 0.00033 0.00021 -0.00015 -0.00022 -0.00030 0.00042 0.00025 0.00032 -0.00124 -0.00105 -0.00116 -0.00089 -0.00091 -0.00081 0.00041 0.00043 0.00048 0.00072 0.00070 0.00078 0.00108 0.00107 0.00114 0.00069 0.00015 0.00040 -0.00013 0.00012 -0.00065 0.00044 -0.00032 -0.00016 0.00063 -0.00071 -0.00069 -0.00008 0.00055 -0.00105 0.00128 -0.00058 -0.00021 0.00093 -0.00140 0.00027 -0.00011 0.00020 -0.00018 0.00008 0.00009 0.00012 -0.00009 -0.00008 -0.00006 0.00010 0.00012 0.00014 0.00023 0.00017 0.00022 0.00041 0.00035 0.00040 0.00023 0.00018 0.00022 -0.00058 -0.00057 -0.00024 -0.00055 -0.00054 -0.00021 -0.00068 -0.00067 -0.00034 -0.00015 -0.00011 -0.00021 -0.00024 -0.00020 -0.00030 -0.00052 -0.00048 -0.00058 0.00053 0.00051 0.00002 0.00000 -0.00021 0.00017 -0.00019 0.00019 -0.00029 -0.00028 -0.00029 -0.00028 -0.00009 -0.00009 -0.00010 0.00001 -0.00011 0.00001 3.41315 3.67046 2.80673 2.84016 2.75659 1.87075 2.76352 1.86943 2.76959 1.87743 2.76334 2.64906 2.68931 2.54211 2.65468 2.58163 2.58482 2.60014 2.58487 2.58419 1.92358 1.92372 2.92477 2.90891 2.09127 2.08455 2.91922 2.09733 2.88775 2.09354 2.08625 2.09646 2.68340 2.69536 2.06746 2.83467 2.08322 2.08305 2.56723 2.07801 2.07029 2.07354 1.71243 1.88495 1.88908 1.91126 1.85875 2.21224 2.20861 1.85364 1.82451 1.95175 2.06478 2.09334 2.07727 2.11245 1.87827 1.99752 1.95317 1.80662 1.94528 1.87857 1.91575 1.86013 1.88834 2.00409 1.86532 1.92784 1.88617 2.00728 1.95075 1.78767 1.91664 1.90727 1.78257 1.85191 1.91468 2.03283 1.91938 1.95116 1.94654 1.85097 1.93867 1.92368 1.91013 1.89250 2.24500 1.83892 2.19919 2.13735 2.18145 1.96436 1.94316 2.30181 2.03822 2.07661 2.07359 2.13298 2.23876 2.02596 2.01846 1.95497 1.81733 1.81479 1.97059 1.97909 1.91419 2.16210 2.03240 2.08868 2.11951 2.12611 2.03754 -1.81085 1.34038 1.40829 -2.74000 -0.73529 2.01451 -0.16579 -2.23919 0.55484 2.69212 -1.48058 -3.04108 1.24483 -0.89822 2.84151 -1.45722 0.73057 0.92094 3.01546 -1.21498 -1.18294 0.91177 3.05628 1.79742 -2.39106 -0.24654 -0.10813 3.02069 -3.11500 0.01382 0.12315 -3.02699 3.13039 -0.01976 -3.13395 0.01645 -0.00715 3.13371 3.13790 0.01154 -0.00130 3.14155 -3.14141 -0.00149 -0.00339 3.13695 -3.12857 0.01476 -0.00351 3.13982 -2.41414 1.74382 -0.36675 -0.29307 -2.41829 1.75433 1.72134 -0.40389 -2.51445 -1.49381 2.66322 0.63821 2.75049 0.62434 -1.40067 0.68911 -1.43704 2.82114 -2.76498 1.50947 -0.73295 -0.72377 -2.73250 1.30826 1.30800 -0.70074 -2.94316 -1.02016 -3.07129 1.13208 0.94933 -1.10180 3.10157 -3.10694 1.12512 -0.95469 -0.00457 3.13764 3.12469 -0.01629 -3.13063 0.00923 0.01020 -3.13313 2.02915 -1.11643 -0.01580 3.12181 -2.20660 0.93101 3.12343 -0.01010 -0.01406 3.13560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.006176 0.001420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.921343e-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 R42 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 18 20 21 21 21 22 22 23 23 17 21 12 14 11 30 13 31 15 32 12 16 17 17 18 16 20 19 20 19 36 37 12 13 24 25 14 26 15 27 28 29 18 19 33 22 34 35 23 38 39 40 1.8061 1.9424 1.4851 1.503 1.4586 0.9899 1.4623 0.9893 1.4656 0.9935 1.4624 1.4018 1.4232 1.3453 1.4048 1.3661 1.3678 1.3759 1.3679 1.3675 1.0179 1.018 1.5477 1.5395 1.1067 1.1032 1.5448 1.1099 1.5282 1.1078 1.104 1.1094 1.42 1.4263 1.0941 1.5 1.1024 1.1023 1.3585 1.0996 1.0956 1.0973 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A65 A66 A67 A68 A69 A70 A71 17 12 11 13 15 12 12 16 17 16 19 19 19 36 3 3 3 12 12 13 2 2 2 6 6 11 4 4 4 11 11 14 2 2 2 13 13 15 5 5 5 14 14 28 6 6 8 1 1 6 7 7 16 9 9 10 8 8 9 1 1 1 22 22 34 21 21 23 22 22 39 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 21 14 30 31 32 16 17 17 18 20 20 36 37 37 12 13 24 13 24 24 6 11 25 11 25 25 11 14 26 14 26 26 13 15 27 15 27 27 14 28 29 28 29 29 8 18 18 6 7 7 16 19 19 10 18 18 9 33 33 22 34 35 34 35 35 23 38 38 39 40 40 98.1125 108.0109 108.2539 109.5215 106.5053 126.7382 126.5528 106.2079 104.5399 111.8276 118.3023 119.9394 119.0221 121.0316 107.6209 114.4546 111.9109 103.5162 111.449 107.6251 109.7661 106.5802 108.1933 114.8209 106.8811 110.4528 108.0679 115.005 111.7685 102.4294 109.8207 109.2773 102.1368 106.1023 109.6843 116.4815 109.973 111.8005 111.5311 106.0552 111.0779 110.215 109.4442 108.4286 128.6289 105.3634 126.0036 122.4612 124.9924 112.5448 111.3332 131.8856 116.7812 118.9795 118.8085 122.2119 128.2713 116.0809 115.6478 112.003 104.1289 103.9753 112.9077 113.3946 109.6818 123.8831 116.4458 119.6708 121.44 121.8218 116.7367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 17 17 17 14 14 14 12 12 12 30 30 30 31 31 31 32 32 32 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 36 36 37 37 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 4 4 4 11 11 11 26 26 26 2 2 2 13 13 13 27 27 27 6 6 8 8 7 7 16 16 1 1 34 34 35 35 21 21 38 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 17 17 21 21 21 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 6 7 22 34 35 6 11 25 13 15 27 12 13 24 11 14 26 14 28 29 2 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2351999999998 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990047 0.000000 4.715764 3.340750 0.000000 6.765106 3.566437 3.308419 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0.1395 0.7976 0.8390 -126.6071 -139.5532 -142.5147 3.6924 -5.0842 0.7434 9.6179 -3.3282 -6.2897 3.6924 -5.0842 0.7434 86.8545 -17.8909 77.3690 -65.9980 -64.5778 28.4337 67.3099 -17.9507 20.7588 -19.1955 -3836.9062 -4469.3353 -1075.5462 -204.0479 -319.7461 -125.2768 -134.6019 -332.4616 -143.7796 -1247.3328 -895.7725 -1062.6731 -133.5672 -82.4178 -97.1778 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 0 322.2351999999998 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118084 0.000000 4.602014 3.568879 0.000000 6.914589 3.698871 3.186819 0.000000 6.365800 2.836967 4.967645 4.006650 0.000000 2.836643 2.411018 3.332484 4.698962 5.201235 0.000000 2.803299 4.435551 5.323456 6.923336 7.232811 2.302866 0.000000 5.279408 3.423081 4.416832 4.263342 5.860579 2.494478 3.647059 0.000000 6.324864 5.556507 6.569653 6.650402 8.106217 4.108946 3.772726 2.461656 0.000000 5.888795 6.590973 7.576868 8.430113 9.349478 4.689576 3.095189 4.237628 2.363572 0.000000 4.562363 2.431606 1.458570 2.429957 4.177085 2.536574 4.771634 3.209499 5.547790 6.798987 0.000000 3.286227 1.485098 2.426842 3.689097 3.956936 1.462386 3.703913 3.133501 5.247034 6.112136 1.547709 0.000000 5.633099 2.371054 2.521199 1.462315 3.027512 3.652129 5.949189 3.891941 6.352231 7.846158 1.539462 2.424683 0.000000 5.515855 1.503039 3.704609 2.536639 2.475363 3.406125 5.548850 3.451782 5.791591 7.280242 2.404186 2.417644 1.544806 0.000000 6.467788 2.422519 4.930681 3.390800 1.465628 4.721059 6.741236 4.804484 6.999932 8.465704 3.800649 3.684916 2.612880 1.528186 0.000000 3.998282 3.144399 4.167798 4.891503 5.908559 1.401804 2.332651 1.366136 2.729939 3.700221 3.163365 2.560480 4.160734 3.745356 5.103427 0.000000 1.806106 3.447219 4.256082 6.074835 6.162722 1.423151 1.345271 3.599301 4.527159 4.349671 3.793564 2.577382 4.957700 4.681016 5.852921 2.259227 0.000000 3.941480 4.270183 5.266565 6.303536 7.089447 2.244155 1.404797 2.482630 2.412272 2.446191 4.458455 3.670323 5.543312 5.070404 6.337973 1.420005 2.175342 0.000000 5.311961 5.394984 6.406956 7.072632 8.133496 3.579882 2.585226 2.870745 1.375940 1.367488 5.528494 4.935089 6.521781 5.976123 7.207380 2.424056 3.584791 1.426328 0.000000 6.237365 4.688312 5.677070 5.355737 7.062091 3.626861 4.096276 1.367834 1.367859 3.603193 4.535726 4.467820 5.175612 4.661375 5.894297 2.264261 4.454930 2.712181 2.355619 0.000000 1.942442 4.370846 6.047459 7.804866 6.326123 3.785290 3.474387 5.973181 6.827139 6.240664 5.692636 4.184006 6.421802 5.872102 6.473076 4.752683 2.832887 4.567661 5.796999 6.827788 0.000000 2.864682 3.585842 5.907438 7.186921 5.090412 3.893276 4.290615 5.896740 7.098005 6.940110 5.380267 3.870244 5.759014 5.035007 5.345842 4.892609 3.455263 5.062141 6.290543 6.866071 1.500020 0.000000 3.901896 4.376228 6.670580 7.851425 5.143947 5.113833 5.636557 7.090039 8.402460 8.277200 6.241840 4.830195 6.402195 5.702792 5.699986 6.166509 4.754752 6.412981 7.634596 8.105505 2.523425 1.358493 0.000000 5.061610 3.028642 2.134702 2.490239 4.956392 2.625702 4.659071 2.477785 4.764639 6.229423 1.106706 2.207464 2.150925 2.799219 4.295089 2.745561 3.948797 4.064571 4.925529 3.694015 6.226914 6.036369 7.023356 0.000000 2.685783 2.108434 2.440830 4.363274 4.122900 2.071822 3.954533 4.172090 6.137087 6.706796 2.192164 1.103155 3.021846 3.203299 4.230078 3.407356 2.645718 4.280343 5.647435 5.474874 3.719449 3.467006 4.295022 3.052772 0.000000 5.724816 2.723888 2.640880 2.138697 2.580175 4.240984 6.526127 4.906489 7.350834 8.694837 2.181860 2.830387 1.109889 2.179535 2.738341 4.996779 5.392874 6.317145 7.406787 6.223324 6.471196 5.708124 6.144460 3.059348 3.043207 0.000000 5.933711 2.146662 4.192503 2.692084 3.443505 3.453442 5.419940 2.720753 4.980293 6.696035 2.759611 2.876150 2.186974 1.107830 2.195471 3.354767 4.788626 4.681771 5.366164 3.777415 6.293701 5.579259 6.389970 2.706715 3.861894 3.092378 0.000000 7.473594 3.399432 5.394651 3.204854 2.064433 5.562586 7.635595 5.289759 7.495751 9.166139 4.303376 4.515405 2.905513 2.172586 1.104005 5.810113 6.786055 7.106818 7.870009 6.292262 7.564321 6.449299 6.772853 4.675954 5.112692 3.048975 2.569239 0.000000 6.613104 2.693181 5.754991 4.329974 2.132703 4.916411 6.685277 4.897694 6.841361 8.226992 4.528760 4.128486 3.547717 2.166779 1.109421 5.168731 5.930818 6.264130 7.039478 5.843543 6.326823 5.134803 5.481155 4.922949 4.707970 3.771626 2.497781 1.795556 0.000000 5.542243 4.325902 0.989949 2.984380 5.474233 4.123758 6.077423 4.783450 6.921576 8.092893 2.002991 3.289967 2.791967 4.170496 5.371282 4.752942 5.107892 5.885219 6.902621 5.958537 7.027082 6.882868 7.632348 2.343737 3.420297 2.954672 4.554584 5.655636 6.270167 0.000000 7.642203 4.210949 3.928900 0.989260 3.823899 5.539850 7.794154 5.121438 7.498909 9.321753 3.282341 4.425680 2.020842 2.917783 3.323960 5.774797 6.902246 7.193806 7.958798 6.179144 8.419816 7.666798 8.196993 3.466047 5.014039 2.315397 3.180520 2.868500 4.321479 3.695527 0.000000 5.498074 2.365644 4.709420 4.393495 0.993538 4.648812 6.567904 5.686336 7.855406 8.875766 3.985146 3.445285 3.162705 2.572732 1.990623 5.509518 5.451984 6.585628 7.721120 6.924267 5.386296 4.143546 4.187798 4.851007 3.444316 2.706286 3.593492 2.872961 2.429411 5.365892 4.401940 0.000000 7.256647 5.281805 6.207478 5.360708 7.367096 4.553592 5.189533 2.093740 2.088895 4.450823 5.029327 5.193973 5.449127 4.955933 6.085961 3.258937 5.496306 3.805888 3.323980 1.094053 7.829787 7.757239 8.945401 4.108261 6.253631 6.543175 3.945347 6.301199 6.044058 6.353636 6.104757 7.370420 0.000000 2.456371 5.350122 6.766228 8.722772 7.086113 4.778999 4.311620 7.036742 7.821935 7.040481 6.578264 5.113738 7.317937 6.851519 7.383933 5.786192 3.733952 5.520326 6.722749 7.881979 1.102390 2.180056 2.688881 7.168996 4.497699 7.261051 7.338816 8.478735 7.256433 7.746727 9.314428 6.112155 8.899499 0.000000 2.454040 4.702366 6.551258 8.150025 6.891127 3.824077 2.955783 5.735073 6.213605 5.401545 6.051799 4.545029 6.838091 6.158351 6.826246 4.499753 2.752055 4.040645 5.112256 6.398375 1.102292 2.185900 3.303577 6.412913 4.311769 7.046631 6.396844 7.902215 6.562188 7.501111 8.817394 6.006809 7.422597 1.802451 0.000000 5.469947 6.794789 7.735482 8.909843 9.585791 4.788355 2.806354 4.845705 3.288262 1.017913 7.075315 6.245432 8.198769 7.658792 8.829168 4.053890 4.146244 2.655789 2.072584 4.423846 5.772547 6.649464 7.968748 6.626800 6.687727 8.960484 7.197749 9.612021 8.592015 8.323738 9.809229 9.020255 5.349769 6.461145 4.890158 0.000000 6.906174 7.398754 8.390544 9.033401 10.103574 5.591090 4.109963 4.795166 2.547368 1.017989 7.570920 6.980643 8.562580 7.969859 9.131035 4.487223 5.346988 3.357135 2.063264 3.907096 7.215792 7.875163 9.201029 6.912213 7.637457 9.465462 7.287455 9.764974 8.854014 8.842490 9.913162 9.685582 4.563521 8.012360 6.344121 1.772235 0.000000 3.168633 2.670597 5.460666 6.356201 4.379018 3.279649 4.019540 5.010260 6.337798 6.481664 4.703998 3.211695 4.971857 4.080471 4.416151 4.150809 3.191140 4.504979 5.687858 5.991319 2.220010 1.099635 2.129238 5.288324 3.096232 5.051433 4.550713 5.516745 4.150458 6.397541 6.835666 3.510574 6.821512 3.138548 2.587666 6.346040 7.376970 0.000000 4.778503 4.333437 6.893947 7.677600 4.522209 5.558158 6.364157 7.314787 8.780746 8.891704 6.371292 5.068673 6.264904 5.474091 5.187492 6.558211 5.446109 6.970266 8.154218 8.358176 3.521910 2.144376 1.095552 7.188681 4.629780 5.935145 6.216188 6.209858 4.917391 7.810612 7.901102 3.636676 9.104239 3.781485 4.221887 8.680318 9.779901 2.474398 0.000000 4.189725 5.369456 7.322869 8.764362 6.075919 5.890909 6.190604 8.007627 9.228726 8.895666 7.057957 5.660089 7.304341 6.717829 6.734461 6.995935 5.345254 7.124445 8.359538 9.011540 2.790948 2.149768 1.097281 7.867399 4.990536 6.976662 7.430296 7.795877 6.555381 8.291571 9.115102 5.113238 9.894934 2.496772 3.627256 8.481121 9.837467 3.117874 1.867060 0.000000 0.2629971 0.2044914 0.1441839 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13572 LenP2D= 42233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.23D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1476.43346797512 -1476.41785100324 0.015616971880 -1476.72434166654 -0.306490663291 -1476.71514876478 0.009192901754 -1476.79607259900 -0.080923834216 -1476.80448687058 -0.008414271584 -1476.80522050617 -0.000733635585 -1476.80535746568 -0.000136959514 -1476.80537083649 -0.000013370811 -1476.80540211166 -0.000031275165 -1476.80540221696 -0.000000105301 -1476.80540271376 -0.000000496802 -1476.80540307591 -0.000000362154 -1476.80540310021 -0.000000024297 -1476.80540310143 -0.000000001225 -1476.80540310167 -0.000000000230 -1476.80540310171 -0.000000000045 -1476.80540310170 0.000000000006 -1476.80540310 18 1.471667092280e+03 -7.897872326816e+03 2.734587782997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.64977201e-02 5.48849549e-02 3.13788311e-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 40 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008051103 0.010267924 -0.042797082 -0.005170563 0.016987549 0.012104851 0.000686741 0.015103505 -0.024106057 0.017901161 -0.020148153 -0.005580742 0.010788298 0.021734757 -0.007842731 -0.012124226 -0.005616636 -0.007408995 -0.006585252 -0.011703930 0.001818368 0.002381442 0.012561983 -0.002339823 -0.002665003 0.000034494 -0.000592801 0.002011351 0.004584997 -0.001526001 -0.004220062 0.006135986 0.005597780 -0.008364882 -0.004779281 -0.003606580 -0.009772580 -0.008196088 0.005309231 0.002501678 -0.003092669 0.012045738 0.005545613 -0.010749820 0.010024811 -0.005746444 -0.016858393 0.000833244 0.022029372 -0.014963178 0.007685379 0.011917219 0.010662313 0.000589009 0.005916277 -0.001358864 0.001981101 -0.003465910 -0.003146023 0.000311565 -0.020657703 0.009568782 0.024839472 -0.003152088 -0.017184997 0.007158280 0.007848194 0.021629202 0.005727967 -0.000711789 0.003313307 0.009947540 0.001870197 -0.017072761 -0.002491659 -0.010215851 0.000846400 0.000617985 0.007032191 0.002643982 -0.003222851 -0.004832309 -0.003549454 0.000671045 -0.001761779 -0.006682549 0.002027928 0.004087771 -0.000458848 -0.003224489 0.006422587 -0.000208480 0.003909537 -0.003505529 0.002249362 -0.002254895 -0.005139661 0.004337465 -0.001786961 0.005205951 -0.001208276 -0.000185997 0.002895896 -0.001293535 -0.005225341 -0.005848389 0.006397902 -0.002312571 0.003720250 -0.008533949 0.002867649 0.001879532 0.002618349 0.000668363 0.010625952 0.000586251 0.005686035 -0.011276552 0.004541374 -0.005917301 0.042797082 0.009556781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1476.83241443026 -1476.83242489124 -0.000010460971 -1476.83242448081 0.000000410428 -1476.83242504836 -0.000000567557 -1476.83242507060 -0.000000022239 -1476.83242507776 -0.000000007155 -1476.83242507823 -0.000000000467 -1476.83242507838 -0.000000000157 -1476.83242507834 0.000000000037 -1476.83242508 9 1.470973658084e+03 -7.833459573936e+03 2.702606839492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 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 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 -88.103093 -18.789551 -18.781148 -18.773375 -18.763572 -14.076603 -14.032094 -14.016170 -14.010466 -14.003766 -10.006846 -10.002925 -10.000436 -9.985054 -9.968492 -9.967165 -9.964225 -9.960108 -9.955235 -9.946712 -9.942882 -9.919053 -9.906799 -7.703873 -5.727475 -5.722629 -5.712271 -0.981864 -0.959545 -0.947188 -0.939359 -0.928561 -0.910649 -0.870097 -0.835186 -0.800720 -0.754786 -0.719671 -0.718838 -0.706204 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22.564770 22.578299 22.586880 22.603403 22.654116 22.683506 22.711443 31.442158 31.492890 31.522744 31.540858 31.564664 41.470338 41.489965 41.531119 41.557021 191.748600 121.096026 29.117346 29.118187 29.118032 29.118997 22.043823 22.045819 22.046610 22.045683 22.046296 15.958947 15.955995 15.955757 15.952468 15.956340 15.957275 15.957685 15.957258 15.958593 15.950704 15.957183 15.957130 15.957059 18.393135 17.452897 17.460630 17.474013 2.048275 2.069845 2.477489 2.594447 2.566645 1.867434 1.961641 2.101548 2.123905 1.735156 1.741858 1.892770 1.778531 1.915289 1.681497 1.642103 1.699888 1.909470 1.841951 1.605030 1.624567 1.440109 1.368522 1.431969 1.659433 1.625277 1.669111 1.681071 1.506506 1.571018 1.155971 1.426620 1.409504 1.450986 1.415882 1.423364 1.397544 1.532764 1.478908 1.515989 1.548537 1.511780 1.438739 1.453576 1.518888 1.871550 1.704565 2.064994 2.084788 2.084028 1.970385 1.872574 1.736919 1.978553 1.777522 1.872525 1.908826 2.204559 2.217092 1.930113 1.942672 1.743866 1.804125 1.681960 1.913106 1.876014 1.895178 2.456975 1.633822 1.814251 1.683344 1.459151 1.782758 1.699144 1.667066 2.161338 1.390490 1.427129 1.980219 1.431118 1.657688 1.492111 1.391737 1.801059 1.801952 1.650361 1.500624 2.041264 1.812936 1.763032 1.765774 1.861642 1.436697 1.560293 1.608860 1.899266 1.467610 1.643629 2.025362 1.713370 1.592171 1.532840 1.502811 1.471759 1.829574 1.806913 1.511901 1.671552 1.623559 1.713998 1.466267 1.564229 1.495976 1.559827 1.764298 1.802083 1.648580 1.964712 1.724876 1.871693 2.250989 1.928063 1.813360 1.878875 1.633061 2.122152 2.110336 1.922013 2.546796 2.235054 2.286306 1.977616 2.127949 2.225090 2.049739 1.957989 2.238143 2.504945 2.068621 2.132483 2.087869 2.489569 2.323111 2.143629 2.170295 2.320453 2.670273 3.156400 2.391165 2.647803 2.558234 2.624727 2.362303 2.321347 2.479823 2.433002 2.261628 2.276260 2.342947 2.442022 2.271840 2.337560 2.373032 2.416587 2.439421 2.483420 2.681912 2.609037 2.663052 2.733389 2.807710 2.704698 2.911093 2.863462 3.046191 2.765316 2.958385 2.815778 2.860209 2.780662 2.816614 2.891680 2.838251 2.912873 2.896932 2.837950 2.768242 2.707099 2.949827 2.790791 2.862095 2.866400 2.789544 2.664502 2.803306 2.873215 2.745511 2.770750 2.767063 2.758230 2.816929 2.982966 2.829551 2.870554 2.969598 3.298187 3.161150 3.385903 2.997029 3.938160 3.976730 4.054114 3.537972 4.264048 4.746344 4.571277 5.113840 5.236520 13.875843 13.838276 13.874770 29.794648 57.403293 57.402181 57.413942 57.401288 57.396689 57.412346 57.402366 57.399937 57.396175 57.390141 57.376067 57.392044 57.395675 80.071578 80.071925 80.071694 80.069471 80.069354 105.852463 105.850858 105.843958 105.842716 495.319166 1.470973658084D+03 PT5294.500S 2018-03-26T13:09:17.000+02:00 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 40 S O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.349619 -0.277759 -0.445530 -0.428069 -0.430344 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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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22729 0.97864 1.00655 1.08994 0.83679 1.80688 1.79242 1.79516 0.20927 0.21172 0.21193 0.81169 0.62416 0.65057 0.76112 0.39038 0.57926 1.13243 0.85929 0.94503 0.93561 1.07164 1.28500 1.03671 0.31282 0.44013 0.27489 1.13234 0.85946 0.94541 0.91543 1.16271 1.25743 1.02163 0.38247 0.47032 0.29398 1.13234 0.85946 0.94544 0.91555 0.97468 1.17420 1.29088 0.22257 0.41967 0.50187 1.13236 0.85949 0.94739 0.90526 1.11415 1.02605 1.29564 0.34327 0.31955 0.49426 1.15923 0.83090 0.83066 0.71695 0.98616 0.98648 1.10843 0.06235 0.07893 0.37891 1.15982 0.83024 0.88678 0.77722 1.12076 0.89305 0.89084 0.28192 -0.09882 0.24893 1.15973 0.83029 0.88233 0.75777 1.09719 0.93963 0.89805 0.25679 -0.01656 0.26070 1.15972 0.83039 0.88416 0.73007 0.91207 1.11255 0.91370 -0.07812 0.29665 0.29414 1.15906 0.83134 0.82122 0.73970 0.97730 1.01439 1.16419 0.19389 0.23152 0.47688 1.17438 0.81399 0.73862 0.59241 0.87068 0.94958 0.74817 0.06271 0.18436 0.03916 1.17445 0.81399 0.74972 0.58158 0.86227 0.90324 0.76683 0.02156 0.16275 0.01929 1.17441 0.81402 0.74177 0.55834 0.77688 0.89481 0.88888 0.06189 0.14426 0.10436 1.17447 0.81395 0.74890 0.56125 0.69339 0.94903 0.90257 0.03158 0.18350 0.02273 1.17439 0.81419 0.74171 0.63281 0.96528 0.71832 0.91191 0.22900 0.04866 0.12673 1.17427 0.81399 0.76746 0.25948 0.92683 0.83427 0.83493 0.10068 -0.04188 0.16333 1.17439 0.81411 0.76215 0.52478 0.79985 0.89670 0.84605 0.20551 0.07191 0.20058 1.17418 0.81398 0.75196 0.36367 0.87778 0.89897 0.87189 0.15270 -0.02218 0.21446 1.17440 0.81401 0.77659 0.26654 0.85676 0.90393 0.78955 -0.05876 0.17491 0.16802 1.17447 0.81421 0.78228 0.47665 0.90386 0.87211 0.77868 0.18098 0.19608 0.20506 1.17439 0.81414 0.72317 0.82722 0.88357 0.94429 0.79892 0.17314 0.27696 0.12734 1.17449 0.81421 0.76501 0.42326 0.84713 0.93182 0.79488 0.08603 -0.01109 0.10772 1.17447 0.81430 0.75754 0.58561 0.85579 0.91784 0.82771 0.28314 0.10976 0.24715 0.50788 0.18901 0.50698 0.23440 0.50829 0.23940 0.50795 0.22514 0.51373 0.27730 0.51232 0.26750 0.48471 0.15629 0.48727 0.16200 0.48087 0.16421 0.51548 0.23818 0.50909 0.23161 0.50482 0.19922 0.48637 0.16735 0.48633 0.17822 0.51122 0.23573 0.51251 0.26367 0.51224 0.26770 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 40 S O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.275143 -0.293574 -0.441180 -0.436684 -0.437424 -0.139010 0.009256 -0.065925 -0.055331 -0.609498 -0.174069 -0.055676 -0.159621 -0.081380 -0.363006 0.166626 -0.296019 -0.097406 0.134058 -0.384367 -0.743147 0.066550 -0.573324 0.303110 0.258618 0.252304 0.266917 0.208971 0.220174 0.359003 0.350731 0.354918 0.246341 0.259297 0.295954 0.346282 0.335459 0.253056 0.223814 0.220058 0.00000 -2.49484492e-01 -6.01236094e-02 4.71423558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6341 -0.1528 1.1982 1.3643 -121.3444 -141.2674 -146.9648 2.4328 -4.1086 0.8738 15.1812 -4.7419 -10.4393 2.4328 -4.1086 0.8738 88.3060 -32.9196 100.7159 -75.9991 -50.9448 29.5079 59.8516 -24.6018 19.8495 -16.6000 -3892.2704 -4419.6520 -1328.6489 -43.8631 -256.2405 -257.2733 -135.9288 -300.2744 -112.8995 -1269.4660 -993.7198 -1057.1746 -121.4375 -101.7788 -122.5001 0 -1476.8324251 4.031E-9 3.56E-5 11.2868144,-3.5254625,-7.7613519,1.8086992,-3.0546182,0.6496739 C01 [X(C13H17N5O4S1)] -0.2494845 -0.0601236 0.4714236 @ -0.000007931 -0.000003257 0.000003525 0.000020732 0.000028310 0.000076726 -0.000023336 0.000044508 -0.000077532 -0.000002478 -0.000016544 -0.000005292 -0.000044401 -0.000006919 -0.000025899 0.000013084 0.000019919 0.000011027 0.000014520 0.000029502 -0.000078137 -0.000021217 0.000011483 0.000058250 0.000012714 0.000024714 0.000037223 0.000007295 0.000001931 -0.000016116 0.000096914 -0.000079676 0.000091179 -0.000036276 0.000052402 -0.000078791 -0.000009313 0.000016519 -0.000043061 -0.000087246 0.000030277 0.000024837 -0.000004704 -0.000018920 -0.000040555 0.000001428 -0.000002098 -0.000033203 0.000026313 -0.000024328 0.000088030 0.000003332 -0.000009008 0.000021557 -0.000007078 0.000027963 0.000059603 0.000032167 -0.000054444 -0.000160932 0.000019439 -0.000021462 -0.000005540 0.000016114 -0.000002120 0.000000309 0.000005533 0.000002983 -0.000011026 0.000000684 0.000040944 0.000005418 -0.000006370 -0.000055518 0.000008804 -0.000020218 -0.000022366 0.000003929 0.000038409 -0.000019135 0.000019592 -0.000012942 0.000020947 -0.000004021 -0.000011170 0.000002122 -0.000032938 0.000004209 -0.000005809 0.000032700 -0.000025387 0.000015252 -0.000013505 0.000063287 -0.000035435 0.000040395 -0.000007140 0.000026335 0.000061197 -0.000016398 -0.000014874 -0.000018458 -0.000019111 0.000002308 -0.000004000 -0.000008828 -0.000002368 -0.000006728 -0.000000573 -0.000006247 0.000003976 0.000004737 -0.000007345 0.000002546 -0.000001246 0.000006656 0.000004148 -0.000007549 0.000002799 0.000000762 322.2351999999998 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000282735 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H17N5O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2351999999998 0 1 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16886.inp" -scrdir="/scratch/" chk=000282735-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 000282735 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 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000256 0.000058 0.111896 0.027257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2183.0466203967 272 632 272 89 89 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 40 40 40 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 0 322.2351999999998 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118084 0.000000 4.602014 3.568879 0.000000 6.914590 3.698871 3.186820 0.000000 6.365801 2.836968 4.967646 4.006651 0.000000 2.836643 2.411018 3.332484 4.698962 5.201236 0.000000 2.803298 4.435551 5.323455 6.923336 7.232811 2.302865 0.000000 5.279407 3.423082 4.416832 4.263342 5.860580 2.494478 3.647058 0.000000 6.324864 5.556508 6.569653 6.650402 8.106218 4.108946 3.772727 2.461656 0.000000 5.888794 6.590973 7.576868 8.430113 9.349479 4.689576 3.095190 4.237628 2.363572 0.000000 4.562363 2.431607 1.458570 2.429957 4.177086 2.536575 4.771634 3.209499 5.547791 6.798988 0.000000 3.286227 1.485099 2.426843 3.689097 3.956937 1.462387 3.703912 3.133501 5.247034 6.112137 1.547710 0.000000 5.633099 2.371054 2.521199 1.462315 3.027512 3.652128 5.949188 3.891941 6.352231 7.846158 1.539462 2.424683 0.000000 5.515856 1.503039 3.704610 2.536639 2.475363 3.406126 5.548850 3.451783 5.791592 7.280243 2.404186 2.417645 1.544806 0.000000 6.467789 2.422518 4.930682 3.390800 1.465629 4.721059 6.741236 4.804484 6.999932 8.465704 3.800650 3.684916 2.612880 1.528186 0.000000 3.998282 3.144399 4.167798 4.891503 5.908559 1.401805 2.332651 1.366135 2.729939 3.700220 3.163365 2.560481 4.160733 3.745357 5.103427 0.000000 1.806105 3.447219 4.256082 6.074835 6.162723 1.423150 1.345271 3.599300 4.527159 4.349671 3.793565 2.577382 4.957700 4.681017 5.852921 2.259227 0.000000 3.941480 4.270184 5.266565 6.303536 7.089447 2.244155 1.404797 2.482630 2.412273 2.446192 4.458456 3.670323 5.543312 5.070405 6.337974 1.420005 2.175342 0.000000 5.311960 5.394984 6.406955 7.072632 8.133497 3.579882 2.585226 2.870745 1.375940 1.367488 5.528494 4.935089 6.521781 5.976123 7.207380 2.424055 3.584792 1.426328 0.000000 6.237365 4.688312 5.677070 5.355737 7.062092 3.626862 4.096276 1.367834 1.367859 3.603193 4.535727 4.467820 5.175612 4.661375 5.894297 2.264261 4.454930 2.712182 2.355619 0.000000 1.942441 4.370847 6.047459 7.804866 6.326124 3.785290 3.474387 5.973182 6.827140 6.240664 5.692636 4.184005 6.421802 5.872102 6.473077 4.752683 2.832887 4.567661 5.796999 6.827789 0.000000 2.864682 3.585841 5.907438 7.186921 5.090412 3.893276 4.290614 5.896739 7.098005 6.940109 5.380267 3.870244 5.759014 5.035007 5.345842 4.892609 3.455262 5.062141 6.290543 6.866071 1.500020 0.000000 3.901895 4.376228 6.670580 7.851425 5.143947 5.113833 5.636557 7.090039 8.402460 8.277199 6.241840 4.830194 6.402195 5.702791 5.699987 6.166509 4.754751 6.412981 7.634596 8.105506 2.523425 1.358493 0.000000 5.061610 3.028642 2.134702 2.490239 4.956393 2.625702 4.659070 2.477785 4.764640 6.229423 1.106706 2.207464 2.150925 2.799220 4.295090 2.745561 3.948797 4.064571 4.925528 3.694015 6.226915 6.036368 7.023355 0.000000 2.685784 2.108434 2.440830 4.363274 4.122900 2.071822 3.954532 4.172090 6.137087 6.706795 2.192164 1.103154 3.021845 3.203299 4.230078 3.407356 2.645718 4.280343 5.647435 5.474874 3.719449 3.467006 4.295022 3.052771 0.000000 5.724817 2.723888 2.640881 2.138697 2.580175 4.240985 6.526127 4.906489 7.350834 8.694837 2.181860 2.830388 1.109890 2.179535 2.738341 4.996780 5.392874 6.317145 7.406787 6.223325 6.471197 5.708124 6.144460 3.059348 3.043207 0.000000 5.933711 2.146662 4.192503 2.692084 3.443506 3.453443 5.419939 2.720753 4.980293 6.696035 2.759612 2.876150 2.186974 1.107830 2.195471 3.354767 4.788626 4.681771 5.366163 3.777415 6.293701 5.579259 6.389970 2.706716 3.861894 3.092378 0.000000 7.473594 3.399432 5.394652 3.204855 2.064433 5.562586 7.635595 5.289760 7.495752 9.166139 4.303377 4.515405 2.905513 2.172586 1.104004 5.810113 6.786055 7.106818 7.870009 6.292262 7.564321 6.449299 6.772852 4.675954 5.112691 3.048976 2.569240 0.000000 6.613104 2.693181 5.754992 4.329974 2.132703 4.916412 6.685277 4.897694 6.841362 8.226992 4.528760 4.128486 3.547718 2.166779 1.109421 5.168731 5.930818 6.264131 7.039478 5.843544 6.326823 5.134803 5.481155 4.922949 4.707969 3.771626 2.497782 1.795556 0.000000 5.542244 4.325902 0.989950 2.984379 5.474233 4.123758 6.077423 4.783450 6.921576 8.092893 2.002991 3.289968 2.791967 4.170496 5.371282 4.752943 5.107893 5.885219 6.902621 5.958537 7.027082 6.882868 7.632348 2.343737 3.420297 2.954672 4.554584 5.655637 6.270167 0.000000 7.642203 4.210948 3.928900 0.989260 3.823899 5.539851 7.794153 5.121438 7.498909 9.321753 3.282341 4.425681 2.020842 2.917783 3.323960 5.774798 6.902246 7.193806 7.958798 6.179144 8.419816 7.666798 8.196993 3.466048 5.014039 2.315396 3.180520 2.868501 4.321479 3.695527 0.000000 5.498074 2.365644 4.709420 4.393496 0.993539 4.648812 6.567904 5.686336 7.855407 8.875766 3.985146 3.445285 3.162705 2.572732 1.990624 5.509518 5.451983 6.585628 7.721121 6.924268 5.386296 4.143546 4.187797 4.851007 3.444316 2.706287 3.593492 2.872961 2.429411 5.365892 4.401940 0.000000 7.256647 5.281805 6.207478 5.360708 7.367097 4.553592 5.189533 2.093740 2.088895 4.450823 5.029327 5.193973 5.449127 4.955934 6.085961 3.258936 5.496306 3.805889 3.323980 1.094053 7.829787 7.757239 8.945400 4.108261 6.253631 6.543176 3.945347 6.301199 6.044059 6.353636 6.104757 7.370421 0.000000 2.456370 5.350122 6.766228 8.722772 7.086114 4.778999 4.311620 7.036742 7.821935 7.040481 6.578264 5.113738 7.317937 6.851520 7.383933 5.786192 3.733951 5.520326 6.722749 7.881979 1.102389 2.180056 2.688881 7.168996 4.497699 7.261051 7.338816 8.478734 7.256433 7.746728 9.314428 6.112155 8.899499 0.000000 2.454040 4.702366 6.551258 8.150026 6.891127 3.824077 2.955784 5.735073 6.213606 5.401546 6.051800 4.545029 6.838091 6.158351 6.826247 4.499753 2.752055 4.040645 5.112256 6.398376 1.102292 2.185900 3.303577 6.412913 4.311769 7.046631 6.396844 7.902215 6.562188 7.501112 8.817394 6.006809 7.422598 1.802450 0.000000 5.469946 6.794790 7.735481 8.909843 9.585792 4.788355 2.806355 4.845704 3.288262 1.017913 7.075316 6.245432 8.198768 7.658793 8.829169 4.053889 4.146244 2.655789 2.072584 4.423846 5.772547 6.649464 7.968749 6.626800 6.687727 8.960485 7.197749 9.612021 8.592016 8.323738 9.809229 9.020255 5.349769 6.461145 4.890159 0.000000 6.906174 7.398755 8.390544 9.033401 10.103575 5.591090 4.109964 4.795165 2.547368 1.017989 7.570920 6.980643 8.562579 7.969859 9.131035 4.487222 5.346988 3.357136 2.063264 3.907096 7.215792 7.875162 9.201029 6.912213 7.637457 9.465462 7.287455 9.764974 8.854015 8.842490 9.913162 9.685582 4.563521 8.012360 6.344122 1.772235 0.000000 3.168633 2.670597 5.460666 6.356200 4.379018 3.279649 4.019540 5.010260 6.337798 6.481664 4.703998 3.211695 4.971857 4.080471 4.416151 4.150809 3.191139 4.504978 5.687858 5.991319 2.220011 1.099635 2.129238 5.288324 3.096232 5.051433 4.550712 5.516744 4.150458 6.397541 6.835666 3.510573 6.821512 3.138548 2.587666 6.346041 7.376970 0.000000 4.778503 4.333437 6.893947 7.677599 4.522209 5.558158 6.364156 7.314787 8.780746 8.891704 6.371292 5.068672 6.264904 5.474091 5.187492 6.558211 5.446108 6.970266 8.154218 8.358176 3.521910 2.144376 1.095552 7.188681 4.629780 5.935145 6.216188 6.209858 4.917391 7.810612 7.901102 3.636675 9.104239 3.781485 4.221886 8.680318 9.779901 2.474398 0.000000 4.189725 5.369456 7.322869 8.764362 6.075919 5.890909 6.190604 8.007627 9.228726 8.895666 7.057957 5.660088 7.304341 6.717829 6.734461 6.995935 5.345253 7.124444 8.359538 9.011541 2.790947 2.149768 1.097281 7.867398 4.990536 6.976663 7.430296 7.795877 6.555381 8.291572 9.115102 5.113237 9.894934 2.496772 3.627256 8.481122 9.837467 3.117874 1.867060 0.000000 C13H17N5O4S 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 0 322.2351999999998 AuxInfo=1/0/N:23,22,21,15,20,14,18,13,11,19,16,12,17,10,9,8,7,6,5,4,3,2,1/CRV:1.3,2.3,5.3,7.3,10.3,11.3,13.3,15.2,16.2,17.2/rA:40SOOOONN2N2N2NCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s2s6s11;s4s11;s2s13;s5s14;s6s8;s1s6s7;s7s16;s9s10s18;s8s9;s1;s21;s22;s11;s12;s13;s14;s15;s15;s3;s4;s5;s20;s21;s21;s10;s10;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2629970 0.2044914 0.1441839 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= 15576 NPrTT= 79139 LenC2= 13572 LenP2D= 42233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.23D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1476.47879329293 -1476.44912678490 0.029666508023 -1476.75137826957 -0.302251484663 -1476.75817859958 -0.006800330016 -1476.82769164284 -0.069513043253 -1476.83171953171 -0.004027888869 -1476.83221141596 -0.000491884251 -1476.83227960285 -0.000068186898 -1476.83229168829 -0.000012085432 -1476.83236745936 -0.000075771075 -1476.83236742533 0.000000034033 -1476.83236786606 -0.000000440737 -1476.83236812680 -0.000000260731 -1476.83236814301 -0.000000016218 -1476.83236814392 -0.000000000903 -1476.83236814408 -0.000000000166 -1476.83236814408 0.000000000001 -1476.83236814409 -0.000000000004 -1476.83236814 18 1.470973888437e+03 -7.833459794147e+03 2.702606917169e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447748. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 4.78D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.38D+02 2.39D+00. 120 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.07D-01 7.57D-02. 120 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.81D-04 1.80D-03. 93 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.03D-07 2.88D-05. 15 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 1.34D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.65D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.939 -24.223 247.481 -0.047 11.070 147.612 450.602 -41.553 444.495 -10.085 39.384 260.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4528.300S 2018-03-26T13:28:20.000+02:00 -88.10308 -18.78955 -18.78114 -18.77338 -18.76357 -14.07661 -14.03210 -14.01617 -14.01048 -14.00378 -10.00684 -10.00293 -10.00043 -9.98506 -9.96850 -9.96716 -9.96422 -9.96010 -9.95523 -9.94671 -9.94288 -9.91905 -9.90679 -7.70386 -5.72746 -5.72262 -5.71226 -0.98186 -0.95954 -0.94719 -0.93936 -0.92856 -0.91065 -0.87010 -0.83519 -0.80072 -0.75478 -0.71967 -0.71883 -0.70620 -0.68143 -0.64260 -0.62365 -0.60308 -0.58876 -0.56380 -0.55375 -0.54041 -0.52114 -0.51039 -0.50789 -0.49171 -0.47659 -0.47074 -0.46083 -0.44714 -0.44467 -0.43286 -0.42457 -0.42395 -0.41158 -0.40622 -0.39631 -0.39156 -0.38434 -0.37906 -0.37114 -0.36528 -0.36087 -0.34561 -0.33168 -0.32649 -0.31884 -0.31277 -0.30618 -0.29025 -0.28524 -0.27195 -0.26610 -0.25415 -0.24786 -0.24403 -0.23829 -0.23578 -0.22994 -0.22164 -0.21737 -0.20957 -0.20290 -0.08017 -0.04926 -0.04862 -0.02227 0.00151 0.01037 0.01884 0.02834 0.04214 0.05644 0.07194 0.07674 0.09029 0.09176 0.10199 0.10463 0.10509 0.11258 0.11561 0.12188 0.12444 0.13406 0.13903 0.14400 0.14793 0.15118 0.16137 0.16446 0.16803 0.17505 0.18026 0.18466 0.18866 0.19282 0.20126 0.20999 0.21456 0.22695 0.22998 0.24011 0.24231 0.25393 0.25990 0.26608 0.26992 0.27471 0.28160 0.28835 0.29285 0.29922 0.30174 0.30554 0.31340 0.32494 0.32824 0.33337 0.33748 0.34287 0.34564 0.35141 0.35774 0.36197 0.37668 0.38308 0.38563 0.38872 0.39719 0.40340 0.40654 0.40906 0.42433 0.42815 0.43657 0.44952 0.46178 0.46623 0.48511 0.48847 0.49411 0.50497 0.51036 0.53033 0.53756 0.54169 0.54585 0.55585 0.56683 0.58355 0.59523 0.61121 0.62189 0.62401 0.63478 0.63941 0.65154 0.65877 0.66897 0.68415 0.68989 0.70769 0.71015 0.72202 0.73624 0.74817 0.77288 0.78077 0.80096 0.81452 0.81916 0.82429 0.84933 0.85300 0.86459 0.88249 0.89032 0.90193 0.91195 0.92589 0.93915 0.94657 0.96051 0.96818 0.98135 1.00440 1.00552 1.01597 1.03211 1.03884 1.05242 1.06581 1.09384 1.10330 1.11162 1.11619 1.13123 1.14962 1.15528 1.17651 1.18263 1.18982 1.20861 1.22504 1.26798 1.27646 1.32079 1.32979 1.37800 1.44011 1.45778 1.47759 1.50818 1.55906 1.62761 1.68378 1.78500 1.81616 5.14423 5.16092 5.21307 7.48909 22.35607 22.37756 22.41929 22.45194 22.49427 22.52243 22.56477 22.57830 22.58688 22.60341 22.65412 22.68351 22.71144 31.44215 31.49288 31.52274 31.54085 31.56465 41.47034 41.48997 41.53112 41.55702 191.74862 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 40 S O O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.274837 -0.293552 -0.441217 -0.436689 -0.437404 -0.138880 0.009208 -0.065868 -0.055323 -0.609480 -0.173865 -0.055971 -0.159600 -0.081307 -0.363084 0.166432 -0.295619 -0.097366 0.134064 -0.384408 -0.742960 0.066717 -0.573460 0.303061 0.258675 0.252263 0.266895 0.208980 0.220193 0.359003 0.350726 0.354907 0.246340 0.259261 0.295914 0.346280 0.335455 0.252939 0.223837 0.220068 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 S O O O O N N N N N C C C C C C C C C C C C C 0.274837 -0.293552 -0.082214 -0.085963 -0.082497 -0.138880 0.009208 -0.065868 -0.055323 0.072254 0.129196 0.202704 0.092662 0.185588 0.066089 0.166432 -0.295619 -0.097366 0.134064 -0.138068 -0.187784 0.319656 -0.129555 0.00000 1.68431485e-01 1.07502018e-01 -4.98104709e-01 2.45939042e+02 -2.42225532e+01 2.47481258e+02 -4.71932767e-02 1.10695338e+01 1.47612090e+02 -5.7989 -1.9531 -0.0006 -0.0005 0.0015 3.0729 19.5336 27.9510 34.6667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4533 27.9255 34.6567 41.5460 48.6937 72.1808 78.4543 95.6037 111.6921 129.5384 138.4149 156.3024 180.1172 199.5544 210.7111 213.7949 241.3824 261.3477 280.1909 288.8906 322.8437 333.6468 348.7556 356.0203 386.4635 404.3532 409.8380 459.6551 474.1166 498.6578 523.8367 528.9620 538.9054 545.0405 552.4036 570.2527 581.9582 594.5229 623.8595 660.6472 669.7327 689.0906 698.3975 731.2223 800.2548 809.3849 822.6118 874.2693 883.6930 890.0394 932.7168 934.1093 938.6127 952.8555 962.6662 969.5955 989.1957 1001.7192 1009.0011 1038.0284 1043.4269 1060.9039 1073.3362 1100.0630 1109.5423 1158.0809 1183.5749 1196.8645 1198.3410 1204.3566 1221.6431 1227.3058 1239.7044 1243.6525 1268.0832 1280.9086 1291.6537 1303.7031 1306.6353 1309.7003 1311.1373 1336.3804 1368.6102 1370.8988 1377.2208 1381.7416 1393.6163 1416.1613 1419.8449 1424.9019 1446.6141 1451.9574 1460.9714 1538.4314 1578.9952 1632.6243 1648.2366 2976.6192 2996.7580 3019.6012 3025.8366 3034.3554 3060.1482 3067.2026 3088.9700 3103.4980 3120.7216 3165.3209 3199.6583 3527.7098 3538.9851 3579.9791 3581.2984 3693.6719 4.8968 5.1367 4.4020 6.0828 5.6980 3.9225 4.9751 5.8083 3.5506 5.6858 5.0496 5.6783 5.4548 6.1267 3.7547 4.3989 3.6218 3.6936 2.8888 1.1671 2.4182 4.8831 2.8591 2.2046 3.7773 3.3866 5.2327 1.3350 4.8964 3.7662 1.8918 1.7213 7.4337 2.6282 1.1126 4.1847 6.1890 6.2896 5.1258 9.0005 5.8214 2.1848 6.5003 6.5085 11.4305 5.8341 3.8116 8.0666 1.4995 3.6980 1.4436 2.0518 7.4165 1.3283 2.5524 2.2435 4.0754 3.0326 1.1907 3.8164 3.7859 3.2562 3.0193 1.4026 1.7980 3.6858 1.2942 1.4594 2.7775 1.4704 1.3959 1.2125 1.5794 2.1034 1.2648 1.4457 3.8696 1.2136 1.4971 5.0408 1.4582 1.9122 2.3154 1.4586 1.7618 1.8727 1.6438 2.4030 1.1685 1.4583 1.1787 3.3458 1.0828 7.5484 1.8920 2.6841 4.4221 1.0661 1.0839 1.0857 1.0865 1.0580 1.0857 1.0975 1.0605 1.0983 1.1038 1.0920 1.1146 1.0652 1.0443 1.0661 1.0667 1.1056 0.0011 0.0024 0.0031 0.0062 0.0080 0.0120 0.0180 0.0313 0.0261 0.0562 0.0570 0.0817 0.1043 0.1437 0.0982 0.1185 0.1243 0.1486 0.1336 0.0574 0.1485 0.3203 0.2049 0.1646 0.3324 0.3262 0.5178 0.1662 0.6485 0.5518 0.3059 0.2838 1.2720 0.4600 0.2000 0.8018 1.2350 1.3098 1.1754 2.3145 1.5385 0.6113 1.8681 2.0503 4.3129 2.2518 1.5196 3.6327 0.6899 1.7260 0.7399 1.0548 3.8497 0.7105 1.3936 1.2427 2.3495 1.7929 0.7142 2.4229 2.4285 2.1593 2.0494 1.0001 1.3042 2.9125 1.0681 1.2317 2.3500 1.2566 1.2274 1.0761 1.4302 1.9168 1.1983 1.3976 3.8038 1.2153 1.5059 5.0944 1.4769 2.0120 2.5553 1.6151 1.9688 2.1065 1.8809 2.8395 1.3879 1.7445 1.4534 4.1559 1.3617 10.5259 2.7792 4.2152 7.0780 5.5653 5.7349 5.8324 5.8608 5.7397 5.9902 6.0832 5.9617 6.2325 6.3339 6.4464 6.7229 7.8101 7.7063 8.0500 8.0609 8.8870 0.3309 0.3273 0.3728 0.7436 0.9985 0.1416 5.7216 3.4691 0.4127 3.4643 2.3820 0.9785 0.7354 5.6231 14.7219 4.6909 4.3683 17.3315 6.0434 108.6146 27.2848 1.0325 42.2205 95.4716 5.0546 7.2863 4.8958 148.0652 6.6405 12.0262 45.8915 272.2620 6.7120 7.2079 2.7472 5.5440 5.4708 15.6106 2.6464 18.3965 17.2121 28.0665 11.8601 16.7039 6.7553 60.6833 41.9985 33.1008 12.5161 11.8729 8.2319 1.9718 179.3138 74.0870 11.9132 54.0804 90.5336 32.5290 26.4394 7.3819 31.4145 5.1257 50.0656 7.2781 19.4354 91.6924 7.8978 1.0127 4.3868 29.4682 17.3472 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