Gaussian 09 GINC-KIMIK2124 CBGUSER 000078664 EM64L-G09RevD.01 12-Jun-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 232.19529999999992 0 1 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22820.inp" -scrdir="/scratch/" chk=000078664.chk nprocshared=8 mem=31GB #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 000078664 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 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 5 7 28 11 14 36 4 5 20 21 6 22 23 24 25 8 26 27 9 10 29 30 31 12 32 13 33 12 13 34 35 15 16 17 37 18 38 19 39 19 40 41 1.4429 1.3861 1.0142 1.4104 1.4085 1.0162 1.5318 1.5264 1.0977 1.0977 1.5289 1.0967 1.0968 1.0966 1.0967 1.5205 1.0962 1.0962 1.4072 1.4071 1.0944 1.0948 1.0947 1.3949 1.0878 1.3948 1.0867 1.3949 1.3949 1.087 1.0866 1.396 1.396 1.3948 1.0871 1.3949 1.0866 1.395 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 11 11 14 4 4 4 5 5 20 3 3 3 6 6 22 1 1 1 3 3 24 4 4 4 8 8 26 1 1 9 6 6 6 29 29 30 7 7 12 7 7 13 2 2 12 9 9 11 10 10 11 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 7 7 7 28 28 28 5 5 28 28 14 14 36 36 11 11 36 36 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 10 10 1 1 9 9 7 7 32 32 7 7 33 33 2 2 13 13 2 2 12 12 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 11 11 11 11 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 24 25 3 24 25 9 10 9 10 12 13 12 13 15 16 15 16 6 22 23 6 22 23 6 22 23 1 24 25 1 24 25 1 24 25 8 26 27 8 26 27 8 26 27 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 11 34 11 34 11 35 11 35 9 34 9 34 10 35 10 35 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 -177.4176 61.8536 -57.4129 3.1835 -117.5454 123.1882 -179.9982 -0.0026 -0.5923 179.4033 150.0572 -29.9487 -30.0408 149.9534 149.9454 -30.0411 -29.9566 150.0569 179.5361 58.1359 -59.1185 -58.6074 179.9924 62.738 57.6203 -63.78 178.9657 178.0614 -60.5758 57.1407 56.2425 177.6054 -64.6782 -59.928 61.4349 179.1514 178.3427 57.312 -60.4197 -60.2919 178.6774 60.9457 57.1428 -63.8879 178.3804 179.9231 -60.3356 60.1775 -58.5636 61.1777 -178.3092 58.3193 178.0607 -61.4262 179.9997 0.0087 0.0039 -179.9871 -179.9801 0.1874 0.0157 -179.8168 -0.0225 -179.9399 179.9685 0.0512 -0.0167 -178.6828 179.8225 1.1564 -179.9842 -0.068 0.0216 179.9379 -179.9963 -1.3732 -0.0022 178.6209 -179.9971 -0.0511 -0.0106 179.9354 -179.9954 -1.3953 0.0181 178.6183 -0.0007 -179.9975 -179.9474 0.0558 -0.0144 179.6716 -178.6585 1.0274 0.0045 -179.9238 -179.9987 0.073 0.003 179.9314 -179.6831 0.2453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 9854 LenP2D= 31009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.42D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00292 0.00353 0.00379 0.00408 0.00492 0.00869 0.01090 0.01340 0.01827 0.01959 0.01992 0.02024 0.02061 0.02083 0.02099 0.02131 0.02137 0.02151 0.02152 0.02154 0.02156 0.02158 0.02159 0.02164 0.02234 0.02417 0.02635 0.03485 0.03564 0.03566 0.04389 0.04824 0.04857 0.04909 0.05551 0.05609 0.05625 0.08319 0.08419 0.08428 0.09236 0.12172 0.12253 0.12262 0.12665 0.15599 0.15863 0.15947 0.15971 0.15988 0.15999 0.15999 0.16000 0.16000 0.16002 0.16006 0.16020 0.16052 0.16174 0.21091 0.21727 0.21912 0.21937 0.21965 0.22001 0.22042 0.22560 0.22985 0.23362 0.23740 0.24450 0.24730 0.25081 0.29350 0.29585 0.30004 0.30119 0.31242 0.33885 0.33909 0.33987 0.34044 0.34051 0.34080 0.34106 0.34151 0.34269 0.34314 0.34547 0.35107 0.35121 0.35152 0.35202 0.35249 0.35254 0.35272 0.35378 0.35861 0.39243 0.41569 0.41744 0.42088 0.42180 0.43485 0.44727 0.44820 0.45292 0.45420 0.45595 0.46102 0.46233 0.46380 0.46583 0.47356 0.48357 0.50509 RFO step: Lambda=-1.07568209D-08. 1 2 3 0.00157281 0.00000300 0.00000000 0.00000194 0.00000178 0.00000178 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.76626 2.64017 1.92587 2.69296 2.66001 1.92924 2.91860 2.91263 2.09782 2.09664 2.92092 2.09714 2.09720 2.10185 2.10397 2.91747 2.09604 2.09590 2.69696 2.69554 2.08882 2.09084 2.09073 2.65584 2.07427 2.66301 2.06798 2.68790 2.68168 2.07345 2.06829 2.69681 2.69416 2.66192 2.07499 2.66521 2.06657 2.67501 2.07176 2.67360 2.07220 2.06907 2.16426 2.05497 2.06240 2.24331 2.02087 2.01899 1.96454 1.90689 1.91030 1.90691 1.90638 1.86623 1.97371 1.90989 1.90961 1.90531 1.90520 1.85645 1.93631 1.92230 1.93027 1.90584 1.90653 1.86091 1.96946 1.90584 1.90604 1.91187 1.91150 1.85564 2.10094 2.12812 2.05412 1.94525 1.93785 1.93747 1.88106 1.88110 1.87833 2.11209 2.08605 2.08491 2.11182 2.09717 2.07402 2.07852 2.14458 2.05874 2.11518 2.08424 2.08374 2.11406 2.07962 2.08918 2.06917 2.14589 2.06761 2.10729 2.08313 2.09275 2.09686 2.09329 2.09254 2.10628 2.08193 2.09495 2.11626 2.07561 2.09125 2.07201 2.10516 2.10601 3.12101 1.00880 -1.04373 -0.08190 -2.19411 2.03655 3.11425 -0.02757 0.03421 -3.10760 2.56971 -0.62868 -0.56648 2.51832 2.89410 -0.28235 -0.25289 2.85384 3.13753 1.00958 -1.01805 -1.02397 3.13127 1.10364 1.01411 -1.11384 -3.14146 3.12623 -1.03507 0.99390 1.00455 3.12644 -1.12778 -1.03132 1.09058 3.11954 3.13786 1.00730 -1.01509 -1.01481 3.13781 1.11543 1.00778 -1.12278 3.13801 3.14001 -1.04582 1.04288 -1.01600 1.08135 -3.11313 1.01286 3.11020 -1.08428 3.12127 -0.00269 -0.02011 3.13912 3.14000 0.01881 -0.00181 -3.12300 0.02339 -3.10998 -3.13582 0.01399 0.02101 -3.09305 -3.14072 0.02840 3.08347 -0.06634 -0.00412 3.12925 -3.10329 0.01062 -0.01789 3.09602 3.10818 -0.03892 -0.00013 3.13595 -3.11324 -0.00569 -0.00648 3.10107 0.00928 -3.14010 -3.12677 0.00703 0.00412 3.13394 -3.10344 0.02638 -0.01158 3.13391 3.13786 0.00017 0.00492 -3.14058 -3.12480 0.01289 -0.00001 -0.00002 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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0.00001 -0.00003 0.00004 0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00005 -0.00004 -0.00002 -0.00006 -0.00004 0.00008 0.00013 -0.00010 -0.00005 -0.00014 -0.00010 0.00004 0.00008 0.00007 0.00002 0.00002 -0.00002 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00006 0.00004 -0.00008 -0.00005 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00011 0.00006 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00002 -0.00007 0.00019 -0.00009 -0.00011 0.00005 -0.00007 0.00007 0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00022 0.00026 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00003 -0.00014 0.00015 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00003 -0.00165 -0.00148 -0.00151 -0.00439 -0.00423 -0.00426 -0.00010 -0.00022 0.00266 0.00254 0.00017 0.00002 0.00255 0.00240 0.00101 0.00116 -0.00137 -0.00122 0.00081 0.00083 0.00080 0.00080 0.00082 0.00080 0.00080 0.00082 0.00080 0.00047 0.00017 0.00018 0.00052 0.00022 0.00024 0.00055 0.00025 0.00026 0.00036 0.00035 0.00036 0.00033 0.00032 0.00034 0.00034 0.00033 0.00034 0.00024 0.00024 0.00024 0.00024 0.00023 0.00024 0.00025 0.00024 0.00025 -0.00018 -0.00011 -0.00007 0.00000 0.00029 0.00040 0.00017 0.00028 -0.00012 -0.00008 -0.00019 -0.00014 -0.00010 0.00010 -0.00020 0.00000 0.00005 0.00001 0.00019 0.00015 0.00007 -0.00014 -0.00008 -0.00029 0.00009 0.00008 -0.00006 -0.00007 -0.00012 -0.00016 0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00005 -0.00003 0.00008 0.00001 0.00004 -0.00001 0.00005 -0.00001 -0.00008 -0.00002 -0.00001 0.00005 2.76625 2.64020 1.92586 2.69285 2.66007 1.92924 2.91858 2.91263 2.09785 2.09663 2.92095 2.09713 2.09721 2.10180 2.10404 2.91747 2.09605 2.09590 2.69696 2.69549 2.08882 2.09085 2.09073 2.65583 2.07427 2.66304 2.06799 2.68794 2.68169 2.07346 2.06828 2.69683 2.69413 2.66190 2.07498 2.66525 2.06656 2.67503 2.07176 2.67357 2.07220 2.06908 2.16421 2.05494 2.06232 2.24350 2.02078 2.01888 1.96459 1.90682 1.91037 1.90692 1.90632 1.86623 1.97366 1.90989 1.90964 1.90531 1.90520 1.85645 1.93626 1.92208 1.93052 1.90585 1.90653 1.86092 1.96949 1.90582 1.90602 1.91187 1.91150 1.85565 2.10092 2.12815 2.05412 1.94524 1.93786 1.93747 1.88106 1.88110 1.87833 2.11209 2.08606 2.08491 2.11183 2.09718 2.07400 2.07848 2.14465 2.05871 2.11519 2.08419 2.08378 2.11406 2.07959 2.08920 2.06902 2.14605 2.06761 2.10730 2.08312 2.09275 2.09686 2.09335 2.09248 2.10628 2.08194 2.09494 2.11627 2.07558 2.09128 2.07200 2.10514 2.10604 3.11937 1.00732 -1.04524 -0.08629 -2.19834 2.03229 3.11415 -0.02778 0.03687 -3.10506 2.56988 -0.62866 -0.56393 2.52072 2.89511 -0.28120 -0.25426 2.85262 3.13833 1.01041 -1.01725 -1.02317 3.13209 1.10444 1.01491 -1.11302 -3.14067 3.12670 -1.03490 0.99409 1.00507 3.12666 -1.12754 -1.03077 1.09082 3.11981 3.13822 1.00764 -1.01473 -1.01448 3.13814 1.11576 1.00812 -1.12245 3.13836 3.14026 -1.04559 1.04312 -1.01576 1.08158 -3.11289 1.01311 3.11045 -1.08403 3.12109 -0.00280 -0.02017 3.13912 3.14029 0.01920 -0.00164 -3.12272 0.02327 -3.11006 -3.13601 0.01385 0.02091 -3.09295 -3.14093 0.02841 3.08353 -0.06633 -0.00393 3.12940 -3.10323 0.01047 -0.01797 3.09573 3.10827 -0.03884 -0.00019 3.13588 -3.11336 -0.00586 -0.00646 3.10105 0.00931 -3.14008 -3.12674 0.00706 0.00416 3.13392 -3.10336 0.02639 -0.01154 3.13390 3.13791 0.00016 0.00484 -3.14060 -3.12481 0.01294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.007320 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.895026e-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 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 5 7 28 11 14 36 4 5 20 21 6 22 23 24 25 8 26 27 9 10 29 30 31 12 32 13 33 12 13 34 35 15 16 17 37 18 38 19 39 19 40 41 1.4638 1.3971 1.0191 1.4251 1.4076 1.0209 1.5445 1.5413 1.1101 1.1095 1.5457 1.1098 1.1098 1.1123 1.1134 1.5439 1.1092 1.1091 1.4272 1.4264 1.1054 1.1064 1.1064 1.4054 1.0977 1.4092 1.0943 1.4224 1.4191 1.0972 1.0945 1.4271 1.4257 1.4086 1.098 1.4104 1.0936 1.4156 1.0963 1.4148 1.0966 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 11 11 14 4 4 4 5 5 20 3 3 3 6 6 22 1 1 1 3 3 24 4 4 4 8 8 26 1 1 9 6 6 6 29 29 30 7 7 12 7 7 13 2 2 12 9 9 11 10 10 11 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 28 28 14 36 36 5 20 21 20 21 21 6 22 23 22 23 23 3 24 25 24 25 25 8 26 27 26 27 27 9 10 10 29 30 31 30 31 31 12 32 32 13 33 33 12 13 13 11 34 34 11 35 35 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 124.0028 117.741 118.1666 128.5321 115.7875 115.6798 112.5596 109.2568 109.4523 109.2578 109.2275 106.9272 113.0852 109.4285 109.4124 109.166 109.1599 106.3667 110.9425 110.1398 110.5961 109.1964 109.2363 106.6224 112.8419 109.1967 109.2078 109.5419 109.521 106.3206 120.3751 121.9326 117.6923 111.4547 111.0308 111.0087 107.777 107.779 107.6205 121.0137 119.5219 119.4568 120.9984 120.1587 118.8328 119.0904 122.8756 117.9572 121.1906 119.4181 119.3896 121.1267 119.1537 119.701 118.5546 122.9507 118.4655 120.7388 119.3546 119.9059 120.1412 119.9364 119.8937 120.6809 119.2856 120.032 121.2527 118.9238 119.82 118.7173 120.6171 120.6652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 7 7 7 28 28 28 5 5 28 28 14 14 36 36 11 11 36 36 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 10 10 1 1 9 9 7 7 32 32 7 7 33 33 2 2 13 13 2 2 12 12 2 2 16 16 2 2 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 11 11 11 11 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 24 25 3 24 25 9 10 9 10 12 13 12 13 15 16 15 16 6 22 23 6 22 23 6 22 23 1 24 25 1 24 25 1 24 25 8 26 27 8 26 27 8 26 27 29 30 31 29 30 31 29 30 31 12 32 12 32 13 33 13 33 11 34 11 34 11 35 11 35 9 34 9 34 10 35 10 35 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 178.8209 57.8001 -59.8013 -4.6923 -125.7132 116.6855 178.4333 -1.5794 1.9604 -178.0523 147.2336 -36.0205 -32.4569 144.289 165.8197 -16.1777 -14.4895 163.513 179.7671 57.8447 -58.3298 -58.6692 179.4084 63.2339 58.1044 -63.8181 -179.9925 179.1196 -59.305 56.9464 57.5564 179.1319 -64.6168 -59.0901 62.4854 178.7367 179.7861 57.7139 -58.1604 -58.1443 179.7835 63.9092 57.7415 -64.3307 179.795 179.9095 -59.9213 59.7527 -58.2127 61.9565 -178.3695 58.0324 178.2016 -62.1244 178.8358 -0.154 -1.152 179.8582 179.9086 1.0777 -0.1038 -178.9347 1.3402 -178.1889 -179.6693 0.8016 1.2036 -177.2187 -179.9503 1.6274 176.6699 -3.8009 -0.2362 179.293 -177.8056 0.6082 -1.0249 177.389 178.0858 -2.23 -0.0076 179.6766 -178.3756 -0.3262 -0.3714 177.678 0.5318 -179.9146 -179.1506 0.4029 0.236 179.5617 -177.8143 1.5115 -0.6637 179.5599 179.7861 0.0097 0.2818 -179.9419 -179.038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610557 0.000000 2.444184 7.944957 0.000000 3.813276 9.038183 1.531834 0.000000 1.442926 6.523235 1.526397 2.545774 0.000000 4.969998 10.414217 2.525991 1.528921 3.896268 0.000000 1.386135 4.224422 3.773268 5.027453 2.495051 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8.969904 3.705249 11.100947 11.943752 9.589436 13.424704 7.623508 14.352180 7.355816 6.695086 4.957780 6.125070 5.313539 2.417759 1.394770 2.789639 0.000000 7.949662 3.705533 9.903760 10.648390 8.410307 12.126817 6.717287 12.995085 6.696185 5.704673 4.499119 5.704375 4.499315 2.417930 2.789824 1.394920 2.415967 0.000000 9.002433 4.200522 11.013830 11.765538 9.500050 13.259389 7.715314 14.120579 7.600789 6.695804 5.259077 6.481407 5.391715 2.792022 2.416135 2.416034 1.394998 1.394857 0.000000 2.666696 8.150381 1.097691 2.159584 2.155667 2.749917 3.988758 4.154281 4.903731 4.785091 6.752256 6.228390 6.135520 9.187148 10.353724 9.237561 11.439451 10.440240 11.478873 0.000000 2.694328 8.212443 1.097717 2.161915 2.154994 2.744861 4.034023 4.169395 4.954641 4.831675 6.811087 6.285783 6.189305 9.150321 10.435228 8.978248 11.440341 10.129198 11.302143 1.758219 0.000000 4.118158 9.054149 2.162274 1.096702 2.776093 2.160477 5.212281 2.765247 6.484710 5.373514 7.727135 7.629847 6.711010 9.730112 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3.919967 2.173124 3.447685 8.463718 8.009535 8.385226 8.822856 5.949103 6.551202 10.643156 10.285340 6.636074 12.171792 11.268073 10.926211 5.744719 4.151700 4.558598 2.342172 3.728886 4.356892 0.000000 10.126992 4.602768 12.357239 13.263890 10.847590 14.756736 8.747065 15.731269 8.343407 7.879396 5.938830 7.032130 6.473798 3.452051 2.167258 3.923205 1.096328 3.433186 2.181544 12.701679 12.621518 13.068205 13.149719 10.610298 10.710837 15.049531 14.980260 10.761804 16.773869 15.677824 15.608397 9.195831 8.422493 6.994086 5.967068 4.655795 2.492376 5.016220 0.000000 8.259727 4.649484 10.063368 10.717135 8.614840 12.189922 7.111807 12.988975 7.242508 6.026974 5.163604 6.377387 4.971252 3.444620 3.910795 2.165078 3.432062 1.096560 2.178786 10.733982 10.191189 10.219165 10.763869 7.988050 8.668282 12.751134 12.296148 9.054522 14.033183 13.070656 12.621888 8.217636 6.221391 6.828066 4.305370 5.473700 5.008819 2.485907 4.344977 0.000000 10.133672 5.361728 12.128370 12.855316 10.625150 14.359345 8.852045 15.193804 8.742567 7.799791 6.379215 7.612974 6.517049 3.955280 3.447463 3.453775 2.186624 2.186468 1.094906 12.677041 12.328874 12.455406 12.804073 10.140300 10.561128 14.828570 14.529967 10.883654 16.253654 15.193831 14.898155 9.688694 8.118825 7.820271 5.819372 5.848034 4.351713 4.350405 2.521890 2.518578 0.000000 1.0961183 0.0961949 0.0899186 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 9774 LenP2D= 30707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.98D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.063045520908 -769.201818549588 -0.138773028680 -769.431141553545 -0.229323003957 -769.428334569664 0.002806983881 -769.447883503441 -0.019548933777 -769.448957831666 -0.001074328225 -769.449020379250 -0.000062547584 -769.449033071790 -0.000012692539 -769.449005739987 0.000027331803 -769.449005578496 0.000000161491 -769.449006027036 -0.000000448540 -769.449006104968 -0.000000077932 -769.449006116214 -0.000000011246 -769.449006116514 -0.000000000300 -769.449006116529 -0.000000000015 -769.449006116513 0.000000000016 -769.449006117 16 7.663779302016e+02 -4.301823590941e+03 1.508729226013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16100012e+00 3.92080907e-01 -9.05192608e-03 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 7 7 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 0.000147093 0.010319909 -0.002812012 -0.015101037 0.020410599 0.005946267 -0.001592981 -0.002098449 0.000157104 -0.001291256 0.009189861 -0.003152843 0.005305681 0.003587887 -0.000711142 -0.001593318 -0.004485001 0.001835653 0.009513733 -0.002894540 -0.000893088 0.006231098 -0.000612552 -0.000321170 -0.000496104 0.009146860 -0.000473207 -0.001697451 -0.011401629 0.002727397 -0.024609866 -0.015139093 -0.002171296 0.006460815 0.010663915 -0.003227176 0.009213332 -0.009463743 0.002208305 0.029395651 0.009751774 -0.000005676 -0.012134166 0.007656895 0.009671508 0.006247378 -0.015173525 -0.013057627 -0.006546695 0.003082375 0.002902703 0.003362498 -0.004180441 -0.004051498 -0.012994592 -0.013019381 -0.001073432 0.001579260 0.005580443 0.005100755 0.001447976 0.001722592 -0.007538705 -0.001592178 -0.006647015 -0.003895410 -0.000883904 -0.002936553 0.007160373 -0.002605998 -0.009643182 -0.004016464 -0.002313309 -0.005386898 0.008357240 0.000647256 0.007301254 0.003387803 0.000328520 0.003488394 -0.007184886 0.003479968 0.002669082 -0.001123828 0.008007358 -0.000749658 -0.000181102 -0.000403802 -0.002826159 0.006617922 -0.000853998 -0.006468479 -0.003354816 0.004085998 0.004992700 -0.001734450 0.005083173 -0.002923229 0.000550601 -0.004358698 0.004528136 -0.002119896 -0.005308355 -0.002589278 0.001147994 -0.002593105 0.004850946 0.003043911 0.001268629 0.005245414 0.004602185 0.005961256 0.003031430 -0.001065901 -0.005376895 0.000818498 0.003775019 0.001282493 -0.004628184 -0.004615969 -0.004701458 -0.004771978 -0.000411144 0.029395651 0.006908138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.460732413406 -769.460747700989 -0.000015287583 -769.460747449994 0.000000250996 -769.460747789746 -0.000000339753 -769.460747803458 -0.000000013711 -769.460747808286 -0.000000004829 -769.460747808339 -0.000000000053 -769.460747808380 -0.000000000041 -769.460747808362 0.000000000018 -769.460747808 9 7.652965771681e+02 -4.269966576401e+03 1.493393755546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 4160749568 MDV= 3782562133 LenX= 3782562133 LenY= 3782506936 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= 27495 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 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 -14.011569 -14.003426 -9.938898 -9.936642 -9.930783 -9.930134 -9.903188 -9.897240 -9.897062 -9.895609 -9.895047 -9.894362 -9.893533 -9.893111 -9.891446 -9.891225 -9.887134 -9.884924 -9.884593 -0.855133 -0.847594 -0.762660 -0.745875 -0.727207 -0.687150 -0.669791 -0.664274 -0.659572 -0.633411 -0.605169 -0.563762 -0.551405 -0.544776 -0.525964 -0.523528 -0.515620 -0.473536 -0.469987 -0.456969 -0.434980 -0.433510 -0.421333 -0.398611 -0.390829 -0.384822 -0.379677 -0.374411 -0.367462 -0.366150 -0.360585 -0.357599 -0.351931 -0.338162 -0.333898 -0.320439 -0.319308 -0.304789 -0.302487 -0.295735 -0.292859 -0.287998 -0.285399 -0.283259 -0.274981 -0.239179 -0.216653 -0.212217 -0.181375 -0.139788 -0.029764 -0.023673 -0.021588 0.009581 0.060514 0.071758 0.079055 0.083504 0.097097 0.102010 0.109212 0.112109 0.121166 0.123379 0.132376 0.137743 0.140612 0.144070 0.148077 0.152451 0.156707 0.158644 0.160504 0.172681 0.174189 0.178047 0.180101 0.184075 0.195561 0.198714 0.201544 0.208438 0.216701 0.224344 0.227868 0.235797 0.236456 0.242041 0.252024 0.270896 0.274140 0.274559 0.280997 0.284745 0.289504 0.296606 0.298414 0.306493 0.309828 0.310978 0.318714 0.328731 0.332123 0.334530 0.340092 0.342744 0.347114 0.360039 0.364706 0.368877 0.378644 0.383078 0.384679 0.391694 0.398009 0.402480 0.405980 0.415008 0.416764 0.418295 0.423295 0.426807 0.431947 0.444511 0.449207 0.451100 0.453350 0.457958 0.476561 0.483643 0.486363 0.497172 0.500692 0.510671 0.525702 0.528241 0.543091 0.569257 0.594820 0.597312 0.618364 0.627357 0.636077 0.640170 0.647938 0.652480 0.665512 0.673796 0.683444 0.709964 0.724943 0.756075 0.830763 0.838517 0.850279 0.879620 0.894008 0.910571 0.919321 0.925398 0.938350 0.939947 0.952003 0.963218 0.977667 0.983714 0.989438 0.994025 0.999978 1.009415 1.025940 1.039797 1.051635 1.072015 1.078050 1.088599 1.104919 1.124725 1.129717 1.140675 1.144273 1.152016 1.166393 1.183991 1.195294 1.202809 1.272541 1.292258 1.321731 1.325490 1.372112 1.444053 1.466541 1.498955 1.530475 1.584503 22.292184 22.337741 22.496328 22.555692 22.562734 22.569235 22.570362 22.587317 22.618463 22.642165 22.648379 22.656669 22.670970 22.684714 22.728048 22.784856 22.792595 31.540886 31.574310 22.045695 22.046340 15.957526 15.957163 15.959007 15.957172 15.957537 15.958398 15.954969 15.958871 15.955166 15.956344 15.954559 15.956202 15.954888 15.955084 15.954944 15.956376 15.957682 1.839102 1.828571 1.521556 1.532249 1.398473 1.497663 1.584694 1.583370 1.626309 1.668549 1.528180 1.366263 1.580575 1.403853 1.491957 1.312272 1.443769 1.194853 1.226936 1.549490 0.866139 1.271795 1.381434 0.927916 1.274450 1.316880 1.317263 1.213634 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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 -0.432149 -0.523297 -0.444364 -0.332670 -0.342508 -0.351578 0.469585 -0.693281 -0.419440 -0.373650 0.459534 -0.437563 -0.398137 0.454484 -0.449879 -0.389023 -0.197608 -0.216438 -0.274977 0.200970 0.207472 0.189557 0.189624 0.207647 0.207606 0.194367 0.195218 0.291548 0.217937 0.210532 0.210666 0.213135 0.238413 0.228476 0.261115 0.288564 0.217169 0.262158 0.219051 0.218151 0.223586 0.00000 1.39399038e+00 4.95247478e-01 6.79446131e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5432 1.2588 0.1727 3.7641 -101.8727 -104.8069 -119.8308 -2.6946 -4.2812 1.6300 6.9641 4.0299 -10.9940 -2.6946 -4.2812 1.6300 -24.8410 36.0733 -3.5608 -38.9132 28.1455 20.5686 -10.9380 2.0000 -12.3164 -20.4728 -13986.5891 -1201.8892 -288.1956 157.1224 -200.1389 118.0605 -10.5307 -1.3887 -20.3838 -2531.8189 -2530.0229 -259.7145 79.5429 6.4323 15.2872 0 -769.4607478 3.281E-9 7.911E-6 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-0.000001750 0.000003662 0.000005124 0.000001310 0.000002989 0.000000927 0.000001331 -0.000000588 0.000000051 0.000001752 -0.000001202 -0.000003356 -0.000006457 0.000005580 -0.000000274 -0.000000493 0.000001369 -0.000000114 -0.000001605 0.000002070 0.000000000 -0.000001187 0.000000719 -0.000000109 -0.000000983 -0.000001278 0.000002914 0.000001963 0.000001020 -0.000001045 0.000002235 -0.000001316 -0.000000505 0.000001566 0.000000839 -0.000002450 0.000006408 -0.000024705 0.000003101 0.000000492 0.000000504 -0.000001380 0.000000101 0.000000366 0.000000373 0.000000534 0.000000252 -0.000000716 -0.000000748 0.000000815 0.000000531 -0.000000712 -0.000000524 232.19529999999992 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000078664 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000078664-Freq.chk nprocshared=8 mem=31GB #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 000078664 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 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000054 0.000016 0.046947 0.012645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.8154738383 234 544 234 69 69 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 41 41 41 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 0 232.19529999999992 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.698016 0.000000 2.476150 8.075620 0.000000 3.855205 9.190460 1.544458 0.000000 1.463843 6.647936 1.541298 2.566604 0.000000 5.054180 10.595536 2.578095 1.545686 3.951350 0.000000 1.397119 4.301241 3.816458 5.080450 2.526306 6.380300 0.000000 6.393339 11.749453 3.956201 2.573972 5.140555 1.543857 7.650946 0.000000 2.450561 3.750791 4.909094 6.303306 3.821564 7.482217 1.427170 8.842990 0.000000 2.468756 3.782300 4.484654 5.447878 2.970400 6.903738 1.426419 7.987257 2.442048 0.000000 4.274534 1.425054 6.655893 7.798976 5.244812 9.185532 2.877527 10.365738 2.463506 2.463162 0.000000 3.738120 2.454568 6.213992 7.537717 4.991302 8.791792 2.465542 10.102781 1.405410 2.814906 1.422375 0.000000 3.753429 2.498005 5.889201 6.844202 4.379415 8.310305 2.467997 9.368743 2.815972 1.409206 1.419086 2.435061 0.000000 6.703341 1.407616 8.973466 9.966879 7.491480 11.423859 5.323868 12.483839 4.970308 4.540811 2.551736 3.744330 3.154152 0.000000 8.026659 2.436873 10.318465 11.308824 8.832285 12.772724 6.635934 13.822730 6.183378 5.869789 3.793284 4.873016 4.466095 1.427088 0.000000 6.711748 2.489389 8.799994 9.665455 7.313449 11.139991 5.422266 12.108519 5.342862 4.464041 3.089040 4.334926 3.202634 1.425689 2.451256 0.000000 9.135001 3.733443 11.341545 12.240197 9.832852 13.731221 7.765538 14.704942 7.423400 6.873332 5.002620 6.152059 5.477030 2.464908 1.408627 2.826920 0.000000 8.010375 3.764322 9.987400 10.748043 8.501578 12.235354 6.762845 13.114957 6.743156 5.724232 4.492718 5.737119 4.508757 2.457856 2.814301 1.410372 2.435172 0.000000 9.142677 4.266893 11.205549 11.996467 9.699040 13.496169 7.835477 14.387636 7.680282 6.825522 5.301338 6.531773 5.508956 2.860378 2.454160 2.461976 1.415552 1.414810 0.000000 2.708914 8.308097 1.110118 2.179135 2.176378 2.811390 4.056569 4.246995 4.970628 4.896948 6.898141 6.319014 6.261483 9.324422 10.617180 9.310560 11.723964 10.561355 11.712525 0.000000 2.720207 8.300766 1.109496 2.181203 2.175522 2.809762 4.055267 4.249383 4.988802 4.868770 6.881578 6.320953 6.234555 9.194657 10.572529 8.971115 11.586062 10.154758 11.411415 1.783412 0.000000 4.153155 9.175671 2.181089 1.109757 2.794672 2.178765 5.244007 2.801001 6.535498 5.419043 7.816122 7.686124 6.772036 9.820448 11.186655 9.365050 12.020587 10.355822 11.653086 3.095840 2.536939 0.000000 4.146406 9.185199 2.180906 1.109790 2.798262 2.178710 5.246666 2.797744 6.522067 5.448178 7.833342 7.685647 6.800753 9.945358 11.232529 9.693911 12.157453 10.758295 11.951920 2.530159 3.096977 1.776875 0.000000 2.121589 6.627270 2.177169 2.802816 1.112253 4.241032 2.837245 5.263586 4.185978 2.921922 5.269425 5.207193 4.269721 7.296423 8.677167 6.912176 9.560517 8.001420 9.273243 3.093590 2.519502 2.571094 3.138276 0.000000 2.128167 6.648715 2.178520 2.785134 1.113374 4.232082 2.857647 5.244579 4.187771 2.974340 5.304440 5.225324 4.314966 7.467254 8.739416 7.351334 9.732205 8.512580 9.643285 2.535956 3.094072 3.103486 2.555216 1.784714 0.000000 5.170459 10.775334 2.802877 2.178735 4.239456 1.109179 6.526384 2.181597 7.521251 7.180206 9.363661 8.865769 8.580395 11.703581 13.017819 11.549353 14.051613 12.710361 13.922663 2.578962 3.128782 3.092988 2.533545 4.776259 4.430228 0.000000 5.179609 10.769990 2.806525 2.178820 4.239488 1.109101 6.527584 2.181268 7.536992 7.160279 9.352156 8.869951 8.559758 11.599960 12.980506 11.276742 13.935289 12.373185 13.668611 3.139674 2.581417 2.530874 3.092994 4.426130 4.768599 1.775325 0.000000 1.019126 6.228473 2.548207 4.075232 2.137822 5.024052 2.082010 6.477998 2.621310 3.373047 4.832643 4.020523 4.548099 7.332622 8.625388 7.435914 9.791831 8.768264 9.870684 2.493917 2.565523 4.526712 4.485236 2.896816 2.858755 4.992790 5.034877 0.000000 7.248563 12.723321 4.774945 3.537168 6.081185 2.203104 8.555757 1.105354 9.682899 8.984422 11.325311 10.983188 10.378223 13.495035 14.840554 13.137104 15.745432 14.159903 15.439604 4.936449 4.936531 3.816249 3.814631 6.251110 6.237097 2.529154 2.527655 7.219832 0.000000 6.609651 11.786192 4.279466 2.842082 5.299702 2.198564 7.800880 1.106424 9.036572 8.029239 10.432077 10.251445 9.379131 12.508773 13.802482 12.174051 14.678929 13.166537 14.393748 4.466197 4.813829 3.166476 2.612561 5.491062 5.167748 2.547383 3.108131 6.775840 1.786833 0.000000 6.615081 11.778993 4.280407 2.840400 5.297727 2.198240 7.799907 1.106366 9.047952 8.009002 10.419469 10.253127 9.357759 12.408870 13.764635 11.911676 14.564407 12.836797 14.144080 4.812717 4.474220 2.614240 3.159056 5.185278 5.460142 3.108177 2.547763 6.805678 1.786808 1.785868 0.000000 2.686193 4.620451 4.939626 6.436070 4.149351 7.441756 2.187582 8.888032 1.097656 3.441240 3.451384 2.167320 3.913567 5.888812 7.039201 6.318608 8.311077 7.714370 8.623016 4.844867 4.885445 6.779224 6.749084 4.653080 4.637787 7.376084 7.408515 2.417948 9.637086 9.150360 9.175152 0.000000 2.725786 4.656300 4.170978 4.859587 2.640612 6.379692 2.191046 7.313423 3.442367 1.094329 3.443187 3.909019 2.161209 5.223940 6.531397 4.948150 7.408450 6.063979 7.218915 4.718992 4.680072 4.721203 4.765177 2.389284 2.457222 6.753708 6.724001 3.735686 8.356107 7.294355 7.264212 4.359013 0.000000 4.614794 2.670378 7.074584 8.462729 5.952704 9.645898 3.453561 11.008118 2.166543 3.911971 2.181471 1.097219 3.431927 3.972142 4.892703 4.758087 6.208756 6.104108 6.742299 7.099124 7.104092 8.651827 8.648169 6.211224 6.228380 9.662644 9.670104 4.719133 11.847520 11.187770 11.192409 2.484167 5.006124 0.000000 4.630321 2.745997 6.553019 7.328861 5.013090 8.844294 3.451042 9.774002 3.909726 2.164834 2.179640 3.431644 1.094491 2.936281 4.152146 2.762369 4.970661 3.886498 4.874365 6.993681 6.966736 7.159902 7.191160 4.770366 4.809128 9.179006 9.155947 5.500963 10.823416 9.714377 9.689922 5.007259 2.470288 4.343679 0.000000 6.176462 1.020909 8.606755 9.795100 7.238121 11.155350 4.805412 12.362827 4.019728 4.496075 2.082991 2.649351 3.318355 2.066181 2.568340 3.358847 3.965691 4.512360 4.772626 8.725870 8.831605 9.869956 9.778137 7.338354 7.225800 11.248954 11.331909 6.588234 13.308975 12.389171 12.462796 4.729706 5.430805 2.496059 3.650379 0.000000 8.298278 2.653279 10.649982 11.705942 9.195856 13.141912 6.906481 14.241340 6.304986 6.278587 4.055332 4.950413 4.909147 2.185997 1.098036 3.446905 2.175369 3.912310 3.446595 10.840420 10.931817 11.680646 11.598837 9.165607 9.066573 13.299426 13.373276 8.818948 15.240097 14.194721 14.261967 7.072546 7.017985 4.805227 4.728738 2.354298 0.000000 5.887170 2.747005 7.885669 8.730296 6.426967 10.188257 4.677953 11.152842 4.758950 3.718374 2.815199 3.970407 2.656124 2.187378 3.446590 1.093582 3.919967 2.173124 3.447685 8.463719 8.009535 8.385227 8.822856 5.949103 6.551203 10.643156 10.285341 6.636075 12.171792 11.268074 10.926211 5.744719 4.151701 4.558598 2.342172 3.728887 4.356892 0.000000 10.126992 4.602767 12.357239 13.263890 10.847589 14.756735 8.747065 15.731268 8.343407 7.879396 5.938830 7.032130 6.473798 3.452050 2.167258 3.923205 1.096327 3.433186 2.181544 12.701679 12.621518 13.068205 13.149719 10.610297 10.710837 15.049531 14.980260 10.761804 16.773868 15.677824 15.608397 9.195830 8.422493 6.994086 5.967068 4.655795 2.492376 5.016219 0.000000 8.259727 4.649483 10.063368 10.717135 8.614839 12.189922 7.111807 12.988975 7.242508 6.026974 5.163603 6.377387 4.971252 3.444620 3.910794 2.165079 3.432062 1.096560 2.178786 10.733983 10.191189 10.219165 10.763869 7.988050 8.668282 12.751134 12.296148 9.054523 14.033183 13.070656 12.621888 8.217636 6.221392 6.828066 4.305371 5.473700 5.008819 2.485907 4.344977 0.000000 10.133672 5.361727 12.128370 12.855316 10.625149 14.359344 8.852044 15.193804 8.742567 7.799791 6.379215 7.612974 6.517048 3.955279 3.447462 3.453775 2.186624 2.186467 1.094906 12.677042 12.328874 12.455406 12.804072 10.140300 10.561128 14.828569 14.529966 10.883654 16.253653 15.193831 14.898155 9.688694 8.118825 7.820271 5.819372 5.848034 4.351713 4.350404 2.521890 2.518577 0.000000 C17H22N2 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 0 232.19529999999992 AuxInfo=1/0/N:8,6,4,19,17,18,3,15,16,9,10,12,13,5,7,14,11,1,2/E:(5,6)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3/rA:41NNCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s1;s6;s7;s7;s2;s9s11;s10s11;s2;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s5;s6;s6;s1;s8;s8;s8;s9;s10;s12;s13;s2;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0961183 0.0961949 0.0899186 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= 12561 NPrTT= 63300 LenC2= 9774 LenP2D= 30707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.98D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -769.101159187553 -769.222991521740 -0.121832334186 -769.431186919319 -0.208195397580 -769.428547876553 0.002639042767 -769.459451980496 -0.030904103943 -769.460538580230 -0.001086599735 -769.460649128648 -0.000110548418 -769.460670428367 -0.000021299719 -769.460752263362 -0.000081834995 -769.460751993738 0.000000269624 -769.460752507496 -0.000000513758 -769.460752548117 -0.000000040621 -769.460752559302 -0.000000011185 -769.460752559595 -0.000000000293 -769.460752559666 -0.000000000071 -769.460752559650 0.000000000016 -769.460752560 16 7.652965760573e+02 -4.269966506599e+03 1.493393704144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 4160749568 MDV= 3782561741 LenX= 3782561741 LenY= 3782506544 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502208. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 7.15D+02 2.05D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.47D+02 2.47D+00. 123 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 5.07D-01 6.50D-02. 123 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.08D-04 1.21D-03. 65 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.68D-08 1.79D-05. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.62D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.10D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 565 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.036 -26.090 193.008 -11.564 -3.029 117.640 542.718 -51.387 387.295 -33.486 -8.257 203.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1884.600S 2017-06-12T14:27:28.000+02:00 -14.01157 -14.00343 -9.93890 -9.93664 -9.93078 -9.93014 -9.90319 -9.89724 -9.89706 -9.89561 -9.89505 -9.89436 -9.89353 -9.89311 -9.89145 -9.89122 -9.88713 -9.88492 -9.88459 -0.85513 -0.84759 -0.76266 -0.74588 -0.72721 -0.68715 -0.66979 -0.66427 -0.65957 -0.63341 -0.60517 -0.56376 -0.55141 -0.54478 -0.52596 -0.52353 -0.51562 -0.47354 -0.46999 -0.45697 -0.43498 -0.43351 -0.42133 -0.39861 -0.39083 -0.38482 -0.37968 -0.37441 -0.36746 -0.36615 -0.36059 -0.35760 -0.35193 -0.33816 -0.33390 -0.32044 -0.31931 -0.30479 -0.30249 -0.29574 -0.29286 -0.28800 -0.28540 -0.28326 -0.27498 -0.23918 -0.21665 -0.21222 -0.18138 -0.13979 -0.02976 -0.02367 -0.02159 0.00958 0.06051 0.07176 0.07905 0.08350 0.09709 0.10201 0.10922 0.11211 0.12116 0.12338 0.13237 0.13774 0.14061 0.14407 0.14808 0.15245 0.15670 0.15864 0.16050 0.17268 0.17419 0.17805 0.18010 0.18407 0.19556 0.19871 0.20154 0.20844 0.21670 0.22434 0.22787 0.23580 0.23646 0.24204 0.25203 0.27090 0.27414 0.27456 0.28100 0.28474 0.28952 0.29661 0.29841 0.30649 0.30982 0.31098 0.31871 0.32873 0.33212 0.33453 0.34010 0.34274 0.34711 0.36004 0.36471 0.36888 0.37864 0.38308 0.38468 0.39170 0.39801 0.40248 0.40599 0.41500 0.41677 0.41829 0.42329 0.42680 0.43195 0.44452 0.44920 0.45110 0.45336 0.45796 0.47656 0.48365 0.48636 0.49718 0.50069 0.51067 0.52570 0.52825 0.54309 0.56926 0.59482 0.59731 0.61836 0.62736 0.63608 0.64017 0.64793 0.65245 0.66552 0.67379 0.68343 0.70996 0.72494 0.75607 0.83076 0.83852 0.85028 0.87962 0.89401 0.91057 0.91932 0.92540 0.93835 0.93995 0.95200 0.96323 0.97767 0.98373 0.98944 0.99402 0.99997 1.00942 1.02592 1.03980 1.05162 1.07201 1.07805 1.08860 1.10492 1.12473 1.12972 1.14069 1.14427 1.15202 1.16639 1.18399 1.19529 1.20281 1.27255 1.29226 1.32173 1.32549 1.37211 1.44405 1.46655 1.49895 1.53048 1.58451 22.29218 22.33774 22.49633 22.55569 22.56273 22.56924 22.57036 22.58732 22.61846 22.64216 22.64838 22.65667 22.67097 22.68471 22.72805 22.78486 22.79259 31.54088 31.57431 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 N N 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 -0.432132 -0.523318 -0.444362 -0.332686 -0.342557 -0.351571 0.469577 -0.693296 -0.419397 -0.373655 0.459486 -0.437528 -0.398115 0.454571 -0.449896 -0.389074 -0.197619 -0.216411 -0.274966 0.200973 0.207474 0.189565 0.189630 0.207656 0.207606 0.194368 0.195218 0.291555 0.217940 0.210535 0.210670 0.213126 0.238404 0.228465 0.261106 0.288566 0.217161 0.262156 0.219055 0.218136 0.223581 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 N N C C C C C C C C C C C C C C C C C -0.140577 -0.234752 -0.035915 0.046509 0.072705 0.038015 0.469577 -0.054151 -0.206270 -0.135251 0.459486 -0.209063 -0.137009 0.454571 -0.232735 -0.126917 0.021436 0.001725 -0.051384 0.00000 -1.38580719e+00 5.19950667e-01 -4.61572076e-02 3.49036001e+02 -2.60903748e+01 1.93007605e+02 -1.15641509e+01 -3.02938665e+00 1.17640002e+02 -6.1962 -4.6605 0.0004 0.0012 0.0014 3.1378 21.3079 29.2195 37.4109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2741 29.2046 37.2008 46.5479 53.6482 68.7693 97.8916 105.9227 138.8950 152.7427 173.8001 193.4566 209.3541 229.4146 266.3241 290.2243 309.5716 337.0033 366.6107 407.4579 413.0181 438.6767 447.3985 488.7438 501.9098 509.9382 570.2854 609.4532 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