Gaussian 09 GINC-KIMIK2062 CBGUSER 000104042 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.26189999999974 1 1 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24784.inp" -scrdir="/scratch/" chk=000104042.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104042 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 32 16 16 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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 1 1 1 2 2 3 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 5 9 11 12 39 8 10 11 8 9 25 26 27 28 13 29 12 14 17 16 30 31 32 15 33 18 19 18 34 35 36 37 38 20 21 22 40 23 41 24 42 24 43 44 1.6296 1.4479 1.448 1.7767 1.3693 1.3846 0.986 1.4598 1.3601 1.2966 1.53 1.5343 1.0971 1.098 1.0966 1.0951 1.5263 1.0963 1.3965 1.3929 1.4687 1.3886 1.0956 1.095 1.0942 1.4024 1.0851 1.4044 1.4488 1.4016 1.0827 1.0941 1.0938 1.0945 1.0892 1.3939 1.3938 1.3948 1.0875 1.3949 1.0874 1.3948 1.0862 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 3 3 3 4 4 5 11 1 8 8 10 8 8 8 9 9 25 6 6 6 7 7 27 1 1 1 7 7 13 6 6 12 2 2 6 2 2 10 9 9 9 30 30 31 10 10 15 14 14 18 12 12 18 11 11 11 35 35 36 15 15 16 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 9 5 9 9 12 39 10 11 11 9 25 26 25 26 26 7 27 28 27 28 28 7 13 29 13 29 29 12 14 14 6 17 17 10 16 16 30 31 32 31 32 32 15 33 33 18 19 19 18 34 34 35 36 37 36 37 37 16 38 38 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 109.0214 108.9809 97.0707 122.0371 108.4894 108.3557 102.4004 115.5293 126.6903 126.3387 106.9709 114.7733 108.7373 108.862 109.1546 109.6376 105.2423 112.7844 108.9982 107.4493 110.0284 111.1296 106.198 111.5654 109.1899 106.5442 110.4954 109.0252 109.939 106.8804 132.0542 121.0654 114.6549 117.0304 128.3147 109.0934 127.5748 123.3318 111.7001 111.7666 111.2891 107.4289 108.0136 106.3827 116.5929 121.7535 121.6533 121.625 119.1398 119.2352 115.575 122.3862 122.0388 110.5517 110.8439 111.2973 108.4768 107.8247 107.7241 121.8099 120.1106 118.0795 119.9408 119.9294 120.1298 119.9372 120.994 119.0688 119.9392 120.9986 119.0622 120.0012 120.0139 119.9849 119.9948 120.0167 119.9885 119.9977 120.0049 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 4 5 9 3 3 3 4 4 4 5 5 5 12 12 11 11 10 10 10 11 11 11 8 8 11 11 8 8 10 10 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 1 1 1 7 7 7 29 29 29 6 6 14 14 6 6 12 12 2 2 2 6 6 6 2 2 10 10 10 10 33 33 14 14 19 19 14 14 18 18 12 12 34 34 15 15 21 21 15 15 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 39 39 39 7 13 29 7 13 29 7 13 29 6 17 10 16 7 27 28 7 27 28 12 14 12 14 2 17 2 17 6 27 28 6 27 28 6 27 28 1 13 29 1 13 29 1 13 29 30 31 32 30 31 32 30 31 32 2 16 2 16 15 33 15 33 35 36 37 35 36 37 18 34 18 34 18 19 18 19 16 38 16 38 20 21 20 21 15 38 15 38 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 44 40.3546 175.7482 -72.0273 170.3871 -67.1881 51.5014 57.5712 179.996 -61.3145 -76.8779 45.5469 164.2365 0.0014 179.9888 0.0019 179.9962 90.0034 -147.4837 -32.8082 -89.972 32.5409 147.2164 -179.9742 0.0246 0.0051 -179.9961 179.9752 -0.0104 -0.0042 -179.9898 179.4347 57.501 -59.834 56.8774 -65.0562 177.6087 -57.2806 -179.2142 63.4508 179.6096 57.9374 -62.9927 -58.0585 -179.7307 59.3392 56.7407 -64.9316 174.1383 -70.1945 50.2043 168.9903 52.87 173.2688 -67.9452 173.2547 -66.3465 52.4395 -0.0044 -179.9989 179.9966 0.0021 -179.9962 -0.1725 0.0025 179.8262 115.0488 -124.6259 -4.7546 -64.9659 55.3594 175.2307 -179.9966 0.0062 -0.003 179.9997 -0.006 179.9796 -179.8299 0.1557 0.0052 -180.0 -179.9804 0.0145 90.027 -89.9874 -89.9871 89.9986 -0.0005 -179.9955 179.9967 0.0018 179.9929 -0.0085 0.0073 -179.9941 -179.9855 0.0171 0.0001 -179.9973 -0.0099 179.9977 179.9915 -0.001 -0.0049 -179.9965 179.9926 0.001 0.0051 -179.9975 179.9976 -0.005 0.0023 -179.9951 179.9939 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 14698 LenP2D= 45161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.97D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00235 0.00296 0.00484 0.00496 0.00772 0.00957 0.01022 0.01674 0.01897 0.01950 0.02012 0.02072 0.02089 0.02092 0.02120 0.02139 0.02156 0.02157 0.02158 0.02159 0.02166 0.02167 0.02170 0.02175 0.02184 0.02365 0.02495 0.02683 0.03168 0.04156 0.04589 0.04817 0.05338 0.05361 0.05604 0.06284 0.07118 0.07383 0.07652 0.07843 0.08339 0.08884 0.09608 0.11439 0.12749 0.12878 0.13153 0.14437 0.15477 0.15772 0.15953 0.15970 0.15994 0.15998 0.16001 0.16002 0.16007 0.16045 0.16061 0.16171 0.16495 0.16506 0.16656 0.17030 0.20786 0.21902 0.21945 0.22040 0.22483 0.23422 0.23614 0.23801 0.24453 0.25014 0.25061 0.25321 0.25467 0.27496 0.28996 0.29834 0.31227 0.31509 0.33420 0.33890 0.33980 0.34054 0.34239 0.34284 0.34322 0.34392 0.34423 0.34673 0.34746 0.34861 0.34957 0.35128 0.35210 0.35267 0.35280 0.35359 0.35507 0.35825 0.36636 0.37959 0.38971 0.39811 0.42141 0.42230 0.42624 0.44349 0.45029 0.45234 0.46342 0.46475 0.46505 0.46711 0.46971 0.48429 0.49038 0.50121 0.53100 0.56738 0.59911 0.71480 0.93046 RFO step: Lambda=-1.92760706D-07. 1 2 0.00094732 0.00000039 0.00000030 0.00000017 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 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.54531 3.07210 3.04231 3.81768 2.59551 2.70233 1.89062 2.80452 2.69993 2.56568 2.93234 2.89314 2.09097 2.09192 2.08413 2.08629 2.88051 2.08468 2.66752 2.65183 2.79459 2.63883 2.08517 2.08434 2.09085 2.68987 2.06630 2.71456 2.81313 2.66502 2.06366 2.09261 2.09370 2.07939 2.06688 2.68804 2.68832 2.66487 2.07091 2.66445 2.07238 2.67242 2.06871 2.67313 2.06902 2.06883 1.86307 1.92519 1.63739 2.09276 1.91236 1.97543 1.87129 1.90329 2.18487 2.19203 1.90589 1.97566 1.91734 1.92891 1.90127 1.87163 1.86523 1.94775 1.89289 1.87564 1.93682 1.93812 1.86959 1.83797 1.85519 1.72610 2.02870 1.99694 1.97865 1.84368 2.31940 2.11968 1.91990 2.10195 2.26126 1.88397 2.24721 2.15195 1.95908 1.94896 1.89425 1.89525 1.88805 1.87549 2.04637 2.13492 2.10110 2.08744 2.09962 2.09613 2.01221 2.13747 2.13346 1.93349 1.94721 1.90985 1.87356 1.88504 1.91338 2.14868 2.06794 2.06624 2.10482 2.10791 2.07044 2.10524 2.09611 2.08114 2.10687 2.09409 2.08116 2.09836 2.08977 2.09503 2.09670 2.09217 2.09423 2.08877 2.09713 2.09728 -1.59392 0.70637 2.73877 1.53886 -2.58212 -0.52877 -0.36843 1.79377 -2.43606 -2.75445 -0.59225 1.46110 0.00285 -3.12627 -0.00754 3.12288 1.39943 -2.74500 -0.72934 -1.70881 0.42994 2.44560 -3.12034 0.05297 -0.00746 -3.11734 3.11563 -0.03991 0.00290 3.13055 2.88294 0.76956 -1.30792 0.75343 -1.35995 2.84576 -1.30054 2.86927 0.79180 -1.26251 2.97278 0.61338 0.87596 -1.17194 2.75185 2.88866 0.84076 -1.51863 -1.23492 0.89817 2.96239 0.80344 2.93653 -1.28244 -3.11237 -0.97928 1.08494 0.00904 -3.12212 3.12340 -0.00776 3.11324 0.01440 0.00745 -3.09139 1.84540 -2.35156 -0.23108 -1.28100 0.80523 2.92571 -3.12791 0.02315 0.00096 -3.13117 -0.00097 3.13913 3.09875 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0.00004 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00003 0.00004 0.00004 -0.00005 -0.00006 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00003 0.00005 0.00003 -0.00007 0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00011 -0.00025 -0.00016 -0.00083 -0.00085 -0.00083 -0.00061 -0.00063 -0.00061 -0.00089 -0.00091 -0.00089 -0.00003 -0.00013 0.00003 0.00018 0.00002 0.00004 -0.00003 0.00009 0.00010 0.00004 0.00006 -0.00005 0.00000 -0.00010 -0.00004 0.00008 0.00002 0.00013 -0.00021 -0.00030 -0.00020 -0.00002 -0.00011 -0.00002 -0.00001 -0.00010 0.00000 0.00005 0.00022 -0.00020 -0.00019 -0.00002 -0.00044 -0.00013 0.00004 -0.00038 0.00006 0.00014 0.00010 -0.00023 -0.00016 -0.00019 0.00020 0.00028 0.00024 -0.00002 -0.00016 0.00007 -0.00008 0.00025 0.00014 0.00013 0.00002 0.00064 0.00075 0.00067 0.00051 0.00063 0.00054 -0.00017 -0.00015 0.00000 0.00003 -0.00012 -0.00014 -0.00001 -0.00003 0.00005 -0.00005 0.00007 -0.00003 -0.00002 -0.00008 -0.00004 -0.00010 0.00001 0.00011 -0.00001 0.00009 -0.00002 0.00004 0.00004 0.00010 0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00004 -0.00007 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00006 -0.00003 -0.00001 -0.00004 0.00001 -0.00002 0.00021 -0.00004 -0.00016 0.00206 -0.00001 -0.00001 0.00000 -0.00007 0.00004 -0.00007 -0.00006 -0.00042 0.00006 0.00004 0.00002 0.00001 -0.00020 0.00004 0.00000 -0.00001 0.00011 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00000 -0.00009 -0.00005 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00015 0.00006 -0.00007 -0.00003 0.00028 -0.00010 0.00001 0.00019 -0.00019 0.00020 0.00000 -0.00017 -0.00007 0.00011 0.00012 0.00017 -0.00015 -0.00007 0.00002 0.00000 -0.00014 0.00018 0.00001 -0.00041 -0.00029 -0.00036 0.00053 0.00008 0.00017 -0.00001 -0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00008 -0.00006 0.00006 0.00001 0.00000 -0.00011 0.00004 0.00001 0.00002 -0.00011 0.00008 -0.00007 0.00009 -0.00002 0.00000 0.00006 -0.00006 0.00007 -0.00012 -0.00010 0.00033 -0.00003 -0.00015 0.00005 0.00003 -0.00009 0.00002 0.00006 -0.00008 0.00005 0.00006 -0.00011 0.00005 0.00009 -0.00013 0.00002 -0.00006 0.00005 0.00002 -0.00004 0.00002 -0.00006 0.00003 0.00002 0.00186 0.00175 0.00162 0.00057 0.00083 0.00077 0.00070 0.00096 0.00090 0.00058 0.00083 0.00077 0.00016 -0.00017 -0.00006 0.00036 -0.00036 -0.00057 -0.00054 -0.00081 -0.00101 -0.00099 -0.00024 -0.00075 0.00015 -0.00036 0.00019 0.00055 -0.00020 0.00017 0.00032 0.00044 0.00040 0.00034 0.00046 0.00042 0.00049 0.00061 0.00057 0.00002 0.00037 -0.00060 -0.00009 0.00025 -0.00072 -0.00012 0.00022 -0.00075 -0.00030 -0.00041 -0.00039 -0.00072 -0.00082 -0.00080 0.00020 0.00010 0.00011 -0.00005 -0.00045 0.00039 0.00000 0.00054 0.00067 -0.00004 0.00009 -0.00030 0.00009 -0.00024 -0.00070 -0.00031 -0.00064 -0.00041 -0.00048 0.00007 0.00000 0.00002 0.00008 -0.00011 -0.00006 0.00004 -0.00001 -0.00001 -0.00006 0.00096 0.00085 0.00101 0.00090 -0.00009 -0.00004 -0.00002 0.00003 -0.00010 -0.00006 0.00001 0.00005 0.00005 0.00011 -0.00006 0.00000 0.00002 0.00006 -0.00002 0.00002 0.00006 0.00004 0.00000 -0.00002 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 -0.00007 0.00000 -0.00005 3.54552 3.07206 3.04215 3.81974 2.59551 2.70233 1.89062 2.80446 2.69997 2.56560 2.93229 2.89271 2.09103 2.09196 2.08415 2.08630 2.88032 2.08472 2.66752 2.65181 2.79471 2.63883 2.08515 2.08431 2.09089 2.68986 2.06630 2.71457 2.81308 2.66502 2.06366 2.09253 2.09365 2.07942 2.06689 2.68804 2.68833 2.66488 2.07092 2.66444 2.07238 2.67242 2.06871 2.67314 2.06903 2.06882 1.86292 1.92525 1.63733 2.09273 1.91263 1.97533 1.87130 1.90348 2.18468 2.19223 1.90590 1.97549 1.91727 1.92902 1.90138 1.87180 1.86508 1.94768 1.89291 1.87564 1.93668 1.93830 1.86960 1.83755 1.85491 1.72575 2.02924 1.99702 1.97882 1.84367 2.31938 2.11973 1.91991 2.10197 2.26123 1.88396 2.24729 2.15189 1.95914 1.94896 1.89425 1.89514 1.88809 1.87550 2.04639 2.13481 2.10118 2.08737 2.09971 2.09611 2.01221 2.13753 2.13340 1.93356 1.94709 1.90975 1.87390 1.88502 1.91323 2.14874 2.06797 2.06616 2.10484 2.10797 2.07036 2.10529 2.09617 2.08103 2.10691 2.09417 2.08103 2.09837 2.08971 2.09507 2.09672 2.09213 2.09425 2.08871 2.09717 2.09730 -1.59206 0.70812 2.74039 1.53944 -2.58129 -0.52800 -0.36772 1.79473 -2.43516 -2.75388 -0.59142 1.46187 0.00301 -3.12644 -0.00760 3.12324 1.39907 -2.74556 -0.72988 -1.70962 0.42893 2.44461 -3.12058 0.05221 -0.00731 -3.11770 3.11582 -0.03936 0.00270 3.13071 2.88325 0.76999 -1.30752 0.75377 -1.35949 2.84618 -1.30004 2.86988 0.79237 -1.26248 2.97315 0.61279 0.87587 -1.17169 2.75114 2.88854 0.84098 -1.51938 -1.23523 0.89776 2.96200 0.80272 2.93571 -1.28324 -3.11217 -0.97919 1.08505 0.00899 -3.12257 3.12379 -0.00777 3.11378 0.01508 0.00740 -3.09130 1.84510 -2.35147 -0.23132 -1.28169 0.80492 2.92507 -3.12831 0.02267 0.00103 -3.13117 -0.00094 3.13921 3.09863 -0.04440 -0.00579 3.10799 3.13724 -0.03216 2.52429 -0.61106 -0.61875 2.52909 0.00565 -3.10817 3.13787 0.02406 -3.13240 -0.03125 0.00308 3.10423 3.13591 -0.05584 0.00044 3.09187 -0.00370 3.12948 -3.10520 0.02799 -0.00335 3.12394 -3.09515 0.03214 0.00077 -3.13758 -3.13239 0.01245 0.00274 3.14108 -3.12453 0.01381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000020 0.004491 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.681963e-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 R46 1 1 1 1 2 2 3 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 3 4 5 9 11 12 39 8 10 11 8 9 25 26 27 28 13 29 12 14 17 16 30 31 32 15 33 18 19 18 34 35 36 37 38 20 21 22 40 23 41 24 42 24 43 44 1.8761 1.6257 1.6099 2.0202 1.3735 1.43 1.0005 1.4841 1.4287 1.3577 1.5517 1.531 1.1065 1.107 1.1029 1.104 1.5243 1.1032 1.4116 1.4033 1.4788 1.3964 1.1034 1.103 1.1064 1.4234 1.0934 1.4365 1.4886 1.4103 1.092 1.1074 1.1079 1.1004 1.0937 1.4225 1.4226 1.4102 1.0959 1.41 1.0967 1.4142 1.0947 1.4146 1.0949 1.0948 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 A76 A77 A78 A79 A80 3 3 3 4 4 5 11 1 8 8 10 8 8 8 9 9 25 6 6 6 7 7 27 1 1 1 7 7 13 6 6 12 2 2 6 2 2 10 9 9 9 30 30 31 10 10 15 14 14 18 12 12 18 11 11 11 35 35 36 15 15 16 15 15 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 9 5 9 9 12 39 10 11 11 9 25 26 25 26 26 7 27 28 27 28 28 7 13 29 13 29 29 12 14 14 6 17 17 10 16 16 30 31 32 31 32 32 15 33 33 18 19 19 18 34 34 35 36 37 36 37 37 16 38 38 20 21 21 22 40 40 23 41 41 24 42 42 24 43 43 23 44 44 106.7458 110.3055 93.8158 119.9063 109.5699 113.184 107.2169 109.0504 125.1841 125.594 109.1995 113.1971 109.8554 110.5182 108.9346 107.2366 106.87 111.5978 108.4547 107.4662 110.9715 111.0461 107.1198 105.3078 106.2948 98.8985 116.2362 114.4163 113.3685 105.6354 132.892 121.4488 110.0021 120.4329 129.5604 107.9436 128.7555 123.2977 112.247 111.6669 108.5324 108.5901 108.1771 107.4578 117.2485 122.3219 120.384 119.6013 120.2993 120.0994 115.2911 122.4683 122.2384 110.7808 111.5671 109.4265 107.3473 108.0051 109.6286 123.1104 118.484 118.3871 120.5973 120.7744 118.6273 120.6215 120.0982 119.2403 120.7145 119.9824 119.2415 120.2269 119.7351 120.0362 120.1318 119.8724 119.9908 119.6775 120.1568 120.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4 5 9 3 3 3 4 4 4 5 5 5 12 12 11 11 10 10 10 11 11 11 8 8 11 11 8 8 10 10 9 9 9 25 25 25 26 26 26 8 8 8 25 25 25 26 26 26 1 1 1 7 7 7 29 29 29 6 6 14 14 6 6 12 12 2 2 2 6 6 6 2 2 10 10 10 10 33 33 14 14 19 19 14 14 18 18 12 12 34 34 15 15 21 21 15 15 20 20 19 19 40 40 19 19 41 41 20 20 42 42 21 21 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 3 3 3 9 9 9 9 9 9 9 9 9 11 11 12 12 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 39 39 39 7 13 29 7 13 29 7 13 29 6 17 10 16 7 27 28 7 27 28 12 14 12 14 2 17 2 17 6 27 28 6 27 28 6 27 28 1 13 29 1 13 29 1 13 29 30 31 32 30 31 32 30 31 32 2 16 2 16 15 33 15 33 35 36 37 35 36 37 18 34 18 34 18 19 18 19 16 38 16 38 20 21 20 21 15 38 15 38 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 23 44 23 44 22 44 22 -91.325 40.4723 156.9202 88.1704 -147.9446 -30.2961 -21.1093 102.7757 -139.5758 -157.8184 -33.9334 83.7151 0.1633 -179.1223 -0.4318 178.9277 80.1816 -157.2768 -41.788 -97.9076 24.6339 140.1227 -178.7822 3.0347 -0.4274 -178.6104 178.5125 -2.2865 0.166 179.367 165.18 44.0923 -74.9382 43.1683 -77.9195 163.0501 -74.5153 164.3969 45.3665 -72.3362 170.3276 35.1444 50.189 -67.1472 157.6695 165.5082 48.172 -87.0112 -70.7559 51.4611 169.7323 46.0335 168.2506 -73.4783 -178.3257 -56.1086 62.1625 0.518 -178.8844 178.9577 -0.4447 178.3756 0.8251 0.4267 -177.1238 105.7335 -134.7342 -13.2397 -73.3957 46.1365 167.631 -179.2158 1.3265 0.0551 -179.4026 -0.0554 179.8588 177.5451 -2.5407 -0.3345 178.0753 179.7511 -1.8391 144.5762 -35.0596 -35.51 144.8542 0.3287 -178.0825 179.7878 1.3766 -179.4678 -1.7875 0.1757 177.856 179.6713 -3.2058 0.0284 177.1514 -0.2135 179.3027 -177.9136 1.6027 -0.1953 178.9863 -177.3393 1.8423 0.045 -179.7713 -179.4698 0.7139 0.1582 179.9745 -179.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.26189999999974 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070517 0.000000 1.629642 8.352935 0.000000 1.447946 6.909714 2.508066 0.000000 1.448026 7.469435 2.507499 2.533329 0.000000 5.227448 2.244355 6.398227 5.400164 5.621924 0.000000 2.741224 4.460238 3.957205 3.107887 3.294742 2.490343 0.000000 4.153372 3.650481 5.127058 4.549051 4.680375 1.459787 1.530009 0.000000 1.776653 5.927751 2.554413 2.623867 2.621755 3.872929 1.534264 2.581121 0.000000 5.997924 2.265452 7.263738 6.278290 6.091911 1.360099 3.374530 2.520599 4.765211 0.000000 5.951920 1.369263 7.130373 5.832562 6.505162 1.296564 3.321893 2.460718 4.707439 2.135510 0.000000 7.071728 1.384595 8.404829 7.135674 7.216671 2.214298 4.453287 3.639032 5.930216 1.396492 2.146213 0.000000 2.696057 6.603854 3.005138 3.926390 2.944239 4.383357 2.514628 3.034495 1.526290 5.022416 5.455929 6.350322 0.000000 6.179587 3.585150 7.410099 6.712848 5.976481 2.515563 3.840727 3.168257 5.027411 1.392910 3.508554 2.428556 4.918559 0.000000 7.405431 4.110270 8.690766 7.903726 7.054868 3.704070 5.166041 4.545650 6.374249 2.378159 4.449476 2.741895 6.224378 1.402358 0.000000 8.184374 2.488023 9.569651 8.281236 8.156458 3.547562 5.663395 4.916144 7.130202 2.451446 3.510123 1.388622 7.433955 2.878474 2.451858 0.000000 6.056907 2.420745 7.075895 5.697257 6.891180 2.489888 3.735849 3.072251 4.883705 3.577724 1.468739 3.539308 5.867179 4.920177 5.915602 4.844040 0.000000 8.299017 3.692058 9.664412 8.597876 8.049249 4.093980 5.926664 5.248173 7.286150 2.762734 4.448464 2.360711 7.340919 2.450358 1.404375 1.401551 5.883271 0.000000 7.992981 5.558202 9.204083 8.662690 7.417669 4.959531 6.055131 5.558715 7.069257 3.710154 5.831214 4.190407 6.662439 2.458492 1.448771 3.762299 7.285994 2.461423 0.000000 8.875473 6.369461 9.942000 9.658769 8.327098 5.724943 6.915301 6.226726 7.807572 4.540140 6.616612 5.033324 7.197091 3.309773 2.461260 4.584384 8.045515 3.312274 1.393919 0.000000 7.974555 6.368752 9.236498 8.646967 7.186736 5.724128 6.402440 6.225685 7.339401 4.539453 6.615811 5.032695 6.950078 3.309254 2.461055 4.584002 8.044589 3.312155 1.393844 2.415851 0.000000 9.663986 7.743053 10.658130 10.550111 8.961232 7.011006 7.958287 7.384796 8.709872 5.858982 7.960092 6.395995 7.946172 4.559336 3.739710 5.896022 9.383784 4.561996 2.414352 1.394817 2.789661 0.000000 8.843850 7.742521 10.003372 9.632466 7.912867 7.010433 7.517025 7.384034 8.292912 5.858526 7.959502 6.395545 7.723292 4.559046 3.739621 5.895736 9.383072 4.561912 2.414352 2.789689 1.394864 2.416004 0.000000 9.649572 8.345302 10.686894 10.538176 8.771647 7.572369 8.226654 7.900140 8.931432 6.417409 8.552846 6.978092 8.189534 5.069839 4.236657 6.452528 9.985618 5.072677 2.787886 2.415904 2.416013 1.394812 1.394981 0.000000 2.912187 4.251803 4.208305 2.729502 3.673828 2.711854 1.097100 2.150110 2.159213 3.716041 3.126443 4.517988 3.461160 4.445342 5.686659 5.765769 3.245256 6.236993 6.706470 7.663379 7.018930 8.763734 8.206238 9.006222 0.000000 2.908610 4.561907 4.321377 3.381863 2.963872 2.717216 1.098021 2.152398 2.166088 3.169224 3.668445 4.279678 2.793356 3.350614 4.562506 5.315669 4.376137 5.395713 5.334440 6.309216 5.508665 7.284854 6.603737 7.414307 1.744328 0.000000 4.472695 3.966896 5.199671 4.754705 5.261599 2.091844 2.166281 1.096619 2.820398 3.329510 2.650029 4.252752 3.371584 4.118783 5.466718 5.591228 2.766293 6.069919 6.516825 7.079795 7.266485 8.255121 8.415905 8.860032 2.517275 3.064667 0.000000 4.496416 4.268167 5.323875 5.178754 4.814964 2.070963 2.179010 1.095081 2.854265 2.670164 3.248418 3.964034 2.713110 2.869863 4.251785 5.089853 4.020977 5.165964 5.065092 5.557337 5.797069 6.639831 6.841874 7.214700 3.070670 2.524175 1.752646 0.000000 2.338313 6.145694 2.616384 2.845550 3.499942 4.185047 2.156974 2.848043 1.096324 5.276449 4.826691 6.354695 2.161655 5.722454 7.106987 7.642815 4.698288 7.938045 7.896314 8.569632 8.278967 9.526206 9.265721 9.846710 2.474381 3.063778 2.648186 3.236083 0.000000 3.003565 6.596293 3.597208 4.284193 2.722424 4.418072 2.725699 3.285134 2.183256 4.771571 5.600295 6.132590 1.095635 4.405137 5.600724 7.071527 6.246852 6.803532 5.874759 6.447848 6.031159 7.107083 6.731458 7.237449 3.741388 2.558745 3.911781 2.825169 3.081636 0.000000 2.827940 7.673896 2.547057 4.164622 3.056331 5.458612 3.478652 4.077050 2.183606 6.115895 6.494391 7.445139 1.095010 5.964278 7.238438 8.523568 6.797556 8.394707 7.572639 8.045046 7.786231 8.683153 8.444061 8.870638 4.312193 3.759900 4.275423 3.750818 2.563976 1.765829 0.000000 3.674430 6.377728 3.880288 4.771193 4.021865 4.142857 2.839000 2.773385 2.177081 4.800050 5.223001 6.131232 1.094241 4.723514 6.048701 7.228276 5.645074 7.153955 6.521288 6.890485 7.013176 7.688085 7.798393 8.110230 3.823158 3.271725 2.941217 2.208621 2.469582 1.771800 1.752804 0.000000 5.623176 4.434970 6.736304 6.362612 5.328027 2.876324 3.538074 3.002600 4.464865 2.169904 4.075611 3.420029 4.096289 1.085098 2.177418 3.963569 5.366097 3.438976 2.698985 3.386050 3.383561 4.452133 4.450357 4.898190 4.355818 3.016569 3.985410 2.425225 5.231848 3.488066 5.088729 3.915716 0.000000 9.058698 2.818794 10.469293 9.036552 9.076078 4.381762 6.545441 5.808517 8.043786 3.437395 4.071676 2.170468 8.438466 3.961122 3.440144 1.082658 5.236652 2.178631 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2.946806 4.274384 2.149370 5.911842 6.381868 7.130061 1.106431 5.789660 6.962020 8.133823 6.799190 8.018881 7.360057 8.750438 6.599155 9.385192 7.422070 8.798491 3.446098 2.671774 4.742787 4.391569 2.546823 1.789816 1.781290 0.000000 6.150629 4.488517 6.061036 6.238829 7.547738 2.962924 3.462893 3.087310 4.605306 2.192176 4.224550 3.456733 5.428248 1.093438 2.190016 4.003328 5.529096 3.466790 2.749311 4.037098 2.776604 5.001924 4.055759 5.014699 4.111743 2.837968 4.120422 2.579000 4.660567 5.729234 6.412945 5.091611 0.000000 8.689266 2.884451 8.707864 7.775170 10.254271 4.443774 6.555980 5.889186 8.071739 3.466876 4.167036 2.186269 9.002315 4.002538 3.498318 1.092041 5.354067 2.196471 4.730714 5.087862 5.914835 6.453813 7.123146 7.358579 6.334512 6.449519 6.496538 6.162378 8.509554 8.803926 10.029131 9.094776 5.095354 0.000000 4.488509 3.119452 3.894940 3.637709 5.917266 3.006025 4.440330 3.377968 5.175693 4.199029 2.138978 4.233707 6.547978 5.483890 6.542260 5.521310 1.107364 6.528866 7.916980 8.886359 8.482619 10.191987 9.843219 10.627973 4.289346 5.328967 2.725997 4.095456 5.380272 6.645407 7.106080 7.218576 5.853269 5.914064 0.000000 3.362392 3.293555 3.561221 2.112027 4.773053 2.868719 3.472500 3.037578 4.172717 4.163067 2.149197 4.343113 5.322005 5.421110 6.557135 5.684817 1.107941 6.636665 7.907086 9.052381 8.267079 10.322296 9.641893 10.591355 2.974748 4.430453 2.554709 4.064714 4.699178 5.209999 5.896882 6.103878 5.725483 6.142532 1.784773 0.000000 5.165238 2.557548 5.161076 3.847159 6.545122 3.411152 4.894069 4.203495 5.846512 4.346719 2.116647 3.943975 6.997684 5.744322 6.601104 5.089699 1.100365 6.300351 8.063615 9.025458 8.700935 10.387154 10.106928 10.879284 4.360971 5.680024 3.872402 5.106822 6.340995 6.810699 7.649957 7.697439 6.332966 5.250413 1.786153 1.804829 0.000000 9.516683 4.678487 9.535908 8.943885 11.042479 5.259960 6.920165 6.417315 8.387545 3.868722 5.611433 3.366484 9.145119 3.451999 2.181371 2.156804 7.034259 1.093747 2.724543 2.743509 4.017399 4.026075 4.981154 4.989464 6.971145 6.434433 7.285764 6.340372 8.709738 9.056814 10.222436 8.930658 4.358586 2.513202 7.542100 7.671567 7.229458 0.000000 2.397082 6.725600 1.000475 3.243515 2.937112 5.202319 4.429073 4.113600 3.731883 6.564587 5.364802 7.374730 4.855676 7.328752 8.725718 8.757794 4.651937 9.327849 9.733492 10.922650 9.720169 11.956690 10.871514 11.938421 4.729375 5.434230 3.138001 4.501310 3.427040 5.405297 4.746246 5.665627 7.033752 9.467910 4.234027 4.020021 5.531348 10.420445 0.000000 10.461903 6.311062 10.233296 10.200869 11.952625 6.333544 7.790099 7.185328 9.091048 4.956257 6.988720 4.939985 9.856530 4.040043 2.750221 4.040595 8.436684 2.770435 2.188099 1.095878 3.444692 2.167797 3.919902 3.435798 8.138414 7.179308 8.075035 6.751856 9.170767 9.984478 10.886206 9.450164 4.532587 4.554883 8.739817 9.062963 8.827817 2.293447 11.135285 0.000000 7.720248 6.228641 7.974145 7.856033 8.927327 5.021148 4.933225 5.130136 5.911711 4.059315 6.189571 5.007633 6.198245 2.777009 2.752754 5.062478 7.530452 4.051681 2.187625 3.444442 1.096654 3.918465 2.168250 3.435751 5.436399 3.935612 6.216723 4.715178 6.086812 6.352241 7.201076 5.538640 2.334826 6.059945 8.016026 7.621093 8.232032 4.514614 8.971834 4.359053 0.000000 12.145657 8.674077 11.948361 12.096501 13.525328 8.384350 9.398206 8.982257 10.529344 7.045250 9.222712 7.267344 11.088953 5.866741 4.699394 6.437400 10.683338 5.077363 3.449504 2.172189 3.917232 1.094715 3.439032 2.179020 9.866631 8.607553 9.933231 8.391167 10.519037 11.284903 12.076315 10.469707 5.998530 6.965141 10.975008 11.206669 11.162434 4.530655 12.881396 2.488613 5.013177 0.000000 9.880773 8.616119 10.070037 10.199751 10.942694 7.439757 7.211009 7.434541 7.946522 6.445001 8.631798 7.315994 8.019611 5.078210 4.703145 7.128871 9.981234 5.881360 3.451343 3.919288 2.173603 3.438783 1.094879 2.179009 7.796265 6.172077 8.482722 6.847099 7.966649 8.258283 8.901577 7.146041 4.563775 8.037731 10.400626 10.076435 10.698151 5.979402 11.052617 5.014763 2.491198 4.345328 0.000000 11.911002 9.628322 11.887841 12.109066 13.101812 8.838776 9.175813 9.093472 10.065972 7.635850 9.906826 8.221402 10.332791 6.268038 5.430073 7.674186 11.342400 6.276590 3.941448 3.440669 3.439986 2.180364 2.180798 1.094776 9.740817 8.219228 10.111699 8.438005 10.024936 10.576601 11.243901 9.522555 6.019421 8.406804 11.688234 11.644562 11.966211 5.993502 12.854627 4.337768 4.338274 2.512146 2.512006 0.000000 0.3848929 0.0991086 0.0823064 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= 275 275 275 276 276 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 14546 LenP2D= 44528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 272 272 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1448.97354652469 -1448.56649327586 0.407053248823 -1449.36763922934 -0.801145953472 -1449.65263844827 -0.284999218932 -1449.67289296107 -0.020254512800 -1449.70447102380 -0.031578062735 -1449.70733795941 -0.002866935603 -1449.70761050143 -0.000272542026 -1449.70766607585 -0.000055574419 -1449.70767258320 -0.000006507350 -1449.70747071662 0.000201866584 -1449.70747976963 -0.000009053016 -1449.70747677361 0.000002996020 -1449.70748040214 -0.000003628527 -1449.70748051115 -0.000000109013 -1449.70748051296 -0.000000001810 -1449.70748051313 -0.000000000169 -1449.70748051319 -0.000000000060 -1449.70748051323 -0.000000000035 -1449.70748051 19 1.446528280944e+03 -7.716299653484e+03 2.648944212610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. -7.19118043e-01 3.36126896e+00 -2.27110496e+00 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 16 8 8 8 8 7 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 1 1 1 1 0.010745587 0.023765912 -0.079674707 -0.016859661 -0.003026338 -0.006281600 -0.055420671 -0.049725436 -0.049788236 -0.080550958 0.119725631 0.110517376 0.098654912 -0.122704347 0.061021041 -0.017749960 -0.021851020 -0.013353567 -0.000847416 0.003198393 0.018298499 -0.009467114 -0.009354484 -0.013650584 0.042928704 0.030423297 -0.048818569 0.046339305 -0.028157870 0.006861306 -0.048498847 0.075534941 0.011109527 0.039070223 -0.002587380 0.011450149 -0.000762965 -0.006824857 -0.005090941 -0.003920039 0.000591992 -0.001120213 -0.010514412 0.001318774 -0.003157826 -0.000161582 0.002801486 0.000870149 -0.005070075 0.002181263 -0.000112493 0.004717106 0.015298416 0.006508149 0.004773261 -0.006562913 -0.000637672 0.004761874 0.003321130 -0.013436096 -0.003572769 -0.005345040 0.013091103 0.006460550 -0.002052283 -0.009176550 0.000968065 -0.007710355 0.008218034 0.008061129 -0.010782419 -0.000809207 -0.004735148 0.004922962 0.004291068 0.004005347 -0.005702579 0.002707816 -0.002644767 0.004477798 -0.002525717 0.003766510 -0.002355269 -0.001595753 -0.006725339 0.002407833 -0.000952629 0.003328043 -0.002683699 0.003804856 -0.003113795 -0.003860368 -0.001364537 0.001050797 0.003795436 -0.005698840 0.000639508 -0.006101490 -0.001642489 0.001666272 0.006079971 0.002524487 -0.004152905 0.001519518 -0.007185672 -0.006992341 -0.002644244 0.001679104 0.002563206 0.002342977 0.001476540 0.003193070 -0.002727657 0.000164882 -0.007996166 0.000978743 0.001332348 -0.001357361 0.004948361 -0.003356948 -0.003790340 0.002410525 0.004168256 0.003296764 -0.000607450 -0.004996237 0.000151030 -0.003826690 0.004725627 0.003763368 -0.004851170 -0.000393233 0.122704347 0.027374821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1449.83280022030 -1449.83283524739 -0.000035027088 -1449.83282348612 0.000011761270 -1449.83283579168 -0.000012305563 -1449.83283646436 -0.000000672681 -1449.83283647682 -0.000000012457 -1449.83283650578 -0.000000028962 -1449.83283650672 -0.000000000935 -1449.83283650681 -0.000000000098 -1449.83283650686 -0.000000000050 -1449.83283651 10 1.443738221335e+03 -7.648329967265e+03 2.617600326466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.421395 -19.010070 -18.916256 -18.902324 -18.898880 -14.250217 -10.193158 -10.122534 -10.112417 -10.103370 -10.102090 -10.065329 -10.061979 -10.060762 -10.060440 -10.049198 -10.049096 -10.027265 -10.026120 -10.012053 -10.009758 -10.005612 -10.004363 -10.003961 -8.012557 -6.032572 -6.031693 -6.028598 -1.221239 -1.112935 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57.384643 57.379110 80.072518 105.860128 105.855138 105.852725 105.843106 495.216104 1.443738221335D+03 PT35579.200S 2017-07-29T04:37:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O O O N 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 H H H H 1.243050 -0.148611 -0.566688 -0.538754 -0.506176 -0.105349 -0.343269 -0.436525 -0.482480 0.285067 0.346376 0.153940 -0.671374 -0.497934 0.331785 -0.320111 -0.761918 -0.342032 0.281037 -0.396735 -0.394498 -0.218486 -0.217989 -0.231716 0.258715 0.268763 0.256792 0.283133 0.298303 0.257229 0.288637 0.224286 0.287907 0.289826 0.278815 0.278016 0.309588 0.289890 0.406272 0.251188 0.253333 0.251154 0.252636 0.254907 1.00000 -14.25022 -10.19316 -10.12253 -10.11242 -10.10337 -10.10209 -10.06533 -10.06198 -10.06076 -10.06044 -10.04920 -10.04910 -10.02726 -10.02612 -10.01205 -10.00976 -10.00561 -10.00436 -10.00396 -8.01256 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22724 0.97898 1.00478 1.17110 0.54509 1.79818 1.79674 1.79387 0.20869 0.20898 0.21048 0.71736 0.69750 0.64464 0.39510 0.37594 0.45460 1.13242 0.85917 0.96504 0.89685 0.99999 1.20971 1.20561 0.15726 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0.51084 0.21148 0.46671 0.13084 0.51561 0.24056 0.51733 0.25370 0.51342 0.23902 0.51398 0.24303 0.51314 0.23468 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 44 S O O O O N 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 H H H H 1.029596 -0.183185 -0.600590 -0.529077 -0.469231 -0.205033 -0.415301 -0.442824 -0.288281 0.313521 0.403122 0.162490 -0.667205 -0.519233 0.420448 -0.331837 -0.780462 -0.370661 0.320385 -0.379725 -0.383422 -0.224009 -0.229061 -0.222210 0.286783 0.262044 0.317687 0.263743 0.322223 0.247855 0.284980 0.246702 0.274528 0.284790 0.278551 0.334492 0.291740 0.277682 0.402459 0.243821 0.228973 0.247557 0.242987 0.252187 1.00000 -6.48939124e-02 7.11134384e-01 -1.01822307e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1649 1.8075 -2.5881 3.1611 -101.9832 -108.6366 -144.7303 -5.7203 11.0854 1.0056 16.4669 9.8134 -26.2803 -5.7203 11.0854 1.0056 402.5998 -38.8558 82.1284 52.0904 1.3965 -89.0646 20.3214 -6.3131 33.7979 38.4033 -11771.8387 -2725.3354 -576.2838 -280.4094 326.1478 132.4178 -129.7513 131.0132 -202.1756 -2176.9134 -2088.5502 -608.8974 -66.4217 24.9161 101.6201 0 -1449.8328365 7.162E-9 4.051E-5 12.2427335,7.2960274,-19.5387609,-4.2529184,8.2416928,0.7476538 C01 [X(C18H20N1O4S1)] 0.9286041 0.4819901 -0.6448781 @ -0.000168855 0.000133205 0.000184716 0.000014283 -0.000018455 0.000018121 -0.000010150 0.000004897 -0.000074942 -0.000026907 -0.000103415 -0.000082285 0.000086120 0.000060036 -0.000024347 -0.000072486 0.000043670 0.000062618 -0.000061289 -0.000028166 -0.000046403 0.000022996 -0.000012730 -0.000010582 0.000212627 -0.000078721 0.000047227 0.000036541 -0.000016194 -0.000032043 0.000045099 -0.000058061 -0.000042192 -0.000022693 0.000046371 -0.000017432 -0.000009664 -0.000002931 -0.000017743 0.000011757 -0.000003918 0.000031124 0.000005758 -0.000019000 0.000005369 -0.000003430 -0.000009942 0.000017326 -0.000063538 -0.000009938 -0.000048203 -0.000002963 -0.000011434 -0.000016361 -0.000009091 0.000019395 -0.000006787 -0.000023676 -0.000003465 0.000012091 0.000007443 0.000016486 -0.000000598 0.000003620 -0.000004871 -0.000002488 -0.000005467 -0.000000538 0.000002618 0.000013685 -0.000008187 -0.000005693 -0.000000775 0.000015336 0.000012722 0.000005745 -0.000000271 0.000012982 -0.000012025 0.000000418 0.000001326 -0.000005066 0.000016770 -0.000010722 0.000000098 0.000001514 -0.000012166 -0.000008202 -0.000000299 -0.000000585 0.000000119 0.000005104 0.000009208 0.000001859 -0.000003630 -0.000004115 -0.000011416 0.000004867 -0.000010521 0.000008034 0.000001878 -0.000004786 0.000011918 0.000006615 0.000018544 0.000015101 0.000002106 0.000016946 0.000001203 0.000002651 0.000007893 0.000002527 0.000007937 0.000003995 0.000003575 0.000009155 0.000003891 0.000011545 0.000004023 -0.000001207 0.000000367 -0.000014796 -0.000001063 0.000000044 0.000008232 0.000002071 -0.000004777 -0.000001026 0.000000703 0.000000408 -0.000000678 0.000001772 326.26189999999974 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000104042 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.26189999999974 1 1 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11566.inp" -scrdir="/scratch/" chk=000104042-Freq.chk nprocshared=4 mem=3GB #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 000104042 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 32 16 16 16 16 14 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 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 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| 0.000177 0.000053 0.100498 0.025803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.511714e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.1586214694 288 668 288 91 91 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 44 44 44 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 0 326.26189999999974 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.076683 0.000000 1.876100 6.044140 0.000000 1.625684 5.082798 2.814274 0.000000 1.609922 7.646479 2.864942 2.800804 0.000000 4.457428 2.237302 4.348206 3.980598 6.057031 0.000000 2.838719 4.493565 3.465106 3.020143 4.215517 2.511122 0.000000 3.362011 3.671413 3.165156 3.402243 4.913084 1.484090 1.551729 0.000000 2.020230 5.880854 2.847023 2.987364 3.038755 3.864510 1.530982 2.573577 0.000000 5.729352 2.298108 5.676066 5.278185 7.296623 1.428740 3.340124 2.585995 4.799756 0.000000 4.760840 1.373487 4.674241 3.868308 6.344046 1.357697 3.440295 2.528124 4.695238 2.271667 0.000000 6.593205 1.430013 6.571884 5.835116 8.176597 2.262960 4.455691 3.703329 5.946188 1.411589 2.257014 0.000000 2.851821 7.004521 4.111729 3.799059 3.199190 5.102105 2.594362 3.959624 1.524302 5.854266 5.922366 6.982064 0.000000 6.434201 3.635850 6.382003 6.245431 7.920880 2.596092 3.761308 3.244793 5.111593 1.403286 3.653410 2.455355 5.994788 0.000000 7.812099 4.200510 7.789524 7.520640 9.296292 3.809270 5.104795 4.645077 6.476551 2.413380 4.621319 2.792161 7.249044 1.423416 0.000000 7.941775 2.548526 7.944074 7.174866 9.511326 3.610642 5.654115 4.993456 7.167102 2.471199 3.621007 1.396408 8.099888 2.910517 2.503114 0.000000 4.313787 2.476104 4.183723 3.199464 5.785728 2.566672 3.965215 3.164399 4.880842 3.723769 1.478834 3.668217 6.127308 5.075306 6.096832 4.972486 0.000000 8.443437 3.753499 8.443768 7.891488 9.980379 4.168745 5.880047 5.330798 7.353524 2.775480 4.578036 2.370960 8.176930 2.471765 1.436484 1.410268 6.024787 0.000000 8.794182 5.688216 8.772344 8.682570 10.194773 5.108213 6.011089 5.699305 7.236463 3.788222 6.045573 4.280330 7.844864 2.525921 1.488645 3.849601 7.509627 2.534637 0.000000 10.123379 6.551620 9.984861 9.980410 11.550654 6.251192 7.375953 6.934803 8.603789 4.889423 7.074634 5.134483 9.250771 3.748549 2.528850 4.410063 8.542925 3.028080 1.422452 0.000000 8.619505 6.507202 8.732371 8.702757 9.885783 5.532095 5.821929 5.804951 6.860919 4.394641 6.638108 5.172416 7.245413 3.026126 2.531201 4.974813 8.046854 3.761414 1.422599 2.446670 0.000000 11.136315 7.936515 11.007501 11.115392 12.493519 7.493651 8.369980 8.031774 9.486272 6.172562 8.399627 6.516538 10.010326 4.928760 3.824344 5.805047 9.863829 4.409824 2.460790 1.410188 2.822553 0.000000 9.790985 7.900134 9.887714 9.985137 10.974376 6.906416 7.040459 7.081094 7.941456 5.789459 8.036200 6.546670 8.194654 4.405728 3.826459 6.244488 9.438311 4.941808 2.461864 2.824500 1.409966 2.445771 0.000000 10.991789 8.533765 10.968628 11.122834 12.235891 7.781427 8.229377 8.100640 9.197774 6.555758 8.827010 7.126698 9.543576 5.198892 4.335297 6.598310 10.269312 5.208056 2.846673 2.448768 2.447735 1.414181 1.414560 0.000000 2.855440 4.188430 3.861393 2.496682 4.207406 2.648057 1.106494 2.190555 2.160466 3.509514 3.206112 4.347423 2.902894 4.164990 5.394103 5.547516 3.590676 5.951307 6.423167 7.784933 6.323805 8.846063 7.592881 8.767417 0.000000 3.824566 4.829576 4.452934 4.054139 5.052889 2.897475 1.106997 2.199426 2.138631 3.251764 4.008732 4.466959 2.733956 3.277785 4.527799 5.479929 4.804500 5.458442 5.247082 6.649865 4.890226 7.549782 6.058943 7.301839 1.777836 0.000000 2.853970 3.979728 2.264347 2.927309 4.408234 2.110712 2.202090 1.102873 2.731128 3.430505 2.663836 4.340094 4.230873 4.244083 5.617133 5.696434 2.774280 6.193120 6.715021 7.896835 6.870772 9.014364 8.132544 9.123834 2.662320 3.105124 0.000000 4.064500 4.279645 3.557243 4.392643 5.507019 2.098792 2.203897 1.104019 2.966009 2.757089 3.301823 4.036368 4.305909 3.003360 4.400861 5.187191 4.064689 5.288309 5.266623 6.448823 5.312980 7.455735 6.500823 7.483395 3.097954 2.468479 1.775397 0.000000 2.446992 6.332848 2.555669 3.682177 3.317173 4.186059 2.226467 2.729640 1.103164 5.108223 5.110711 6.344267 2.207810 5.305204 6.697231 7.562305 5.298625 7.672433 7.366413 8.676987 6.971471 9.501277 7.976528 9.193894 3.090842 2.715770 2.750005 2.760480 0.000000 3.129245 6.866414 4.690644 3.650036 3.465496 5.206558 2.799999 4.303908 2.194223 5.912664 5.880915 6.896454 1.103423 6.144978 7.317031 7.971514 6.064438 8.119455 7.977781 9.399591 7.418108 10.200967 8.411491 9.764677 2.689737 2.911274 4.625461 4.840711 3.130289 0.000000 2.928449 7.906990 4.176173 4.136943 2.705708 5.996545 3.535018 4.758614 2.186679 6.849459 6.749594 7.975337 1.102983 7.019667 8.301711 9.135835 6.779226 9.242130 8.877920 10.273244 8.243996 11.000753 9.136362 10.491636 3.824813 3.793184 4.833660 5.070340 2.555622 1.791673 0.000000 3.851117 7.367364 4.863852 4.786303 4.229353 5.388896 2.946806 4.274383 2.149369 5.911842 6.381867 7.130060 1.106431 5.789660 6.962019 8.133823 6.799190 8.018881 7.360057 8.750438 6.599155 9.385191 7.422070 8.798491 3.446097 2.671774 4.742787 4.391569 2.546823 1.789816 1.781291 0.000000 6.150628 4.488517 6.061036 6.238828 7.547737 2.962923 3.462892 3.087310 4.605305 2.192176 4.224550 3.456732 5.428247 1.093438 2.190016 4.003329 5.529096 3.466790 2.749312 4.037098 2.776604 5.001924 4.055759 5.014699 4.111743 2.837967 4.120422 2.579000 4.660566 5.729234 6.412945 5.091610 0.000000 8.689265 2.884451 8.707864 7.775169 10.254271 4.443774 6.555980 5.889186 8.071739 3.466876 4.167037 2.186270 9.002315 4.002538 3.498318 1.092040 5.354067 2.196471 4.730715 5.087862 5.914836 6.453813 7.123146 7.358578 6.334512 6.449519 6.496538 6.162378 8.509554 8.803926 10.029131 9.094776 5.095354 0.000000 4.488509 3.119452 3.894940 3.637709 5.917266 3.006025 4.440329 3.377968 5.175693 4.199029 2.138978 4.233706 6.547977 5.483890 6.542259 5.521310 1.107363 6.528866 7.916980 8.886359 8.482619 10.191986 9.843218 10.627973 4.289347 5.328967 2.725997 4.095455 5.380272 6.645407 7.106080 7.218576 5.853269 5.914064 0.000000 3.362391 3.293555 3.561222 2.112026 4.773052 2.868719 3.472500 3.037578 4.172717 4.163067 2.149198 4.343114 5.322005 5.421110 6.557135 5.684818 1.107942 6.636666 7.907087 9.052381 8.267080 10.322296 9.641893 10.591355 2.974748 4.430454 2.554708 4.064713 4.699177 5.209999 5.896881 6.103877 5.725483 6.142533 1.784773 0.000000 5.165238 2.557547 5.161076 3.847159 6.545122 3.411152 4.894069 4.203494 5.846512 4.346719 2.116647 3.943974 6.997684 5.744322 6.601104 5.089699 1.100365 6.300351 8.063615 9.025458 8.700935 10.387154 10.106927 10.879283 4.360971 5.680024 3.872402 5.106821 6.340995 6.810699 7.649957 7.697439 6.332965 5.250412 1.786153 1.804829 0.000000 9.516683 4.678487 9.535908 8.943885 11.042479 5.259961 6.920165 6.417315 8.387546 3.868722 5.611434 3.366485 9.145119 3.451999 2.181372 2.156804 7.034259 1.093748 2.724543 2.743509 4.017400 4.026076 4.981154 4.989464 6.971146 6.434434 7.285765 6.340373 8.709738 9.056815 10.222436 8.930658 4.358587 2.513202 7.542100 7.671568 7.229458 0.000000 2.397082 6.725600 1.000475 3.243516 2.937111 5.202319 4.429073 4.113601 3.731884 6.564588 5.364802 7.374730 4.855676 7.328752 8.725718 8.757795 4.651938 9.327850 9.733492 10.922651 9.720169 11.956690 10.871514 11.938421 4.729375 5.434231 3.138002 4.501310 3.427041 5.405296 4.746246 5.665628 7.033752 9.467911 4.234028 4.020021 5.531349 10.420446 0.000000 10.461903 6.311063 10.233297 10.200869 11.952626 6.333544 7.790099 7.185329 9.091048 4.956257 6.988720 4.939986 9.856530 4.040043 2.750222 4.040595 8.436685 2.770435 2.188099 1.095877 3.444692 2.167797 3.919901 3.435798 8.138415 7.179309 8.075036 6.751856 9.170767 9.984479 10.886207 9.450164 4.532588 4.554884 8.739817 9.062964 8.827818 2.293448 11.135286 0.000000 7.720248 6.228642 7.974145 7.856033 8.927327 5.021148 4.933225 5.130137 5.911711 4.059316 6.189571 5.007633 6.198245 2.777009 2.752754 5.062478 7.530452 4.051681 2.187626 3.444442 1.096654 3.918465 2.168250 3.435750 5.436399 3.935612 6.216724 4.715178 6.086812 6.352242 7.201076 5.538640 2.334827 6.059945 8.016026 7.621094 8.232032 4.514615 8.971834 4.359053 0.000000 12.145657 8.674078 11.948361 12.096501 13.525328 8.384350 9.398205 8.982257 10.529344 7.045250 9.222712 7.267344 11.088953 5.866741 4.699394 6.437400 10.683339 5.077362 3.449504 2.172189 3.917232 1.094715 3.439032 2.179020 9.866631 8.607553 9.933232 8.391167 10.519037 11.284904 12.076315 10.469707 5.998531 6.965142 10.975008 11.206669 11.162434 4.530655 12.881397 2.488612 5.013177 0.000000 9.880773 8.616119 10.070037 10.199751 10.942694 7.439757 7.211009 7.434541 7.946522 6.445001 8.631798 7.315994 8.019611 5.078210 4.703145 7.128871 9.981234 5.881359 3.451343 3.919288 2.173602 3.438783 1.094879 2.179009 7.796266 6.172077 8.482723 6.847099 7.966650 8.258283 8.901578 7.146041 4.563775 8.037730 10.400625 10.076435 10.698151 5.979402 11.052617 5.014763 2.491198 4.345327 0.000000 11.911002 9.628322 11.887841 12.109065 13.101811 8.838775 9.175813 9.093472 10.065971 7.635849 9.906825 8.221401 10.332790 6.268038 5.430073 7.674185 11.342400 6.276590 3.941447 3.440669 3.439986 2.180364 2.180798 1.094776 9.740817 8.219227 10.111699 8.438005 10.024936 10.576601 11.243901 9.522555 6.019422 8.406804 11.688234 11.644562 11.966211 5.993502 12.854627 4.337768 4.338274 2.512146 2.512005 0.000000 C18H20NO4S(1+) 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 0 326.26189999999974 AuxInfo=1/0/N:13,17,24,22,23,20,21,18,16,7,8,14,9,11,19,15,10,12,6,3,4,5,2,1/E:(4,5)(6,7)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SOOO1O1NCCCC3C3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6s7;s1s7;s6;s2s6;s2s10;s9;s10;s14;s12;s11;s15s16;s15;s19;s19;s20;s21;s22s23;s7;s7;s8;s8;s9;s13;s13;s13;s14;s16;s17;s17;s17;s18;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3848929 0.0991086 0.0823064 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= 17766 NPrTT= 89816 LenC2= 14546 LenP2D= 44528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 272 272 272 272 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1449.07522187343 -1447.95817821931 1.117043654120 -1446.61865478511 1.339523434197 -1449.19044668485 -2.571791899737 -1448.75821189143 0.432234793420 -1449.80742866374 -1.049216772314 -1449.80878708202 -0.001358418278 -1449.82377474763 -0.014987665607 -1449.83174797767 -0.007973230049 -1449.83233315321 -0.000585175539 -1449.83245015209 -0.000116998877 -1449.83246074107 -0.000010588976 -1449.83285422973 -0.000393488663 -1449.83285597820 -0.000001748474 -1449.83285457963 0.000001398579 -1449.83285826418 -0.000003684553 -1449.83286178094 -0.000003516761 -1449.83286190523 -0.000000124287 -1449.83286190798 -0.000000002755 -1449.83286190823 -0.000000000251 -1449.83286190833 -0.000000000098 -1449.83286190827 0.000000000061 -1449.83286191 22 1.443737976444e+03 -7.648329654518e+03 2.617600194697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652452 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= 700000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 8.59D+02 1.36D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.84D+02 3.65D+00. 132 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.20D+00 1.18D-01. 132 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.25D-04 2.13D-03. 97 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 9.04D-08 1.94D-05. 12 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.70D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 2.27D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 640 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.399 39.389 261.719 1.809 -1.020 138.237 656.856 55.704 561.042 -10.077 -25.947 283.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6899.700S 2017-07-29T05:06:43.000+02:00 -88.42138 -19.01007 -18.91625 -18.90231 -18.89887 -14.25023 -10.19317 -10.12254 -10.11242 -10.10337 -10.10210 -10.06533 -10.06199 -10.06077 -10.06044 -10.04920 -10.04910 -10.02728 -10.02612 -10.01206 -10.00977 -10.00562 -10.00437 -10.00397 -8.01255 -6.03256 -6.03168 -6.02859 -1.22124 -1.11293 -1.06914 -1.03083 -1.01494 -0.94420 -0.90311 -0.89003 -0.86702 -0.84911 -0.83915 -0.81267 -0.77727 -0.77500 -0.76302 -0.75775 -0.73404 -0.71734 -0.69198 -0.66788 -0.65925 -0.64637 -0.63078 -0.61494 -0.60984 -0.59869 -0.58791 -0.57704 -0.56748 -0.55864 -0.55190 -0.54903 -0.54186 -0.53344 -0.52834 -0.51561 -0.50950 -0.50664 -0.50515 -0.49944 -0.49667 -0.49321 -0.49192 -0.47712 -0.47577 -0.46797 -0.46634 -0.46335 -0.45725 -0.45414 -0.44472 -0.42760 -0.40803 -0.40151 -0.40013 -0.38948 -0.37745 -0.37327 -0.37171 -0.36969 -0.36307 -0.32752 -0.31985 -0.23942 -0.23320 -0.19197 -0.18782 -0.17478 -0.13863 -0.13509 -0.12500 -0.10774 -0.09842 -0.07084 -0.06548 -0.05872 -0.05210 -0.04477 -0.03767 -0.02415 -0.01808 -0.00987 -0.00656 0.00174 0.00515 0.00872 0.01225 0.01382 0.02097 0.02870 0.03439 0.03482 0.04449 0.04799 0.05158 0.05271 0.06015 0.06726 0.06976 0.07035 0.08025 0.08461 0.08781 0.10103 0.10678 0.10932 0.11577 0.11856 0.12494 0.12790 0.13896 0.14513 0.14550 0.15578 0.16087 0.16664 0.17553 0.17641 0.18157 0.19709 0.20038 0.20361 0.20417 0.20840 0.21353 0.21998 0.22489 0.23362 0.23466 0.24210 0.24724 0.25242 0.26210 0.26636 0.26945 0.27524 0.27684 0.28409 0.28809 0.28900 0.29234 0.29494 0.29680 0.30726 0.31688 0.32863 0.33726 0.33840 0.34539 0.35291 0.35522 0.36099 0.37117 0.38429 0.39771 0.39881 0.40301 0.42037 0.43152 0.44204 0.45138 0.46607 0.48297 0.48986 0.49882 0.51160 0.51342 0.52060 0.52593 0.52762 0.53550 0.55789 0.56601 0.57929 0.58894 0.60252 0.62324 0.62975 0.64747 0.65392 0.66812 0.66881 0.67876 0.69069 0.69803 0.71348 0.74932 0.75426 0.77342 0.78334 0.79819 0.80694 0.81538 0.81742 0.82737 0.83516 0.84661 0.85620 0.85773 0.86981 0.89039 0.90152 0.91015 0.93046 0.94721 0.96251 0.96305 0.97389 0.99348 1.01828 1.03649 1.04235 1.04873 1.06401 1.07605 1.08857 1.10421 1.10659 1.13265 1.15098 1.16579 1.17830 1.20589 1.21570 1.24065 1.29793 1.31782 1.32903 1.38283 1.39475 1.49609 1.58335 4.93835 4.95116 4.97721 7.12941 22.15345 22.24255 22.31041 22.33717 22.40385 22.43191 22.44492 22.45562 22.48404 22.49232 22.49382 22.50688 22.51308 22.56904 22.57633 22.58937 22.63843 22.67859 31.33041 41.24263 41.28978 41.33084 41.34161 191.34208 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 44 S O O O O N 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 H H H H 1.029772 -0.183162 -0.600630 -0.529103 -0.469244 -0.205098 -0.415456 -0.442578 -0.288409 0.313764 0.403063 0.162511 -0.667295 -0.519342 0.420164 -0.331930 -0.780469 -0.370436 0.320208 -0.379526 -0.383406 -0.223998 -0.229016 -0.222215 0.286819 0.262030 0.317655 0.263707 0.322312 0.247865 0.284999 0.246712 0.274554 0.284822 0.278563 0.334500 0.291740 0.277638 0.402459 0.243761 0.228988 0.247549 0.242959 0.252195 1.00000 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 S O O O O N C C C C C C C C C C C C C C C C C C 1.029772 -0.183162 -0.198170 -0.529103 -0.469244 -0.205098 0.133394 0.138783 0.033904 0.313764 0.403063 0.162511 0.112282 -0.244787 0.420164 -0.047107 0.124333 -0.092798 0.320208 -0.135765 -0.154418 0.023551 0.013943 0.029980 1.00000 -9.11360161e-01 4.31924081e-01 7.02603980e-01 3.63399431e+02 3.93892417e+01 2.61718736e+02 1.80938607e+00 -1.02015202e+00 1.38237391e+02 -0.0020 -0.0018 -0.0011 0.8287 5.3563 6.4981 15.9994 30.1789 40.2382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9461 30.1213 40.2281 51.5467 58.9288 79.5549 86.9828 110.5252 137.3215 150.3153 168.3373 169.7752 178.4436 194.5034 203.8352 224.9047 240.2051 248.3563 255.6327 269.0791 289.0444 307.3910 322.8298 328.7034 343.3111 381.9378 393.0862 402.2090 407.0260 432.6004 459.5797 477.3890 495.7897 514.8403 541.4208 542.5411 609.6535 612.1197 621.1482 647.9767 668.5383 700.9443 705.9885 729.7773 756.7661 765.5956 778.3765 829.8742 832.9168 837.6154 848.8604 876.7498 900.6897 906.0427 927.9141 951.4979 972.1309 972.6863 978.8316 989.8335 997.8360 1007.1596 1008.6632 1019.6838 1032.4739 1035.7344 1045.0720 1048.6145 1085.7721 1091.0296 1109.1112 1127.8776 1140.5779 1172.2025 1181.8564 1182.2163 1199.6055 1217.9006 1258.4435 1268.7453 1275.8415 1297.9972 1313.2027 1318.5549 1344.8128 1362.9685 1372.7273 1384.9532 1399.0159 1405.4480 1418.6674 1433.7478 1440.5494 1444.2607 1453.5562 1458.4029 1461.4012 1466.8335 1474.4680 1490.1923 1502.2845 1535.5317 1583.6962 1607.8819 1616.1512 1626.6236 2957.5744 2992.5473 2998.7108 3028.5077 3039.8905 3051.6810 3071.6855 3087.2788 3092.7405 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