Gaussian 09 GINC-KIMIK2024 CBGUSER 000290161 EM64L-G09RevD.01 12-Apr-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 340.31319999999977 0 1 AuxInfo=1/0/N:23,26,16,21,22,24,25,13,14,17,18,19,20,10,11,9,12,15,5,8,7,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:42SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s2s3;s1s7;s8;s5;s5;s9;s10;s11;s4;s13s14;s12;s12;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s9;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26285.inp" -scrdir="/scratch/" chk=000290161.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 000290161 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 32 16 14 14 12 12 12 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 1 1 31.9720718 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 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 0 0 2 2 0 0 0 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 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 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 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 6 8 7 5 6 7 6 15 10 11 8 9 12 27 13 28 14 29 17 18 16 30 16 31 19 20 32 21 33 22 34 24 35 25 36 23 37 23 38 39 26 40 26 41 42 1.8162 1.7499 1.2076 1.455 1.4227 1.4385 1.2772 1.4256 1.4049 1.4038 1.4863 1.3362 1.4705 1.103 1.3965 1.0902 1.3969 1.09 1.4057 1.4037 1.3987 1.0896 1.3986 1.0896 1.4077 1.407 1.0882 1.3963 1.0894 1.3977 1.0905 1.3953 1.0892 1.3965 1.0878 1.3994 1.0894 1.3981 1.0895 1.0891 1.3996 1.0898 1.3985 1.0896 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 6 3 3 10 1 1 3 2 2 3 1 1 7 8 8 12 5 5 13 5 5 14 9 9 17 10 10 16 11 11 16 4 4 19 13 13 14 12 12 21 12 12 22 15 15 24 15 15 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 6 7 7 15 10 11 11 3 4 4 3 8 8 7 9 9 12 27 27 13 28 28 14 29 29 17 18 18 16 30 30 16 31 31 19 20 20 14 32 32 21 33 33 22 34 34 24 35 35 25 36 36 23 37 37 23 38 38 22 39 39 26 40 40 26 41 41 25 42 42 94.057 122.0553 121.5323 116.4055 126.0487 118.9543 119.9807 121.06 108.023 126.4792 125.4909 122.1188 126.7543 111.1265 110.3575 125.2724 124.3619 124.8034 119.8109 115.3833 119.0162 120.6455 120.3263 118.9677 120.8555 120.1688 118.9922 121.0865 119.9119 120.4687 119.517 120.0143 120.5242 119.4806 119.9952 117.8845 121.0865 120.8089 119.9608 120.019 120.0202 119.8753 120.1208 120.0008 119.8254 120.2666 119.9049 119.1063 120.042 120.8499 119.0926 120.4986 120.4049 120.1698 119.8607 119.9695 120.2301 119.7577 120.0121 119.9828 119.9789 120.0382 120.4902 119.6209 119.8889 120.4917 119.5878 119.9205 120.0095 119.9644 120.0259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 6 6 7 7 5 5 7 7 5 5 6 6 15 15 6 6 3 3 11 11 3 3 10 10 2 2 3 3 1 1 7 7 8 8 27 27 5 5 28 28 5 5 29 29 9 9 18 18 9 9 17 17 10 10 30 30 11 11 31 31 4 4 20 20 4 4 19 19 12 12 33 33 12 12 34 34 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 38 19 19 40 40 20 20 41 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 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 6 6 8 8 5 5 5 5 6 6 6 6 7 7 7 7 6 6 15 15 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 3 4 7 9 10 11 10 11 1 4 1 4 2 8 2 8 1 3 19 20 13 28 13 28 14 29 14 29 1 9 1 9 12 27 12 27 17 18 17 18 16 30 16 30 16 31 16 31 21 33 21 33 22 34 22 34 14 32 14 32 13 32 13 32 24 35 24 35 25 36 25 36 23 37 23 37 23 38 23 38 26 40 26 40 26 41 26 41 22 39 22 39 21 39 21 39 25 42 25 42 24 42 24 42 -0.1376 -179.2182 1.1172 -179.8929 134.3952 -46.4119 -44.6136 134.5794 179.987 -0.9209 -0.9563 178.1358 1.0926 -179.1195 -177.9695 1.8184 -1.4693 179.6044 116.7574 -68.5916 179.3107 0.5636 0.1267 -178.6203 -179.6668 1.3616 -0.4912 -179.4628 177.9606 -1.0404 -1.8152 179.1838 1.1333 -178.2772 179.986 0.5756 -127.4377 53.6745 51.9961 -126.8918 0.2685 -179.7398 179.0197 -0.9887 0.4656 -179.5725 179.4444 -0.5936 -179.6695 0.963 -0.7683 179.8642 179.1864 -0.1798 0.3087 -179.0576 -0.2937 179.7539 179.7147 -0.2377 -0.0798 179.8725 179.9584 -0.0892 174.8668 -4.6498 0.2002 -179.3164 -174.5067 4.7839 -0.0119 179.2788 0.6614 -179.4274 -179.9703 -0.0591 0.2594 -179.8938 179.6279 -0.5253 -0.1343 179.9438 179.3783 -0.5437 -0.2447 179.7941 -179.5361 0.5027 -0.0943 179.8559 179.9946 -0.0552 -0.3685 179.6813 179.785 -0.1652 -0.1188 -179.9724 179.8029 -0.0507 0.3116 -179.8348 -179.7273 0.1262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15247 LenP2D= 46465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.12D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00900 0.00937 0.01145 0.01187 0.01283 0.01736 0.01788 0.01822 0.01903 0.01936 0.01998 0.02046 0.02056 0.02060 0.02073 0.02077 0.02077 0.02093 0.02098 0.02099 0.02103 0.02105 0.02106 0.02108 0.02111 0.02113 0.02116 0.02119 0.02120 0.02122 0.02122 0.02127 0.02130 0.02312 0.02863 0.02941 0.03393 0.04136 0.14902 0.15871 0.15977 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16021 0.16032 0.16109 0.20766 0.20997 0.21949 0.21998 0.22001 0.22004 0.22012 0.22079 0.23241 0.23515 0.23641 0.24055 0.24399 0.24957 0.24998 0.25036 0.25177 0.25272 0.27771 0.28644 0.32424 0.33168 0.33399 0.34064 0.34805 0.34842 0.34857 0.34860 0.34863 0.34866 0.34875 0.34881 0.34901 0.34912 0.34918 0.34973 0.35039 0.35101 0.35116 0.37441 0.38861 0.40236 0.40835 0.41387 0.41511 0.41582 0.41671 0.42082 0.43331 0.44110 0.45000 0.45154 0.45334 0.45600 0.45680 0.45773 0.45914 0.45935 0.46135 0.46246 0.47200 0.49126 0.61360 0.74366 0.91924 RFO step: Lambda=-1.05258356D-07. 1 2 3 0.00132550 0.00000119 0.00000000 0.00000072 0.00000010 0.00000010 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 R43 R44 R45 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 3.57568 3.43877 2.38098 2.74335 2.66885 2.70055 2.42807 2.67001 2.67131 2.67095 2.81474 2.59220 2.76121 2.08044 2.66771 2.06526 2.66635 2.06578 2.70117 2.69936 2.67112 2.06969 2.67257 2.06972 2.68712 2.69251 2.07012 2.65994 2.07281 2.66263 2.06766 2.66305 2.06811 2.66677 2.07083 2.67482 2.06986 2.67484 2.07024 2.07018 2.67581 2.07046 2.67289 2.07081 2.06978 1.57502 2.12037 2.11237 2.05035 2.23568 2.08300 2.09411 2.10598 1.90506 2.21462 2.16252 2.15612 2.18056 1.94650 1.94712 2.24037 2.09557 2.29885 1.96408 2.02024 2.08412 2.09627 2.10269 2.08522 2.09486 2.10306 2.04768 2.17696 2.05855 2.10123 2.08454 2.09742 2.10047 2.08532 2.09739 2.05003 2.14891 2.08256 2.08932 2.09713 2.09673 2.11693 2.07508 2.09117 2.10581 2.10366 2.07368 2.09828 2.06734 2.11756 2.09331 2.09427 2.09519 2.09392 2.09286 2.09641 2.10429 2.08698 2.09191 2.08686 2.09881 2.09752 2.10177 2.08661 2.09477 2.10472 2.08391 2.09454 2.08527 2.09940 2.09845 0.03204 -3.06299 -0.02049 3.13818 2.25896 -0.89793 -0.86788 2.25842 3.11824 -0.06822 -0.03760 3.05912 0.00562 -3.13293 -3.12179 0.02284 -0.11750 3.07710 2.47442 -0.73006 3.12607 -0.00023 -0.00013 -3.12642 -3.13167 0.02070 -0.00558 -3.13639 -3.13427 -0.00815 0.00424 3.13036 -0.01296 3.12252 -3.13621 -0.00072 3.09588 -0.04735 -0.03945 3.10051 0.00486 -3.13786 3.13110 -0.01162 0.00660 -3.13863 3.13735 -0.00787 -3.13739 0.00165 0.00573 -3.13841 3.13861 -0.01208 -0.00463 3.12786 -0.00385 3.13890 3.13888 -0.00156 -0.00193 3.13851 -3.13987 0.00057 3.11556 -0.03061 0.03438 -3.11180 -3.10000 0.01030 -0.02241 3.08789 -0.00275 3.13974 3.14142 0.00072 0.00060 3.13966 -3.13205 0.00701 -0.02194 3.12864 3.12438 -0.00824 -0.00206 3.13289 -3.11234 0.02261 -0.00144 -3.14040 3.13925 0.00029 0.00251 3.14147 -3.13654 0.00242 -0.00274 -3.13153 3.12983 0.00104 0.01475 -3.13964 -3.12016 0.00864 -0.00006 0.00000 0.00005 0.00003 0.00005 -0.00003 -0.00009 -0.00002 0.00000 0.00000 -0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00061 -0.00052 -0.00061 -0.00051 -0.00002 -0.00003 -0.00006 -0.00007 -0.00006 -0.00002 -0.00002 0.00002 0.00011 0.00007 0.00002 -0.00003 -0.00014 -0.00036 -0.00004 -0.00026 -0.00005 0.00005 -0.00004 0.00006 0.00010 -0.00001 0.00005 -0.00005 0.00002 0.00007 -0.00007 -0.00002 -0.00004 -0.00011 0.00002 -0.00004 0.00000 -0.00003 0.00005 0.00002 0.00003 -0.00009 0.00026 0.00013 0.00010 0.00012 0.00005 0.00007 -0.00001 0.00008 0.00005 0.00014 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00002 0.00011 0.00014 -0.00009 -0.00016 -0.00011 -0.00018 0.00005 0.00012 -0.00004 0.00003 -0.00022 -0.00006 0.00004 0.00005 0.00009 -0.00006 -0.00011 -0.00006 0.00001 0.00000 0.00000 -0.00014 -0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00005 -0.00005 -0.00002 0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00013 -0.00002 -0.00002 0.00004 0.00010 -0.00001 0.00001 -0.00001 -0.00009 -0.00010 0.00017 -0.00004 0.00002 0.00001 -0.00009 -0.00015 0.00024 -0.00002 0.00007 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00016 0.00014 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00041 0.00034 0.00004 0.00008 -0.00010 0.00013 -0.00005 -0.00018 -0.00065 -0.00023 -0.00070 -0.00004 0.00044 0.00001 0.00049 -0.00015 0.00041 0.00210 0.00218 -0.00004 0.00002 0.00014 0.00020 0.00009 0.00002 -0.00009 -0.00016 -0.00004 0.00023 -0.00052 -0.00026 -0.00006 0.00022 -0.00038 -0.00010 -0.00015 -0.00001 -0.00044 -0.00030 -0.00005 -0.00005 -0.00010 -0.00010 -0.00006 0.00000 0.00002 0.00007 0.00002 0.00001 -0.00011 -0.00012 -0.00006 -0.00012 0.00009 0.00003 -0.00009 0.00005 -0.00009 0.00005 0.00015 0.00000 0.00010 -0.00005 -0.00007 0.00000 -0.00015 -0.00007 0.00003 0.00008 0.00010 0.00014 0.00004 -0.00002 0.00005 -0.00001 0.00000 -0.00008 0.00006 -0.00002 0.00012 0.00015 0.00005 0.00007 -0.00003 0.00008 -0.00008 0.00003 0.00005 0.00000 0.00011 0.00007 -0.00007 -0.00002 0.00001 0.00005 -0.00005 -0.00015 -0.00008 -0.00018 0.00001 0.00011 -0.00010 0.00000 3.57546 3.43872 2.38101 2.74340 2.66893 2.70049 2.42796 2.66995 2.67132 2.67095 2.81474 2.59206 2.76116 2.08048 2.66771 2.06525 2.66635 2.06577 2.70121 2.69939 2.67112 2.06968 2.67255 2.06971 2.68717 2.69246 2.07010 2.65999 2.07278 2.66260 2.06765 2.66305 2.06810 2.66676 2.07081 2.67477 2.06984 2.67487 2.07023 2.07018 2.67580 2.07044 2.67289 2.07080 2.06977 1.57515 2.12035 2.11236 2.05039 2.23577 2.08299 2.09412 2.10597 1.90496 2.21452 2.16269 2.15609 2.18058 1.94652 1.94703 2.24022 2.09582 2.29883 1.96415 2.02019 2.08412 2.09629 2.10268 2.08521 2.09491 2.10301 2.04769 2.17697 2.05853 2.10124 2.08451 2.09743 2.10050 2.08531 2.09738 2.04988 2.14905 2.08258 2.08930 2.09717 2.09672 2.11695 2.07510 2.09114 2.10581 2.10368 2.07366 2.09828 2.06733 2.11756 2.09326 2.09432 2.09518 2.09390 2.09290 2.09638 2.10431 2.08701 2.09186 2.08687 2.09880 2.09751 2.10175 2.08663 2.09477 2.10477 2.08387 2.09452 2.08525 2.09941 2.09846 0.03197 -3.06258 -0.02015 3.13822 2.25904 -0.89803 -0.86775 2.25837 3.11806 -0.06888 -0.03783 3.05842 0.00559 -3.13249 -3.12178 0.02333 -0.11765 3.07750 2.47652 -0.72788 3.12603 -0.00021 0.00002 -3.12623 -3.13158 0.02072 -0.00567 -3.13655 -3.13430 -0.00792 0.00371 3.13010 -0.01303 3.12273 -3.13658 -0.00082 3.09573 -0.04736 -0.03989 3.10021 0.00481 -3.13791 3.13100 -0.01172 0.00654 -3.13863 3.13737 -0.00780 -3.13736 0.00167 0.00562 -3.13853 3.13855 -0.01220 -0.00455 3.12788 -0.00394 3.13895 3.13878 -0.00151 -0.00179 3.13851 -3.13977 0.00053 3.11549 -0.03061 0.03423 -3.11187 -3.09996 0.01038 -0.02231 3.08803 -0.00271 3.13972 3.14147 0.00072 0.00060 3.13958 -3.13199 0.00700 -0.02181 3.12879 3.12442 -0.00816 -0.00209 3.13297 -3.11241 0.02264 -0.00140 -3.14040 3.13936 0.00036 0.00244 3.14145 -3.13653 0.00247 -0.00279 -3.13168 3.12975 0.00086 0.01475 -3.13953 -3.12026 0.00864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000016 0.006807 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.607676e-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 R43 R44 R45 1 1 2 3 3 3 4 4 5 5 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 6 8 7 5 6 7 6 15 10 11 8 9 12 27 13 28 14 29 17 18 16 30 16 31 19 20 32 21 33 22 34 24 35 25 36 23 37 23 38 39 26 40 26 41 42 1.8922 1.8197 1.26 1.4517 1.4123 1.4291 1.2849 1.4129 1.4136 1.4134 1.4895 1.3717 1.4612 1.1009 1.4117 1.0929 1.411 1.0932 1.4294 1.4284 1.4135 1.0952 1.4143 1.0952 1.422 1.4248 1.0955 1.4076 1.0969 1.409 1.0942 1.4092 1.0944 1.4112 1.0958 1.4155 1.0953 1.4155 1.0955 1.0955 1.416 1.0956 1.4144 1.0958 1.0953 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 6 6 3 3 10 1 1 3 2 2 3 1 1 7 8 8 12 5 5 13 5 5 14 9 9 17 10 10 16 11 11 16 4 4 19 13 13 14 12 12 21 12 12 22 15 15 24 15 15 25 17 17 23 18 18 23 21 21 22 19 19 26 20 20 26 24 24 25 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 6 7 7 15 10 11 11 3 4 4 3 8 8 7 9 9 12 27 27 13 28 28 14 29 29 17 18 18 16 30 30 16 31 31 19 20 20 14 32 32 21 33 33 22 34 34 24 35 35 25 36 36 23 37 37 23 38 38 22 39 39 26 40 40 26 41 41 25 42 42 90.2421 121.4883 121.03 117.4765 128.0949 119.3471 119.9834 120.6636 109.1517 126.8884 123.9034 123.5368 124.9367 111.5263 111.5619 128.3637 120.0674 131.7145 112.5336 115.7511 119.4112 120.1076 120.4753 119.4743 120.0265 120.4963 117.3233 124.7305 117.9462 120.3916 119.4353 120.173 120.3483 119.48 120.1713 117.4583 123.1233 119.3217 119.7094 120.157 120.1336 121.2912 118.8934 119.8153 120.6541 120.5307 118.8132 120.2223 118.4497 121.3275 119.9377 119.9926 120.0453 119.9727 119.912 120.1153 120.5668 119.5753 119.8577 119.5683 120.2527 120.1789 120.4225 119.5541 120.0214 120.5915 119.3992 120.0082 119.4769 120.2867 120.2323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 6 6 7 7 5 5 7 7 5 5 6 6 15 15 6 6 3 3 11 11 3 3 10 10 2 2 3 3 1 1 7 7 8 8 27 27 5 5 28 28 5 5 29 29 9 9 18 18 9 9 17 17 10 10 30 30 11 11 31 31 4 4 20 20 4 4 19 19 12 12 33 33 12 12 34 34 15 15 35 35 15 15 36 36 17 17 37 37 18 18 38 38 19 19 40 40 20 20 41 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 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 6 6 8 8 5 5 5 5 6 6 6 6 7 7 7 7 6 6 15 15 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 3 4 7 9 10 11 10 11 1 4 1 4 2 8 2 8 1 3 19 20 13 28 13 28 14 29 14 29 1 9 1 9 12 27 12 27 17 18 17 18 16 30 16 30 16 31 16 31 21 33 21 33 22 34 22 34 14 32 14 32 13 32 13 32 24 35 24 35 25 36 25 36 23 37 23 37 23 38 23 38 26 40 26 40 26 41 26 41 22 39 22 39 21 39 21 39 25 42 25 42 24 42 24 1.836 -175.4962 -1.1737 179.8047 129.4286 -51.4474 -49.7261 129.3978 178.6618 -3.9089 -2.1546 175.2747 0.3221 -179.5038 -178.8655 1.3086 -6.7321 176.3047 141.7739 -41.8293 179.1106 -0.0131 -0.0072 -179.1309 -179.4317 1.1861 -0.3195 -179.7016 -179.5803 -0.4667 0.2427 179.3562 -0.7428 178.9071 -179.6913 -0.0415 177.3808 -2.7132 -2.2601 177.6459 0.2784 -179.7859 179.3988 -0.6655 0.3779 -179.8302 179.7571 -0.451 -179.759 0.0947 0.3285 -179.8179 179.829 -0.6924 -0.2655 179.2131 -0.2204 179.8457 179.8444 -0.0896 -0.1108 179.8232 -179.9012 0.0328 178.5086 -1.754 1.9696 -178.2931 -177.6167 0.5902 -1.2839 176.923 -0.1578 179.8939 179.9899 0.0415 0.0344 179.8892 -179.453 0.4018 -1.2568 179.2577 179.0135 -0.472 -0.1178 179.5015 -178.3238 1.2955 -0.0826 -179.9316 179.8656 0.0167 0.1439 179.993 -179.7105 0.1385 -0.1568 -179.4233 179.3262 0.0597 0.8449 -179.8882 -178.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 340.31319999999977 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1.415464 0.000000 5.468688 8.374091 6.071754 3.721682 6.457064 4.813013 7.214638 7.084122 8.301871 7.398576 6.290495 8.844208 8.101878 7.103924 2.454635 7.971957 10.271276 8.248883 1.409228 2.829482 11.050144 9.201564 10.571320 0.000000 4.511311 7.969947 5.842865 3.768821 6.585513 4.466503 6.736179 6.273463 7.342293 7.794711 6.410683 7.657254 8.710811 7.500226 2.455293 8.584939 9.056025 6.900990 2.825622 1.411193 9.698591 7.725894 9.106970 2.444718 0.000000 5.462640 8.777634 6.539668 4.253321 7.116477 5.179232 7.559165 7.212449 8.338402 8.204725 6.916143 8.703918 9.009640 7.855320 2.842133 8.856218 10.119872 7.948583 2.451894 2.454322 10.775758 8.769528 10.168787 1.415977 1.414430 0.000000 3.809892 2.455605 3.953527 5.875239 5.018272 4.592345 2.554441 2.061830 1.100920 5.292238 6.121643 2.178259 6.572938 7.256413 6.855991 7.455838 2.610840 3.502593 8.021698 7.025024 4.017705 4.643191 4.856273 9.134059 8.283186 9.257526 0.000000 5.014427 2.613941 2.692383 4.457682 2.177748 3.861657 2.862140 4.167975 5.003405 1.092890 3.444885 6.398190 2.179960 3.921450 5.814489 3.443640 7.241274 7.194677 6.396942 6.852430 8.600119 8.559780 9.193388 7.793467 8.172264 8.591259 4.761583 0.000000 4.543598 4.490288 2.703959 2.719777 2.176935 2.896229 3.891035 4.788667 6.037340 3.444647 1.093162 7.252096 3.920850 2.179756 3.744407 3.443824 8.419164 7.575594 4.603090 4.404607 9.649723 8.923474 9.879879 5.805513 5.645187 6.257254 6.284358 4.344489 0.000000 7.241011 4.688168 4.641504 5.943073 3.430259 5.741675 5.109750 6.531470 7.391927 2.170731 3.922930 8.823397 1.095231 3.439923 7.248453 2.180297 9.608469 9.645575 7.568144 8.422464 10.993113 11.024926 11.646688 8.947177 9.676958 9.919372 7.046032 2.504265 5.016063 0.000000 6.924095 5.941842 4.648859 4.781575 3.430405 5.143367 5.749734 6.944290 8.127487 3.923857 2.170578 9.460935 3.439807 1.095248 5.724903 2.180983 10.524458 9.933292 6.130409 6.587458 11.832125 11.309942 12.195921 7.284285 7.664408 7.985637 8.152465 5.016680 2.504760 4.348363 0.000000 7.998747 6.025857 5.368099 6.075572 3.916464 6.232617 6.216989 7.630572 8.678174 3.443619 3.443000 10.115820 2.180313 2.180752 7.220356 1.095458 11.031376 10.802816 7.463784 8.324036 12.413797 12.211165 12.961873 8.736521 9.474534 9.670046 8.466954 4.348941 4.349077 2.514300 2.514658 0.000000 5.422368 4.713204 6.207187 7.913676 7.328699 6.646036 4.845602 4.015972 2.651686 7.578980 8.394551 2.182079 8.835545 9.543364 8.705452 9.744880 1.096883 3.442222 9.888832 8.638647 2.172500 3.914043 3.437897 10.856974 9.745542 10.798673 2.315640 6.970919 8.470395 9.230730 10.409173 10.736628 0.000000 2.506306 5.360465 4.978486 5.303147 6.430020 4.392266 4.431459 2.960867 2.828582 7.226182 7.243140 2.196720 8.621187 8.634822 5.459166 9.250963 3.450663 1.094160 6.564191 5.039114 3.924420 2.160673 3.434595 7.176620 5.831558 6.858277 3.904548 6.913296 6.943044 9.328520 9.351205 10.346407 4.360263 0.000000 4.993306 6.980976 4.707677 2.611358 4.788063 3.766314 5.971882 6.219223 7.526461 5.502764 4.745971 8.360290 6.099003 5.423476 2.168499 6.065821 9.747801 8.095941 1.094396 3.440064 10.729707 9.255394 10.513929 2.188002 3.919735 3.451343 8.169606 5.913519 4.590951 6.869869 5.774703 6.816691 10.145204 7.128807 0.000000 2.846760 6.107965 4.188891 2.754683 5.114961 2.940052 4.905245 4.433647 5.496569 6.424572 5.048460 5.941561 7.464547 6.322833 2.189057 7.426177 7.316359 5.423258 3.451259 1.095836 8.094312 6.434713 7.713796 3.924917 2.177356 3.445569 6.379139 6.784121 4.246631 8.467997 6.611820 8.407852 7.907373 4.455891 4.344325 0.000000 6.917757 7.133304 8.331492 9.682541 9.581688 8.486704 7.075238 5.961136 4.640958 9.932675 10.601484 3.461535 11.237855 11.832207 10.216545 12.126848 2.172248 3.925845 11.376385 9.903997 1.095322 3.441001 2.181515 12.137365 10.785835 11.870181 4.681540 9.316795 10.545517 11.655255 12.658648 13.145690 2.499160 5.019731 11.772354 9.153413 0.000000 4.958503 7.555173 7.442092 7.682589 8.893304 6.849838 6.778022 5.288871 4.725004 9.645882 9.695635 3.454157 11.049391 11.092263 7.630456 11.712892 3.912679 2.170068 8.634650 6.980656 3.439445 1.095524 2.178925 8.990767 7.435851 8.441551 5.619078 9.253770 9.344296 11.712026 11.784188 12.807977 5.009559 2.477068 9.288823 6.401621 4.347470 0.000000 6.747822 8.276557 8.832279 9.596335 10.232727 8.575228 7.838861 6.447510 5.411418 10.802844 11.152437 3.952628 12.189487 12.499606 9.782984 12.979445 3.438315 3.444334 10.859340 9.231032 2.183130 2.182350 1.095493 11.352793 9.825227 10.875538 5.928283 10.274153 10.917110 12.733272 13.257566 14.054051 4.344045 4.334019 11.419978 8.548458 2.516946 2.511577 0.000000 6.444961 9.208344 6.910203 4.591982 7.175558 5.720270 8.085664 8.015700 9.235555 7.997580 6.994696 9.787833 8.593160 7.667219 3.444461 8.443641 11.208295 9.189341 2.170136 3.925111 11.981348 10.118927 11.489255 1.095638 3.439270 2.181241 10.046050 8.386706 6.595402 9.371094 7.812480 9.125376 11.786970 8.120443 2.518733 5.020483 13.065765 9.880115 12.253735 0.000000 4.957749 8.547812 6.550273 4.659659 7.379346 5.197331 7.316237 6.710543 7.658424 8.640497 7.183520 7.812840 9.592959 8.308052 3.445287 9.449623 9.161865 6.943049 3.921320 2.170378 9.684167 7.620044 8.992480 3.439546 1.095823 2.179860 8.638192 9.005802 6.339708 10.581556 8.430074 10.349471 9.914126 5.907097 5.015314 2.497893 10.757715 7.231384 9.630333 4.347708 0.000000 6.434279 9.851698 7.629599 5.348439 8.207682 6.261331 8.625055 8.214798 9.292090 9.288962 7.973717 9.560092 10.070489 8.873013 3.937415 9.884682 10.959126 8.704896 3.444215 3.445961 11.527102 9.411221 10.822993 2.183793 2.181816 1.095282 10.243067 9.671451 7.290739 10.971794 8.946247 10.666522 11.689608 7.614548 4.359345 4.348775 12.620406 8.976843 11.457431 2.516532 2.513974 0.000000 0.2211864 0.1250626 0.0825356 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 18528 NPrTT= 94988 LenC2= 15018 LenP2D= 45681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 277 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1428.75395975990 -1428.37600755156 0.377952208342 -1429.08711036555 -0.711102813988 -1429.15891233959 -0.071801974042 -1429.23493123246 -0.076018892869 -1429.25371289801 -0.018781665549 -1429.25576688830 -0.002053990289 -1429.25601529573 -0.000248407436 -1429.25607821876 -0.000062923029 -1429.25608736216 -0.000009143399 -1429.25618728645 -0.000099924289 -1429.25619820500 -0.000010918548 -1429.25619574056 0.000002464438 -1429.25619879795 -0.000003057388 -1429.25619888762 -0.000000089670 -1429.25619889030 -0.000000002676 -1429.25619889039 -0.000000000094 -1429.25619889036 0.000000000025 -1429.25619889045 -0.000000000089 -1429.25619889 19 1.424120594595e+03 -7.772408511479e+03 2.704949468227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27911473e-01 3.77857976e-01 -2.47844746e-02 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 16 8 7 7 6 6 6 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 1 1 -0.029645007 0.037372261 -0.000533950 0.020326759 -0.071712852 0.000806847 0.002292168 0.009584294 -0.000425205 0.005568556 0.008298324 0.002072708 -0.016478406 0.000505415 0.000285331 0.009891500 -0.016673363 -0.001306230 -0.010720779 0.056505115 -0.001274178 0.027216530 -0.003719574 -0.001989724 -0.017499105 -0.024198262 -0.000051577 -0.006279585 -0.003306289 0.004128764 -0.005167112 0.004829801 -0.004183974 0.009998709 -0.004644557 0.001302453 0.004541694 -0.006758525 0.006230601 0.005531906 0.005937365 -0.006193825 0.009674919 -0.017579115 0.001539229 0.010091507 -0.001067444 0.000253704 -0.000811140 -0.005905382 0.003389132 0.001720792 0.006266547 -0.005772661 0.003327090 -0.001320852 0.003886426 -0.000870875 -0.003731547 -0.003775833 -0.006466960 -0.004281816 0.007751161 -0.002573360 0.006967628 -0.007971503 -0.011150385 0.002656053 0.000147168 0.000185880 0.005791657 0.008923727 -0.005672971 0.003454138 -0.008077160 -0.004266052 0.010809481 -0.000322437 0.005750826 0.003855912 0.002686303 -0.000936684 0.000105587 0.000862971 -0.001741037 0.000481353 -0.000451358 0.001588429 -0.002569713 0.002517697 0.002116069 0.002174613 -0.002472264 0.005019124 -0.000487672 0.000049415 0.002254411 -0.002731579 0.002631246 0.002274303 0.000624735 -0.002004144 0.002291262 -0.002333368 0.001531738 0.000492669 -0.003634917 -0.003514807 -0.002647570 -0.001517547 0.002928337 -0.001540515 0.002315320 -0.003068338 -0.004320265 0.000990193 -0.000170040 0.000365622 0.002331966 0.003330677 -0.002039438 0.001415279 -0.003447112 -0.001693478 0.004901339 -0.000249315 0.071712852 0.011207549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1429.27844210737 -1429.27846373000 -0.000021622629 -1429.27846291802 0.000000811979 -1429.27846387156 -0.000000953542 -1429.27846390750 -0.000000035940 -1429.27846391728 -0.000000009781 -1429.27846391797 -0.000000000690 -1429.27846391798 -0.000000000002 -1429.27846391802 -0.000000000045 -1429.27846392 9 1.422958934923e+03 -7.699371218864e+03 2.669083359671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292234 IEndB= 292234 NGot= 939524096 MDV= 939338803 LenX= 939338803 LenY= 939248362 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. Fock matrices will be formed incrementally for 20 cycles. (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 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284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 0.74109 1.22725 0.97930 1.00532 1.08999 0.88970 1.79289 1.79234 1.80899 0.21137 0.21131 0.20931 0.63070 0.62727 0.83270 0.49694 0.40829 0.90606 1.13253 0.85915 0.97664 0.86000 1.28691 1.05539 1.03064 0.40793 0.23127 0.37312 1.15918 0.83098 0.81856 0.75970 0.97186 0.96542 1.15081 0.16891 0.04422 0.44866 1.15949 0.83056 0.86294 0.71427 1.12730 0.93572 0.93413 0.25554 -0.13918 0.30181 1.17437 0.81408 0.76316 0.32082 0.77945 0.89025 0.90362 -0.12733 0.05897 -0.05706 1.17448 0.81420 0.76705 0.49273 0.84193 0.87058 0.81260 0.21517 0.01923 0.22097 1.17451 0.81398 0.79070 0.16987 0.89255 0.84702 0.75639 0.11118 0.03670 0.16255 1.17437 0.81381 0.73446 0.70997 0.91798 0.83423 0.84311 0.08300 -0.14990 0.29230 1.17437 0.81387 0.75123 0.59931 0.92030 0.94929 0.74020 -0.02101 0.09476 0.20802 1.17439 0.81404 0.75671 0.53708 0.93147 0.82241 0.85994 0.07384 0.18255 0.19157 1.17439 0.81405 0.75690 0.53065 0.92081 0.82968 0.86373 0.04822 0.20371 0.20007 1.17437 0.81392 0.75727 0.41691 0.90435 0.92178 0.77711 -0.13187 -0.31126 0.21110 1.17441 0.81414 0.75573 0.52782 0.91122 0.82403 0.87094 -0.00697 0.20322 0.14400 1.17441 0.81415 0.75570 0.52582 0.91720 0.81980 0.86959 0.03527 0.17289 0.13365 1.17439 0.81410 0.76536 0.37656 0.85330 0.84064 0.88350 0.07207 -0.09336 0.02981 1.17442 0.81417 0.75636 0.53670 0.93914 0.80945 0.85240 0.14144 0.14339 0.07231 1.17441 0.81400 0.75469 0.55992 0.92846 0.92789 0.74621 0.08309 0.15646 0.24516 1.17439 0.81398 0.75361 0.56716 0.92617 0.93236 0.74940 0.06119 0.13167 0.24314 1.17439 0.81406 0.75400 0.55323 0.84917 0.90750 0.85458 0.21542 0.04247 0.21634 1.17437 0.81408 0.75256 0.53293 0.82791 0.92805 0.86200 0.17400 0.09869 0.18508 1.17441 0.81413 0.75412 0.53920 0.92204 0.93345 0.75217 0.02770 0.08250 0.24136 1.17441 0.81410 0.75488 0.53495 0.91961 0.93507 0.75018 0.01936 0.10116 0.24284 1.17443 0.81414 0.75770 0.53595 0.94186 0.91109 0.74235 0.14591 -0.02838 0.23921 1.17442 0.81416 0.75688 0.51623 0.83237 0.92091 0.84935 0.13225 0.05882 0.14560 1.17442 0.81414 0.75621 0.52470 0.83802 0.90772 0.85662 0.20284 -0.01916 0.16148 1.17441 0.81418 0.75486 0.53259 0.83093 0.93228 0.84042 0.12987 0.14150 0.09901 0.50601 0.23280 0.51284 0.22573 0.51359 0.23051 0.51540 0.25440 0.51549 0.25473 0.51554 0.25376 0.51532 0.24865 0.51613 0.24160 0.51291 0.23054 0.51354 0.23439 0.51558 0.25201 0.51541 0.25360 0.51528 0.25085 0.51577 0.25460 0.51573 0.25652 0.51556 0.25435 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 41 42 S O N N C C C 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 H H 0.139189 -0.213577 -0.318302 0.017423 0.479666 -0.228951 0.244549 -0.253327 -0.230338 -0.343993 -0.342215 0.466334 -0.218528 -0.218468 0.283625 -0.239778 -0.390299 -0.353078 -0.381161 -0.349687 -0.241085 -0.246562 -0.234269 -0.200988 -0.216991 -0.250049 0.261195 0.261436 0.255900 0.230201 0.229776 0.230693 0.236024 0.242267 0.256544 0.252074 0.232416 0.230992 0.233878 0.229634 0.227749 0.230083 0.00000 -6.69393544e-01 5.31649306e-01 -9.92719596e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7014 1.3513 -0.2523 2.1874 -128.4740 -148.4401 -157.0284 5.1790 4.6077 -3.6914 16.1735 -3.7926 -12.3809 5.1790 4.6077 -3.6914 1.8791 49.8078 -4.6107 -40.0919 -68.2943 -6.4608 47.9854 0.5569 12.6099 0.0727 -8210.5532 -6090.7641 -503.0891 -778.9530 -159.0907 -672.2122 189.1558 -206.3014 126.0469 -2567.9073 -1810.3421 -1211.8747 -9.2801 80.2990 -374.6587 0 -1429.2784639 7.29E-9 2.733E-5 12.0245897,-2.8197246,-9.2048651,3.8504784,3.4256789,-2.7444383 C01 [X(C22H16N2O1S1)] -0.6693935 0.5316493 -0.099272 @ 0.000054830 0.000007536 0.000001584 0.000020815 -0.000048178 -0.000017778 -0.000059622 -0.000082554 -0.000017614 -0.000083613 -0.000026797 0.000036060 0.000033617 0.000010988 0.000005955 0.000040306 0.000101411 -0.000019656 -0.000000500 0.000112140 0.000075116 -0.000035347 -0.000108505 -0.000025508 0.000029494 0.000093154 -0.000032441 -0.000008469 -0.000007762 0.000002212 -0.000009729 -0.000002002 -0.000004471 0.000025872 0.000004203 0.000027246 -0.000002078 -0.000002961 -0.000002849 0.000001858 -0.000014846 0.000001525 -0.000022570 -0.000007831 -0.000058593 0.000008218 0.000007621 0.000004031 0.000011306 -0.000011365 -0.000001635 -0.000016414 0.000008119 -0.000002898 0.000017464 -0.000004678 0.000018603 0.000002820 -0.000025495 0.000011673 -0.000028846 0.000007832 0.000003799 0.000025108 0.000016849 -0.000001801 -0.000002974 -0.000021153 -0.000000846 0.000002650 0.000005373 0.000003461 0.000018686 -0.000000573 0.000005161 0.000001907 0.000009647 -0.000006804 -0.000006670 -0.000013309 0.000009114 0.000000713 -0.000003995 -0.000005408 0.000011290 -0.000008412 -0.000000979 -0.000004346 -0.000000180 0.000001415 -0.000000371 -0.000004073 0.000002177 -0.000005836 -0.000002469 -0.000002222 -0.000009542 0.000008279 -0.000001994 -0.000002233 0.000001197 -0.000005034 -0.000003333 0.000002362 -0.000002042 -0.000004394 -0.000001177 0.000008355 -0.000003316 0.000008677 -0.000002115 -0.000005172 -0.000002740 -0.000000497 0.000001000 0.000004569 0.000001414 0.000004883 -0.000001378 -0.000008145 0.000002210 -0.000002098 0.000001427 0.000000330 -0.000005422 0.000001003 340.31319999999977 AuxInfo=1/0/N:23,26,16,21,22,24,25,13,14,17,18,19,20,10,11,9,12,15,5,8,7,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:42SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s2s3;s1s7;s8;s5;s5;s9;s10;s11;s4;s13s14;s12;s12;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s9;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290161 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H16N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.31319999999977 0 1 AuxInfo=1/0/N:23,26,16,21,22,24,25,13,14,17,18,19,20,10,11,9,12,15,5,8,7,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:42SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s2s3;s1s7;s8;s5;s5;s9;s10;s11;s4;s13s14;s12;s12;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s9;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27065.inp" -scrdir="/scratch/" chk=000290161-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 000290161 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 32 16 14 14 12 12 12 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 1 1 31.9720718 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 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 0 0 2 2 0 0 0 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 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 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| 0.000087 0.000037 0.111121 0.026679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.703988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2178.0504561666 300 700 300 93 93 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 42 42 42 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 0 0 340.31319999999977 AuxInfo=1/0/N:23,26,16,21,22,24,25,13,14,17,18,19,20,10,11,9,12,15,5,8,7,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:42SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s2s3;s1s7;s8;s5;s5;s9;s10;s11;s4;s13s14;s12;s12;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s9;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.964877 0.000000 2.707077 2.370498 0.000000 2.854805 4.733394 2.381146 0.000000 4.116220 2.880036 1.451718 2.893411 0.000000 1.892167 3.607586 1.412292 1.284879 2.498769 0.000000 2.742666 1.259958 1.429070 3.635187 2.507706 2.428828 0.000000 1.819721 2.440402 2.413075 3.902660 3.786087 2.630737 1.489498 0.000000 2.879503 2.902416 3.691728 5.262492 4.967613 3.998094 2.479436 1.371733 0.000000 5.086050 2.966610 2.473306 4.029670 1.413596 3.627767 3.060761 4.456893 5.455381 0.000000 4.831511 4.037571 2.481138 3.038159 1.413408 3.081677 3.644297 4.795537 6.015717 2.456402 0.000000 3.489694 4.352641 4.997935 6.221711 6.345607 5.031255 3.900410 2.585363 1.461168 6.879235 7.340875 0.000000 6.422099 4.162981 3.764101 4.994394 2.439483 4.830373 4.411450 5.840475 6.814813 1.411694 2.827712 8.253728 0.000000 6.222325 4.982120 3.769048 4.235526 2.439479 4.435049 4.833917 6.102192 7.270295 2.828616 1.410970 8.641453 2.445316 0.000000 3.320261 6.025675 3.725729 1.412909 4.294968 2.426382 4.853935 4.803250 6.088614 5.412261 4.262707 6.807964 6.312590 5.360508 0.000000 6.908948 5.038177 4.272647 5.083340 2.821006 5.161092 5.148605 6.546621 7.619511 2.451500 2.451005 9.048708 1.413496 1.414260 6.294641 0.000000 4.905965 5.056686 6.159982 7.587237 7.415933 6.363788 4.911215 3.800049 2.468918 7.808239 8.446931 1.429397 9.134623 9.685351 8.226124 9.997216 0.000000 3.311943 5.390125 5.480097 6.163703 6.914436 5.133217 4.668663 3.191701 2.560014 7.601545 7.807670 1.428441 9.002337 9.176377 6.454620 9.712916 2.448953 0.000000 4.543586 7.069014 4.749828 2.423038 5.070881 3.578587 5.953710 5.992301 7.275544 5.989490 4.981145 7.986042 6.716216 5.833965 1.421965 6.650586 9.404098 7.584380 0.000000 3.314182 6.578701 4.449543 2.495304 5.234681 3.090916 5.356212 4.995246 6.143794 6.473884 5.137237 6.630650 7.443817 6.318390 1.424816 7.381387 8.042412 6.072113 2.456917 0.000000 5.871361 6.459103 7.439666 8.666666 8.744265 7.496506 6.252640 5.037602 3.777615 9.175487 9.745329 2.472744 10.517008 11.016817 9.153744 11.370751 1.407580 2.830528 10.308951 8.826848 0.000000 4.621755 6.721458 6.886455 7.452350 8.322704 6.484088 6.062323 4.593686 3.833855 8.999515 9.196768 2.465374 10.401835 10.572289 7.602051 11.121535 2.817160 1.409002 8.681725 7.078981 2.446294 0.000000 5.759546 7.185615 7.758222 8.613111 9.150182 7.553458 6.745817 5.364323 4.316094 9.713198 10.085721 2.857139 11.097572 11.424280 8.883929 11.888813 2.444484 2.453016 9.991000 8.407126 1.415452 1.415463 0.000000 5.468688 8.374091 6.071753 3.721682 6.457063 4.813013 7.214638 7.084122 8.301871 7.398576 6.290494 8.844208 8.101878 7.103924 2.454635 7.971956 10.271276 8.248883 1.409228 2.829483 11.050144 9.201565 10.571320 0.000000 4.511311 7.969947 5.842865 3.768822 6.585512 4.466503 6.736180 6.273462 7.342293 7.794711 6.410682 7.657254 8.710811 7.500227 2.455293 8.584939 9.056025 6.900990 2.825622 1.411193 9.698591 7.725895 9.106969 2.444719 0.000000 5.462640 8.777634 6.539668 4.253322 7.116477 5.179233 7.559165 7.212449 8.338403 8.204725 6.916143 8.703918 9.009641 7.855320 2.842134 8.856218 10.119872 7.948584 2.451894 2.454322 10.775758 8.769529 10.168787 1.415977 1.414430 0.000000 3.809893 2.455605 3.953528 5.875239 5.018271 4.592346 2.554442 2.061830 1.100920 5.292238 6.121643 2.178259 6.572939 7.256413 6.855991 7.455839 2.610840 3.502593 8.021698 7.025025 4.017705 4.643191 4.856273 9.134059 8.283187 9.257526 0.000000 5.014427 2.613941 2.692384 4.457682 2.177749 3.861657 2.862140 4.167976 5.003405 1.092890 3.444885 6.398190 2.179960 3.921450 5.814489 3.443640 7.241274 7.194678 6.396942 6.852431 8.600119 8.559780 9.193388 7.793466 8.172265 8.591260 4.761583 0.000000 4.543598 4.490288 2.703959 2.719777 2.176935 2.896229 3.891034 4.788667 6.037339 3.444647 1.093162 7.252096 3.920851 2.179757 3.744407 3.443825 8.419163 7.575594 4.603090 4.404607 9.649722 8.923474 9.879878 5.805513 5.645187 6.257254 6.284358 4.344490 0.000000 7.241012 4.688168 4.641505 5.943073 3.430260 5.741675 5.109751 6.531470 7.391927 2.170731 3.922930 8.823397 1.095231 3.439922 7.248453 2.180297 9.608469 9.645575 7.568144 8.422464 10.993113 11.024927 11.646688 8.947176 9.676958 9.919372 7.046032 2.504265 5.016063 0.000000 6.924096 5.941842 4.648859 4.781575 3.430406 5.143367 5.749733 6.944290 8.127487 3.923857 2.170578 9.460935 3.439807 1.095248 5.724904 2.180982 10.524458 9.933293 6.130409 6.587458 11.832125 11.309942 12.195921 7.284285 7.664408 7.985637 8.152465 5.016680 2.504761 4.348363 0.000000 7.998747 6.025857 5.368098 6.075572 3.916464 6.232616 6.216988 7.630572 8.678173 3.443620 3.443000 10.115820 2.180313 2.180751 7.220355 1.095458 11.031376 10.802816 7.463783 8.324036 12.413797 12.211165 12.961872 8.736520 9.474534 9.670046 8.466953 4.348941 4.349076 2.514299 2.514657 0.000000 5.422368 4.713204 6.207187 7.913675 7.328698 6.646036 4.845602 4.015972 2.651686 7.578979 8.394551 2.182079 8.835545 9.543364 8.705452 9.744880 1.096883 3.442222 9.888832 8.638647 2.172500 3.914043 3.437897 10.856974 9.745542 10.798674 2.315640 6.970919 8.470394 9.230730 10.409173 10.736627 0.000000 2.506306 5.360465 4.978486 5.303147 6.430020 4.392267 4.431459 2.960866 2.828582 7.226181 7.243140 2.196720 8.621187 8.634822 5.459166 9.250963 3.450663 1.094160 6.564191 5.039114 3.924420 2.160673 3.434594 7.176620 5.831558 6.858278 3.904548 6.913296 6.943043 9.328520 9.351205 10.346406 4.360263 0.000000 4.993306 6.980976 4.707677 2.611358 4.788063 3.766314 5.971882 6.219222 7.526461 5.502764 4.745970 8.360290 6.099003 5.423476 2.168499 6.065820 9.747801 8.095942 1.094396 3.440065 10.729707 9.255394 10.513929 2.188001 3.919735 3.451343 8.169607 5.913519 4.590952 6.869869 5.774703 6.816690 10.145204 7.128807 0.000000 2.846760 6.107965 4.188891 2.754683 5.114961 2.940053 4.905245 4.433647 5.496569 6.424573 5.048461 5.941560 7.464548 6.322833 2.189058 7.426177 7.316359 5.423258 3.451259 1.095836 8.094312 6.434714 7.713795 3.924917 2.177356 3.445569 6.379139 6.784122 4.246631 8.467998 6.611821 8.407852 7.907373 4.455891 4.344325 0.000000 6.917756 7.133304 8.331492 9.682540 9.581687 8.486703 7.075238 5.961136 4.640958 9.932674 10.601483 3.461535 11.237855 11.832207 10.216544 12.126848 2.172247 3.925845 11.376384 9.903996 1.095321 3.441000 2.181515 12.137365 10.785835 11.870181 4.681540 9.316795 10.545516 11.655254 12.658647 13.145690 2.499160 5.019730 11.772354 9.153412 0.000000 4.958503 7.555174 7.442093 7.682589 8.893304 6.849839 6.778023 5.288872 4.725006 9.645882 9.695635 3.454158 11.049391 11.092264 7.630456 11.712893 3.912679 2.170068 8.634650 6.980656 3.439445 1.095525 2.178925 8.990767 7.435851 8.441551 5.619078 9.253771 9.344296 11.712027 11.784189 12.807977 5.009560 2.477069 9.288824 6.401621 4.347470 0.000000 6.747822 8.276557 8.832279 9.596334 10.232726 8.575228 7.838861 6.447510 5.411419 10.802844 11.152437 3.952629 12.189488 12.499607 9.782984 12.979446 3.438315 3.444334 10.859341 9.231032 2.183130 2.182350 1.095494 11.352793 9.825228 10.875539 5.928284 10.274153 10.917110 12.733272 13.257567 14.054051 4.344046 4.334019 11.419978 8.548458 2.516946 2.511577 0.000000 6.444962 9.208344 6.910203 4.591982 7.175558 5.720270 8.085664 8.015700 9.235556 7.997580 6.994696 9.787833 8.593161 7.667220 3.444461 8.443641 11.208295 9.189342 2.170137 3.925111 11.981348 10.118928 11.489254 1.095638 3.439270 2.181241 10.046050 8.386707 6.595402 9.371094 7.812481 9.125376 11.786970 8.120443 2.518733 5.020483 13.065764 9.880115 12.253735 0.000000 4.957749 8.547812 6.550273 4.659659 7.379346 5.197331 7.316237 6.710543 7.658424 8.640497 7.183520 7.812840 9.592960 8.308053 3.445288 9.449623 9.161865 6.943049 3.921321 2.170378 9.684167 7.620044 8.992480 3.439546 1.095823 2.179860 8.638193 9.005803 6.339709 10.581557 8.430075 10.349471 9.914126 5.907097 5.015314 2.497893 10.757715 7.231384 9.630333 4.347708 0.000000 6.434279 9.851698 7.629598 5.348439 8.207682 6.261331 8.625056 8.214798 9.292090 9.288962 7.973716 9.560092 10.070489 8.873013 3.937415 9.884682 10.959126 8.704897 3.444216 3.445961 11.527102 9.411222 10.822993 2.183793 2.181815 1.095281 10.243067 9.671451 7.290739 10.971794 8.946247 10.666522 11.689607 7.614548 4.359345 4.348775 12.620406 8.976843 11.457431 2.516532 2.513973 0.000000 C22H16N2OS 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 0 0 340.31319999999977 AuxInfo=1/0/N:23,26,16,21,22,24,25,13,14,17,18,19,20,10,11,9,12,15,5,8,7,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,25.1/rA:42SO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s1s3s4;s2s3;s1s7;s8;s5;s5;s9;s10;s11;s4;s13s14;s12;s12;s15;s15;s17;s18;s21s22;s19;s20;s24s25;s9;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2211864 0.1250626 0.0825356 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= 18528 NPrTT= 94988 LenC2= 15018 LenP2D= 45681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 8.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 278 278 278 278 278 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1428.76698032911 -1427.95073477861 0.816245550500 -1428.77957688050 -0.828842101885 -1429.15845299969 -0.378876119192 -1429.19399062399 -0.035537624299 -1429.27239475561 -0.078404131620 -1429.27617754617 -0.003782790564 -1429.27808784407 -0.001910297895 -1429.27829132343 -0.000203479362 -1429.27831198563 -0.000020662205 -1429.27846967081 -0.000157685172 -1429.27847840808 -0.000008737275 -1429.27847112472 0.000007283359 -1429.27848063963 -0.000009514908 -1429.27848109587 -0.000000456239 -1429.27848110868 -0.000000012807 -1429.27848110889 -0.000000000215 -1429.27848110893 -0.000000000040 -1429.27848110891 0.000000000025 -1429.27848111 19 1.422959018259e+03 -7.699371259250e+03 2.669083303716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292726 IEndB= 292726 NGot= 939524096 MDV= 939338311 LenX= 939338311 LenY= 939247870 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.66D+03 2.80D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.48D+02 3.38D+00. 126 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.50D+00 1.18D-01. 126 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 9.83D-04 2.45D-03. 108 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.41D-07 3.15D-05. 25 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.04D-11 3.34D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.20D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 639 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.877 -16.878 354.581 10.076 12.156 143.375 917.292 -51.784 719.633 28.648 41.360 268.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5857.100S 2018-04-12T16:21:00.000+02:00 -88.12406 -18.75883 -14.07567 -14.01418 -10.02682 -10.02237 -9.95829 -9.95813 -9.95350 -9.93493 -9.93234 -9.92132 -9.92047 -9.91993 -9.91949 -9.91920 -9.91403 -9.91327 -9.91279 -9.91215 -9.91196 -9.91167 -9.91150 -9.91139 -9.90947 -9.90839 -7.72536 -5.74761 -5.74373 -5.73538 -0.97693 -0.91988 -0.85965 -0.79806 -0.78797 -0.77435 -0.76442 -0.71799 -0.69245 -0.68882 -0.68255 -0.68137 -0.67926 -0.66405 -0.61916 -0.59030 -0.57268 -0.55967 -0.55836 -0.55282 -0.54186 -0.52125 -0.50262 -0.49016 -0.47258 -0.46387 -0.44401 -0.44085 -0.43194 -0.42654 -0.42058 -0.41146 -0.39901 -0.39636 -0.39429 -0.39235 -0.38758 -0.38087 -0.37904 -0.37760 -0.37203 -0.35673 -0.34649 -0.33598 -0.33406 -0.32701 -0.32331 -0.32265 -0.31703 -0.31228 -0.31149 -0.30802 -0.29818 -0.27104 -0.25726 -0.24510 -0.23998 -0.23542 -0.23143 -0.22583 -0.22198 -0.20696 -0.19345 -0.11101 -0.06525 -0.05001 -0.04799 -0.04365 -0.04062 -0.03106 -0.02491 0.00080 0.01903 0.03209 0.08625 0.08985 0.09286 0.09439 0.09594 0.09975 0.11526 0.12136 0.12548 0.12882 0.12938 0.13028 0.13671 0.13838 0.14493 0.14986 0.15270 0.15749 0.15845 0.16366 0.16614 0.18318 0.19304 0.20055 0.20884 0.21283 0.21536 0.22024 0.22804 0.22900 0.23346 0.24456 0.25341 0.25658 0.25988 0.26671 0.27147 0.27490 0.27971 0.28422 0.28722 0.28817 0.29636 0.30095 0.31126 0.31639 0.31939 0.32317 0.32870 0.33144 0.33688 0.34021 0.34119 0.34548 0.35125 0.35269 0.35537 0.35950 0.36306 0.36532 0.36916 0.37137 0.37781 0.38004 0.38276 0.38438 0.38864 0.39371 0.39642 0.39716 0.40030 0.40572 0.40921 0.41190 0.41848 0.42276 0.42623 0.43462 0.43774 0.44000 0.44972 0.45308 0.45576 0.46627 0.47258 0.47733 0.48223 0.48646 0.49053 0.49506 0.51106 0.53461 0.54846 0.55459 0.56547 0.57367 0.57842 0.59237 0.60446 0.60991 0.61456 0.61728 0.62066 0.62618 0.62905 0.63617 0.63984 0.65219 0.65798 0.67306 0.67994 0.68792 0.69481 0.70824 0.72282 0.73005 0.73749 0.77209 0.78683 0.80001 0.80394 0.83578 0.85086 0.88124 0.89905 0.90351 0.90564 0.91229 0.91640 0.92020 0.92291 0.93205 0.95436 0.95675 0.96398 0.97845 0.98858 0.99451 1.00758 1.02168 1.03287 1.04378 1.04877 1.07301 1.10632 1.11134 1.11626 1.13220 1.15823 1.16034 1.17456 1.18729 1.19896 1.24185 1.25261 1.27959 1.30118 1.32465 1.33717 1.42762 1.43965 1.46569 1.48100 1.48952 1.53024 1.69008 5.10726 5.18012 5.32568 7.54107 22.25653 22.32121 22.33465 22.42825 22.44635 22.51580 22.52533 22.53388 22.54134 22.55054 22.55685 22.58490 22.62555 22.62830 22.64721 22.66507 22.66690 22.67513 22.76020 22.76342 22.76690 22.77501 31.50763 31.56336 41.54676 191.81983 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 41 42 S O N N C C C 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 H H 0.139385 -0.213595 -0.318123 0.017384 0.479615 -0.229043 0.244646 -0.253527 -0.230332 -0.344066 -0.342161 0.466433 -0.218507 -0.218472 0.283670 -0.239809 -0.390320 -0.353091 -0.381138 -0.349856 -0.241075 -0.246606 -0.234240 -0.201008 -0.216949 -0.250015 0.261184 0.261422 0.255900 0.230189 0.229770 0.230706 0.236034 0.242240 0.256544 0.252088 0.232415 0.231009 0.233867 0.229631 0.227737 0.230063 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 26 S O N N C C C C C C C C C C C C C C C C C C C C C C 0.139385 -0.213595 -0.318123 0.017384 0.479615 -0.229043 0.244646 -0.253527 0.030853 -0.082644 -0.086261 0.466433 0.011682 0.011298 0.283670 -0.009103 -0.154285 -0.110851 -0.124594 -0.097768 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