Gaussian 09 GINC-KIMIK2035 CBGUSER 000180804 EM64L-G09RevD.01 20-Sep-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 422.26021919999977 0 1 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9049.inp" -scrdir="/scratch/" chk=000180804.chk nprocshared=4 mem=7GB #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 000180804 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 32 19 19 19 19 19 19 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 22 23 23 23 25 26 27 27 28 28 29 15 20 20 20 22 22 25 26 21 24 13 21 38 21 24 40 13 17 18 16 15 16 19 17 30 31 32 33 34 35 36 37 22 39 24 25 26 27 28 29 41 29 42 43 1.7461 1.8161 1.3436 1.3476 1.3537 1.3541 1.3284 1.3283 1.216 1.2155 1.4302 1.3974 1.0443 1.4527 1.4103 1.0328 1.4272 1.3938 1.4935 1.3992 1.4021 1.4052 1.4896 1.4017 1.0973 1.0945 1.1006 1.1009 1.0997 1.1005 1.0997 1.1018 1.5471 1.1172 1.4909 1.4041 1.4041 1.3967 1.3967 1.3991 1.0913 1.399 1.0913 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 13 13 21 21 21 24 13 13 17 10 10 12 15 15 16 1 1 14 13 13 14 12 12 15 12 12 12 32 32 33 14 14 14 35 35 36 1 1 1 2 2 3 8 8 10 4 4 4 5 5 20 24 24 25 9 9 11 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 1 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 21 38 38 24 40 40 17 18 18 12 16 16 16 19 19 14 17 17 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 22 3 22 22 10 11 11 5 20 39 20 39 39 25 26 26 11 23 23 23 27 27 23 28 28 29 41 41 29 42 42 28 43 43 104.8915 124.6771 116.7711 118.5514 127.8077 112.9724 119.2199 118.0951 122.057 119.8479 117.6243 121.8339 120.5418 118.2716 122.3104 119.4178 120.8159 117.8445 121.235 120.8866 120.2014 118.9115 120.9695 119.3284 119.7021 111.9066 111.8454 112.2488 108.0032 106.2978 106.1808 112.4738 112.5914 111.0229 106.7814 106.9198 106.6822 110.8505 111.2025 107.4861 102.6362 113.912 110.7812 127.2996 116.2759 116.4245 102.3513 109.0145 109.6905 111.6397 109.4357 114.0593 121.9078 121.8967 116.1144 121.7639 124.5668 113.6694 118.2607 118.751 122.986 118.2635 118.754 122.9802 118.5237 120.8629 120.6126 118.5279 120.8572 120.6141 120.8666 119.5666 119.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 21 21 38 38 13 13 38 38 24 24 40 40 21 21 40 40 17 17 18 18 13 13 18 18 13 13 13 17 17 17 10 10 12 12 16 16 19 19 15 15 19 19 15 15 15 16 16 16 1 1 14 14 1 1 1 2 2 2 3 3 3 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 41 41 26 26 42 42 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 20 20 20 13 13 13 13 21 21 21 21 21 21 21 21 24 24 24 24 13 13 13 13 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 17 2 3 22 12 16 12 16 8 11 8 11 8 10 8 10 9 23 9 23 10 16 10 16 15 31 15 31 32 33 34 32 33 34 14 30 14 30 1 17 1 17 13 30 13 30 35 36 37 35 36 37 12 31 12 31 4 5 39 4 5 39 4 5 39 9 11 9 11 6 27 6 27 7 28 7 28 29 41 29 41 29 42 29 42 28 43 28 43 27 43 27 43 98.9866 -84.6877 60.613 -52.8924 -174.3056 -179.2517 0.7197 0.9879 -179.0407 0.3254 -179.76 -179.9181 -0.0036 179.793 -0.1312 -0.2082 179.8675 -0.0724 179.9414 179.929 -0.0572 -179.9262 0.102 0.0111 -179.9607 0.0441 -179.9309 -179.8947 0.1303 60.6326 -60.7068 -179.9408 -119.4311 119.2295 -0.0045 179.7866 0.0353 -0.2428 -179.9941 176.1168 -0.0834 -4.0361 179.7636 0.2301 179.9845 -179.6215 0.1329 45.8796 166.5796 -73.8823 -134.275 -13.575 105.9631 -176.3626 3.6123 -0.053 179.9218 -45.0754 -157.4167 77.8912 78.1472 -34.1941 -158.8861 -166.752 80.9067 -43.7853 -88.2957 91.6901 88.3029 -91.7114 -3.5084 177.0448 179.7076 0.2607 3.507 -177.0445 -179.7085 -0.26 -179.7406 0.5805 -0.2963 -179.9753 179.7409 -0.58 0.295 179.9741 0.3202 -179.7156 180.0 -0.0358 -0.3195 179.7162 -179.9995 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 258 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= 21321 NPrTT= 110396 LenC2= 15153 LenP2D= 46109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.32D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00194 0.00247 0.00335 0.00800 0.01017 0.01158 0.01320 0.01474 0.01518 0.01546 0.01633 0.01667 0.01756 0.01806 0.01913 0.02002 0.02030 0.02072 0.02081 0.02102 0.02103 0.02110 0.02113 0.02119 0.02121 0.02124 0.02152 0.03242 0.03501 0.05020 0.05581 0.05959 0.07078 0.07200 0.07248 0.07319 0.07421 0.07950 0.09154 0.13955 0.15509 0.15776 0.15903 0.15960 0.16000 0.16000 0.16002 0.16008 0.16010 0.16017 0.16066 0.16086 0.16414 0.17430 0.18772 0.20422 0.21576 0.22215 0.22938 0.23064 0.23186 0.23448 0.23634 0.23902 0.24168 0.24528 0.24858 0.24917 0.24984 0.25035 0.25119 0.25251 0.25391 0.25888 0.26352 0.27892 0.28071 0.29744 0.31927 0.32462 0.33057 0.33309 0.33570 0.33588 0.33619 0.33697 0.33727 0.33732 0.33951 0.34300 0.34420 0.34621 0.34661 0.34772 0.35690 0.37375 0.40066 0.41020 0.41357 0.41865 0.42038 0.42366 0.42806 0.44078 0.45259 0.45374 0.45641 0.45776 0.46090 0.46485 0.46980 0.47386 0.48890 0.51891 0.53996 0.56044 0.57516 0.59172 0.63904 0.82892 0.89858 0.97842 RFO step: Lambda=-1.04889514D-06. 1 2 3 0.00254182 0.00000321 0.00000000 0.00000197 0.00000030 0.00000030 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 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 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 3.50067 3.54471 2.69012 2.71923 2.69403 2.68284 2.66898 2.63624 2.38509 2.40583 2.68358 2.60693 1.96216 2.73601 2.63009 1.93605 2.70438 2.66407 2.86871 2.68133 2.68368 2.67318 2.86595 2.66864 2.06342 2.06785 2.09284 2.09261 2.08209 2.08740 2.08303 2.08865 2.92376 2.08517 2.84454 2.67938 2.68655 2.64757 2.65411 2.66874 2.06491 2.66743 2.06512 2.06675 1.73855 2.22342 2.06535 1.99441 2.24805 1.95011 2.08239 2.05032 2.12420 2.10866 2.03661 2.13902 2.10755 2.04822 2.14389 2.09101 2.10946 2.05270 2.11955 2.12021 2.07460 2.08837 2.12046 2.08209 2.08063 1.95831 1.95607 1.93029 1.86686 1.87514 1.87275 1.94920 1.93284 1.93071 1.89226 1.86767 1.88880 1.95482 1.94775 1.93711 1.83606 1.92768 1.85554 2.23501 2.05485 1.99331 1.87911 1.91180 1.89961 1.91871 1.89798 1.95495 2.16990 2.11084 2.00114 2.13610 2.11576 2.03125 2.06521 2.04654 2.17142 2.08073 2.04818 2.15390 2.06213 2.08919 2.13187 2.07504 2.08100 2.12713 2.10252 2.08974 2.09090 1.67158 -1.52752 1.16172 -0.89168 -2.95798 -3.13414 0.00557 0.00303 -3.14044 0.00326 -3.13235 -3.13407 0.01352 3.11626 -0.03066 0.05434 -3.09259 0.02270 -3.13178 3.07941 -0.07507 3.13398 -0.00578 -0.00721 3.13622 0.01070 -3.13460 -3.13129 0.00660 1.05990 -1.04094 -3.12985 -2.08127 2.10107 0.01216 3.13981 0.00334 -0.00374 -3.14021 3.07853 -0.00333 -0.07564 3.12568 0.00822 -3.13853 -3.12119 0.01525 0.93794 3.04875 -1.14032 -2.21653 -0.10571 1.98840 -3.09004 0.05526 -0.00631 3.13899 -0.91464 -2.97611 1.19488 1.26424 -0.79722 -2.90942 -3.03590 1.18582 -0.92638 -2.49955 0.65477 0.58434 -2.54453 -0.07037 3.06465 3.12567 -0.02249 0.09879 -3.07332 -3.09522 0.01584 -3.13547 0.00748 0.01263 -3.12760 3.11167 -0.02427 0.00007 -3.13587 0.00522 3.14121 -3.13777 -0.00178 -0.01120 3.13600 3.12458 -0.01141 -0.00002 -0.00004 0.00011 -0.00037 0.00001 -0.00012 0.00031 -0.00010 0.00004 0.00037 -0.00006 -0.00010 0.00005 0.00002 -0.00008 0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00015 0.00005 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00000 0.00009 0.00000 -0.00006 0.00007 0.00004 -0.00001 -0.00006 0.00000 0.00000 -0.00012 -0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00005 -0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00002 -0.00005 0.00008 0.00001 -0.00009 -0.00010 -0.00004 0.00014 0.00002 -0.00012 0.00009 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 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0.00008 -0.00026 -0.00011 -0.00037 -0.00001 0.00014 -0.00012 0.00232 0.00259 0.00209 0.00236 0.00012 -0.00004 0.00033 0.00018 -0.00051 0.00018 -0.00072 -0.00003 -0.00032 -0.00011 -0.00017 0.00005 0.00056 0.00045 -0.00011 -0.00023 0.00001 0.00004 -0.00021 -0.00018 0.00012 0.00009 0.00024 0.00021 0.00001 0.00004 0.00028 -0.00108 0.00011 -0.00030 0.00077 -0.00030 0.00019 0.00071 -0.00024 -0.00019 0.00029 0.00000 -0.00026 0.00007 0.00008 -0.00008 -0.00002 -0.00009 -0.00032 0.00010 -0.00004 0.00017 0.00006 0.00001 -0.00006 0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00008 0.00004 -0.00033 0.00010 0.00008 -0.00022 0.00023 0.00012 -0.00004 -0.00022 0.00002 -0.00001 -0.00030 0.00000 0.00033 -0.00034 0.00002 -0.00002 0.00014 -0.00005 0.00002 0.00004 0.00016 -0.00001 -0.00015 -0.00009 0.00030 -0.00021 0.00046 -0.00042 -0.00004 0.00022 -0.00004 -0.00017 0.00012 -0.00006 -0.00006 -0.00014 0.00005 -0.00001 -0.00006 0.00027 -0.00011 -0.00011 -0.00005 0.00022 0.00006 0.00013 -0.00026 -0.00043 0.00036 -0.00019 0.00021 0.00001 0.00009 0.00004 -0.00024 0.00020 -0.00012 0.00000 0.00000 0.00016 0.00030 -0.00032 0.00044 0.00010 -0.00048 -0.00035 -0.00027 0.00062 -0.00015 -0.00047 0.00062 0.00050 -0.00043 -0.00005 -0.00021 -0.00005 0.00026 0.00033 -0.00050 0.00017 -0.00020 0.00007 0.00013 -0.00186 -0.00185 0.00239 0.00218 0.00195 0.00369 0.00379 0.00349 0.00359 -0.00068 -0.00161 -0.00048 -0.00142 0.00149 0.00232 -0.00063 0.00020 -0.00169 -0.00172 0.00056 0.00052 0.00032 0.00023 0.00017 0.00008 -0.00031 -0.00012 -0.00016 0.00004 -0.00161 -0.00147 -0.00136 -0.00177 -0.00163 -0.00152 0.00000 -0.00097 0.00010 -0.00087 0.00027 0.00027 0.00055 0.00055 -0.00035 0.00063 -0.00063 0.00035 -0.00254 -0.00257 -0.00278 -0.00225 -0.00228 -0.00249 0.00004 -0.00016 0.00006 -0.00013 0.00224 0.00229 0.00202 0.00155 0.00161 0.00134 0.00185 0.00191 0.00164 -0.00233 -0.00230 -0.00116 -0.00112 0.00186 0.00155 0.00074 0.00042 -0.00204 -0.00139 -0.00094 -0.00030 -0.00052 -0.00038 -0.00021 -0.00007 0.00061 0.00041 -0.00004 -0.00024 -0.00015 0.00002 -0.00030 -0.00012 0.00027 0.00010 0.00047 0.00030 3.50068 3.54475 2.69039 2.71815 2.69414 2.68255 2.66975 2.63595 2.38528 2.40654 2.68333 2.60674 1.96245 2.73600 2.62983 1.93612 2.70445 2.66399 2.86869 2.68124 2.68337 2.67327 2.86591 2.66881 2.06348 2.06786 2.09278 2.09264 2.08205 2.08737 2.08303 2.08864 2.92385 2.08521 2.84421 2.67948 2.68663 2.64735 2.65434 2.66886 2.06487 2.66721 2.06514 2.06674 1.73825 2.22342 2.06568 1.99407 2.24807 1.95009 2.08253 2.05027 2.12422 2.10870 2.03677 2.13901 2.10740 2.04813 2.14419 2.09080 2.10992 2.05228 2.11951 2.12042 2.07456 2.08820 2.12058 2.08203 2.08056 1.95818 1.95613 1.93028 1.86680 1.87541 1.87264 1.94909 1.93279 1.93093 1.89232 1.86780 1.88855 1.95439 1.94812 1.93692 1.83627 1.92770 1.85563 2.23504 2.05462 1.99352 1.87899 1.91180 1.89961 1.91887 1.89827 1.95463 2.17034 2.11094 2.00066 2.13575 2.11549 2.03187 2.06506 2.04607 2.17204 2.08123 2.04775 2.15384 2.06192 2.08914 2.13212 2.07537 2.08050 2.12730 2.10232 2.08982 2.09103 1.66972 -1.52937 1.16411 -0.88951 -2.95603 -3.13045 0.00936 0.00652 -3.13686 0.00258 -3.13396 -3.13455 0.01210 3.11775 -0.02834 0.05371 -3.09238 0.02101 -3.13350 3.07997 -0.07454 3.13430 -0.00555 -0.00704 3.13630 0.01039 -3.13471 -3.13145 0.00663 1.05830 -1.04241 -3.13121 -2.08304 2.09944 0.01064 3.13981 0.00237 -0.00363 -3.14108 3.07880 -0.00306 -0.07509 3.12624 0.00787 -3.13790 -3.12181 0.01560 0.93540 3.04619 -1.14309 -2.21878 -0.10799 1.98591 -3.09000 0.05510 -0.00624 3.13886 -0.91240 -2.97381 1.19691 1.26580 -0.79561 -2.90808 -3.03405 1.18773 -0.92474 -2.50188 0.65247 0.58319 -2.54565 -0.06851 3.06620 3.12641 -0.02207 0.09676 -3.07471 -3.09617 0.01555 -3.13599 0.00711 0.01242 -3.12767 3.11228 -0.02386 0.00003 -3.13611 0.00507 3.14123 -3.13807 -0.00190 -0.01093 3.13610 3.12505 -0.01111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000055 0.009033 0.002542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.379245e-06 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 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 17 18 18 18 19 19 19 20 22 23 23 23 25 26 27 27 28 28 29 15 20 20 20 22 22 25 26 21 24 13 21 38 21 24 40 13 17 18 16 15 16 19 17 30 31 32 33 34 35 36 37 22 39 24 25 26 27 28 29 41 29 42 43 1.8525 1.8758 1.4235 1.439 1.4256 1.4197 1.4124 1.395 1.2621 1.2731 1.4201 1.3795 1.0383 1.4478 1.3918 1.0245 1.4311 1.4098 1.5181 1.4189 1.4201 1.4146 1.5166 1.4122 1.0919 1.0943 1.1075 1.1074 1.1018 1.1046 1.1023 1.1053 1.5472 1.1034 1.5053 1.4179 1.4217 1.401 1.4045 1.4122 1.0927 1.4115 1.0928 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 15 13 13 21 21 21 24 13 13 17 10 10 12 15 15 16 1 1 14 13 13 14 12 12 15 12 12 12 32 32 33 14 14 14 35 35 36 1 1 1 2 2 3 8 8 10 4 4 4 5 5 20 24 24 25 9 9 11 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 1 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 21 38 38 24 40 40 17 18 18 12 16 16 16 19 19 14 17 17 14 30 30 15 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 22 3 22 22 10 11 11 5 20 39 20 39 39 25 26 26 11 23 23 23 27 27 23 28 28 29 41 41 29 42 42 28 43 43 99.6116 127.3928 118.3356 114.2712 128.8039 111.7329 119.3121 117.4748 121.7077 120.8176 116.6893 122.5569 120.7537 117.3541 122.8359 119.8061 120.8629 117.6111 121.4415 121.4789 118.8659 119.6545 121.4936 119.295 119.2111 112.2031 112.0748 110.5974 106.9631 107.4376 107.3008 111.6811 110.7435 110.6216 108.4186 107.0095 108.2205 112.003 111.5981 110.9881 105.1986 110.4481 106.3148 128.0564 117.7344 114.2084 107.6653 109.5379 108.8398 109.9341 108.746 112.0106 124.3263 120.9423 114.6571 122.3897 121.2243 116.3818 118.3277 117.258 124.4133 119.2169 117.352 123.4092 118.1512 119.7017 122.147 118.8909 119.2326 121.8756 120.4657 119.7335 119.8 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 15 15 15 21 21 38 38 13 13 38 38 24 24 40 40 21 21 40 40 17 17 18 18 13 13 18 18 13 13 13 17 17 17 10 10 12 12 16 16 19 19 15 15 19 19 15 15 15 16 16 16 1 1 14 14 1 1 1 2 2 2 3 3 3 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 41 41 26 26 42 1 1 1 1 1 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 20 20 20 13 13 13 13 21 21 21 21 21 21 21 21 24 24 24 24 13 13 13 13 17 17 17 17 18 18 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 17 2 3 22 12 16 12 16 8 11 8 11 8 10 8 10 9 23 9 23 10 16 10 16 15 31 15 31 32 33 34 32 33 34 14 30 14 30 1 17 1 17 13 30 13 30 35 36 37 35 36 37 12 31 12 31 4 5 39 4 5 39 4 5 39 9 11 9 11 6 27 6 27 7 28 7 28 29 41 29 41 29 42 29 42 28 43 28 43 27 43 27 95.7745 -87.5205 66.5615 -51.0896 -169.4796 -179.5731 0.3193 0.1735 -179.934 0.1866 -179.4702 -179.5687 0.7745 178.5486 -1.7567 3.1132 -177.1921 1.3008 -179.4375 176.4373 -4.3009 179.5635 -0.331 -0.4132 179.6922 0.6132 -179.5991 -179.4098 0.3779 60.7279 -59.6417 -179.3273 -119.2481 120.3823 0.6966 179.8978 0.1911 -0.214 -179.9207 176.3869 -0.1908 -4.3338 179.0886 0.4712 -179.8244 -178.8309 0.8735 53.7399 174.6807 -65.3353 -126.9978 -6.057 113.927 -177.0461 3.166 -0.3613 179.8508 -52.405 -170.5183 68.4617 72.4359 -45.6775 -166.6974 -173.9441 67.9426 -53.0774 -143.2137 37.5153 33.4803 -145.7907 -4.0319 175.5916 179.0878 -1.2887 5.6605 -176.0884 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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 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 0 422.26021919999977 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615421 0.000000 2.623794 2.100814 0.000000 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649.4926 1083.6045 -402.1421 -93.9343 588.5092 -72.5194 -4480.3851 -4479.5544 -463.1647 -109.1599 168.1464 -163.6308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.26021919999977 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.746978 0.000000 2.752495 2.274012 0.000000 3.044450 2.976495 3.646711 0.000000 4.094626 2.732458 2.869757 2.297019 0.000000 10.828230 11.553508 11.124505 13.728591 13.828390 0.000000 10.777217 10.397576 10.721883 13.111166 12.919666 4.855438 0.000000 7.075263 7.936659 7.057615 9.926811 9.877374 4.325311 6.307633 0.000000 8.350727 8.455984 8.688288 10.924358 11.018995 4.096758 2.774186 4.223962 0.000000 6.076721 6.591153 6.391215 8.841099 8.951854 4.972180 5.215042 2.375437 2.682010 0.000000 8.380846 8.853745 8.473399 11.166372 11.135072 2.773927 4.120857 2.321639 2.335846 2.374311 0.000000 4.138138 4.529674 4.918016 6.716493 7.082259 7.289741 6.691910 4.428059 4.248118 2.426991 4.770567 0.000000 4.658511 5.339308 5.123293 7.450915 7.655460 6.295834 6.450237 3.022932 3.922769 1.420088 3.746592 1.431095 0.000000 2.854396 4.317351 3.407474 5.729949 6.025983 8.261229 8.869867 4.275762 6.389702 3.783223 5.859268 2.889460 2.471948 0.000000 1.852474 3.248089 3.070205 4.731492 5.275678 9.015582 9.025509 5.329346 6.567431 4.227975 6.532270 2.462062 2.808537 1.420145 0.000000 4.149452 5.244572 4.474757 7.025199 7.190152 6.870423 7.639103 2.927754 5.161810 2.489693 4.451855 2.477493 1.418899 1.414583 2.421570 0.000000 2.801929 3.394657 3.951905 5.334294 5.888677 8.592265 8.054007 5.386778 5.654278 3.707133 6.080825 1.409767 2.428387 2.470490 1.412182 2.807239 0.000000 5.334662 5.297401 6.113983 7.621485 7.995818 7.218245 5.810751 5.205906 3.585818 2.866903 4.846858 1.518057 2.576078 4.407462 3.853064 3.877295 2.546511 0.000000 3.210182 4.944453 3.422255 5.776811 5.990185 9.081403 10.137115 4.899667 7.696979 5.025711 6.839673 4.405709 3.852876 1.516597 2.579262 2.536509 3.875676 5.923688 0.000000 1.875779 1.423548 1.438955 2.429298 2.430456 11.595536 11.026444 7.706463 8.889658 6.706963 8.962115 4.806924 5.350540 3.706281 2.847908 4.893835 3.569238 5.882399 3.952993 0.000000 7.039455 7.679594 7.157815 9.864417 9.869626 3.967938 5.217145 1.262134 2.981629 1.379530 1.447832 3.748661 2.509805 4.436349 5.204685 3.023062 4.930421 4.228791 5.392430 7.660167 0.000000 2.826892 2.441148 2.390650 1.425618 1.419700 13.094567 12.553137 9.126083 10.434157 8.235911 10.479787 6.322453 6.866649 5.035018 4.256087 6.313960 5.032225 7.361534 4.954956 1.547189 9.155413 0.000000 10.428840 10.628717 10.566065 13.106424 13.072285 2.430141 2.429690 4.763068 2.423527 4.384207 2.462664 6.463511 5.797049 8.127670 8.590832 6.756786 7.866793 5.988549 9.225349 10.959185 3.865617 12.503188 0.000000 8.923709 9.178301 9.120502 11.612035 11.625173 2.938184 2.880172 3.646871 1.273109 2.891127 1.391782 4.975448 4.297479 6.657285 7.086638 5.307634 6.373532 4.613737 7.808539 9.477002 2.561013 11.020693 1.505266 0.000000 11.276208 11.707617 11.475256 14.068862 14.085407 1.412362 3.679086 5.067408 3.658977 5.233356 3.025724 7.461834 6.639928 8.827560 9.436501 7.427100 8.837988 7.132850 9.791040 11.916507 4.438452 13.447679 1.417868 2.585194 0.000000 11.239960 11.151162 11.277241 13.763953 13.645133 3.689949 1.395040 6.001236 2.974163 5.339245 3.702048 7.168282 6.702232 9.104042 9.429668 7.779247 8.572036 6.455028 10.280161 11.637467 5.029299 13.180920 1.421660 2.547073 2.390258 0.000000 12.669915 13.049182 12.841463 15.448135 15.439437 2.402126 4.200342 6.402199 4.852061 6.621122 4.407826 8.816039 8.031806 10.227186 10.830512 8.825007 10.202470 8.397732 11.175470 13.293152 5.827322 14.827347 2.493713 3.885979 1.401035 2.806214 0.000000 12.638982 12.540849 12.660842 15.166154 15.029698 4.201101 2.391483 7.180679 4.344539 6.707055 4.905740 8.564116 8.085305 10.473733 10.826045 9.131214 9.968980 7.817029 11.617847 13.038591 6.298845 14.581230 2.488486 3.856985 2.788999 1.404494 2.451183 0.000000 13.294823 13.424631 13.383819 15.954807 15.873752 3.690563 3.682777 7.345507 5.115802 7.251123 5.182188 9.297761 8.665565 10.975594 11.459177 9.590254 10.705957 8.688066 12.019750 13.805790 6.627776 15.350125 2.869681 4.372948 2.413361 2.425022 1.412236 1.411544 0.000000 5.024903 6.171044 5.113034 7.871614 7.924746 6.389391 7.728418 2.188157 5.346520 2.720903 4.148165 3.456836 2.168283 2.172963 3.418123 1.091914 3.898966 4.742752 2.733490 5.719824 2.714160 7.070815 6.579161 5.228443 7.082737 7.705099 8.459024 8.999318 9.326590 0.000000 2.888372 3.080571 4.249117 4.937422 5.668584 9.419286 8.486591 6.429511 6.208586 4.589500 6.936678 2.166680 3.425559 3.451762 2.167937 3.901325 1.094259 2.745240 4.745752 3.537750 5.883229 4.872319 8.530971 7.069561 9.572150 9.118778 10.905694 10.502145 11.319240 4.993128 0.000000 6.016290 6.294157 7.044782 8.439816 8.976160 6.638291 5.497015 5.185332 3.123367 2.876296 4.557920 2.191269 2.922690 4.939411 4.514610 4.261715 3.286260 1.107486 6.432111 6.787842 4.128110 8.253182 5.490272 4.185615 6.559946 6.001887 7.792522 7.319094 8.114842 5.012891 3.511990 0.000000 6.044801 5.618818 6.378364 8.200596 8.292856 6.989130 5.009336 5.178985 3.126315 2.866069 4.545098 2.189583 2.913611 4.930965 4.512694 4.252067 3.291258 1.107362 6.415719 6.318889 4.119635 7.815768 5.484202 4.181708 6.738925 5.794733 7.958373 7.156328 8.127956 5.000763 3.525068 1.779996 0.000000 5.217692 4.950055 6.157052 7.184484 7.677003 8.261349 6.537323 6.264435 4.524159 3.952489 5.938326 2.166859 3.481556 4.899503 4.044686 4.644287 2.634047 1.101795 6.394007 5.700674 5.322174 7.087382 6.947060 5.629138 8.124451 7.295844 9.349943 8.623233 9.560970 5.603976 2.368648 1.780955 1.779292 0.000000 3.010602 5.231082 3.868742 5.509410 6.080889 9.731917 10.941770 5.694472 8.396681 5.758488 7.612660 4.937259 4.543359 2.181289 2.879272 3.313930 4.228944 6.432233 1.104606 4.098267 6.172919 4.884622 9.975769 8.551972 10.500195 11.061334 11.884908 12.397184 12.767663 3.564479 4.969026 6.868475 7.062405 6.801909 0.000000 4.300979 5.945079 4.311879 6.856619 6.958843 8.544776 10.044659 4.338868 7.650168 4.978769 6.475965 4.893830 4.037813 2.167792 3.478882 2.620246 4.637503 6.386098 1.102294 4.999833 5.057417 5.986271 8.921923 7.581277 9.355103 10.055125 10.712203 11.344126 11.636101 2.353618 5.601381 6.795316 6.802339 6.999808 1.790147 0.000000 3.230344 4.525367 2.640985 5.334156 5.208843 9.823979 10.585727 5.550720 8.286521 5.649312 7.468452 4.901613 4.462797 2.168504 2.936707 3.227008 4.252657 6.390605 1.105268 3.447273 6.038378 4.314423 9.834854 8.421507 10.465419 10.817664 11.842772 12.163374 12.628434 3.440380 5.021253 7.039719 6.780059 6.785059 1.776531 1.788450 0.000000 6.597437 6.884492 6.986566 9.250462 9.390311 4.903240 4.411167 3.231703 1.805486 1.038329 2.429041 2.581586 2.120022 4.590706 4.788505 3.408077 3.983869 2.417869 5.930039 7.187204 2.039321 8.730275 3.882998 2.394713 4.913148 4.666944 6.252044 6.055533 6.727660 3.749347 4.684987 2.255142 2.246294 3.510487 6.624931 5.966932 6.523323 0.000000 3.119089 3.394639 2.617121 2.065404 2.059121 13.307319 13.123261 9.204813 10.930776 8.580259 10.757943 6.843493 7.202917 5.106104 4.578379 6.448800 5.582775 8.017906 4.695364 2.211559 9.380736 1.103426 12.899900 11.417841 13.760930 13.663992 15.150238 15.061455 15.754439 7.081767 5.581473 8.862633 8.495798 7.848681 4.515052 5.660339 3.981742 9.178315 0.000000 9.096262 9.661705 9.102555 11.916612 11.837554 2.168965 4.595780 2.420863 3.240850 3.256786 1.024513 5.682534 4.546651 6.446724 7.264412 5.034319 6.942206 5.853253 7.262516 9.683379 2.060179 11.175372 2.603632 2.093521 2.698880 3.921074 4.003210 4.927754 4.952526 4.529059 7.845978 5.553868 5.557680 6.948748 8.038540 6.756285 7.894638 3.438614 11.379936 0.000000 13.316783 13.847924 13.532631 16.161410 16.190729 2.607387 5.292770 6.837895 5.772869 7.326865 5.064464 9.579289 8.713333 10.800885 11.487459 9.398931 10.941013 9.253841 11.657206 14.010600 6.420486 15.531517 3.466644 4.745902 2.161941 3.898467 1.092702 3.453686 2.197865 8.944301 11.685926 8.616426 8.880403 10.227264 12.331394 11.117437 12.361139 7.054181 15.797682 4.503255 0.000000 13.268659 12.985644 13.227265 15.681540 15.489570 5.293573 2.595017 8.102651 5.004215 7.468554 5.826425 9.167010 8.804971 11.218047 11.484111 9.910356 10.554627 8.301747 12.407949 13.580020 7.173594 15.112971 3.461913 4.706555 3.881369 2.160082 3.452111 1.092814 2.194510 9.842899 11.011698 7.847221 7.569066 9.021732 13.204535 12.187307 12.906907 6.745469 15.648294 5.918183 4.376841 0.000000 14.387241 14.497724 14.463731 17.042004 16.947795 4.571876 4.561833 8.380259 6.183141 8.344292 6.254769 10.382505 9.758960 12.064011 12.552368 10.675643 11.791348 9.741417 13.093999 14.893145 7.701876 16.437391 3.963350 5.466311 3.408212 3.418041 2.173158 2.173251 1.093679 10.391919 12.390818 9.152369 9.170499 10.590693 13.840511 12.689526 13.702305 7.816205 16.844073 5.970125 2.536202 2.532274 0.000000 0.4547233 0.0453085 0.0430580 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= 289 291 294 295 296 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 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= 21321 NPrTT= 110396 LenC2= 15122 LenP2D= 45924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 289 290 296 296 297 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1949.01957388000 -1948.79788072762 0.221693152383 -1949.40714719499 -0.609266467375 -1949.45140480035 -0.044257605357 -1949.54448406756 -0.093079267215 -1949.55407778983 -0.009593722266 -1949.55487446473 -0.000796674899 -1949.55495212862 -0.000077663888 -1949.55496578455 -0.000013655938 -1949.55520491522 -0.000239130666 -1949.55520993376 -0.000005018534 -1949.55520556323 0.000004370522 -1949.55521183915 -0.000006275918 -1949.55521200537 -0.000000166215 -1949.55521200836 -0.000000002994 -1949.55521200860 -0.000000000240 -1949.55521200868 -0.000000000081 -1949.55521200873 -0.000000000051 -1949.55521201 18 1.943590815319e+03 -1.030495182333e+04 3.556365043358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 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. -2.88386961e+00 3.32113363e-01 5.30137037e-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 16 9 9 9 9 9 9 8 8 7 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 0.033227196 0.038565738 -0.028153734 -0.007899306 -0.061047051 -0.035709760 -0.009153426 0.002695055 0.073416422 0.008854753 0.031292242 -0.056584550 0.022486563 -0.053349955 0.024153529 0.022304211 0.042092393 -0.037312317 0.038762184 -0.036295665 0.028991602 0.021156977 0.042979034 0.045365509 0.030169580 -0.039367837 -0.053938474 -0.002102554 -0.003337046 -0.003369493 -0.005597993 -0.007083466 -0.006891032 -0.003149348 0.000348586 0.001739104 -0.013370246 -0.005394697 -0.002507956 -0.008120842 0.001933775 0.002167564 -0.018468411 -0.010181514 0.004347445 0.001367546 0.009636628 0.010858457 0.000341778 -0.002915376 -0.003583915 -0.006012426 -0.006978436 -0.006724169 0.007005795 0.010996269 0.011102719 0.016694286 0.035909014 -0.016505899 -0.020370874 -0.040627934 -0.042996874 -0.012292062 0.019054780 0.029594327 -0.009755981 -0.001237464 0.000868886 -0.011858926 0.042818641 0.053458158 -0.017349350 -0.030614782 0.027414949 -0.029323867 0.026334306 -0.020864314 -0.006954435 0.003624193 -0.003173780 -0.005077815 -0.005267446 0.004284352 -0.010387533 -0.001048215 0.001385226 0.001787299 -0.002790584 -0.004339509 0.000306079 0.000705017 0.000272000 -0.004899334 0.001126375 -0.002026245 -0.003866416 -0.003142983 0.001521695 0.002778553 0.000567768 -0.000035457 0.002506162 0.000034394 -0.001594310 -0.004054454 -0.000546132 0.000217494 0.003001732 -0.001693853 0.001363870 -0.002298994 0.008464153 0.010393244 -0.008703199 -0.003654461 -0.001489711 0.005139112 -0.003073275 -0.004857348 0.001426915 0.002010943 -0.001688502 0.002186203 -0.001543711 0.001321166 -0.000435132 0.000002580 0.000109633 0.073416422 0.021120184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1949.60652673473 -1949.60662730706 -0.000100572332 -1949.60662596223 0.000001344832 -1949.60690155171 -0.000275589480 -1949.60691192914 -0.000010377430 -1949.60690432009 0.000007609047 -1949.60691322218 -0.000008902080 -1949.60691356010 -0.000000337928 -1949.60691356040 -0.000000000301 -1949.60691356060 -0.000000000199 -1949.60691356058 0.000000000022 -1949.60691356 11 1.941564866033e+03 -1.023865214242e+04 3.524626381202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 939524096 MDV= 939305963 LenX= 939305963 LenY= 939199246 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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-0.240789 -0.233716 -0.226118 -0.207292 -0.120155 -0.081010 -0.072231 -0.050995 -0.041946 -0.034435 -0.017024 -0.016191 -0.012082 0.008803 0.029770 0.043883 0.054995 0.068777 0.076850 0.081313 0.087053 0.098025 0.099719 0.102398 0.107703 0.109773 0.110438 0.113879 0.115052 0.123583 0.132468 0.144463 0.149264 0.154823 0.157430 0.167123 0.171570 0.173051 0.176155 0.181972 0.184898 0.199781 0.201031 0.209466 0.222304 0.225180 0.229868 0.239394 0.244788 0.247043 0.249326 0.251709 0.253752 0.259683 0.272238 0.277969 0.281239 0.289802 0.291799 0.296175 0.298940 0.304716 0.307605 0.309330 0.318656 0.321505 0.323662 0.331417 0.336733 0.338905 0.346003 0.347875 0.349905 0.353468 0.358809 0.367328 0.370197 0.372909 0.377742 0.381414 0.387407 0.391304 0.402800 0.406067 0.412512 0.421786 0.426030 0.431397 0.440200 0.451591 0.452762 0.462744 0.475274 0.480703 0.484825 0.496549 0.502100 0.510081 0.519120 0.525223 0.531483 0.548609 0.559458 0.567853 0.578669 0.585433 0.601081 0.605435 0.615955 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F F O O N 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 0.246122 -0.141511 -0.163030 -0.175412 -0.167541 -0.196594 -0.159391 -0.264523 -0.260868 -0.488853 -0.449294 0.279282 0.336505 0.551744 -0.423379 -0.540358 -0.338945 -0.825375 -0.829996 0.037610 0.235502 0.126670 -0.076649 0.205102 0.277623 0.263905 -0.371337 -0.377284 -0.141676 0.308507 0.263723 0.239927 0.243510 0.240909 0.238181 0.236233 0.254522 0.408247 0.231348 0.372878 0.271400 0.271182 0.251386 0.00000 -3.43276005e+00 4.44871459e-01 1.25798781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7252 1.1308 0.3197 8.8040 -129.5630 -178.8544 -176.4628 24.1624 -0.6885 0.6281 32.0637 -17.2276 -14.8361 24.1624 -0.6885 0.6281 -821.1821 102.0096 98.8531 -66.6333 117.1482 127.5944 -53.7806 28.3437 30.5891 23.0918 -21109.7643 -2016.2615 -983.2602 1140.2805 744.7672 -316.0698 -227.7059 567.6717 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AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000180804 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H14F6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.26021919999977 0 1 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10568.inp" -scrdir="/scratch/" chk=000180804-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 000180804 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 32 19 19 19 19 19 19 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 1 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000472 0.000111 0.091802 0.026192 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.025317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2822.8540017512 326 764 326 111 111 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 0 422.26021919999977 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.746978 0.000000 2.752495 2.274012 0.000000 3.044450 2.976496 3.646712 0.000000 4.094625 2.732457 2.869758 2.297019 0.000000 10.828230 11.553508 11.124504 13.728591 13.828390 0.000000 10.777218 10.397576 10.721883 13.111167 12.919666 4.855438 0.000000 7.075263 7.936660 7.057614 9.926812 9.877374 4.325311 6.307634 0.000000 8.350727 8.455984 8.688288 10.924358 11.018995 4.096758 2.774186 4.223963 0.000000 6.076721 6.591154 6.391214 8.841099 8.951854 4.972180 5.215042 2.375437 2.682011 0.000000 8.380846 8.853745 8.473399 11.166373 11.135072 2.773926 4.120857 2.321640 2.335847 2.374311 0.000000 4.138137 4.529674 4.918015 6.716493 7.082258 7.289741 6.691911 4.428059 4.248118 2.426991 4.770567 0.000000 4.658512 5.339309 5.123293 7.450915 7.655460 6.295834 6.450237 3.022933 3.922769 1.420087 3.746592 1.431094 0.000000 2.854396 4.317352 3.407473 5.729949 6.025982 8.261229 8.869867 4.275762 6.389702 3.783222 5.859268 2.889459 2.471948 0.000000 1.852473 3.248089 3.070204 4.731491 5.275678 9.015582 9.025511 5.329346 6.567431 4.227975 6.532271 2.462062 2.808538 1.420145 0.000000 4.149453 5.244572 4.474756 7.025199 7.190152 6.870423 7.639104 2.927754 5.161810 2.489693 4.451855 2.477493 1.418899 1.414583 2.421570 0.000000 2.801929 3.394657 3.951905 5.334294 5.888676 8.592265 8.054008 5.386778 5.654278 3.707133 6.080825 1.409767 2.428387 2.470489 1.412182 2.807239 0.000000 5.334661 5.297401 6.113982 7.621485 7.995818 7.218245 5.810752 5.205906 3.585818 2.866903 4.846858 1.518056 2.576077 4.407461 3.853064 3.877294 2.546510 0.000000 3.210182 4.944453 3.422255 5.776811 5.990185 9.081403 10.137116 4.899667 7.696979 5.025711 6.839674 4.405708 3.852877 1.516597 2.579262 2.536509 3.875676 5.923687 0.000000 1.875778 1.423548 1.438955 2.429298 2.430456 11.595536 11.026445 7.706463 8.889658 6.706963 8.962115 4.806923 5.350540 3.706281 2.847908 4.893835 3.569238 5.882398 3.952993 0.000000 7.039455 7.679595 7.157815 9.864417 9.869626 3.967938 5.217146 1.262134 2.981630 1.379530 1.447832 3.748661 2.509805 4.436349 5.204685 3.023063 4.930421 4.228791 5.392430 7.660167 0.000000 2.826891 2.441148 2.390651 1.425618 1.419700 13.094566 12.553137 9.126083 10.434157 8.235911 10.479787 6.322452 6.866649 5.035018 4.256086 6.313959 5.032225 7.361533 4.954956 1.547189 9.155413 0.000000 10.428840 10.628716 10.566064 13.106424 13.072284 2.430141 2.429690 4.763067 2.423527 4.384207 2.462663 6.463511 5.797048 8.127669 8.590832 6.756786 7.866792 5.988549 9.225349 10.959184 3.865617 12.503187 0.000000 8.923709 9.178302 9.120502 11.612035 11.625173 2.938184 2.880173 3.646871 1.273110 2.891127 1.391782 4.975448 4.297479 6.657285 7.086638 5.307634 6.373533 4.613737 7.808540 9.477003 2.561013 11.020693 1.505265 0.000000 11.276208 11.707618 11.475255 14.068862 14.085407 1.412362 3.679086 5.067408 3.658977 5.233356 3.025724 7.461834 6.639928 8.827560 9.436501 7.427101 8.837988 7.132850 9.791041 11.916508 4.438452 13.447679 1.417868 2.585193 0.000000 11.239960 11.151163 11.277241 13.763953 13.645133 3.689949 1.395040 6.001236 2.974163 5.339245 3.702048 7.168283 6.702232 9.104042 9.429669 7.779247 8.572037 6.455029 10.280161 11.637467 5.029299 13.180920 1.421661 2.547074 2.390258 0.000000 12.669915 13.049182 12.841463 15.448135 15.439436 2.402126 4.200341 6.402199 4.852061 6.621122 4.407825 8.816039 8.031806 10.227185 10.830512 8.825007 10.202470 8.397732 11.175470 13.293151 5.827322 14.827346 2.493713 3.885979 1.401035 2.806214 0.000000 12.638981 12.540849 12.660842 15.166153 15.029697 4.201100 2.391482 7.180679 4.344538 6.707054 4.905739 8.564116 8.085304 10.473732 10.826045 9.131213 9.968980 7.817029 11.617847 13.038591 6.298845 14.581230 2.488486 3.856984 2.788998 1.404494 2.451182 0.000000 13.294823 13.424631 13.383818 15.954807 15.873751 3.690562 3.682777 7.345507 5.115802 7.251123 5.182187 9.297761 8.665564 10.975593 11.459177 9.590254 10.705957 8.688066 12.019750 13.805789 6.627776 15.350124 2.869681 4.372947 2.413360 2.425022 1.412235 1.411544 0.000000 5.024903 6.171044 5.113033 7.871614 7.924746 6.389392 7.728419 2.188157 5.346521 2.720903 4.148166 3.456836 2.168283 2.172962 3.418123 1.091914 3.898966 4.742751 2.733489 5.719824 2.714161 7.070815 6.579161 5.228443 7.082737 7.705100 8.459025 8.999318 9.326590 0.000000 2.888372 3.080572 4.249117 4.937422 5.668584 9.419285 8.486591 6.429511 6.208586 4.589499 6.936678 2.166680 3.425559 3.451762 2.167938 3.901325 1.094258 2.745239 4.745752 3.537750 5.883229 4.872319 8.530970 7.069561 9.572150 9.118778 10.905694 10.502144 11.319240 4.993128 0.000000 6.016290 6.294157 7.044783 8.439817 8.976160 6.638291 5.497016 5.185333 3.123367 2.876296 4.557921 2.191270 2.922690 4.939411 4.514611 4.261715 3.286261 1.107486 6.432111 6.787842 4.128111 8.253182 5.490272 4.185616 6.559946 6.001887 7.792522 7.319093 8.114842 5.012892 3.511989 0.000000 6.044801 5.618818 6.378363 8.200596 8.292856 6.989129 5.009336 5.178985 3.126314 2.866069 4.545098 2.189583 2.913610 4.930964 4.512694 4.252067 3.291258 1.107363 6.415719 6.318889 4.119635 7.815767 5.484201 4.181709 6.738925 5.794733 7.958373 7.156327 8.127956 5.000763 3.525068 1.779996 0.000000 5.217692 4.950055 6.157052 7.184484 7.677003 8.261348 6.537323 6.264434 4.524158 3.952489 5.938326 2.166859 3.481555 4.899502 4.044686 4.644286 2.634047 1.101795 6.394007 5.700674 5.322173 7.087382 6.947059 5.629138 8.124450 7.295844 9.349943 8.623233 9.560970 5.603976 2.368648 1.780954 1.779293 0.000000 3.010602 5.231082 3.868741 5.509410 6.080889 9.731917 10.941771 5.694471 8.396681 5.758488 7.612660 4.937259 4.543359 2.181290 2.879271 3.313930 4.228944 6.432232 1.104606 4.098267 6.172919 4.884622 9.975769 8.551972 10.500195 11.061334 11.884908 12.397183 12.767663 3.564479 4.969026 6.868475 7.062405 6.801908 0.000000 4.300979 5.945079 4.311878 6.856619 6.958843 8.544775 10.044659 4.338868 7.650168 4.978768 6.475965 4.893829 4.037813 2.167792 3.478882 2.620245 4.637502 6.386096 1.102294 4.999833 5.057417 5.986270 8.921922 7.581277 9.355103 10.055125 10.712202 11.344125 11.636100 2.353617 5.601380 6.795316 6.802338 6.999807 1.790146 0.000000 3.230344 4.525367 2.640985 5.334157 5.208843 9.823979 10.585727 5.550720 8.286522 5.649312 7.468453 4.901613 4.462798 2.168505 2.936707 3.227009 4.252657 6.390604 1.105268 3.447273 6.038379 4.314423 9.834853 8.421508 10.465420 10.817664 11.842772 12.163373 12.628434 3.440379 5.021254 7.039720 6.780059 6.785059 1.776531 1.788450 0.000000 6.597437 6.884493 6.986566 9.250462 9.390311 4.903239 4.411168 3.231703 1.805486 1.038329 2.429041 2.581586 2.120021 4.590706 4.788505 3.408077 3.983869 2.417869 5.930040 7.187205 2.039321 8.730275 3.882997 2.394713 4.913148 4.666944 6.252043 6.055533 6.727660 3.749347 4.684987 2.255143 2.246294 3.510487 6.624931 5.966932 6.523324 0.000000 3.119088 3.394639 2.617121 2.065404 2.059121 13.307319 13.123262 9.204813 10.930776 8.580260 10.757943 6.843493 7.202918 5.106105 4.578378 6.448800 5.582775 8.017906 4.695365 2.211559 9.380737 1.103426 12.899900 11.417842 13.760930 13.663992 15.150238 15.061455 15.754439 7.081767 5.581474 8.862634 8.495798 7.848681 4.515052 5.660339 3.981742 9.178315 0.000000 9.096261 9.661705 9.102554 11.916612 11.837553 2.168965 4.595780 2.420863 3.240851 3.256785 1.024513 5.682534 4.546651 6.446724 7.264412 5.034318 6.942205 5.853253 7.262516 9.683379 2.060178 11.175372 2.603632 2.093521 2.698881 3.921075 4.003210 4.927754 4.952527 4.529059 7.845978 5.553868 5.557679 6.948747 8.038540 6.756284 7.894638 3.438613 11.379936 0.000000 13.316784 13.847924 13.532631 16.161411 16.190729 2.607388 5.292770 6.837895 5.772869 7.326865 5.064464 9.579290 8.713333 10.800885 11.487460 9.398931 10.941013 9.253841 11.657207 14.010601 6.420486 15.531517 3.466644 4.745902 2.161941 3.898467 1.092703 3.453686 2.197864 8.944302 11.685926 8.616426 8.880403 10.227264 12.331395 11.117438 12.361140 7.054180 15.797682 4.503256 0.000000 13.268659 12.985644 13.227265 15.681540 15.489570 5.293572 2.595017 8.102652 5.004215 7.468555 5.826424 9.167011 8.804971 11.218047 11.484111 9.910356 10.554628 8.301747 12.407949 13.580020 7.173594 15.112971 3.461914 4.706555 3.881369 2.160082 3.452111 1.092814 2.194510 9.842899 11.011698 7.847221 7.569066 9.021732 13.204535 12.187306 12.906907 6.745469 15.648295 5.918184 4.376841 0.000000 14.387241 14.497724 14.463730 17.042004 16.947794 4.571875 4.561833 8.380258 6.183141 8.344291 6.254768 10.382504 9.758959 12.064010 12.552368 10.675643 11.791348 9.741417 13.093999 14.893145 7.701876 16.437390 3.963350 5.466311 3.408211 3.418041 2.173157 2.173251 1.093678 10.391919 12.390817 9.152369 9.170498 10.590693 13.840510 12.689525 13.702305 7.816204 16.844073 5.970125 2.536201 2.532273 0.000000 C18H14F6N2O2S 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 0 422.26021919999977 AuxInfo=1/0/N:18,19,29,27,28,16,17,12,14,25,26,13,15,23,24,22,21,20,6,7,4,5,2,3,10,11,9,8,1/E:(4,5)(10,11)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1/rA:43SFFFFFFO1O1NNC3C3C3C3C3C3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10s12;;s1s14;s13s14;s12s15;s12;s14;s1s2s3;s8s10s11;s4s5s20;;s9s11s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s18;s18;s19;s19;s19;s10;s22;s11;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4547233 0.0453085 0.0430580 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= 21321 NPrTT= 110396 LenC2= 15122 LenP2D= 45924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 291 291 293 296 296 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1949.06068865476 -1948.62920364734 0.431485007421 -1949.44083821820 -0.811634570855 -1949.50354318445 -0.062704966251 -1949.59338603796 -0.089842853507 -1949.60569869454 -0.012312656586 -1949.60667344670 -0.000974752161 -1949.60677743749 -0.000103990787 -1949.60682286808 -0.000045430589 -1949.60682786099 -0.000004992909 -1949.60691885682 -0.000090995833 -1949.60693068509 -0.000011828264 -1949.60692461173 0.000006073360 -1949.60693148256 -0.000006870830 -1949.60693174498 -0.000000262420 -1949.60693174766 -0.000000002679 -1949.60693174789 -0.000000000236 -1949.60693174783 0.000000000058 -1949.60693174792 -0.000000000087 -1949.60693175 19 1.941564752749e+03 -1.023865210156e+04 3.524626415316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 939524096 MDV= 939305431 LenX= 939305431 LenY= 939198714 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= 939523336 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= 590000000 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= 2.39D-14 1.00D-09 XBig12= 7.81D+02 1.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 2.27D+02 2.73D+00. 129 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.17D+00 8.78D-02. 129 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 8.39D-04 3.37D-03. 114 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 2.87D-07 3.63D-05. 29 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 3.14D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 6.67D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 662 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.473 7.548 229.441 -10.058 10.825 137.194 629.093 -9.440 511.855 -28.976 39.593 254.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6018.700S 2017-09-20T10:26:53.000+02:00 -88.11639 -24.32142 -24.30696 -24.29989 -24.29965 -24.29817 -24.29739 -18.78619 -18.76114 -14.07329 -14.05176 -10.10584 -10.09266 -10.05971 -10.05795 -10.04203 -10.03918 -9.98083 -9.96543 -9.96540 -9.95855 -9.95616 -9.94446 -9.93112 -9.92849 -9.91809 -9.90705 -9.90217 -9.89284 -7.71777 -5.74161 -5.73605 -5.72631 -1.16289 -1.15074 -1.14487 -1.14043 -1.10392 -1.10018 -1.00696 -0.98179 -0.88725 -0.87291 -0.83973 -0.79822 -0.75790 -0.75004 -0.72828 -0.72752 -0.70715 -0.67322 -0.66017 -0.64543 -0.61268 -0.60559 -0.59822 -0.59391 -0.57787 -0.55106 -0.54186 -0.53047 -0.52024 -0.51679 -0.51123 -0.50460 -0.49764 -0.49049 -0.47580 -0.47082 -0.46935 -0.46046 -0.45613 -0.44669 -0.43202 -0.42982 -0.41949 -0.41107 -0.40612 -0.40357 -0.39464 -0.38951 -0.38912 -0.38615 -0.37992 -0.37514 -0.37396 -0.36641 -0.36473 -0.36293 -0.35994 -0.35927 -0.35703 -0.35036 -0.34969 -0.34796 -0.34723 -0.33751 -0.33603 -0.32558 -0.31667 -0.31070 -0.30628 -0.28288 -0.27938 -0.26546 -0.26349 -0.25674 -0.24079 -0.23374 -0.22611 -0.20729 -0.12015 -0.08101 -0.07223 -0.05099 -0.04195 -0.03443 -0.01702 -0.01619 -0.01209 0.00881 0.02978 0.04388 0.05500 0.06879 0.07685 0.08132 0.08706 0.09802 0.09972 0.10240 0.10771 0.10977 0.11044 0.11388 0.11506 0.12359 0.13248 0.14447 0.14929 0.15482 0.15744 0.16715 0.17157 0.17305 0.17617 0.18197 0.18490 0.19981 0.20104 0.20953 0.22231 0.22517 0.22986 0.23936 0.24479 0.24709 0.24934 0.25171 0.25375 0.25972 0.27224 0.27799 0.28125 0.28981 0.29182 0.29618 0.29894 0.30471 0.30762 0.30933 0.31865 0.32149 0.32369 0.33143 0.33673 0.33891 0.34602 0.34786 0.34988 0.35347 0.35881 0.36732 0.37019 0.37290 0.37773 0.38143 0.38741 0.39130 0.40279 0.40609 0.41252 0.42180 0.42606 0.43141 0.44020 0.45162 0.45278 0.46275 0.47529 0.48071 0.48483 0.49655 0.50211 0.51007 0.51912 0.52523 0.53144 0.54861 0.55945 0.56784 0.57866 0.58544 0.60109 0.60542 0.61594 0.62224 0.63666 0.64811 0.66861 0.67651 0.68857 0.69771 0.72090 0.73552 0.74629 0.75367 0.76394 0.77196 0.79330 0.80257 0.81185 0.81643 0.83335 0.84759 0.84893 0.85654 0.86183 0.86986 0.87871 0.88511 0.88930 0.90292 0.90526 0.91501 0.92197 0.92924 0.93992 0.94200 0.94624 0.96298 0.98579 0.98862 0.99895 1.01858 1.01952 1.03089 1.04530 1.04998 1.05905 1.06742 1.07138 1.07765 1.08271 1.08732 1.09261 1.10303 1.11043 1.12030 1.13431 1.13836 1.14725 1.16509 1.18320 1.19312 1.20723 1.22345 1.26205 1.30957 1.33818 1.34632 1.37686 1.41080 1.42624 1.47027 1.69115 1.71270 1.73192 1.82433 1.86192 1.93638 1.95772 2.02398 5.13196 5.17336 5.22657 7.45021 22.20205 22.26040 22.31079 22.39065 22.43881 22.46947 22.49389 22.50935 22.54945 22.58928 22.61104 22.61475 22.62776 22.64416 22.67963 22.71342 22.72023 22.80295 31.44011 31.51041 41.52158 41.53693 52.87039 52.91545 52.93530 52.96724 52.97015 52.98999 191.70437 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 S F F F F F F O O N 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 0.246140 -0.141560 -0.163053 -0.175405 -0.167529 -0.196611 -0.159383 -0.264517 -0.260982 -0.488883 -0.449465 0.279375 0.336369 0.552014 -0.423754 -0.540296 -0.338796 -0.825381 -0.830090 0.037695 0.235532 0.126651 -0.076719 0.205361 0.277726 0.263943 -0.371389 -0.377297 -0.141671 0.308486 0.263697 0.239927 0.243503 0.240911 0.238211 0.236227 0.254560 0.408212 0.231363 0.372877 0.271422 0.271183 0.251399 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 29 S F F F F F F O O N N C C C C C C C C C C C C C C C C C C 0.246140 -0.141560 -0.163053 -0.175405 -0.167529 -0.196611 -0.159383 -0.264517 -0.260982 -0.080671 -0.076588 0.279375 0.336369 0.552014 -0.423754 -0.231811 -0.075099 -0.101040 -0.101092 0.037695 0.235532 0.358014 -0.076719 0.205361 0.277726 0.263943 -0.099968 -0.106114 0.109727 0.00000 -3.42268924e+00 5.02802990e-01 -1.72497911e-01 4.23473452e+02 7.54797033e+00 2.29440690e+02 -1.00575376e+01 1.08245463e+01 1.37193759e+02 -4.3835 -0.0013 -0.0010 0.0016 1.6370 3.8977 13.8178 14.1772 21.5443 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 13.7845 14.1477 21.5219 28.5081 34.3448 46.7856 50.2739 55.5880 79.5580 94.0342 115.5038 119.3981 132.5103 136.8593 154.5795 158.0659 176.9198 202.9628 204.8284 228.7001 229.2335 230.6570 263.1186 267.5436 271.5806 282.8123 306.6460 317.6733 325.8390 362.3115 378.6547 389.0144 395.1395 422.9298 435.2067 460.8020 462.7428 475.9918 486.7020 495.1800 504.0920 527.4064 560.7977 564.5277 575.8666 598.9326 628.9638 659.2374 670.8299 681.3234 716.5107 733.0051 735.1221 737.1559 745.8767 759.6598 804.9648 819.3649 879.9527 884.3994 884.9697 888.2244 895.2953 924.9667 932.4515 946.9007 959.2972 971.1468 978.9030 995.0424 998.8191 1019.8596 1021.9047 1041.1526 1053.2288 1053.6333 1104.3255 1139.2250 1158.0578 1168.2561 1187.5476 1206.8849 1211.5673 1234.0540 1256.3676 1274.4061 1290.8514 1297.7812 1318.8231 1367.9849 1376.2251 1392.1511 1400.5613 1406.5116 1437.0013 1438.5377 1456.7692 1465.6964 1467.5209 1478.3959 1478.6740 1490.2589 1539.3829 1559.1635 1580.9925 1603.5501 1621.6941 1629.2509 1674.3348 2970.8558 2989.1203 3042.6512 3071.1375 3088.2198 3095.2384 3097.6047 3154.3533 3164.4117 3179.9947 3184.3997 3194.5219 3243.4516 3524.1242 8.1629 10.3481 12.4291 5.9469 9.5705 7.6713 7.8919 10.0274 6.9254 8.0250 6.1681 1.8724 4.3472 2.1940 6.5809 4.0540 1.8215 5.2814 2.2308 5.2036 9.7096 6.6944 13.0054 5.0133 4.1453 5.9708 7.2233 8.3668 10.6065 7.5993 11.4853 13.0082 11.3465 9.9780 7.5525 3.2752 4.5734 5.2974 7.0035 6.3146 5.6093 5.4295 8.3868 10.6323 5.3073 5.4743 4.8116 1.9617 4.1375 5.6395 6.0840 3.6258 4.9791 5.2945 2.8509 2.2400 2.4128 5.4071 6.9844 1.3988 1.2203 4.7522 1.4370 1.3605 7.3451 10.3349 6.0877 1.3244 1.9955 8.9484 7.4500 2.7513 1.4325 1.5395 2.0284 1.7262 2.6536 5.2678 4.4727 1.1444 2.7048 2.0919 2.1503 4.2811 2.6301 1.5034 3.0848 1.1369 1.4022 5.1677 10.8166 2.9591 1.2348 1.5549 2.4730 2.7758 2.4349 1.1906 1.1055 1.2396 1.1991 1.9852 2.8152 6.5350 5.2026 4.4803 7.9150 3.4919 4.1934 1.0393 1.0368 1.0975 1.0972 1.0879 1.0968 1.0998 1.0923 1.0884 1.0924 1.0932 1.0998 1.0817 1.0778 0.0009 0.0012 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