Gaussian 09 GINC-KIMIK2025 CBGUSER 000232937 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 417.2071999999997 0 1 AuxInfo=1/0/N:28,24,22,23,18,19,21,26,20,15,16,14,27,25,10,12,11,17,13,2,1,6,7,8,9,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1/rA:43ClClSO1NNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s5s9s10;s6s8s10;s3s5s7;s5;s6;s15;s4s8s9;s14;s14;s16;s16;s18;s19;s22s23;s1s20;s21;s2s25s26;s3;s6;s15;s15;s8;s18;s19;s20;s21;s22;s23;s24;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2725.inp" -scrdir="/scratch/" chk=000232937.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 000232937 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 35 35 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 28 25 27 13 28 17 11 13 14 12 15 29 10 13 12 17 32 11 17 11 12 18 19 16 30 31 20 21 22 33 23 34 25 35 26 36 24 37 24 38 39 27 27 40 41 42 43 1.7112 1.7104 1.742 1.8025 1.2065 1.4079 1.4425 1.4405 1.3745 1.4841 1.0263 1.415 1.3291 1.3849 1.5192 1.0225 1.3517 1.3765 1.4478 1.4133 1.4052 1.4043 1.5088 1.1181 1.1182 1.4017 1.4039 1.3961 1.0928 1.3973 1.09 1.3972 1.0921 1.3966 1.0917 1.3992 1.0902 1.3984 1.0897 1.0885 1.4014 1.3985 1.0923 1.0988 1.0979 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 13 11 11 13 12 12 15 10 12 12 17 11 7 7 11 5 5 9 6 6 8 3 3 5 5 5 18 6 6 6 16 16 30 15 15 20 4 4 8 14 14 22 14 14 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 1 1 20 21 21 27 2 2 25 3 3 3 41 41 42 3 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 28 28 28 28 13 14 14 15 29 29 13 17 32 32 17 11 12 12 9 10 10 8 10 10 5 7 7 18 19 19 16 30 31 30 31 31 20 21 21 8 9 9 22 33 33 23 34 34 25 35 35 26 36 36 24 37 37 24 38 38 23 39 39 20 27 27 27 40 40 25 26 26 41 42 43 42 43 43 102.4479 105.6665 126.7191 127.6089 123.9282 118.2827 117.7873 105.2886 123.5843 121.062 115.3535 117.4766 110.4082 130.379 119.2123 128.6573 105.3909 125.9506 123.3127 121.0286 115.6587 119.8207 126.9056 113.2366 119.0945 119.6769 121.2264 109.0361 109.8523 110.2098 110.9729 110.1802 106.5712 119.863 119.8946 120.2424 112.0136 129.8738 118.1117 118.9171 120.553 120.5129 118.8188 121.266 119.9042 119.2349 120.9038 119.8612 120.339 120.1008 119.5601 120.4531 119.5018 120.0449 120.5301 119.4916 119.9766 120.0312 119.96 120.0068 119.5978 119.9222 120.4799 119.4174 120.5107 120.0719 119.9595 119.7559 120.2846 111.87 107.797 111.8622 108.7823 107.6609 108.7947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 28 28 13 13 13 13 13 14 14 11 11 14 14 11 11 13 13 15 15 29 29 12 12 12 29 29 29 13 13 10 10 17 17 32 32 12 12 32 32 17 17 11 11 7 7 12 12 7 7 11 11 5 5 19 19 5 5 18 18 6 6 30 30 31 31 15 15 21 21 15 15 20 20 14 14 33 33 14 14 34 34 16 16 35 35 16 16 36 36 18 18 37 37 19 19 38 38 1 1 20 20 21 21 40 40 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 13 13 28 28 28 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 10 10 13 13 12 12 12 12 17 17 17 17 11 11 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 5 7 41 42 43 9 10 9 10 3 7 3 7 18 19 18 19 8 10 8 10 16 30 31 16 30 31 11 12 3 5 6 10 6 10 4 9 4 9 5 10 4 8 5 9 5 9 6 8 6 8 22 33 22 33 23 34 23 34 20 21 20 21 20 21 25 35 25 35 26 36 26 36 24 37 24 37 24 38 24 38 1 27 1 27 27 40 27 40 23 39 23 39 22 39 22 39 2 26 2 26 2 25 2 25 -169.6862 7.943 -58.7098 -178.2628 62.1736 -178.6718 0.9334 2.1303 -178.2644 177.0546 -0.8825 -3.757 178.3059 -43.9813 135.4756 136.9937 -43.5494 -0.3432 179.5398 179.1683 -0.9487 -173.8526 64.3355 -52.7959 6.6336 -115.1782 127.6904 0.2224 179.9729 -177.3568 0.4048 179.9666 0.0778 -0.198 179.9132 179.6266 -0.0814 -0.2174 -179.9254 -179.5698 0.9004 179.9672 -0.3856 -0.7525 178.8667 179.4652 -0.9156 0.7408 -179.3676 -179.527 0.3645 -179.2454 2.2513 1.3064 -177.1969 178.7818 -2.4313 -1.7732 177.0137 -99.0547 80.8803 22.0759 -157.9891 139.8705 -40.1945 -179.564 0.5015 0.5013 -179.4333 179.6603 -0.4644 -0.4049 179.4703 0.0355 -179.7781 178.5395 -1.2742 0.9064 -179.5675 -177.8974 1.6287 179.8018 -0.2716 -0.263 179.6636 0.0719 -179.9169 -179.804 0.2072 -0.8805 179.6335 178.9321 -0.5539 0.4004 179.8861 -179.1235 0.3623 -0.089 179.8683 179.9846 -0.0581 -179.8839 0.1586 0.1049 -179.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 16407 LenP2D= 49018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.04D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00166 0.00338 0.00885 0.00952 0.01143 0.01182 0.01228 0.01287 0.01543 0.01695 0.01721 0.01747 0.01791 0.01976 0.02005 0.02057 0.02062 0.02085 0.02086 0.02095 0.02101 0.02105 0.02106 0.02112 0.02115 0.02118 0.02121 0.02123 0.02168 0.02225 0.02439 0.02502 0.02859 0.03499 0.05064 0.05948 0.06484 0.09753 0.10007 0.10442 0.12057 0.12913 0.13725 0.15877 0.15980 0.15993 0.15998 0.15999 0.16000 0.16002 0.16015 0.16038 0.16091 0.16152 0.17365 0.20103 0.20721 0.21978 0.22011 0.22105 0.22810 0.23489 0.23574 0.23604 0.24282 0.24789 0.24878 0.24991 0.25004 0.25014 0.25039 0.25107 0.25369 0.25506 0.25566 0.26268 0.27807 0.28389 0.31665 0.31783 0.31817 0.31981 0.32573 0.33809 0.33874 0.33914 0.34251 0.34516 0.34579 0.34607 0.34632 0.34789 0.34802 0.34840 0.34908 0.35039 0.36337 0.39029 0.40732 0.41016 0.41518 0.41670 0.41930 0.42423 0.42660 0.43399 0.43473 0.43969 0.44245 0.45323 0.45440 0.45693 0.45892 0.46096 0.46190 0.46412 0.47479 0.50341 0.51626 0.53588 0.56972 0.98445 RFO step: Lambda=-1.19998540D-08. 1 2 3 0.00191765 0.00000165 0.00000000 0.00000079 0.00000009 0.00000009 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 R46 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 A72 A73 A74 A75 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 D105 3.41765 3.41486 3.41394 3.55922 2.38366 2.68017 2.69230 2.72176 2.59174 2.77765 1.93393 2.66115 2.53171 2.60718 2.81114 1.93376 2.54187 2.61959 2.69530 2.65604 2.67557 2.67577 2.88047 2.09669 2.09710 2.67093 2.67977 2.66537 2.06424 2.66750 2.06881 2.66547 2.06925 2.66299 2.06937 2.67239 2.06956 2.67111 2.06982 2.06980 2.66601 2.66769 2.06694 2.07574 2.08019 2.07607 1.70833 1.85282 2.19521 2.23508 2.19852 2.00929 2.07039 1.81723 2.19668 2.12773 1.95853 2.02119 1.95736 2.26891 2.05691 2.21778 1.82066 2.24473 2.14637 2.13297 2.00383 2.13093 2.17394 1.97659 2.08340 2.09769 2.10187 1.94281 1.94159 1.89480 1.91498 1.89920 1.86837 2.09256 2.10973 2.08053 2.02042 2.21974 2.04299 2.08421 2.09084 2.10773 2.08706 2.10037 2.09562 2.10011 2.10660 2.07647 2.10212 2.09395 2.08711 2.10449 2.08215 2.09654 2.10086 2.08407 2.09815 2.08750 2.09821 2.09742 2.06851 2.11656 2.09810 2.09487 2.10769 2.08061 2.11903 2.07353 2.09062 1.91114 1.83508 1.91130 1.94049 1.92278 1.94097 -3.00801 0.06621 -1.05492 -3.14118 1.05511 -3.13304 0.01385 0.02162 -3.11467 3.06850 -0.01271 -0.08656 3.11542 -0.73571 2.38270 2.42183 -0.74295 0.02590 -3.12227 3.05830 -0.08987 -2.71698 1.42461 -0.62690 0.53726 -1.60435 2.62733 0.00410 -3.13777 -3.07409 0.00539 3.12548 -0.00998 -0.04180 3.10592 -3.14133 0.00877 0.02382 -3.10927 -3.13062 0.00440 -3.13707 -0.00509 -0.01158 3.13543 3.13025 -0.00593 0.01429 -3.13338 -3.12759 0.00792 3.13528 0.02381 0.01692 -3.09454 3.13471 -0.02472 -0.03031 3.09344 -2.33761 0.83346 -0.18078 2.99029 1.85811 -1.25400 -3.10731 0.03619 0.00530 -3.13439 3.11192 -0.02656 -0.00040 -3.13888 0.00607 -3.13458 3.11723 -0.02342 0.02082 -3.13681 -3.10298 0.02257 3.14045 -0.00648 -0.00301 3.13324 -0.00335 -3.13906 3.13514 -0.00057 -0.01544 3.13695 3.12520 -0.00559 0.00186 3.13266 -3.12356 0.00724 -0.00099 3.13880 -3.13710 0.00269 -3.14115 0.00220 -0.00534 3.13800 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00058 -0.00058 -0.00003 -0.00003 0.00144 0.00141 0.00146 0.00087 0.00085 0.00089 0.00011 0.00001 -0.00008 -0.00009 0.00007 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00008 -0.00002 0.00000 0.00006 0.00001 0.00002 -0.00008 -0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00004 -0.00188 -0.00175 -0.00180 -0.00167 -0.00185 -0.00172 0.00009 0.00007 -0.00003 -0.00006 -0.00011 0.00004 0.00002 0.00017 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00010 -0.00016 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00004 0.00012 0.00008 -0.00013 -0.00010 -0.00008 -0.00004 0.00007 0.00007 0.00005 -0.00012 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00003 0.00004 -0.00010 0.00000 -0.00002 0.00006 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00013 -0.00001 -0.00004 0.00001 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00006 0.00006 -0.00005 -0.00003 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00005 0.00005 0.00007 -0.00006 -0.00004 -0.00005 -0.00006 -0.00010 0.00006 0.00007 0.00008 -0.00010 0.00007 -0.00019 -0.00003 0.00002 0.00006 0.00012 0.00015 -0.00013 -0.00014 -0.00024 -0.00025 -0.00085 -0.00090 -0.00001 -0.00007 0.00191 0.00186 0.00188 0.00105 0.00100 0.00102 0.00020 0.00005 -0.00012 -0.00015 0.00004 0.00010 -0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00015 -0.00006 0.00001 0.00000 -0.00016 0.00000 -0.00004 0.00013 0.00007 0.00002 -0.00008 -0.00014 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00175 -0.00157 -0.00165 -0.00146 -0.00170 -0.00152 0.00018 0.00014 0.00000 -0.00004 -0.00022 -0.00019 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00006 0.00005 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00002 0.00000 3.41772 3.41492 3.41399 3.55910 2.38369 2.68017 2.69233 2.72175 2.59173 2.77761 1.93393 2.66114 2.53168 2.60723 2.81104 1.93376 2.54185 2.61965 2.69533 2.65602 2.67559 2.67577 2.88050 2.09668 2.09709 2.67090 2.67980 2.66537 2.06424 2.66751 2.06881 2.66550 2.06926 2.66297 2.06937 2.67240 2.06956 2.67111 2.06982 2.06980 2.66600 2.66772 2.06695 2.07575 2.08020 2.07608 1.70833 1.85281 2.19523 2.23506 2.19865 2.00928 2.07035 1.81724 2.19670 2.12767 1.95856 2.02117 1.95736 2.26893 2.05690 2.21777 1.82066 2.24474 2.14635 2.13300 2.00382 2.13090 2.17396 1.97660 2.08340 2.09769 2.10186 1.94287 1.94166 1.89474 1.91495 1.89917 1.86835 2.09258 2.10970 2.08053 2.02048 2.21969 2.04298 2.08422 2.09083 2.10774 2.08706 2.10035 2.09563 2.10012 2.10662 2.07644 2.10210 2.09396 2.08712 2.10449 2.08216 2.09654 2.10085 2.08407 2.09815 2.08750 2.09821 2.09743 2.06850 2.11658 2.09809 2.09489 2.10769 2.08059 2.11904 2.07353 2.09061 1.91119 1.83512 1.91136 1.94044 1.92273 1.94091 -3.00807 0.06611 -1.05486 -3.14111 1.05519 -3.13314 0.01392 0.02143 -3.11470 3.06853 -0.01265 -0.08644 3.11557 -0.73584 2.38257 2.42159 -0.74320 0.02505 -3.12318 3.05829 -0.08994 -2.71506 1.42647 -0.62502 0.53831 -1.60335 2.62835 0.00429 -3.13772 -3.07420 0.00523 3.12552 -0.00989 -0.04182 3.10595 -3.14136 0.00875 0.02385 -3.10923 -3.13048 0.00434 -3.13706 -0.00509 -0.01174 3.13543 3.13021 -0.00580 0.01436 -3.13337 -3.12767 0.00779 3.13527 0.02380 0.01692 -3.09455 3.13473 -0.02470 -0.03030 3.09345 -2.33936 0.83190 -0.18243 2.98883 1.85641 -1.25552 -3.10713 0.03634 0.00530 -3.13442 3.11170 -0.02675 -0.00043 -3.13888 0.00606 -3.13457 3.11724 -0.02340 0.02081 -3.13682 -3.10299 0.02257 3.14044 -0.00646 -0.00299 3.13330 -0.00330 -3.13904 3.13516 -0.00057 -0.01544 3.13696 3.12519 -0.00559 0.00187 3.13266 -3.12356 0.00723 -0.00099 3.13883 -3.13713 0.00268 -3.14115 0.00217 -0.00532 3.13800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.009539 0.001918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.822701e-08 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 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 28 25 27 13 28 17 11 13 14 12 15 29 10 13 12 17 32 11 17 11 12 18 19 16 30 31 20 21 22 33 23 34 25 35 26 36 24 37 24 38 39 27 27 40 41 42 43 1.8085 1.8071 1.8066 1.8835 1.2614 1.4183 1.4247 1.4403 1.3715 1.4699 1.0234 1.4082 1.3397 1.3797 1.4876 1.0233 1.3451 1.3862 1.4263 1.4055 1.4159 1.416 1.5243 1.1095 1.1097 1.4134 1.4181 1.4105 1.0923 1.4116 1.0948 1.4105 1.095 1.4092 1.0951 1.4142 1.0952 1.4135 1.0953 1.0953 1.4108 1.4117 1.0938 1.0984 1.1008 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 13 11 11 13 12 12 15 10 12 12 17 11 7 7 11 5 5 9 6 6 8 3 3 5 5 5 18 6 6 6 16 16 30 15 15 20 4 4 8 14 14 22 14 14 23 16 16 25 16 16 26 18 18 24 19 19 24 22 22 23 1 1 20 21 21 27 2 2 25 3 3 3 41 41 42 3 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 28 28 28 28 13 14 14 15 29 29 13 17 32 32 17 11 12 12 9 10 10 8 10 10 5 7 7 18 19 19 16 30 31 30 31 31 20 21 21 8 9 9 22 33 33 23 34 34 25 35 35 26 36 36 24 37 37 24 38 38 23 39 39 20 27 27 27 40 40 25 26 26 41 42 43 42 43 43 97.8801 106.1585 125.7762 128.0604 125.9661 115.1241 118.6246 104.1195 125.8604 121.9102 112.2153 115.8057 112.1487 129.9988 117.8524 127.0696 104.3162 128.6135 122.9778 122.2104 114.8108 122.0932 124.5576 113.2505 119.3698 120.1886 120.4281 111.315 111.2451 108.5638 109.7202 108.8162 107.0495 119.8947 120.8783 119.2058 115.7615 127.1819 117.0544 119.4164 119.7965 120.7642 119.5796 120.3424 120.0701 120.3274 120.6994 118.9731 120.4425 119.9745 119.5828 120.5785 119.2985 120.123 120.3702 119.4082 120.2152 119.6048 120.2188 120.1735 118.5169 121.2701 120.2123 120.0272 120.7615 119.2104 121.4117 118.8045 119.7837 109.5002 105.1423 109.5092 111.1821 110.167 111.2092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 28 28 13 13 13 13 13 14 14 11 11 14 14 11 11 13 13 15 15 29 29 12 12 12 29 29 29 13 13 10 10 17 17 32 32 12 12 32 32 17 17 11 11 7 7 12 12 7 7 11 11 5 5 19 19 5 5 18 18 6 6 30 30 31 31 15 15 21 21 15 15 20 20 14 14 33 33 14 14 34 34 16 16 35 35 16 16 36 36 18 18 37 37 19 19 38 38 1 1 20 20 21 21 40 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 13 13 28 28 28 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 10 10 13 13 12 12 12 12 17 17 17 17 11 11 17 17 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 5 7 41 42 43 9 10 9 10 3 7 3 7 18 19 18 19 8 10 8 10 16 30 31 16 30 31 11 12 3 5 6 10 6 10 4 9 4 9 5 10 4 8 5 9 5 9 6 8 6 8 22 33 22 33 23 34 23 34 20 21 20 21 20 21 25 35 25 35 26 36 26 36 24 37 24 37 24 38 24 38 1 27 1 27 27 40 27 40 23 39 23 39 22 39 22 39 2 26 2 26 2 25 2 -172.3463 3.7933 -60.4424 -179.9763 60.4534 -179.5099 0.7938 1.2389 -178.4573 175.8122 -0.728 -4.9594 178.5003 -42.153 136.5188 138.7605 -42.5676 1.4839 -178.8931 175.2278 -5.1492 -155.6713 81.6239 -35.9187 30.7825 -91.9224 150.535 0.2347 -179.781 -176.1323 0.3085 179.0765 -0.572 -2.3952 177.9562 -179.9847 0.5026 1.3648 -178.1479 -179.3715 0.2518 -179.7409 -0.2918 -0.6635 179.6467 179.3501 -0.3397 0.8188 -179.5296 -179.1977 0.4539 179.6381 1.3645 0.9694 -177.3041 179.6058 -1.4164 -1.7365 177.2412 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 417.2071999999997 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7.295132 8.632263 6.405840 8.616625 10.796045 4.358007 2.834117 8.604676 11.674766 11.428208 2.445928 2.443285 13.044707 12.829272 13.583751 1.410793 1.411682 0.000000 10.078705 9.670499 1.883461 8.342679 4.166940 5.490353 2.927342 6.622706 6.303218 4.325873 4.963521 5.391919 2.782831 5.001384 6.850293 7.143207 7.083242 6.165966 5.071268 8.060721 6.898999 7.179182 6.264408 7.225533 8.687896 7.618271 8.487401 0.000000 6.271260 6.559223 5.306828 5.618194 4.680072 1.023393 2.665202 3.297498 4.830750 2.570376 3.981663 2.029821 4.001172 6.119862 2.156187 2.636830 4.582387 6.913514 6.951210 3.722858 2.924721 8.306883 8.340081 8.944377 4.724452 4.122899 4.890355 4.706652 0.000000 5.193328 6.625643 7.739177 5.253701 6.479036 2.138566 5.011709 3.304220 5.606477 4.289151 5.355296 3.022518 6.231700 7.825793 1.109521 2.166976 4.724379 8.229454 8.916815 2.617364 3.461736 9.620428 10.214415 10.534932 4.024938 4.618819 4.844323 7.286434 2.742013 0.000000 5.850570 6.587901 7.792101 4.531232 6.239781 2.104907 5.005329 2.698865 5.103285 4.084858 5.012727 2.712429 6.159785 7.532378 1.109735 2.155480 4.097404 8.006191 8.521513 3.166241 2.932600 9.352633 9.800702 10.178689 4.388352 4.224777 4.817000 7.560313 2.985172 1.784534 0.000000 7.844513 8.695247 7.228329 2.430182 5.064901 2.682270 4.613763 1.023303 3.321810 3.301382 3.667896 2.107880 5.442510 6.156472 2.704236 4.144742 2.100282 6.340107 7.308165 5.147353 4.824489 7.624316 8.448410 8.593262 6.458855 6.205392 6.911504 7.488404 3.681255 2.902218 2.157781 0.000000 12.562459 13.074757 4.998659 4.410421 2.682824 6.319372 4.694187 4.822929 2.587904 4.134999 2.842712 5.026509 3.961216 2.175992 7.457155 8.769269 3.778656 1.092347 3.444015 9.877833 9.092258 2.181458 3.922096 3.446282 11.122254 10.428989 11.373849 6.472119 6.599500 7.596322 7.468768 5.676537 0.000000 12.858307 12.307709 2.773396 7.028699 2.710049 6.859792 4.137625 6.461384 4.748534 4.604913 3.953543 5.930009 2.940726 2.183944 8.272099 9.036711 6.009894 3.449973 1.094768 10.321962 8.706043 3.920116 2.177085 3.442140 11.198027 9.726493 10.930837 4.496478 6.678849 8.871384 8.425333 7.463456 4.347950 0.000000 2.874508 4.977468 9.347684 7.530852 8.554067 3.956256 6.745623 5.601719 7.921470 6.332213 7.551204 5.164743 8.059372 9.957065 2.758723 2.185631 7.052629 10.478259 10.945731 1.095001 3.442144 11.882509 12.296854 12.730149 2.164459 3.916636 3.430269 8.490646 4.127918 2.370230 3.379181 5.133104 9.893986 10.760703 0.000000 5.720905 4.947687 7.017515 6.533060 6.357552 2.761073 4.607944 4.469260 6.213575 4.408874 5.600619 3.678300 5.791382 7.696308 2.771059 2.182147 5.740571 8.620890 8.273457 3.436663 1.095063 9.934506 9.641739 10.401862 3.912681 2.169940 3.432794 6.412660 2.744946 3.831048 2.961211 4.521386 8.433218 7.802397 4.352742 0.000000 15.054574 15.439654 6.374248 6.343119 4.631089 8.767718 6.869377 7.191233 4.803334 6.491651 5.144441 7.458694 5.861838 3.430447 9.920725 11.214722 5.976520 2.168077 3.920892 12.359478 11.444592 1.095162 3.438352 2.180310 13.585581 12.757050 13.770930 8.117241 9.013364 10.088625 9.867298 8.006773 2.505274 5.015043 12.395233 10.703685 0.000000 15.296925 14.792399 4.815178 8.385146 4.643297 9.162024 6.494504 8.380865 6.243107 6.797688 5.832084 8.093935 5.218091 3.433743 10.545306 11.422751 7.591743 3.925338 2.170395 12.713466 11.139143 3.439201 1.095303 2.180805 13.643664 12.187892 13.404330 6.633553 9.066312 11.077326 10.611080 9.361781 5.017253 2.498050 13.092926 10.214519 4.347762 0.000000 16.282553 16.208762 6.308754 8.116834 5.360875 9.955868 7.577063 8.685094 6.274734 7.541296 6.291357 8.716135 6.343810 3.920611 11.247380 12.364249 7.589353 3.444864 3.443267 13.606002 12.329112 2.181442 2.180348 1.095290 14.702220 13.527146 14.668551 8.187853 10.039489 11.600062 11.228284 9.595581 4.351614 4.346291 13.810848 11.466646 2.515053 2.515226 0.000000 4.979449 2.885501 8.722181 8.995262 8.608558 5.027121 6.666584 6.944828 8.703895 6.760916 8.009708 6.116202 7.828688 9.935389 4.739243 3.449180 8.245167 10.967741 10.349691 3.915513 2.181481 12.261247 11.719603 12.613016 3.427997 1.093777 2.167084 7.732433 4.752809 5.593987 5.023834 6.897454 10.846683 9.721914 5.010279 2.509264 13.085450 12.168716 13.667460 0.000000 9.465495 8.800018 2.476931 8.225173 4.352118 5.048725 2.780769 6.378536 6.308337 4.161556 4.971362 5.093810 2.947112 5.325031 6.360305 6.497891 6.968677 6.580024 5.367606 7.463724 6.084422 7.650806 6.640223 7.682108 7.999976 6.727643 7.668164 1.098433 4.225394 6.927133 7.041009 7.195320 6.875219 4.662891 8.010672 5.556899 8.623729 6.975927 8.671416 6.755442 0.000000 10.814604 10.288203 2.417089 9.401655 5.058642 6.556518 4.020303 7.720215 7.306351 5.414555 5.976970 6.492418 3.739580 5.705875 7.888098 8.094903 8.144631 6.860845 5.580693 8.951028 7.796604 7.741921 6.633851 7.645309 9.485922 8.400924 9.232112 1.100789 5.734859 8.310182 8.624569 8.588709 7.255211 4.954984 9.393373 7.335376 8.687137 6.864658 8.530998 8.445203 1.814415 0.000000 9.520571 9.446021 2.477177 8.117410 4.285346 5.090875 2.827934 6.321999 6.205090 4.139527 4.895775 5.078933 2.947410 5.242202 6.393623 6.738569 6.875374 6.248033 5.574107 7.542548 6.696006 7.348451 6.782259 7.584606 8.232441 7.460236 8.196195 1.098609 4.288201 6.684565 7.194097 7.134983 6.381148 5.169655 7.859700 6.347778 8.199414 7.279356 8.570970 7.720513 1.801547 1.814854 0.000000 0.3009426 0.0503788 0.0452851 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= 304 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 16298 LenP2D= 48770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.26D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 301 301 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2398.01366053108 -2397.12916393324 0.884496597839 -2398.06576643442 -0.936602501182 -2397.93425075387 0.131515680559 -2398.49756958311 -0.563318829250 -2398.49010218821 0.007467394906 -2398.50378054664 -0.013678358429 -2398.52090864579 -0.017128099151 -2398.52126094903 -0.000352303237 -2398.52129290027 -0.000031951247 -2398.52130074033 -0.000007840060 -2398.52129883822 0.000001902113 -2398.52130036835 -0.000001530132 -2398.52129722733 0.000003141021 -2398.52130656577 -0.000009338441 -2398.52130692552 -0.000000359751 -2398.52130693969 -0.000000014162 -2398.52130693998 -0.000000000293 -2398.52130694000 -0.000000000016 -2398.52130694007 -0.000000000079 -2398.52130694 20 2.390788771408e+03 -1.121964844656e+04 3.644117021980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 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. 1.44732439e+00 -1.78974869e+00 -3.88753899e-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 41 42 43 17 17 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024888731 -0.011998095 0.040622961 0.039295763 -0.027479552 -0.010993363 -0.034397842 -0.015485502 -0.003252883 -0.014404690 0.080690794 0.004679532 0.007246790 -0.002415421 -0.000833435 0.003374995 0.008133658 -0.000864015 0.010770838 0.003447524 0.000324941 -0.003227039 -0.025731982 -0.001648825 -0.007764260 -0.007786684 -0.000618046 -0.017120757 -0.000875128 0.000649402 0.022329329 0.009486687 0.001185908 -0.002556894 -0.006811800 -0.000218825 0.001274071 0.026210958 -0.000609491 0.014657247 0.000722716 0.001291762 -0.009082208 0.004899807 0.002988083 -0.006530114 0.009699875 0.003088018 0.020353087 -0.063007322 -0.003856461 0.006335533 0.005260619 0.005193421 0.002735160 -0.001939447 -0.003815866 -0.002745835 0.002176198 0.001426281 -0.003920762 0.001541784 -0.007120315 -0.004860076 0.006668307 0.005876513 -0.005200271 -0.006604255 -0.006365826 -0.010840962 -0.000007484 0.000203078 -0.017331908 0.008610872 -0.019931054 -0.001217241 -0.000983958 -0.008273271 -0.023437163 0.015877920 0.001190095 0.027976542 -0.011895946 0.003924134 -0.004502114 0.003083933 0.000292768 0.000792515 -0.003206915 -0.003886579 -0.000597809 -0.004609368 0.002505726 -0.002925956 0.002852099 0.000380569 0.001242230 -0.000855044 -0.000602371 0.002254636 -0.001052191 -0.001196232 0.000035456 0.000698631 0.001426564 -0.001320335 0.001298245 -0.001689330 -0.001602694 0.002109397 0.002158709 -0.001870949 -0.002204799 -0.002647507 -0.004712709 0.000001478 -0.000150118 0.001216728 -0.000709303 -0.000482235 -0.000232924 0.001335339 -0.002052730 -0.004008262 -0.000770594 -0.000594931 -0.000367876 0.001623949 0.002295244 0.080690794 0.013610252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2398.54442740667 -2398.54445196158 -0.000024554904 -2398.54445206936 -0.000000107781 -2398.54468361346 -0.000231544097 -2398.54469069340 -0.000007079942 -2398.54468366390 0.000007029496 -2398.54469189677 -0.000008232868 -2398.54469219978 -0.000000303015 -2398.54469220101 -0.000000001228 -2398.54469220138 -0.000000000364 -2398.54469220141 -0.000000000039 -2398.54469220147 -0.000000000055 -2398.54469220 12 2.389795466033e+03 -1.115696959558e+04 3.613209730975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 939524096 MDV= 939295315 LenX= 939295315 LenY= 939183318 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. (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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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S 0.74384 1.22400 0.97490 1.00982 1.09404 0.92293 1.78826 1.80285 1.79613 0.22832 0.22747 0.22777 0.74021 0.92284 0.84003 0.67334 0.96262 0.82058 0.74384 1.22400 0.97486 1.00990 1.09394 0.92128 1.78936 1.79774 1.80014 0.22821 0.22793 0.22740 0.75465 0.85723 0.89173 0.69081 0.86979 0.88868 0.74107 1.22731 0.97830 1.00687 1.09362 0.82087 1.79607 1.78809 1.81069 0.21092 0.21230 0.20914 0.67387 0.56977 0.85406 0.52146 0.30013 0.92313 1.13251 0.85920 0.97397 0.84783 1.29428 1.02383 1.06311 0.43655 0.21487 0.39667 1.15918 0.83099 0.82170 0.75672 0.98138 0.95905 1.14694 0.13280 0.05522 0.43506 1.15905 0.83123 0.81405 0.72672 0.94120 0.98751 1.20530 0.08477 0.18231 0.46594 1.15973 0.83032 0.87605 0.77672 1.02487 0.97928 0.92428 0.08877 0.06429 0.31364 1.15921 0.83105 0.82936 0.75583 0.98797 0.96679 1.14629 0.23803 0.09608 0.46463 1.15965 0.83040 0.87693 0.73789 1.09876 0.91577 0.94446 0.23600 -0.09096 0.31408 1.17407 0.81403 0.74014 0.40977 0.90837 0.84622 0.92471 0.04599 0.00920 0.26414 1.17432 0.81400 0.76933 0.27104 0.87861 0.88263 0.81838 0.13550 -0.03138 0.20931 1.17435 0.81401 0.77415 0.20314 0.89492 0.87172 0.79822 -0.02922 -0.04206 0.15576 1.17438 0.81415 0.76656 0.51800 0.85518 0.84150 0.85270 0.16574 0.00140 0.24184 1.17436 0.81412 0.76301 0.32681 0.78663 0.90715 0.88556 -0.09705 0.00845 -0.00749 1.17426 0.81421 0.72739 0.70415 0.80700 0.89016 0.95997 0.05946 0.12770 0.23469 1.17438 0.81402 0.75412 0.39825 0.88903 0.81012 0.88989 -0.14225 0.11713 -0.19775 1.17452 0.81424 0.78940 0.21706 0.80711 0.87911 0.79613 0.28073 0.06406 0.18321 1.17438 0.81404 0.75719 0.54405 0.92448 0.85248 0.83899 0.04062 0.16956 0.21783 1.17437 0.81407 0.75324 0.54358 0.92654 0.85558 0.83944 0.07076 0.20545 0.17790 1.17436 0.81401 0.75080 0.54903 0.88919 0.81498 0.91823 0.07149 0.20797 0.23333 1.17437 0.81404 0.75099 0.56256 0.92542 0.80484 0.88763 0.19505 0.17362 0.09795 1.17442 0.81413 0.75646 0.53096 0.91645 0.85006 0.83813 0.02140 0.17112 0.14628 1.17441 0.81415 0.75592 0.52576 0.91224 0.84662 0.84661 0.00925 0.15597 0.17617 1.17442 0.81417 0.75621 0.53498 0.93857 0.83389 0.82987 0.14617 0.09951 0.11367 1.17445 0.81392 0.74147 0.67408 0.82048 0.86587 0.86114 0.02965 0.15108 -0.07066 1.17439 0.81407 0.75541 0.51764 0.88332 0.81562 0.91420 -0.05338 0.19760 0.17169 1.17446 0.81395 0.74287 0.67594 0.82904 0.82694 0.89076 0.02529 0.15401 -0.02432 1.17429 0.81432 0.72907 0.81239 0.82843 0.89635 0.96372 0.14079 0.19824 0.25223 0.48412 0.16308 0.51271 0.23712 0.51036 0.26169 0.48789 0.16737 0.51009 0.20979 0.51288 0.22595 0.51020 0.22228 0.51194 0.21977 0.51513 0.25203 0.51562 0.25447 0.51544 0.25299 0.50977 0.22524 0.50536 0.21305 0.50568 0.25178 0.50541 0.21441 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 43 Cl Cl S O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.000044 0.008493 0.262346 -0.242838 -0.279053 -0.398079 -0.037945 -0.475238 -0.022977 -0.136642 0.078255 0.385014 -0.231458 0.438431 -0.498996 0.493049 -0.005576 -0.333617 -0.360930 -0.423396 -0.386470 -0.219425 -0.217107 -0.241456 -0.061486 -0.190567 -0.108933 -0.809828 0.352806 0.250165 0.227955 0.344735 0.280117 0.261167 0.267525 0.268292 0.232847 0.229914 0.231566 0.264998 0.281584 0.242535 0.280181 0.00000 1.06599329e+00 -1.92209782e+00 3.11830185e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7095 -4.8855 0.0793 5.5871 -189.1231 -198.2633 -177.2171 20.3688 2.4760 6.2149 -0.9219 -10.0621 10.9841 20.3688 2.4760 6.2149 -599.4559 -64.5791 84.2951 -26.1981 56.5660 22.8656 -68.0393 30.9621 33.3550 -11.1789 -24848.7064 -3919.2210 -963.9875 198.6063 445.7221 415.0745 -288.6236 186.2020 -222.2014 -4834.6413 -4161.3567 -762.6701 147.7103 83.6524 30.9980 0 -2398.5446922 4.491E-9 1.009E-5 -0.6854374,-7.4809544,8.1663918,15.143732,1.8408417,4.6206383 C01 [X(C19H15Cl2N5O1S1)] 1.0659933 -1.9220978 0.031183 @ 0.000016311 0.000002994 0.000011434 0.000012547 -0.000008759 -0.000011170 0.000015259 -0.000021316 0.000003118 -0.000002661 0.000015334 0.000001896 -0.000004378 0.000009902 -0.000005965 -0.000005975 -0.000001952 0.000021768 -0.000022485 -0.000002182 0.000014335 -0.000013377 0.000017218 0.000001278 0.000001499 0.000002565 -0.000000431 0.000014298 -0.000002087 -0.000023717 -0.000007870 -0.000004355 0.000013422 0.000004608 -0.000014205 -0.000003014 0.000029749 0.000009515 -0.000002938 0.000000123 -0.000003457 0.000005744 -0.000000965 -0.000002383 -0.000012860 0.000014074 0.000002552 0.000013921 0.000013500 -0.000021512 0.000000630 -0.000001631 -0.000002722 0.000000846 -0.000002880 0.000001295 -0.000000952 -0.000009113 0.000006415 0.000002081 -0.000007448 -0.000005497 0.000001118 0.000000543 0.000003034 0.000005860 -0.000001390 0.000001707 0.000001976 0.000001842 -0.000002649 0.000001500 -0.000008908 -0.000017620 -0.000039080 -0.000007324 -0.000000420 -0.000012263 -0.000014009 0.000017698 0.000027880 -0.000035915 0.000024227 -0.000006964 0.000000929 0.000003452 -0.000006323 0.000004687 0.000000037 0.000000092 -0.000005795 0.000004332 -0.000001584 0.000003918 -0.000003650 -0.000002041 0.000001173 -0.000000378 0.000002369 0.000001253 0.000001158 0.000002995 0.000000812 0.000001018 -0.000004965 0.000001638 0.000000383 -0.000007423 -0.000000446 -0.000000311 0.000001588 -0.000001077 0.000000754 0.000002660 -0.000000429 0.000000869 0.000003119 0.000000852 0.000000446 -0.000001792 0.000004211 -0.000004049 0.000000603 0.000005273 -0.000003280 0.000000965 0.000004976 -0.000004118 0.000000284 417.2071999999997 AuxInfo=1/0/N:28,24,22,23,18,19,21,26,20,15,16,14,27,25,10,12,11,17,13,2,1,6,7,8,9,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1/rA:43ClClSO1NNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s5s9s10;s6s8s10;s3s5s7;s5;s6;s15;s4s8s9;s14;s14;s16;s16;s18;s19;s22s23;s1s20;s21;s2s25s26;s3;s6;s15;s15;s8;s18;s19;s20;s21;s22;s23;s24;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000232937 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H15Cl2N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 417.2071999999997 0 1 AuxInfo=1/0/N:28,24,22,23,18,19,21,26,20,15,16,14,27,25,10,12,11,17,13,2,1,6,7,8,9,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1/rA:43ClClSO1NNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s5s9s10;s6s8s10;s3s5s7;s5;s6;s15;s4s8s9;s14;s14;s16;s16;s18;s19;s22s23;s1s20;s21;s2s25s26;s3;s6;s15;s15;s8;s18;s19;s20;s21;s22;s23;s24;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3762.inp" -scrdir="/scratch/" chk=000232937-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 000232937 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 35 35 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 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 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000183 0.000043 0.081198 0.025274 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.200594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2755.4197472980 334 768 334 111 111 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 43 43 43 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 0 417.2071999999997 AuxInfo=1/0/N:28,24,22,23,18,19,21,26,20,15,16,14,27,25,10,12,11,17,13,2,1,6,7,8,9,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1/rA:43ClClSO1NNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s5s9s10;s6s8s10;s3s5s7;s5;s6;s15;s4s8s9;s14;s14;s16;s16;s18;s19;s22s23;s1s20;s21;s2s25s26;s3;s6;s15;s15;s8;s18;s19;s20;s21;s22;s23;s24;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291375 0.000000 11.268874 10.937170 0.000000 10.268569 11.023514 7.528678 0.000000 10.936448 10.969674 2.833453 4.819836 0.000000 6.372051 6.855084 5.822543 4.746666 4.674678 0.000000 8.890174 8.854814 2.793628 5.481691 2.309023 3.042864 0.000000 8.284080 8.934185 6.248269 2.331329 4.042641 2.417509 3.712658 0.000000 10.571807 10.975359 5.257958 2.371958 2.474013 4.300050 3.656325 2.451621 0.000000 8.746466 8.960021 3.932746 4.093134 2.246388 2.431347 1.408222 2.346564 2.497627 0.000000 10.070129 10.306134 4.010127 3.519312 1.418287 3.703999 2.351996 2.650846 1.345100 1.426292 0.000000 7.701200 8.151963 5.271490 3.629023 3.573621 1.371490 2.550101 1.379663 2.928657 1.405516 2.425477 0.000000 10.226656 10.112272 1.806577 5.774183 1.424706 4.299050 1.339726 4.451821 3.585442 2.167586 2.272883 3.550587 0.000000 12.372074 12.366047 3.298364 5.395148 1.440291 6.081138 3.696772 5.158569 3.072689 3.651261 2.544492 4.911721 2.575713 0.000000 5.308609 6.164808 7.285418 5.106205 6.056607 1.469872 4.511779 2.986054 5.291757 3.816064 4.956700 2.531684 5.764346 7.429354 0.000000 4.100841 4.640933 7.882837 6.532725 7.079390 2.472400 5.239171 4.402413 6.613918 4.860316 6.130036 3.758566 6.557545 8.490766 1.524278 0.000000 9.762701 10.365668 6.311255 1.261379 3.677229 3.812718 4.222854 1.487594 1.386229 2.841794 2.313944 2.553629 4.538074 4.445667 4.471794 5.878891 0.000000 13.051360 13.318697 4.502384 5.140637 2.465634 6.736028 4.710435 5.419073 3.090716 4.386537 3.086384 5.465875 3.733713 1.415853 7.975789 9.192001 4.425741 0.000000 13.208409 12.894152 3.233986 6.581514 2.475961 7.023478 4.399776 6.305771 4.298703 4.638196 3.708757 5.950836 3.149397 1.415958 8.413002 9.332402 5.647199 2.457693 0.000000 2.774186 4.123355 8.966929 7.577173 8.295555 3.652275 6.387734 5.527857 7.810741 6.068859 7.350558 4.954903 7.722868 9.717840 2.543353 1.413393 7.011611 10.365279 10.602244 0.000000 4.625854 4.096978 7.683578 7.047908 7.107262 2.979785 5.217751 4.924176 6.897135 5.030048 6.302424 4.152171 6.485743 8.493121 2.559887 1.418071 6.313222 9.362027 9.147275 2.442250 0.000000 14.459556 14.671736 5.392649 6.173133 3.754098 8.133606 6.028384 6.735625 4.330993 5.773201 4.456978 6.852572 4.944245 2.440426 9.364771 10.581644 5.625050 1.410453 2.825810 11.768265 10.713243 0.000000 14.602771 14.292979 4.390539 7.417991 3.763255 8.375267 5.790850 7.469671 5.263689 5.968766 4.910765 7.247386 4.521261 2.443517 9.741823 10.706988 6.631162 2.830078 1.411579 11.979319 10.531755 2.443936 0.000000 15.189557 15.131011 5.350532 7.246499 4.265588 8.869283 6.488190 7.661314 5.283423 6.450785 5.218905 7.641419 5.268835 2.825321 10.172822 11.278732 6.628118 2.453293 2.451133 12.517692 11.251366 1.414169 1.413491 0.000000 1.808541 2.813046 9.771382 8.880118 9.366138 4.821796 7.337486 6.812558 9.047052 7.181844 8.510635 6.160664 8.673165 10.797708 3.843108 2.449595 8.295309 11.543286 11.579769 1.410508 2.817642 12.941411 12.976687 13.610414 0.000000 4.121383 2.777874 8.605326 8.433613 8.329828 4.333826 6.342448 6.332601 8.270383 6.326737 7.622235 5.534782 7.589735 9.708057 3.854651 2.453927 7.713996 10.649608 10.262133 2.821797 1.409193 11.988104 11.651527 12.453624 2.441666 0.000000 2.812466 1.807065 9.609415 9.261488 9.384059 5.099217 7.320277 7.157535 9.252213 7.295131 8.632263 6.405840 8.616624 10.796044 4.358006 2.834117 8.604675 11.674766 11.428208 2.445927 2.443284 13.044707 12.829272 13.583750 1.410793 1.411681 0.000000 10.078705 9.670499 1.883461 8.342679 4.166941 5.490353 2.927343 6.622706 6.303219 4.325873 4.963521 5.391919 2.782832 5.001384 6.850293 7.143207 7.083241 6.165966 5.071268 8.060720 6.898999 7.179182 6.264408 7.225533 8.687896 7.618271 8.487401 0.000000 6.271259 6.559223 5.306828 5.618194 4.680072 1.023393 2.665203 3.297498 4.830750 2.570376 3.981664 2.029821 4.001172 6.119862 2.156187 2.636830 4.582387 6.913515 6.951211 3.722857 2.924720 8.306884 8.340081 8.944377 4.724451 4.122899 4.890354 4.706652 0.000000 5.193328 6.625642 7.739177 5.253701 6.479036 2.138566 5.011710 3.304220 5.606477 4.289151 5.355296 3.022518 6.231701 7.825794 1.109521 2.166976 4.724379 8.229455 8.916816 2.617363 3.461736 9.620429 10.214415 10.534932 4.024938 4.618819 4.844322 7.286434 2.742013 0.000000 5.850570 6.587901 7.792101 4.531232 6.239781 2.104907 5.005329 2.698864 5.103285 4.084857 5.012726 2.712429 6.159785 7.532377 1.109735 2.155480 4.097403 8.006191 8.521513 3.166241 2.932600 9.352632 9.800701 10.178688 4.388352 4.224777 4.817000 7.560313 2.985171 1.784534 0.000000 7.844513 8.695246 7.228328 2.430182 5.064901 2.682269 4.613763 1.023302 3.321810 3.301381 3.667895 2.107880 5.442509 6.156471 2.704236 4.144742 2.100281 6.340107 7.308165 5.147353 4.824488 7.624316 8.448410 8.593261 6.458855 6.205392 6.911504 7.488403 3.681255 2.902218 2.157781 0.000000 12.562459 13.074756 4.998659 4.410421 2.682824 6.319372 4.694186 4.822929 2.587904 4.134998 2.842711 5.026508 3.961216 2.175992 7.457154 8.769270 3.778656 1.092348 3.444015 9.877833 9.092257 2.181458 3.922097 3.446282 11.122254 10.428989 11.373848 6.472119 6.599500 7.596322 7.468768 5.676537 0.000000 12.858307 12.307709 2.773396 7.028700 2.710050 6.859793 4.137625 6.461385 4.748535 4.604913 3.953544 5.930009 2.940726 2.183945 8.272099 9.036711 6.009894 3.449974 1.094769 10.321962 8.706043 3.920117 2.177086 3.442140 11.198026 9.726492 10.930837 4.496478 6.678849 8.871384 8.425332 7.463455 4.347951 0.000000 2.874508 4.977467 9.347683 7.530852 8.554067 3.956256 6.745624 5.601719 7.921470 6.332213 7.551204 5.164744 8.059373 9.957065 2.758723 2.185631 7.052629 10.478259 10.945731 1.095002 3.442144 11.882510 12.296854 12.730149 2.164458 3.916635 3.430268 8.490646 4.127918 2.370230 3.379182 5.133105 9.893986 10.760703 0.000000 5.720905 4.947686 7.017515 6.533060 6.357553 2.761073 4.607944 4.469261 6.213576 4.408875 5.600620 3.678301 5.791382 7.696308 2.771060 2.182148 5.740571 8.620891 8.273458 3.436662 1.095063 9.934506 9.641739 10.401863 3.912681 2.169939 3.432793 6.412660 2.744946 3.831048 2.961212 4.521386 8.433219 7.802397 4.352742 0.000000 15.054573 15.439654 6.374248 6.343119 4.631088 8.767719 6.869377 7.191233 4.803334 6.491651 5.144440 7.458693 5.861838 3.430447 9.920725 11.214722 5.976520 2.168076 3.920892 12.359477 11.444592 1.095162 3.438352 2.180310 13.585580 12.757050 13.770929 8.117241 9.013365 10.088625 9.867297 8.006772 2.505274 5.015043 12.395233 10.703686 0.000000 15.296924 14.792398 4.815177 8.385146 4.643296 9.162024 6.494503 8.380865 6.243107 6.797688 5.832084 8.093934 5.218090 3.433743 10.545306 11.422751 7.591743 3.925337 2.170394 12.713465 11.139143 3.439201 1.095302 2.180804 13.643663 12.187891 13.404329 6.633553 9.066312 11.077325 10.611079 9.361780 5.017254 2.498050 13.092926 10.214519 4.347763 0.000000 16.282553 16.208762 6.308754 8.116834 5.360875 9.955869 7.577063 8.685095 6.274734 7.541296 6.291357 8.716135 6.343810 3.920611 11.247381 12.364249 7.589354 3.444864 3.443266 13.606001 12.329112 2.181442 2.180348 1.095291 14.702220 13.527146 14.668551 8.187853 10.039490 11.600063 11.228284 9.595581 4.351614 4.346291 13.810848 11.466647 2.515054 2.515227 0.000000 4.979449 2.885500 8.722181 8.995262 8.608559 5.027121 6.666584 6.944828 8.703896 6.760917 8.009709 6.116203 7.828688 9.935389 4.739243 3.449181 8.245167 10.967742 10.349692 3.915513 2.181481 12.261248 11.719604 12.613016 3.427996 1.093777 2.167084 7.732433 4.752808 5.593987 5.023834 6.897454 10.846683 9.721914 5.010279 2.509264 13.085450 12.168716 13.667461 0.000000 9.465494 8.800018 2.476930 8.225173 4.352119 5.048725 2.780769 6.378536 6.308337 4.161557 4.971362 5.093810 2.947112 5.325031 6.360305 6.497892 6.968677 6.580024 5.367607 7.463723 6.084422 7.650807 6.640223 7.682108 7.999976 6.727643 7.668164 1.098433 4.225394 6.927133 7.041008 7.195319 6.875219 4.662891 8.010672 5.556900 8.623729 6.975927 8.671416 6.755442 0.000000 10.814604 10.288203 2.417089 9.401655 5.058642 6.556518 4.020304 7.720215 7.306352 5.414556 5.976970 6.492418 3.739581 5.705875 7.888099 8.094904 8.144631 6.860845 5.580693 8.951028 7.796604 7.741921 6.633851 7.645309 9.485922 8.400925 9.232112 1.100790 5.734859 8.310183 8.624569 8.588709 7.255211 4.954984 9.393373 7.335377 8.687137 6.864658 8.530997 8.445204 1.814415 0.000000 9.520571 9.446021 2.477178 8.117410 4.285346 5.090875 2.827934 6.322000 6.205090 4.139528 4.895776 5.078932 2.947410 5.242201 6.393623 6.738569 6.875374 6.248033 5.574108 7.542548 6.696006 7.348452 6.782259 7.584606 8.232441 7.460236 8.196195 1.098609 4.288201 6.684566 7.194097 7.134983 6.381148 5.169655 7.859700 6.347779 8.199414 7.279356 8.570970 7.720513 1.801547 1.814854 0.000000 C19H15Cl2N5OS 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 0 417.2071999999997 AuxInfo=1/0/N:28,24,22,23,18,19,21,26,20,15,16,14,27,25,10,12,11,17,13,2,1,6,7,8,9,5,4,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,25.2,27.1/rA:43ClClSO1NNN2NN2C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s5s9s10;s6s8s10;s3s5s7;s5;s6;s15;s4s8s9;s14;s14;s16;s16;s18;s19;s22s23;s1s20;s21;s2s25s26;s3;s6;s15;s15;s8;s18;s19;s20;s21;s22;s23;s24;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3009426 0.0503788 0.0452851 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= 22155 NPrTT= 111315 LenC2= 16298 LenP2D= 48770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 6.26D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 301 301 301 301 301 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2398.05238005744 -2397.11912930362 0.933250753818 -2398.06776177445 -0.948632470832 -2398.15888765444 -0.091125879987 -2398.50691836476 -0.348030710315 -2398.52045910038 -0.013540735627 -2398.54228371507 -0.021824614687 -2398.54428160872 -0.001997893645 -2398.54445230221 -0.000170693495 -2398.54447196301 -0.000019660800 -2398.54447927855 -0.000007315539 -2398.54469722603 -0.000217947484 -2398.54470443447 -0.000007208436 -2398.54469850999 0.000005924479 -2398.54470726424 -0.000008754254 -2398.54470750611 -0.000000241863 -2398.54470750985 -0.000000003741 -2398.54470751050 -0.000000000648 -2398.54470751049 0.000000000007 -2398.54470751053 -0.000000000045 -2398.54470751 20 2.389795436925e+03 -1.115696936288e+04 3.613209471142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 939524096 MDV= 939294771 LenX= 939294771 LenY= 939182774 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523328 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= 610000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 9.35D+02 1.49D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 3.20D+02 3.51D+00. 129 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 1.34D+00 1.30D-01. 129 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.17D-03 5.97D-03. 116 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 4.61D-07 5.95D-05. 28 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 4.60D-11 6.13D-07. 3 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 8.60D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 663 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.730 7.283 297.139 25.918 -19.116 166.319 753.016 15.490 606.539 64.172 -61.605 307.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6813.300S 2017-12-15T04:08:51.000+01:00 -100.73064 -100.72988 -88.11493 -18.72299 -14.07519 -14.06552 -14.06230 -14.01305 -13.99037 -10.02706 -10.01927 -10.00370 -10.00254 -10.00157 -9.98821 -9.98729 -9.96438 -9.96033 -9.95527 -9.95413 -9.94919 -9.94221 -9.93340 -9.91580 -9.91360 -9.91142 -9.91109 -9.91029 -9.20954 -9.20877 -7.71598 -7.03571 -7.03494 -7.02150 -7.02082 -7.02074 -7.02005 -5.73951 -5.73392 -5.72503 -0.96800 -0.95046 -0.92329 -0.86843 -0.85722 -0.84872 -0.82865 -0.80181 -0.79660 -0.77603 -0.75380 -0.73586 -0.71023 -0.69605 -0.68901 -0.68360 -0.66071 -0.63448 -0.60432 -0.60260 -0.59498 -0.57958 -0.56619 -0.55475 -0.53743 -0.51612 -0.51002 -0.50149 -0.49578 -0.48222 -0.46765 -0.45649 -0.44560 -0.44164 -0.43992 -0.42766 -0.42440 -0.41847 -0.41137 -0.40799 -0.40421 -0.39628 -0.39237 -0.39170 -0.38230 -0.37678 -0.37043 -0.36349 -0.35897 -0.34661 -0.34548 -0.33447 -0.32720 -0.32112 -0.31637 -0.31347 -0.30747 -0.30243 -0.29020 -0.28341 -0.27267 -0.26318 -0.26074 -0.25291 -0.24320 -0.23365 -0.23160 -0.21446 -0.21207 -0.20758 -0.17510 -0.08356 -0.08281 -0.07015 -0.06309 -0.05595 -0.04523 -0.02092 -0.01123 -0.00498 0.00037 0.01371 0.02772 0.03932 0.05042 0.06814 0.08432 0.08742 0.08911 0.09300 0.09839 0.10453 0.11483 0.12210 0.12712 0.12964 0.13106 0.13544 0.13742 0.14464 0.14757 0.15654 0.16020 0.16315 0.16792 0.17607 0.17947 0.19003 0.19746 0.20577 0.20689 0.21415 0.21864 0.22354 0.23001 0.23153 0.23435 0.24123 0.24599 0.25034 0.25672 0.26359 0.27081 0.27318 0.28055 0.28461 0.28929 0.29407 0.29981 0.30439 0.30696 0.31446 0.31565 0.31969 0.32378 0.32701 0.33377 0.33500 0.34061 0.34748 0.35019 0.35187 0.35504 0.36209 0.36486 0.36921 0.37296 0.37365 0.37497 0.37899 0.38652 0.38800 0.39205 0.39869 0.40583 0.40885 0.42224 0.42625 0.43663 0.43922 0.44184 0.45514 0.45708 0.45799 0.47052 0.47461 0.48079 0.49167 0.49808 0.49907 0.50301 0.51184 0.52145 0.53552 0.54102 0.55782 0.57154 0.58025 0.58689 0.59314 0.59774 0.60326 0.61427 0.62136 0.62594 0.62933 0.63536 0.64168 0.64930 0.65652 0.66180 0.67752 0.68727 0.69771 0.69849 0.70677 0.70860 0.72918 0.72957 0.74989 0.75309 0.76431 0.78980 0.80159 0.80746 0.81040 0.82157 0.82939 0.83861 0.85793 0.86997 0.87577 0.89353 0.90276 0.90570 0.91450 0.91884 0.93149 0.93881 0.95123 0.95286 0.96680 0.98132 0.99745 1.01983 1.02363 1.03879 1.03994 1.04642 1.06407 1.06621 1.08565 1.08768 1.10186 1.11782 1.12768 1.14181 1.15774 1.18123 1.18983 1.19624 1.20671 1.25466 1.28109 1.29621 1.32937 1.36155 1.39317 1.42928 1.45487 1.49460 1.52921 1.57102 1.67985 5.11500 5.13009 5.22819 5.83216 5.83494 5.86879 5.87442 5.89671 5.93331 7.44632 8.72465 8.88349 22.24766 22.29121 22.36725 22.43016 22.47040 22.47303 22.52826 22.53013 22.53698 22.55270 22.57251 22.58552 22.60961 22.62697 22.65659 22.66840 22.73190 22.73996 22.76672 31.43381 31.49517 31.51303 31.55164 31.57907 41.55948 191.70922 217.61993 217.79663 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 43 Cl Cl S O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.000064 0.008467 0.262364 -0.242815 -0.278903 -0.398072 -0.037831 -0.475110 -0.022884 -0.136820 0.078041 0.384858 -0.231427 0.438490 -0.498751 0.493120 -0.005581 -0.333737 -0.360933 -0.423336 -0.386638 -0.219413 -0.217088 -0.241490 -0.061563 -0.190595 -0.108882 -0.809812 0.352808 0.250123 0.227875 0.344736 0.280133 0.261126 0.267539 0.268309 0.232837 0.229911 0.231586 0.265023 0.281563 0.242528 0.280181 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 27 28 Cl Cl S O N N N N N C C C C C C C C C C C C C C C C C C C 0.000064 0.008467 0.262364 -0.242815 -0.278903 -0.045265 -0.037831 -0.130374 -0.022884 -0.136820 0.078041 0.384858 -0.231427 0.438490 -0.020753 0.493120 -0.005581 -0.053604 -0.099807 -0.155797 -0.118328 0.013424 0.012823 -0.009904 -0.061563 0.074428 -0.108882 -0.005540 0.00000 -1.08218029e+00 -1.87409123e+00 -3.85161067e-01 4.52729795e+02 7.28316502e+00 2.97139028e+02 2.59181980e+01 -1.91155258e+01 1.66318553e+02 -4.1113 -0.7536 -0.0016 0.0011 0.0012 4.0288 9.5003 15.2274 20.4644 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4740 15.1301 20.4313 37.2031 46.4530 50.1897 67.0862 84.2281 87.5256 108.3835 128.1956 132.1605 139.8563 159.1048 163.5921 186.5888 192.0453 197.5870 219.3570 235.3725 248.3449 275.8054 324.5590 333.2620 353.8761 358.8368 381.8783 406.3488 408.9558 434.8203 442.5410 446.2797 482.1193 512.9032 533.1060 549.0061 571.3651 580.2818 611.3114 619.2297 633.8955 642.8719 653.1165 660.6856 667.5216 680.9836 693.7851 705.0638 710.9767 722.7741 741.0124 751.9435 772.8643 804.9794 827.9375 838.0088 855.0197 881.5299 915.1774 920.5202 953.7446 963.8206 970.2000 982.0146 989.3765 993.8705 994.2343 998.1998 1008.1732 1025.6009 1042.9602 1071.6721 1087.8895 1119.8609 1131.1875 1146.1413 1174.8188 1188.4912 1193.1156 1210.8653 1226.6368 1244.3953 1258.8347 1297.7400 1311.9053 1326.7411 1337.3360 1339.4725 1361.4578 1375.7255 1383.3884 1394.4430 1411.3537 1433.6281 1445.1359 1451.4431 1459.9163 1462.4397 1483.5463 1488.2455 1499.5049 1570.4854 1575.5277 1597.3183 1599.7399 1611.7574 1639.6094 1669.0736 2951.8613 2995.5187 3026.4382 3132.1482 3143.1213 3148.1714 3152.0439 3153.8446 3155.4272 3159.0147 3167.9603 3173.7533 3188.3166 3530.4264 3533.7323 6.8950 9.5600 9.3860 6.7283 4.1593 3.6878 6.2543 6.3208 5.6049 4.4424 1.3076 4.6832 7.9157 6.0935 5.7289 8.0391 5.8882 6.0779 6.0543 4.8567 5.4350 4.8105 8.6457 6.8872 9.4742 7.9393 7.3712 3.7041 4.9385 3.9498 6.2831 4.9323 5.0990 4.2884 9.1344 4.7997 1.7784 3.4425 6.5623 2.8334 1.8447 5.5988 6.9128 7.9240 7.0194 5.6877 2.6520 3.2551 3.8488 4.4411 5.4124 10.5091 2.1646 10.0817 1.3549 1.2531 4.6046 1.4280 1.5079 3.4248 9.0429 1.3504 1.3819 1.1817 3.8808 1.9842 1.6191 1.3795 3.6628 2.7128 3.4305 8.0712 1.6936 2.1510 4.4557 1.4170 1.0517 5.7214 1.1545 1.9416 1.3052 3.1631 1.5556 4.4724 1.7848 1.3802 1.4868 1.3597 4.8438 5.9917 8.5933 2.1540 6.2408 1.0537 2.2636 1.1231 2.0020 1.9970 1.1515 2.3890 7.3301 8.4139 7.9051 6.7247 6.5011 6.0625 5.3444 8.5074 1.0578 1.1036 1.0276 1.0852 1.0894 1.0895 1.0925 1.1046 1.0944 1.1061 1.0995 1.0964 1.0965 1.0773 1.0774 0.0004 0.0013 0.0023 0.0055 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