Gaussian 09 GINC-KIMIK2160 CBGUSER 000122834 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1919999999999 0 1 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19947.inp" -scrdir="/scratch/" chk=000122834.chk nprocshared=12 mem=21GB #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 000122834 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 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 43 3 5 6 7 4 20 21 8 22 23 24 25 26 9 27 11 28 10 29 12 30 13 14 31 32 15 16 33 34 35 36 37 38 17 39 18 40 19 41 19 42 1.3608 0.9728 1.563 1.5466 1.5295 1.5315 1.5376 1.0993 1.0998 1.5045 1.0955 1.0946 1.0971 1.0948 1.0975 1.3438 1.0885 1.3393 1.0907 1.3464 1.0891 1.4726 1.0857 1.5025 1.5052 1.0852 1.0827 1.3857 1.386 1.095 1.0947 1.0947 1.0955 1.0957 1.0919 1.3948 1.0852 1.3948 1.0868 1.3949 1.0869 1.3951 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 3 3 3 5 5 6 2 2 2 4 4 20 3 3 3 8 8 22 2 2 2 24 24 25 2 2 9 2 2 11 4 4 10 6 6 12 8 8 13 7 7 31 9 9 15 10 10 10 33 33 34 10 10 10 36 36 37 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 43 5 6 7 6 7 7 4 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 9 27 27 11 28 28 10 29 29 12 30 30 13 14 14 31 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 108.9056 109.0826 108.2806 112.6044 113.7366 105.8147 107.3936 115.5903 109.3402 108.9137 108.7743 107.7511 106.0435 110.9146 110.5537 111.5825 106.9403 110.9267 105.699 110.9853 112.6169 111.6317 107.3223 107.1118 106.8782 127.3173 112.8701 119.8061 128.281 115.479 116.2397 127.5337 114.7966 117.6677 124.4765 120.3016 115.219 124.9701 120.5128 114.5133 119.9361 122.8532 117.2107 119.3934 119.3063 121.3003 111.603 110.4417 110.386 107.8074 107.797 108.699 109.8205 109.7735 114.847 108.0574 107.4102 106.6832 119.3545 123.4023 117.221 119.3521 121.5265 119.1213 120.0045 119.3193 120.6751 119.9956 119.6774 120.327 119.9861 120.0209 119.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 2 2 27 27 2 2 28 28 4 4 29 29 6 6 30 30 8 8 8 14 14 14 8 8 8 13 13 13 9 9 16 16 9 9 15 15 12 12 39 39 12 12 40 40 15 15 41 41 16 16 42 42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 17 18 4 20 21 4 20 21 4 20 21 24 25 26 24 25 26 24 25 26 9 27 9 27 9 27 11 28 11 28 11 28 8 22 23 8 22 23 8 22 23 10 29 10 29 10 29 12 30 12 30 31 32 31 32 13 14 13 14 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 17 -0.0202 179.978 60.6006 -176.2874 -60.8278 -63.6531 59.459 174.9186 177.7557 -59.1323 56.3273 56.2489 -64.1 175.6636 177.2266 56.8777 -63.3587 -65.1305 174.5206 54.2842 118.1565 -62.7824 -3.2689 175.7922 -119.995 59.0661 -0.8839 179.3426 118.1939 -61.5796 -119.9933 60.2332 -177.1249 -58.6729 58.6554 59.465 177.917 -64.7546 -55.0738 63.3783 -179.2934 -86.1451 93.3263 153.2379 -27.2908 38.447 -142.0816 179.9005 0.5424 0.8975 -178.4605 -179.8803 0.2107 -0.1082 179.9828 179.9945 0.7424 0.5364 -178.7157 19.9959 -160.0223 -160.6167 19.3651 0.7074 -119.2015 120.5658 179.9993 60.0904 -60.1423 -117.1438 124.1898 4.0139 63.5297 -55.1366 -175.3126 179.9849 1.7462 0.0035 -178.2352 -179.9865 0.1145 -0.0051 -179.9041 -0.009 -179.6305 178.3376 -1.2839 0.0121 -179.9789 179.9136 -0.0774 -179.9857 0.0161 -0.3694 179.6324 179.9841 -0.0177 -0.0249 179.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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= 13203 NPrTT= 66174 LenC2= 11477 LenP2D= 36126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.06D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00200 0.00226 0.00282 0.00343 0.00461 0.00579 0.00651 0.00807 0.01333 0.01425 0.01481 0.01583 0.01919 0.02003 0.02060 0.02155 0.02157 0.02159 0.02168 0.02185 0.02204 0.02217 0.02252 0.02834 0.02875 0.02897 0.02926 0.03429 0.04182 0.04708 0.05126 0.05367 0.05422 0.05505 0.05614 0.06901 0.07064 0.07246 0.07307 0.07346 0.08626 0.09236 0.12430 0.12771 0.15032 0.15544 0.15714 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16009 0.16051 0.16065 0.16096 0.16134 0.16185 0.16302 0.16574 0.17047 0.20880 0.22015 0.22147 0.22180 0.22398 0.22601 0.22949 0.23653 0.24380 0.24756 0.25167 0.25408 0.27042 0.27751 0.28184 0.28942 0.29795 0.31825 0.32192 0.32291 0.33107 0.33743 0.33771 0.33968 0.34027 0.34148 0.34199 0.34214 0.34271 0.34284 0.34342 0.34386 0.34560 0.34689 0.34747 0.34969 0.35084 0.35191 0.35197 0.35282 0.35367 0.35393 0.35764 0.36083 0.37542 0.42430 0.43122 0.46125 0.46763 0.48450 0.49672 0.51850 0.52827 0.56190 0.57231 0.58740 RFO step: Lambda=-9.61853905D-09. 1 2 3 0.00188990 0.00000183 0.00000000 0.00000096 0.00000001 0.00000001 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 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 D95 D96 D97 D98 D99 2.65804 1.86959 2.95179 2.93488 2.89587 2.90729 2.93525 2.09466 2.09573 2.86454 2.09561 2.08774 2.08749 2.08717 2.08960 2.57774 2.08111 2.56483 2.08224 2.57965 2.08350 2.79131 2.07657 2.87556 2.87102 2.07147 2.06990 2.69073 2.69384 2.08631 2.09513 2.09493 2.09470 2.09473 2.08226 2.66025 2.06969 2.65876 2.07311 2.67947 2.07550 2.66982 2.06708 1.93437 1.93575 1.90012 1.94113 1.96893 1.87531 1.84083 2.00444 1.90152 1.89709 1.88639 1.90816 1.86100 1.94984 1.90421 1.90620 1.89849 1.94514 1.85727 1.91735 1.95089 1.94094 1.89025 1.87940 1.88276 2.21785 1.97641 2.08871 2.23318 1.97906 2.07084 2.23617 2.00116 2.04569 2.21860 2.06468 1.99987 2.10849 2.17653 1.99815 2.10828 2.14253 2.03235 2.15741 2.07690 2.04887 1.95194 1.93830 1.93844 1.88656 1.88605 1.85897 1.93029 1.92877 1.97536 1.85851 1.88240 1.88393 2.11820 2.09336 2.07162 2.12889 2.07721 2.07708 2.09153 2.09387 2.09778 2.08294 2.12228 2.07796 2.14457 2.04269 2.09593 0.00289 -3.14062 1.06840 -3.09642 -1.07494 -1.10791 1.01045 3.03193 -3.12886 -1.01050 1.01098 0.95672 -1.14210 3.03562 3.09354 0.99471 -1.11075 -1.16821 3.01615 0.91068 2.23533 -0.92915 0.07865 -3.08583 -1.96330 1.15541 0.06204 -3.09551 2.18361 -0.97393 -1.99514 1.13050 3.10240 -1.08108 0.94244 0.97580 3.07551 -1.18416 -1.04340 1.05630 3.07982 -1.98722 1.13418 2.19292 -0.96887 0.15062 -3.01116 3.12658 -0.02519 0.00920 3.14061 3.13549 -0.01201 0.01058 -3.13692 3.13012 -0.01481 0.00916 -3.13576 -0.04675 3.09379 3.10470 -0.03794 0.00319 -2.10601 2.11183 -3.13540 1.03859 -1.02675 -2.07767 2.15194 0.03670 1.06078 -0.99279 -3.10803 3.13702 -0.00922 -0.00354 3.13341 -3.13700 0.00199 0.00361 -3.14059 0.00104 3.13971 -3.13596 0.00270 -0.00115 3.14068 -3.14013 0.00169 3.14117 0.00155 0.00251 -3.13711 -3.14123 -0.00150 0.00014 3.13987 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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0.00004 -0.00001 -0.00009 -0.00010 -0.00008 -0.00014 -0.00012 0.00002 0.00004 0.00005 0.00009 0.00011 0.00012 -0.00054 -0.00052 -0.00052 -0.00061 -0.00059 -0.00060 -0.00005 -0.00001 -0.00007 -0.00003 0.00005 0.00001 0.00007 0.00003 0.00003 0.00005 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00006 -0.00001 -0.00006 0.00001 0.00002 -0.00003 0.00003 -0.00003 -0.00008 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00012 0.00004 -0.00006 0.00002 0.00007 -0.00005 -0.00007 -0.00001 0.00011 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00005 -0.00010 0.00003 0.00004 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00005 0.00000 -0.00010 0.00008 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00004 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00075 -0.00066 -0.00034 -0.00029 -0.00033 -0.00022 -0.00016 -0.00021 -0.00026 -0.00020 -0.00024 0.00014 0.00015 0.00017 -0.00002 -0.00001 0.00001 0.00004 0.00006 0.00008 -0.00022 -0.00016 -0.00016 -0.00010 -0.00020 -0.00014 -0.00012 -0.00005 -0.00002 0.00005 -0.00004 0.00003 -0.00077 -0.00071 -0.00068 -0.00073 -0.00067 -0.00064 -0.00080 -0.00074 -0.00071 -0.00183 -0.00166 -0.00185 -0.00168 -0.00186 -0.00169 0.00011 0.00012 0.00005 0.00006 0.00009 0.00007 0.00002 0.00000 0.00006 0.00014 -0.00011 -0.00003 -0.00005 -0.00011 -0.00006 -0.00011 0.00035 0.00037 0.00039 0.00028 0.00030 0.00032 -0.00075 -0.00072 -0.00072 -0.00068 -0.00064 -0.00065 -0.00012 -0.00013 -0.00006 -0.00008 0.00009 0.00008 0.00004 0.00002 0.00003 0.00002 0.00005 0.00003 0.00001 0.00002 0.00002 0.00004 0.00011 0.00002 0.00013 0.00003 -0.00013 -0.00004 -0.00014 -0.00005 2.65798 1.86960 2.95181 2.93485 2.89589 2.90727 2.93517 2.09468 2.09574 2.86455 2.09563 2.08774 2.08750 2.08719 2.08960 2.57773 2.08111 2.56483 2.08225 2.57965 2.08350 2.79135 2.07657 2.87557 2.87103 2.07147 2.06990 2.69076 2.69381 2.08632 2.09515 2.09494 2.09470 2.09474 2.08227 2.66023 2.06970 2.65878 2.07312 2.67949 2.07551 2.66983 2.06709 1.93442 1.93580 1.90000 1.94117 1.96887 1.87533 1.84090 2.00439 1.90145 1.89709 1.88650 1.90818 1.86100 1.94988 1.90418 1.90621 1.89853 1.94504 1.85731 1.91738 1.95089 1.94093 1.89022 1.87942 1.88275 2.21787 1.97639 2.08870 2.23322 1.97905 2.07082 2.23612 2.00121 2.04569 2.21850 2.06476 1.99988 2.10849 2.17660 1.99809 2.10827 2.14252 2.03238 2.15740 2.07695 2.04884 1.95198 1.93827 1.93847 1.88654 1.88604 1.85896 1.93029 1.92872 1.97539 1.85850 1.88240 1.88393 2.11822 2.09334 2.07161 2.12891 2.07724 2.07703 2.09155 2.09386 2.09777 2.08296 2.12224 2.07798 2.14460 2.04269 2.09589 0.00214 -3.14128 1.06805 -3.09671 -1.07527 -1.10813 1.01029 3.03173 -3.12912 -1.01070 1.01074 0.95686 -1.14195 3.03579 3.09352 0.99470 -1.11074 -1.16816 3.01621 0.91076 2.23511 -0.92932 0.07850 -3.08593 -1.96349 1.15527 0.06191 -3.09556 2.18359 -0.97389 -1.99518 1.13053 3.10163 -1.08179 0.94176 0.97507 3.07483 -1.18480 -1.04420 1.05556 3.07911 -1.98905 1.13252 2.19107 -0.97055 0.14877 -3.01285 3.12670 -0.02507 0.00925 3.14067 3.13558 -0.01194 0.01060 -3.13692 3.13018 -0.01467 0.00905 -3.13579 -0.04681 3.09368 3.10464 -0.03806 0.00354 -2.10564 2.11222 -3.13511 1.03889 -1.02643 -2.07842 2.15122 0.03598 1.06010 -0.99344 -3.10868 3.13690 -0.00934 -0.00360 3.13334 -3.13691 0.00206 0.00365 -3.14057 0.00108 3.13973 -3.13592 0.00273 -0.00114 3.14070 -3.14011 0.00173 3.14128 0.00157 0.00264 -3.13707 -3.14136 -0.00154 0.00000 3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.009476 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.481244e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 43 3 5 6 7 4 20 21 8 22 23 24 25 26 9 27 11 28 10 29 12 30 13 14 31 32 15 16 33 34 35 36 37 38 17 39 18 40 19 41 19 42 1.4066 0.9893 1.562 1.5531 1.5324 1.5385 1.5533 1.1084 1.109 1.5158 1.1089 1.1048 1.1047 1.1045 1.1058 1.3641 1.1013 1.3572 1.1019 1.3651 1.1025 1.4771 1.0989 1.5217 1.5193 1.0962 1.0953 1.4239 1.4255 1.104 1.1087 1.1086 1.1085 1.1085 1.1019 1.4077 1.0952 1.407 1.097 1.4179 1.0983 1.4128 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 3 3 3 5 5 6 2 2 2 4 4 20 3 3 3 8 8 22 2 2 2 24 24 25 2 2 9 2 2 11 4 4 10 6 6 12 8 8 13 7 7 31 9 9 15 10 10 10 33 33 34 10 10 10 36 36 37 12 12 17 12 12 18 15 15 19 16 16 19 1 1 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 43 5 6 7 6 7 7 4 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 9 27 27 11 28 28 10 29 29 12 30 30 13 14 14 31 32 32 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 110.8314 110.9106 108.8688 111.2185 112.8115 107.4473 105.4716 114.8457 108.9491 108.6955 108.0822 109.3297 106.6277 111.7178 109.1031 109.217 108.7753 111.4485 106.414 109.856 111.778 111.2079 108.3031 107.6817 107.8741 127.0732 113.2397 119.6744 127.9521 113.3916 118.6503 128.1231 114.6581 117.2094 127.1164 118.2974 114.5839 120.8078 124.7061 114.4858 120.7957 122.7581 116.4453 123.6107 118.9978 117.3915 111.8382 111.0564 111.0643 108.0917 108.0625 106.5113 110.5972 110.5102 113.1796 106.4848 107.8534 107.941 121.364 119.9404 118.695 121.9765 119.0153 119.0081 119.8359 119.9698 120.1941 119.3439 121.5978 119.0582 122.8749 117.0373 120.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 5 5 7 7 3 3 5 5 6 6 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 2 2 27 27 2 2 28 28 4 4 29 29 6 6 30 30 8 8 8 14 14 14 8 8 8 13 13 13 9 9 16 16 9 9 15 15 12 12 39 39 12 12 40 40 15 15 41 41 16 16 42 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 19 19 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 17 18 4 20 21 4 20 21 4 20 21 24 25 26 24 25 26 24 25 26 9 27 9 27 9 27 11 28 11 28 11 28 8 22 23 8 22 23 8 22 23 10 29 10 29 10 29 12 30 12 30 31 32 31 32 13 14 13 14 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 0.1656 -179.9444 61.2147 -177.412 -61.5897 -63.4788 57.8945 173.7169 -179.2706 -57.8972 57.9251 54.8163 -65.4378 173.928 177.2469 56.9928 -63.6414 -66.9334 172.8126 52.1784 128.0748 -53.2365 4.5065 -176.8048 -112.4887 66.2 3.5544 -177.3596 125.1117 -55.8023 -114.313 64.7729 177.7544 -61.9414 53.9976 55.9093 176.2135 -67.8474 -59.7825 60.5217 176.4607 -113.8593 64.9837 125.6448 -55.5122 8.63 -172.527 179.1401 -1.4433 0.5269 179.9435 179.6505 -0.688 0.6064 -179.732 179.3425 -0.8483 0.5248 -179.6659 -2.6787 177.2611 177.8861 -2.1741 0.1827 -120.6657 120.9992 -179.645 59.5066 -58.8285 -119.0416 123.2972 2.1028 60.7784 -56.8829 -178.0772 179.738 -0.528 -0.2028 179.5313 -179.7368 0.1137 0.2068 -179.9427 0.0597 179.8921 -179.6776 0.1548 -0.0657 179.9475 -179.9162 0.097 179.9758 0.089 0.1438 -179.743 -179.9792 -0.0859 0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.982015 0.000000 8.664573 1.562987 0.000000 8.511090 2.623576 1.537582 0.000000 8.587680 1.546562 2.532851 3.088239 0.000000 6.461912 1.529476 2.506376 3.093827 2.575942 0.000000 8.629663 1.531475 2.574575 3.970994 2.455247 2.466806 0.000000 9.562039 3.934506 2.505811 1.504458 4.432207 4.466177 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3.541634 4.829138 2.737696 2.760022 1.101875 6.071153 3.467526 7.077543 2.119043 4.627684 8.351859 7.324573 5.188612 5.630585 6.493152 6.856150 7.227368 3.811396 3.785701 5.031208 4.985435 3.137525 3.741308 2.457518 3.210031 0.000000 10.856081 4.362958 2.892914 2.215383 4.773060 5.155059 5.346354 1.102540 6.079140 2.110792 5.414807 7.157870 2.668627 3.528000 7.514500 8.174578 8.742388 9.321311 9.574800 3.182748 2.691855 2.521257 3.125383 4.573598 4.611847 5.877098 5.270310 6.353867 0.000000 6.231021 2.820499 4.007469 4.117362 2.586319 2.118823 3.783297 5.612012 1.098876 6.405839 5.104002 2.177129 7.909052 6.199925 3.490659 2.637301 4.645946 4.043384 4.864879 4.595602 4.791989 3.998446 3.642140 3.674962 2.365445 2.368338 3.099885 3.620738 6.276874 0.000000 10.300195 3.584544 4.060671 5.611057 4.482113 4.375706 2.137088 6.388574 5.482334 7.303747 1.096174 6.550852 8.274373 7.773676 6.726207 7.753073 8.001220 8.889550 8.998060 3.877516 3.903887 6.059465 6.022090 4.430786 5.517244 4.589981 4.311606 2.446926 6.437874 5.854714 0.000000 10.218534 2.910807 2.658801 4.164006 4.039470 3.879972 2.156559 4.683232 5.193571 5.562823 1.095346 6.337931 6.444963 6.180646 6.479642 7.632002 7.816510 8.803732 8.883216 2.321222 2.409847 4.754886 4.717878 3.929842 4.884574 4.585260 3.723537 3.115544 4.689487 5.639909 1.863014 0.000000 11.967413 6.443174 4.910562 4.149002 7.030057 6.984319 7.353149 2.635653 7.899405 2.187293 7.224802 8.745339 1.104030 3.515657 8.840345 9.777798 9.902778 10.755111 10.810666 4.806260 4.811956 4.605338 4.708880 6.885567 6.810136 8.127834 6.843806 8.407976 2.316293 8.243063 8.184245 6.331109 0.000000 11.296017 6.756547 5.284428 4.620401 7.643885 6.972062 7.601972 3.246950 7.894432 2.181057 7.423433 8.499958 1.108696 2.833972 8.311018 9.601925 9.227899 10.415188 10.242153 4.844744 5.463724 5.373274 4.855574 7.706721 7.466742 8.687885 6.573072 8.648361 3.444313 8.447942 8.345802 6.524025 1.791175 0.000000 11.370814 7.129126 5.717341 4.627221 7.720234 7.333080 8.230689 3.248823 8.039553 2.181076 8.290923 8.636681 1.108590 2.828913 8.642263 9.546069 9.520244 10.354826 10.340955 5.588561 5.918554 5.089806 4.808361 7.785997 7.305856 8.783386 7.146279 9.225299 3.452068 8.426833 9.302361 7.490150 1.790758 1.776740 0.000000 8.801767 6.168294 5.133378 3.913951 6.853725 5.840346 7.423529 3.268591 6.256750 2.172972 7.794302 6.513639 2.835948 1.108470 6.413915 7.317931 7.115903 7.948144 7.853003 4.975970 5.803305 4.507674 3.453072 7.290922 6.322675 7.766095 5.601903 8.254776 4.161140 6.758661 8.834258 7.247825 3.842217 3.212013 2.656818 0.000000 8.741529 5.787852 4.693352 3.948565 6.822352 5.436001 6.772818 3.290167 6.125518 2.171878 6.911592 6.383922 2.804960 1.108481 6.007353 7.441984 6.760774 8.073220 7.764105 4.166456 5.380887 4.867596 3.564944 7.257968 6.561113 7.715148 4.902250 7.660294 4.172985 6.841949 7.867202 6.285711 3.822707 2.628222 3.155386 1.776164 0.000000 7.623370 4.581613 3.749555 2.763988 5.427784 4.100307 5.804018 2.732702 4.582582 2.200052 6.267661 4.897557 3.524641 1.101885 4.805384 5.864907 5.683551 6.612372 6.529621 3.549097 4.622348 3.562490 2.037062 6.001383 5.023100 6.266538 3.821610 6.578900 3.823617 5.198901 7.293397 5.859586 4.369975 3.841502 3.853571 1.786555 1.787559 0.000000 4.634927 4.271947 4.822835 5.099689 5.360398 2.816548 4.730557 6.080631 2.802299 6.211316 5.437149 2.187149 7.585443 5.394023 1.095235 3.435517 2.159136 3.921644 3.429833 4.470674 5.873859 5.782399 4.289053 6.333424 5.448130 5.482065 2.169963 4.856715 7.017271 3.874487 6.049795 5.717664 8.256245 7.634279 8.160899 6.085803 5.404884 4.417377 0.000000 4.566248 5.118146 6.190923 6.023316 4.900560 4.057594 5.981717 7.407458 2.694299 7.937549 7.276312 2.180065 9.446756 7.364415 3.430830 1.097042 3.910155 2.163330 3.424031 6.643014 7.068460 5.902287 5.268940 5.955873 4.482036 4.531053 4.710756 5.655332 8.212940 2.359963 7.935369 7.843529 9.951240 9.965795 9.781739 7.682685 7.968768 6.288730 4.347879 0.000000 2.743618 6.684257 7.240024 7.292858 7.605606 5.173210 7.136830 8.170172 4.729592 8.050056 7.846921 3.460269 9.340974 6.912958 2.175487 3.911430 1.098309 3.448356 2.187054 6.879246 8.315588 7.917814 6.334083 8.643136 7.545505 7.595267 4.647583 7.106693 9.191077 5.619911 8.354444 8.153139 10.165221 9.311970 9.734569 7.336080 6.800059 5.982789 2.482289 5.008460 0.000000 2.600459 7.278019 8.238014 7.989472 7.315625 5.961997 8.042993 9.222382 4.688881 9.465140 9.237828 3.473281 10.925192 8.555589 3.920290 2.188325 3.437189 1.093854 2.166505 8.474247 9.222481 8.031267 7.056518 8.397725 6.908193 6.966860 6.269078 7.696202 10.156599 4.731388 9.826006 9.782946 11.604449 11.319201 11.146322 8.721431 8.987093 7.487912 5.015252 2.512227 4.342956 0.000000 0.989346 8.532228 9.214036 9.089061 9.174758 7.002632 9.079124 10.029463 6.197106 9.891350 9.944598 4.730139 11.193931 8.664638 3.938486 4.416477 2.542037 3.244817 1.986710 9.009224 10.300611 9.540466 8.058596 10.266622 8.960042 9.020326 6.716042 8.897009 11.078660 6.820053 10.439529 10.338249 12.060021 11.252998 11.435373 8.866313 8.662320 7.719609 4.647620 5.371366 2.382101 3.572070 0.000000 0.4247860 0.1658271 0.1328920 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= 231 231 231 231 231 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 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= 13203 NPrTT= 66174 LenC2= 11392 LenP2D= 35598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -773.963095658816 -774.117123477314 -0.154027818498 -774.381903430258 -0.264779952944 -774.384879455714 -0.002976025456 -774.397572749272 -0.012693293558 -774.398291940066 -0.000719190793 -774.398324863609 -0.000032923544 -774.398331292697 -0.000006429088 -774.398188723123 0.000142569574 -774.398188948957 -0.000000225834 -774.398189113417 -0.000000164460 -774.398189376280 -0.000000262863 -774.398189391442 -0.000000015162 -774.398189392096 -0.000000000655 -774.398189392156 -0.000000000060 -774.398189392161 -0.000000000005 -774.398189392 16 7.712795554015e+02 -4.469827787646e+03 1.588989438308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478153. IVT= 192852 IEndB= 192852 NGot= 2818572288 MDV= 2413919976 LenX= 2413919976 LenY= 2413862891 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05928327e-01 -4.18030067e-01 4.20145600e-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 8 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 1 1 1 1 0.032134918 -0.005989412 -0.006047779 -0.002531981 -0.000507022 -0.004250173 0.003298188 0.007045310 0.002050982 -0.001159491 -0.002237814 -0.001555676 0.003961555 0.001067487 -0.002632986 -0.018843877 0.009588583 0.001564057 0.007503458 -0.006187621 -0.006823497 -0.008812776 0.004275581 -0.010867795 0.010283824 -0.001245359 -0.004847250 0.010765546 -0.001454309 0.009261564 -0.008356733 0.000315414 0.008032970 -0.040182985 0.019643277 -0.006969703 -0.002100095 0.006383775 -0.006382715 0.001123818 -0.003394829 0.003134200 0.011035636 -0.019383282 0.016594850 0.017769607 -0.002748180 -0.006772929 -0.011734986 -0.002080402 0.007759951 0.012433750 0.006316930 -0.011659642 -0.011865115 0.007087351 -0.002235201 0.000540925 -0.002640926 0.005299929 -0.004696008 0.004053835 0.000312792 0.001082992 0.005133175 -0.005463528 0.007257494 -0.001831176 0.002877420 -0.005055481 0.001367572 0.001543642 0.001416406 -0.005384661 -0.004234592 0.004239811 0.004043830 0.000736799 0.000574112 -0.002672294 0.007499928 0.007938023 0.002446938 -0.004188382 -0.007393539 0.001812712 -0.004515966 -0.001510498 0.005587917 -0.007046165 -0.001635162 0.005517100 0.005176410 -0.006905052 -0.005204339 0.001783354 -0.004804485 0.001694834 -0.004022398 -0.003097517 -0.002685654 0.007643559 0.000611654 -0.008659700 0.000514670 0.002987697 -0.008733500 0.001033593 -0.001898922 -0.003277327 0.008088270 0.003924159 0.005167875 -0.002921185 -0.007134283 0.001940773 0.000132095 -0.002197404 0.003968359 -0.003761958 0.001537548 -0.006093256 0.005919693 0.006187530 -0.001153986 -0.000994190 0.003307739 -0.010893579 0.011232981 0.040182985 0.007952422 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -774.414029343939 -774.414045149697 -0.000015805757 -774.414045065930 0.000000083766 -774.414045190467 -0.000000124536 -774.414045194824 -0.000000004357 -774.414045195863 -0.000000001039 -774.414045195904 -0.000000000040 -774.414045195921 -0.000000000018 -774.414045196 8 7.701973513639e+02 -4.421107512683e+03 1.565296501775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478153. IVT= 192852 IEndB= 192852 NGot= 2818572288 MDV= 2413919976 LenX= 2413919976 LenY= 2413862891 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.794960 -9.969375 -9.919870 -9.912777 -9.912532 -9.909521 -9.907205 -9.904265 -9.902251 -9.900769 -9.900139 -9.898889 -9.889157 -9.888424 -9.886213 -9.883589 -9.883376 -9.882469 -9.881945 -0.971957 -0.780290 -0.758507 -0.727165 -0.706010 -0.681346 -0.678928 -0.662039 -0.637818 -0.616302 -0.605941 -0.577872 -0.564315 -0.551103 -0.529755 -0.500955 -0.494092 -0.462258 -0.453538 -0.444213 -0.420960 -0.411117 -0.409072 -0.402667 -0.397942 -0.388528 -0.378023 -0.375563 -0.370334 -0.358717 -0.356840 -0.349895 -0.337761 -0.332262 -0.329134 -0.323906 -0.319502 -0.317946 -0.311451 -0.306916 -0.302268 -0.295620 -0.293099 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H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85944 0.94899 0.89872 1.11814 1.21583 1.11898 0.37928 0.43720 0.32205 1.17436 0.81386 0.72685 0.55059 0.86430 0.85777 0.86126 -0.00820 -0.03872 -0.05264 1.17433 0.81414 0.72353 0.66652 0.87558 0.87091 0.89807 0.15553 0.10369 0.18369 1.17425 0.81412 0.72087 0.67198 0.90137 0.87881 0.89526 0.13086 0.12794 0.16343 1.17425 0.81426 0.72301 0.73306 0.92415 0.91383 0.86945 0.26766 0.22693 0.15816 1.17445 0.81393 0.74822 0.54240 0.89066 0.79085 0.89547 0.01921 0.20089 0.15635 1.17453 0.81398 0.75979 0.47234 0.87055 0.84328 0.84161 0.12277 0.12083 0.08386 1.17444 0.81405 0.74835 0.50257 0.89439 0.89633 0.79254 0.17903 0.06818 0.24304 1.17438 0.81392 0.75126 0.54813 0.89574 0.81008 0.90824 0.03726 0.21545 0.20288 1.17449 0.81410 0.75613 0.37820 0.86721 0.89624 0.77620 -0.18071 -0.03173 0.17919 1.17443 0.81426 0.75148 0.60215 0.87417 0.88579 0.85586 0.19813 0.23190 0.20058 1.17436 0.81394 0.75458 0.42403 0.89243 0.81964 0.89230 -0.08508 0.08974 -0.29524 1.17423 0.81432 0.72574 0.72331 0.88568 0.91632 0.91600 0.16960 0.23394 0.22686 1.17421 0.81430 0.72351 0.72926 0.89735 0.91317 0.91351 0.18179 0.23308 0.21635 1.17438 0.81401 0.75098 0.55905 0.90166 0.80315 0.90645 0.14831 0.18640 0.13807 1.17440 0.81403 0.75254 0.55334 0.89275 0.80620 0.90729 0.09318 0.22965 0.17195 1.17433 0.81412 0.74373 0.53743 0.89340 0.84169 0.89848 0.08729 0.25210 0.15095 1.17434 0.81410 0.74769 0.55224 0.91851 0.82021 0.89231 0.14047 0.18526 0.11932 1.17448 0.81404 0.77610 0.32104 0.78043 0.80615 0.93615 0.02518 0.12946 -0.04080 0.51371 0.27325 0.51366 0.27509 0.51310 0.27793 0.51456 0.26164 0.51082 0.25830 0.51189 0.26136 0.51118 0.27316 0.51713 0.25547 0.51508 0.26181 0.51677 0.26902 0.51804 0.23951 0.51228 0.28012 0.51469 0.25726 0.51176 0.26074 0.50801 0.27790 0.50777 0.27729 0.50749 0.27256 0.50796 0.27645 0.51280 0.25365 0.51750 0.25659 0.51616 0.25386 0.51356 0.26922 0.51151 0.23829 0.48502 0.16150 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 O 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 H H H H -0.430938 0.250567 -0.465990 -0.478914 -0.804753 -0.232423 -0.103554 -0.312923 -0.357360 0.370690 -0.588745 0.519294 -0.785999 -0.796535 -0.382454 -0.395332 -0.393527 -0.364471 0.277789 0.213041 0.211244 0.208970 0.223794 0.230888 0.226750 0.215660 0.227400 0.223112 0.214210 0.242440 0.207603 0.228055 0.227506 0.214085 0.214942 0.219944 0.215597 0.233553 0.225908 0.229985 0.217217 0.250193 0.353478 0.00000 -2.01715468e-01 -2.89203199e-01 5.19383145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5127 -0.7351 1.3201 1.5956 -119.1202 -113.5494 -108.7327 -2.3551 6.0301 -8.5374 -5.3194 0.2513 5.0681 -2.3551 6.0301 -8.5374 4.5184 -14.5355 -2.7879 19.7882 -24.7228 40.9667 52.9164 -4.7973 11.2672 -29.5052 -7846.6126 -2799.8817 -751.8744 -122.7175 178.3243 -1.6253 -4.1425 -59.9368 -45.6354 -1701.9499 -1220.4778 -569.0824 -181.4725 18.6611 -85.9753 0 -774.4140452 6.969E-9 8.315E-6 -3.9548504,0.1868686,3.7679818,-1.7509453,4.4832669,-6.3473298 C01 [X(C18H24O1)] -0.2017155 -0.2892032 0.5193831 @ -0.000018978 -0.000002049 -0.000004077 0.000007561 0.000002972 0.000011646 0.000001436 -0.000024069 -0.000010967 0.000005496 0.000012347 -0.000000358 0.000006085 0.000008087 -0.000000709 -0.000012542 0.000000152 -0.000014298 -0.000015815 -0.000002127 0.000005352 -0.000016442 0.000001367 0.000005305 -0.000003908 0.000000613 -0.000000496 0.000021304 0.000002029 -0.000009120 -0.000000644 0.000003321 -0.000001348 -0.000017823 0.000016948 -0.000013244 -0.000000963 0.000004737 -0.000019316 0.000002242 -0.000001545 -0.000004318 0.000030968 -0.000023094 0.000018003 -0.000002749 -0.000002464 0.000019864 -0.000026785 0.000007954 0.000002078 0.000004296 0.000002863 0.000003887 0.000022739 -0.000003113 0.000010012 -0.000000068 0.000004600 0.000002944 -0.000001591 0.000000510 -0.000003434 0.000004961 0.000002244 -0.000004278 0.000001634 -0.000003205 -0.000000399 0.000001666 -0.000000902 -0.000000487 0.000002936 -0.000003317 0.000000004 0.000002339 -0.000000780 0.000005004 0.000002528 -0.000001484 0.000002855 0.000001557 0.000000489 0.000001670 0.000002234 -0.000002078 -0.000002989 0.000005838 0.000000052 0.000001512 -0.000004322 -0.000000359 -0.000002197 -0.000002100 -0.000002453 0.000000305 0.000000775 -0.000002944 -0.000007074 -0.000001539 -0.000004617 -0.000003182 -0.000000737 -0.000005109 -0.000005972 -0.000002875 -0.000002262 -0.000000686 -0.000002125 0.000001697 -0.000002593 0.000000370 0.000000671 -0.000008234 -0.000006453 0.000002474 0.000002708 0.000004541 0.000003083 0.000000746 -0.000000648 -0.000001074 0.000004652 0.000001132 0.000004364 0.000007076 0.000004472 0.000005471 0.000014154 232.1919999999999 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000122834 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5447.inp" -scrdir="/scratch/" chk=000122834-Freq.chk nprocshared=12 mem=21GB #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 000122834 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 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000186 0.000036 0.122461 0.026377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.682072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.1996191965 238 552 238 70 70 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 0 232.1919999999999 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.195276 0.000000 8.961994 1.562017 0.000000 8.795107 2.625151 1.553265 0.000000 8.687485 1.553074 2.565856 3.128789 0.000000 6.688470 1.532427 2.517233 3.099930 2.570176 0.000000 8.808238 1.538474 2.558575 3.970798 2.492336 2.443985 0.000000 9.824097 3.956914 2.540264 1.515848 4.526282 4.453977 5.097013 0.000000 5.734908 2.594096 3.678637 3.887711 2.978344 1.364083 3.501933 5.312501 0.000000 9.782338 4.989032 3.618532 2.591569 5.712573 5.173052 6.104039 1.365094 5.964753 0.000000 9.776349 2.603340 2.964760 4.515088 3.636435 3.516751 1.357248 5.319724 4.717635 6.261416 0.000000 4.259792 3.983671 4.920185 4.970266 4.448604 2.544456 4.750693 6.265916 1.477099 6.664960 5.870893 0.000000 11.141121 6.331386 4.856105 3.966738 7.032453 6.631481 7.323330 2.511324 7.476423 1.521680 7.286562 8.168552 0.000000 8.618715 5.290330 4.199043 3.166491 6.132099 5.020187 6.454242 2.556046 5.617760 1.519277 6.748631 5.993054 2.557360 0.000000 3.751880 4.621919 5.340013 5.456315 5.443029 3.090431 5.211459 6.554808 2.556889 6.726415 6.106069 1.423873 8.157533 5.857344 0.000000 3.696436 5.089951 6.088419 5.970185 5.204924 3.794057 5.895606 7.288635 2.501090 7.684516 7.105107 1.425520 9.189630 6.963285 2.434579 0.000000 2.480746 6.027606 6.710287 6.720942 6.792099 4.495512 6.582138 7.735182 3.842065 7.751842 7.442867 2.468943 9.130518 6.699560 1.407742 2.813126 0.000000 2.404402 6.398410 7.326098 7.149418 6.603496 5.012067 7.141954 8.372200 3.809200 8.603970 8.289691 2.477072 10.071213 7.694058 2.826570 1.406953 2.452564 0.000000 1.406576 6.793154 7.592035 7.474392 7.289780 5.292679 7.435349 8.569049 4.330448 8.632151 8.435776 2.854304 10.042298 7.573116 2.445071 2.433876 1.417916 1.412809 0.000000 8.875061 2.189300 1.108448 2.170269 3.517760 2.725881 2.775280 2.733660 4.021373 3.486687 2.833837 5.062730 4.644625 3.926773 5.182240 6.362593 6.505679 7.488635 7.548157 0.000000 10.036283 2.186400 1.109013 2.186987 2.804982 3.472399 2.771739 2.784174 4.611160 4.004818 2.872549 5.932509 5.005151 4.891671 6.404534 7.057745 7.787310 8.338247 8.656573 1.778226 0.000000 9.142387 2.885778 2.183997 1.108951 2.792440 3.529676 4.295066 2.147011 4.069618 3.308147 4.987387 5.245639 4.563830 3.959649 5.973846 6.049734 7.230167 7.295323 7.814186 3.085530 2.515414 0.000000 7.769520 2.824980 2.182390 1.104783 3.428710 2.710627 4.249870 2.177863 3.275318 2.767472 4.946813 4.133816 4.277331 2.765881 4.560123 5.112497 5.753474 6.206029 6.479150 2.545875 3.095056 1.772769 0.000000 9.789876 2.190374 2.764164 3.409301 1.104654 3.516989 2.783642 4.588737 4.071557 5.890324 3.635552 5.545665 7.061285 6.558093 6.495589 6.302591 7.861718 7.703503 8.390892 3.771835 2.547422 2.952764 4.001704 0.000000 8.418062 2.214668 2.879068 2.852172 1.104486 2.829659 3.474124 4.271937 2.922903 5.398887 4.608422 4.294363 6.751712 5.744970 5.394027 4.881600 6.675020 6.267348 7.046878 3.886834 3.253195 2.258757 3.012412 1.790660 0.000000 8.478918 2.208454 3.533607 4.169795 1.105769 2.872853 2.681496 5.604047 2.955677 6.750660 3.940151 4.339919 8.103321 7.056784 5.438605 4.933592 6.726838 6.324697 7.104677 4.367556 3.787307 3.838698 4.321298 1.784654 1.786706 0.000000 6.555851 2.212001 2.744033 3.393940 3.544934 1.101278 2.768285 4.501547 2.135641 5.001499 3.500491 2.809353 6.401123 4.701418 2.808221 4.211332 4.175557 5.233474 5.216311 2.489169 3.744947 4.096870 2.934634 4.378125 3.842155 3.897437 0.000000 8.574646 2.219701 3.541634 4.829138 2.737697 2.760023 1.101876 6.071154 3.467525 7.077544 2.119043 4.627684 8.351860 7.324573 5.188612 5.630585 6.493152 6.856150 7.227368 3.811396 3.785701 5.031209 4.985434 3.137526 3.741309 2.457518 3.210031 0.000000 10.856080 4.362958 2.892914 2.215383 4.773060 5.155059 5.346355 1.102540 6.079139 2.110792 5.414807 7.157870 2.668626 3.527999 7.514500 8.174578 8.742387 9.321311 9.574800 3.182747 2.691855 2.521258 3.125383 4.573598 4.611847 5.877098 5.270309 6.353868 0.000000 6.231021 2.820500 4.007469 4.117363 2.586319 2.118824 3.783297 5.612012 1.098877 6.405840 5.104003 2.177129 7.909052 6.199925 3.490659 2.637301 4.645946 4.043384 4.864879 4.595603 4.791989 3.998446 3.642140 3.674962 2.365445 2.368338 3.099886 3.620739 6.276874 0.000000 10.300194 3.584543 4.060670 5.611056 4.482113 4.375706 2.137087 6.388574 5.482333 7.303747 1.096173 6.550851 8.274373 7.773676 6.726206 7.753073 8.001220 8.889549 8.998059 3.877516 3.903887 6.059465 6.022090 4.430786 5.517244 4.589980 4.311606 2.446926 6.437874 5.854714 0.000000 10.218534 2.910806 2.658802 4.164006 4.039471 3.879972 2.156560 4.683232 5.193571 5.562823 1.095347 6.337931 6.444963 6.180646 6.479643 7.632003 7.816511 8.803732 8.883216 2.321221 2.409847 4.754887 4.717878 3.929843 4.884575 4.585261 3.723538 3.115545 4.689487 5.639910 1.863014 0.000000 11.967413 6.443174 4.910563 4.149003 7.030057 6.984319 7.353150 2.635653 7.899405 2.187293 7.224802 8.745339 1.104030 3.515658 8.840346 9.777798 9.902778 10.755110 10.810666 4.806260 4.811956 4.605339 4.708881 6.885567 6.810136 8.127834 6.843806 8.407977 2.316293 8.243063 8.184245 6.331109 0.000000 11.296017 6.756547 5.284428 4.620401 7.643885 6.972062 7.601973 3.246950 7.894432 2.181057 7.423433 8.499958 1.108696 2.833972 8.311018 9.601925 9.227899 10.415187 10.242153 4.844744 5.463724 5.373274 4.855575 7.706721 7.466742 8.687884 6.573072 8.648362 3.444312 8.447942 8.345802 6.524025 1.791175 0.000000 11.370814 7.129126 5.717341 4.627221 7.720234 7.333079 8.230689 3.248823 8.039553 2.181075 8.290923 8.636681 1.108589 2.828913 8.642263 9.546069 9.520244 10.354825 10.340954 5.588561 5.918554 5.089806 4.808361 7.785997 7.305855 8.783386 7.146279 9.225299 3.452067 8.426833 9.302360 7.490149 1.790758 1.776739 0.000000 8.801767 6.168293 5.133377 3.913951 6.853725 5.840345 7.423529 3.268590 6.256750 2.172971 7.794301 6.513638 2.835948 1.108470 6.413915 7.317931 7.115903 7.948144 7.853002 4.975969 5.803304 4.507674 3.453072 7.290922 6.322674 7.766094 5.601902 8.254776 4.161139 6.758661 8.834257 7.247824 3.842217 3.212013 2.656818 0.000000 8.741529 5.787852 4.693352 3.948566 6.822352 5.436001 6.772818 3.290167 6.125518 2.171878 6.911593 6.383923 2.804960 1.108481 6.007354 7.441984 6.760774 8.073220 7.764105 4.166456 5.380887 4.867597 3.564944 7.257968 6.561113 7.715148 4.902251 7.660295 4.172985 6.841950 7.867202 6.285711 3.822707 2.628222 3.155386 1.776164 0.000000 7.623371 4.581613 3.749555 2.763988 5.427784 4.100307 5.804018 2.732702 4.582582 2.200052 6.267662 4.897558 3.524641 1.101885 4.805385 5.864907 5.683551 6.612371 6.529621 3.549098 4.622348 3.562490 2.037062 6.001383 5.023100 6.266538 3.821611 6.578901 3.823616 5.198902 7.293397 5.859586 4.369975 3.841502 3.853570 1.786554 1.787559 0.000000 4.634928 4.271947 4.822834 5.099689 5.360398 2.816547 4.730557 6.080630 2.802299 6.211316 5.437149 2.187150 7.585443 5.394022 1.095236 3.435517 2.159136 3.921645 3.429833 4.470674 5.873858 5.782399 4.289053 6.333424 5.448130 5.482066 2.169963 4.856715 7.017270 3.874487 6.049794 5.717664 8.256245 7.634278 8.160898 6.085803 5.404884 4.417376 0.000000 4.566248 5.118146 6.190923 6.023316 4.900560 4.057595 5.981717 7.407458 2.694300 7.937549 7.276312 2.180065 9.446756 7.364415 3.430830 1.097043 3.910156 2.163330 3.424032 6.643014 7.068460 5.902286 5.268939 5.955873 4.482035 4.531053 4.710755 5.655332 8.212940 2.359962 7.935368 7.843529 9.951240 9.965795 9.781738 7.682685 7.968768 6.288731 4.347880 0.000000 2.743618 6.684258 7.240024 7.292858 7.605606 5.173210 7.136830 8.170172 4.729592 8.050056 7.846921 3.460269 9.340975 6.912958 2.175487 3.911430 1.098309 3.448356 2.187053 6.879247 8.315588 7.917814 6.334083 8.643136 7.545505 7.595267 4.647583 7.106693 9.191076 5.619911 8.354443 8.153139 10.165222 9.311970 9.734569 7.336080 6.800059 5.982789 2.482289 5.008460 0.000000 2.600459 7.278020 8.238014 7.989472 7.315625 5.961997 8.042993 9.222381 4.688881 9.465140 9.237828 3.473281 10.925192 8.555588 3.920289 2.188324 3.437189 1.093853 2.166506 8.474247 9.222480 8.031267 7.056517 8.397724 6.908192 6.966860 6.269077 7.696201 10.156599 4.731387 9.826006 9.782946 11.604448 11.319201 11.146322 8.721431 8.987093 7.487912 5.015252 2.512228 4.342956 0.000000 0.989347 8.532228 9.214036 9.089062 9.174758 7.002632 9.079124 10.029463 6.197107 9.891349 9.944598 4.730139 11.193931 8.664638 3.938485 4.416478 2.542037 3.244818 1.986710 9.009224 10.300610 9.540466 8.058596 10.266623 8.960042 9.020327 6.716042 8.897009 11.078660 6.820053 10.439529 10.338249 12.060021 11.252998 11.435373 8.866313 8.662320 7.719610 4.647620 5.371366 2.382101 3.572070 0.000000 C18H24O 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 0 232.1919999999999 AuxInfo=1/0/N:11,13,14,5,7,4,8,15,16,17,18,9,3,6,10,12,19,2,1/E:(2,3)(8,9)(10,11)/CRV:1.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3/rA:43OCCCCC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s6;s8;s7;s9;s10;s10;s12;s12;s15;s16;s1s17s18;s3;s3;s4;s4;s5;s5;s5;s6;s7;s8;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4247859 0.1658271 0.1328920 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= 13203 NPrTT= 66174 LenC2= 11392 LenP2D= 35598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -774.008111929352 -774.147079201280 -0.138967271928 -774.392529338739 -0.245450137458 -774.396465007355 -0.003935668616 -774.412556664201 -0.016091656847 -774.413620622166 -0.001063957965 -774.413677142893 -0.000056520727 -774.413685074978 -0.000007932085 -774.413999962077 -0.000314887099 -774.414000257337 -0.000000295260 -774.414000484972 -0.000000227636 -774.414000842134 -0.000000357162 -774.414000869309 -0.000000027175 -774.414000870253 -0.000000000945 -774.414000870349 -0.000000000095 -774.414000870407 -0.000000000058 -774.414000870408 -0.000000000001 -774.414000870 17 7.701975232768e+02 -4.421107690908e+03 1.565296547565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411478553. IVT= 193252 IEndB= 193252 NGot= 2818572288 MDV= 2413919576 LenX= 2413919576 LenY= 2413862491 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297844. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.86D+02 1.83D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.33D+02 2.46D+00. 129 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.32D-01 5.47D-02. 129 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.16D-04 1.20D-03. 62 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.34D-08 1.05D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.26D-12 1.31D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.61D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 584 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.618 -42.013 196.284 -20.405 -13.364 171.348 474.842 -103.752 321.641 -61.335 -42.716 335.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2912S 2017-08-27T11:55:32.000+02:00 -18.79496 -9.96938 -9.91987 -9.91278 -9.91253 -9.90952 -9.90721 -9.90427 -9.90224 -9.90076 -9.90015 -9.89889 -9.88915 -9.88842 -9.88621 -9.88359 -9.88337 -9.88247 -9.88194 -0.97196 -0.78029 -0.75850 -0.72716 -0.70601 -0.68135 -0.67892 -0.66204 -0.63782 -0.61630 -0.60594 -0.57787 -0.56432 -0.55110 -0.52975 -0.50095 -0.49409 -0.46226 -0.45354 -0.44421 -0.42096 -0.41111 -0.40907 -0.40266 -0.39794 -0.38853 -0.37802 -0.37556 -0.37033 -0.35872 -0.35684 -0.34989 -0.33776 -0.33226 -0.32913 -0.32390 -0.31950 -0.31795 -0.31145 -0.30692 -0.30227 -0.29562 -0.29310 -0.28254 -0.27781 -0.26913 -0.24136 -0.23013 -0.22420 -0.19348 -0.17972 -0.05950 -0.03978 -0.01526 -0.00035 0.02598 0.03025 0.08288 0.08465 0.09155 0.09543 0.10901 0.11151 0.11340 0.11687 0.12173 0.13097 0.13560 0.14262 0.14311 0.14548 0.14815 0.15205 0.15452 0.15575 0.16144 0.16789 0.17286 0.18071 0.18654 0.19105 0.19332 0.20200 0.20735 0.21020 0.21836 0.22593 0.23083 0.23581 0.23612 0.24083 0.24830 0.24884 0.25392 0.26895 0.27055 0.28178 0.28581 0.29094 0.29932 0.30249 0.31524 0.31808 0.32294 0.32620 0.33370 0.33867 0.34707 0.35114 0.35443 0.35893 0.36449 0.36745 0.37325 0.37562 0.38409 0.38945 0.39070 0.39746 0.40427 0.40785 0.41744 0.42185 0.43635 0.43794 0.44183 0.44685 0.45833 0.47525 0.47620 0.48426 0.49470 0.49760 0.49888 0.50257 0.51245 0.52004 0.54175 0.54742 0.56866 0.57219 0.57907 0.58700 0.60840 0.60977 0.62955 0.64038 0.66126 0.66306 0.68425 0.69132 0.69609 0.72386 0.74295 0.76055 0.78296 0.83016 0.83553 0.86298 0.86831 0.88239 0.89978 0.91955 0.93596 0.94253 0.95325 0.96241 0.96774 1.00433 1.01584 1.02405 1.03435 1.04021 1.04785 1.05963 1.07460 1.09326 1.09749 1.11090 1.11862 1.12845 1.15286 1.15628 1.16722 1.17881 1.19116 1.19853 1.21805 1.28196 1.29482 1.31330 1.32782 1.34307 1.37252 1.38201 1.40246 1.46726 1.50356 1.53244 1.71880 22.29520 22.41132 22.46868 22.50163 22.56816 22.57194 22.59168 22.61178 22.63087 22.64621 22.65723 22.69082 22.70163 22.71362 22.73328 22.75659 22.76778 22.79401 41.51501 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 O 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 H H H H -0.430939 0.250658 -0.465950 -0.478831 -0.804758 -0.232458 -0.103547 -0.312938 -0.357343 0.370670 -0.588721 0.519285 -0.785992 -0.796509 -0.382437 -0.395348 -0.393539 -0.364469 0.277813 0.213026 0.211221 0.208937 0.223770 0.230878 0.226737 0.215655 0.227393 0.223097 0.214200 0.242428 0.207592 0.228039 0.227506 0.214084 0.214940 0.219938 0.215591 0.233545 0.225901 0.229986 0.217218 0.250192 0.353479 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 O C C C C C C C C C C C C C C C C C C -0.077461 0.250658 -0.041703 -0.046123 -0.131488 -0.005064 0.119550 -0.098738 -0.114915 0.370670 -0.153090 0.519285 -0.129463 -0.127435 -0.156536 -0.165363 -0.176321 -0.114277 0.277813 0.00000 -1.90566965e-01 -2.87293865e-01 5.24603017e-01 2.78617575e+02 -4.20132642e+01 1.96283790e+02 -2.04048870e+01 -1.33641407e+01 1.71347816e+02 -10.6129 -3.4860 0.0003 0.0006 0.0010 5.0185 14.5888 23.6339 27.9580 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 10.1584 22.8630 27.9350 42.1282 64.6265 71.8875 85.5506 112.7323 123.2397 126.3143 162.5103 187.0677 193.2578 218.3164 237.3795 258.8541 269.1396 293.2872 315.1162 352.7390 354.2480 367.7915 373.5636 388.9741 401.7343 412.1414 442.2841 456.1839 464.4765 505.7437 521.9345 551.4187 584.7163 636.5263 678.2442 723.9724 737.6254 759.4735 783.7576 803.5403 805.4207 822.2566 844.5214 846.3402 865.1903 902.3086 931.1621 933.9143 946.4999 951.9561 958.0123 970.1183 983.4840 994.2351 1001.2973 1004.7234 1013.3318 1024.6081 1060.5274 1082.1051 1098.8086 1101.6088 1115.7318 1135.2688 1146.0071 1181.5852 1196.1473 1209.2205 1226.5467 1244.8211 1254.5144 1265.6766 1285.2904 1298.0879 1300.9584 1315.6638 1331.4377 1334.4693 1357.6679 1379.3523 1389.1377 1391.1969 1399.4700 1420.9745 1428.6306 1455.2025 1457.5105 1465.6563 1473.0638 1473.2616 1475.2026 1483.0968 1484.0754 1506.4694 1588.5938 1624.4699 1639.5077 1654.9403 1694.9733 2955.8433 2962.8220 2965.9694 2975.3122 2980.0605 3021.9235 3026.6984 3030.3043 3047.6398 3067.0695 3069.6944 3073.5724 3073.6756 3078.2038 3082.0200 3093.8113 3100.8522 3101.7762 3110.6056 3125.2712 3147.0745 3170.3916 3197.9213 3580.9556 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