Gaussian 09 GINC-KIMIK2026 CBGUSER 000028635 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4707.inp" -scrdir="/scratch/" chk=000028635.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028635 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 10 13 13 5 8 9 19 42 43 6 20 21 7 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 1.4214 1.3618 1.2212 1.4583 1.4639 1.4639 1.4105 1.0112 1.0114 1.5277 1.0979 1.0948 1.5278 1.0935 1.0972 1.5231 1.0972 1.0973 1.5192 1.0972 1.0926 1.5192 1.0974 1.0949 1.0966 1.0965 1.0955 1.0944 1.0961 1.0955 1.0944 1.096 1.4848 1.3799 1.38 1.395 1.0858 1.395 1.0859 1.3949 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 5 5 8 19 19 42 3 3 3 6 6 20 5 5 5 7 7 22 6 6 6 10 10 24 3 3 3 11 11 26 3 3 3 12 12 28 1 1 1 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 42 43 43 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 116.0643 110.6091 110.6064 110.2942 120.0306 120.038 119.9303 110.322 111.3673 111.4069 110.1004 105.9391 107.5317 111.1843 112.0995 110.3065 105.5501 109.784 107.755 111.6484 110.2818 110.4201 109.2812 109.1681 105.8673 111.1836 112.113 111.5281 109.9417 103.97 107.7492 111.1913 111.9444 110.5936 109.5773 105.657 107.6269 109.817 109.2373 109.2251 109.8637 109.7949 108.8821 111.8048 112.4872 109.594 108.9918 107.2656 106.4269 111.8852 112.5474 109.4493 109.132 107.1965 106.3449 125.9625 110.7748 123.2627 118.9029 118.9025 122.1946 118.9026 121.7712 119.326 118.8979 122.5259 118.5705 119.9991 119.3068 120.6941 120.0041 119.3149 120.6806 120.0107 119.9876 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 42 42 43 43 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 10 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 7 30 31 2 14 6 20 21 6 20 21 11 26 27 11 26 27 12 28 29 12 28 29 17 18 17 18 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4 17 -179.9931 -59.4434 59.5493 -0.012 -179.9456 -60.009 62.5672 -177.3789 177.4923 -59.9315 60.1224 177.3179 -59.1578 61.774 -60.0013 63.523 -175.5452 -57.3214 65.6115 -174.379 179.9962 -57.0709 62.9386 -0.2262 179.8424 -179.8367 0.2319 -179.6383 62.4782 -57.6008 57.0455 -60.8381 179.083 -58.938 -176.8215 63.0995 -178.276 60.0274 -56.6271 -56.496 -178.1927 65.1528 59.3837 -62.313 -178.9675 -179.1667 60.6634 -59.0548 -56.8937 -177.0636 63.2181 58.4637 -61.7063 178.5755 -48.1954 74.8268 -166.9941 -172.9507 -49.9285 68.2506 71.9341 -165.0437 -46.8646 -47.5099 75.8029 -166.1783 -171.7931 -48.4802 69.5385 72.5196 -164.1675 -46.1488 149.9387 -30.1143 -29.9969 149.95 179.9476 -0.2502 0.0025 179.8046 -179.9376 -0.817 0.0075 179.1281 -0.0084 179.9687 -179.8154 0.1616 -0.0116 179.7961 -179.1674 0.6403 -179.9271 0.0043 0.0961 -179.9725 179.9372 0.0059 0.1322 -179.7992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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= 10215 LenP2D= 31767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00208 0.00330 0.00429 0.00465 0.00518 0.00689 0.00800 0.00933 0.01194 0.01543 0.01553 0.01913 0.01980 0.02154 0.02157 0.02162 0.02199 0.02242 0.02276 0.02318 0.02374 0.02529 0.03642 0.03698 0.04539 0.04573 0.04840 0.04885 0.04924 0.05424 0.05524 0.05547 0.05579 0.05591 0.05653 0.05671 0.05716 0.05741 0.06181 0.08188 0.08310 0.09528 0.09571 0.09634 0.11252 0.12071 0.12088 0.12912 0.12985 0.13005 0.13628 0.15548 0.15887 0.15960 0.15999 0.16000 0.16001 0.16002 0.16007 0.16008 0.16051 0.16061 0.16183 0.19739 0.20007 0.21513 0.21743 0.21995 0.22105 0.22798 0.23165 0.23742 0.24455 0.24814 0.25002 0.25032 0.25192 0.27628 0.27855 0.29778 0.30074 0.30372 0.30868 0.31313 0.32787 0.33889 0.33974 0.33999 0.34003 0.34031 0.34059 0.34092 0.34118 0.34134 0.34172 0.34191 0.34276 0.34287 0.34376 0.34424 0.34647 0.34766 0.35134 0.35156 0.35267 0.35301 0.35757 0.37708 0.39226 0.40071 0.42432 0.43386 0.43859 0.45591 0.45734 0.45761 0.46481 0.47543 0.48774 0.49826 0.51961 0.92659 RFO step: Lambda=-3.66722156D-08. 1 2 3 0.00206179 0.00000243 0.00000000 0.00000139 0.00000003 0.00000003 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 A74 A75 A76 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 2.81316 2.65746 2.38147 2.80849 2.81341 2.81167 2.62833 1.92006 1.92004 2.91795 2.11856 2.09013 2.92246 2.09516 2.09189 2.88901 2.09319 2.09311 2.91191 2.11785 2.08908 2.91224 2.11786 2.08848 2.09028 2.09055 2.08576 2.08848 2.09052 2.08595 2.08865 2.09071 2.79579 2.68669 2.68678 2.64868 2.06979 2.65112 2.06677 2.70006 2.07261 2.69958 2.07284 2.01792 1.96197 1.97012 1.96579 2.10964 2.11027 2.06327 1.96949 1.94667 1.89038 1.90966 1.88847 1.85457 1.95620 1.91844 1.88831 1.91131 1.92929 1.85761 1.94745 1.91964 1.92214 1.90377 1.90307 1.86583 1.97261 1.94254 1.88097 1.91620 1.89240 1.85428 1.97088 1.94514 1.88072 1.91617 1.89068 1.85545 1.86850 1.89857 1.89616 1.95833 1.95751 1.88330 1.91965 1.95474 1.92807 1.88303 1.89935 1.87736 1.91962 1.95467 1.92883 1.88267 1.89901 1.87738 2.13087 1.95913 2.19319 2.06940 2.14129 2.07250 2.11149 2.06437 2.10733 2.10782 2.07576 2.09961 2.09958 2.09608 2.08753 2.10226 2.09504 2.08588 2.10496 2.10549 2.07273 -3.09594 -0.97612 1.06978 0.00992 -3.13123 -1.39416 0.76383 2.79875 2.64204 -1.48317 0.55176 2.70118 -1.41620 0.61043 -1.33275 0.83305 2.85968 -1.32395 0.84253 2.87184 2.71422 -1.40249 0.62683 -0.00125 3.13960 -3.13809 0.00277 3.12901 0.99920 -1.02255 0.95071 -1.17910 3.08234 -1.06280 3.09057 1.06883 -3.14035 1.02766 -1.02436 -1.00647 -3.12164 1.10952 1.03476 -1.08042 -3.13244 -3.12782 1.07366 -1.04957 -1.00344 -3.08514 1.07481 1.02832 -1.05338 3.10658 -1.00852 1.08528 -3.10555 3.09450 -1.09488 0.99747 1.07566 -3.11372 -1.02137 -1.01805 1.07523 -3.11511 3.08286 -1.10705 0.98580 1.06360 -3.12631 -1.03346 -3.13340 0.01036 0.00865 -3.13077 -3.13944 0.00155 0.00007 3.14106 3.13867 -0.00221 -0.00075 3.14155 0.00066 3.14136 -3.14031 0.00039 0.00068 -3.14029 3.14156 0.00059 3.14014 -0.00073 -0.00057 -3.14143 -3.14081 0.00006 0.00017 3.14103 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 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0.00014 0.00020 0.00017 0.00068 0.00056 0.00057 0.00060 0.00047 0.00049 0.00059 0.00046 0.00048 -0.00043 -0.00043 -0.00041 -0.00051 -0.00051 -0.00049 -0.00050 -0.00050 -0.00048 -0.00019 -0.00020 -0.00019 -0.00013 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00007 -0.00012 -0.00003 -0.00007 -0.00001 0.00002 0.00003 0.00006 -0.00003 0.00009 -0.00007 0.00005 0.00003 -0.00005 0.00000 -0.00008 0.00005 0.00009 -0.00007 -0.00004 -0.00007 -0.00005 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00010 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00007 0.00004 0.00029 -0.00005 0.00001 0.00000 -0.00001 -0.00025 -0.00004 0.00007 -0.00007 0.00028 0.00005 0.00020 -0.00029 0.00000 0.00016 -0.00005 -0.00003 -0.00004 -0.00010 0.00011 0.00004 -0.00003 0.00001 -0.00014 -0.00005 0.00001 0.00009 0.00005 0.00007 0.00005 0.00008 -0.00013 -0.00001 0.00007 -0.00006 0.00005 0.00012 -0.00013 0.00006 -0.00011 0.00001 -0.00007 -0.00002 0.00006 -0.00001 -0.00003 0.00007 0.00006 -0.00005 0.00001 0.00002 -0.00007 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00314 0.00331 0.00331 0.00005 0.00010 -0.00099 -0.00130 -0.00123 -0.00120 -0.00151 -0.00144 -0.00016 -0.00020 -0.00014 0.00023 0.00019 0.00025 0.00050 0.00058 0.00048 0.00024 0.00033 0.00022 -0.00020 -0.00021 -0.00016 -0.00017 0.00016 0.00003 0.00023 0.00045 0.00032 0.00052 0.00028 0.00015 0.00035 0.00044 0.00048 0.00046 0.00031 0.00035 0.00033 0.00034 0.00038 0.00036 0.00043 0.00021 0.00023 0.00031 0.00009 0.00011 0.00033 0.00011 0.00013 -0.00042 -0.00049 -0.00038 -0.00031 -0.00038 -0.00027 -0.00046 -0.00053 -0.00042 0.00018 0.00022 0.00023 0.00005 0.00009 0.00010 0.00010 0.00013 0.00014 0.00002 0.00003 0.00007 0.00009 0.00002 0.00004 0.00001 0.00003 -0.00007 0.00003 -0.00005 0.00004 0.00004 -0.00001 0.00001 -0.00003 0.00005 0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 2.81319 2.65745 2.38148 2.80859 2.81348 2.81166 2.62833 1.92006 1.92004 2.91795 2.11846 2.09010 2.92242 2.09516 2.09189 2.88899 2.09319 2.09310 2.91190 2.11779 2.08913 2.91221 2.11786 2.08850 2.09026 2.09057 2.08577 2.08847 2.09050 2.08597 2.08865 2.09069 2.79580 2.68671 2.68678 2.64866 2.06978 2.65112 2.06677 2.70007 2.07261 2.69958 2.07284 2.01799 1.96201 1.97041 1.96573 2.10965 2.11027 2.06326 1.96924 1.94663 1.89045 1.90959 1.88875 1.85462 1.95640 1.91815 1.88831 1.91147 1.92924 1.85758 1.94741 1.91955 1.92225 1.90381 1.90304 1.86584 1.97246 1.94248 1.88098 1.91629 1.89244 1.85435 1.97093 1.94521 1.88059 1.91616 1.89074 1.85538 1.86855 1.89869 1.89602 1.95840 1.95740 1.88331 1.91959 1.95472 1.92813 1.88302 1.89932 1.87743 1.91968 1.95462 1.92884 1.88269 1.89893 1.87742 2.13086 1.95916 2.19317 2.06940 2.14131 2.07247 2.11150 2.06435 2.10734 2.10783 2.07575 2.09960 2.09959 2.09608 2.08752 2.10227 2.09503 2.08588 2.10498 2.10550 2.07271 -3.09281 -0.97281 1.07309 0.00997 -3.13113 -1.39515 0.76252 2.79753 2.64084 -1.48468 0.55033 2.70102 -1.41640 0.61029 -1.33252 0.83324 2.85993 -1.32345 0.84311 2.87232 2.71447 -1.40216 0.62704 -0.00145 3.13939 -3.13824 0.00260 3.12917 0.99923 -1.02232 0.95116 -1.17878 3.08285 -1.06252 3.09072 1.06917 -3.13991 1.02814 -1.02390 -1.00616 -3.12129 1.10985 1.03510 -1.08004 -3.13208 -3.12740 1.07388 -1.04934 -1.00313 -3.08505 1.07493 1.02865 -1.05327 3.10671 -1.00894 1.08479 -3.10593 3.09419 -1.09526 0.99720 1.07520 -3.11426 -1.02179 -1.01787 1.07544 -3.11488 3.08291 -1.10696 0.98590 1.06369 -3.12618 -1.03332 -3.13338 0.01039 0.00873 -3.13069 -3.13942 0.00159 0.00008 3.14109 3.13861 -0.00218 -0.00080 3.14159 0.00070 3.14136 -3.14030 0.00036 0.00074 -3.14024 3.14152 0.00054 3.14009 -0.00076 -0.00057 -3.14143 -3.14080 0.00005 0.00018 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009366 0.002062 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.380743e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 10 13 13 5 8 9 19 42 43 6 20 21 7 22 23 10 24 25 11 26 27 12 28 29 30 31 32 33 34 35 36 37 14 15 16 17 38 18 39 19 40 19 41 1.4887 1.4063 1.2602 1.4862 1.4888 1.4879 1.3909 1.0161 1.016 1.5441 1.1211 1.106 1.5465 1.1087 1.107 1.5288 1.1077 1.1076 1.5409 1.1207 1.1055 1.5411 1.1207 1.1052 1.1061 1.1063 1.1037 1.1052 1.1063 1.1038 1.1053 1.1064 1.4795 1.4217 1.4218 1.4016 1.0953 1.4029 1.0937 1.4288 1.0968 1.4286 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 5 5 8 19 19 42 3 3 3 6 6 20 5 5 5 7 7 22 6 6 6 10 10 24 3 3 3 11 11 26 3 3 3 12 12 28 1 1 1 7 7 30 8 8 8 32 32 33 9 9 9 35 35 36 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 8 9 9 42 43 43 6 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 14 14 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18 115.6181 112.4126 112.8796 112.6313 120.8733 120.9095 118.2167 112.8435 111.5359 108.311 109.4155 108.2016 106.2591 112.0823 109.9187 108.1923 109.5102 110.5402 106.4335 111.5807 109.9873 110.1303 109.0779 109.0376 106.9044 113.0222 111.2992 107.7714 109.7901 108.4263 106.2424 112.9233 111.448 107.7572 109.7886 108.3279 106.3093 107.0572 108.7803 108.6417 112.2042 112.1568 107.9053 109.9881 111.9983 110.4705 107.8896 108.8247 107.5647 109.986 111.9943 110.5136 107.8689 108.805 107.5662 122.0898 112.2499 125.6604 118.5679 122.6867 118.7453 120.9793 118.2794 120.7413 120.7692 118.9322 120.2987 120.297 120.0964 119.6066 120.4506 120.0371 119.5123 120.6056 120.6358 118.7586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 42 42 43 43 3 3 3 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 1 1 2 2 13 13 16 16 13 13 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 10 13 13 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 7 30 31 2 14 6 20 21 6 20 21 11 26 27 11 26 27 12 28 29 12 28 29 17 18 17 18 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 1 30 31 1 30 31 1 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 4 18 4 18 4 17 4 -177.3845 -55.9275 61.2937 0.5686 -179.4062 -79.8792 43.764 160.3567 151.3777 -84.9791 31.6136 154.7665 -81.1422 34.975 -76.3609 47.7304 163.8476 -75.8566 48.2731 164.5444 155.5136 -80.3567 35.9146 -0.0715 179.8861 -179.799 0.1585 179.2792 57.2498 -58.5878 54.4719 -67.5575 176.605 -60.8937 177.0768 61.2393 -179.9287 58.8807 -58.6914 -57.6663 -178.8569 63.571 59.2873 -61.9033 -179.4754 -179.211 61.5165 -60.1357 -57.493 -176.7655 61.5823 58.9185 -60.354 177.9939 -57.784 62.1821 -177.9351 177.3018 -62.7321 57.1508 61.6307 -178.4032 -58.5203 -58.3299 61.606 -178.4827 176.6346 -63.4295 56.4819 60.9396 -179.1245 -59.2131 -179.5304 0.5936 0.4959 -179.3801 -179.8766 0.0888 0.0043 179.9698 179.8328 -0.1268 -0.043 179.9975 0.0379 179.9869 -179.9267 0.0223 0.0392 -179.9254 179.9982 0.0336 179.9168 -0.0416 -0.0324 -179.9907 -179.9551 0.0033 0.0097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302037 0.000000 6.177689 7.570292 0.000000 6.268810 6.405992 12.216906 0.000000 4.930816 6.577894 1.458298 10.826131 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5.106820 3.980637 4.866688 6.230767 4.769988 7.261418 6.048157 7.202327 3.088360 2.578539 3.101580 2.548350 0.000000 2.645180 4.604086 4.188174 8.477398 2.805945 2.190327 1.107626 4.626151 5.258330 2.160732 5.992416 5.816898 3.963121 4.865476 6.212741 4.803751 7.254020 6.084905 7.218451 2.544423 3.148985 2.546937 3.110683 1.779679 0.000000 7.382889 8.779141 2.164405 13.397674 2.932605 3.929127 5.088955 1.120717 2.672133 6.249346 2.190849 4.186542 8.570219 9.702269 10.968407 9.745111 12.109024 11.008267 12.147343 2.707805 3.756981 3.692953 4.524772 5.611047 4.941757 0.000000 6.144757 7.244821 2.107915 12.346795 2.520187 2.774276 4.017215 1.105491 3.394926 4.884341 2.161807 4.620040 7.195012 8.438257 9.618007 8.689357 10.837071 10.018625 11.038776 2.565224 3.599021 2.165063 3.365722 4.780741 4.013388 1.780783 0.000000 7.544992 9.307462 2.165464 13.311151 2.681371 4.192493 5.156161 2.932545 1.120721 6.579585 3.882329 2.190985 8.884591 9.874009 11.243316 9.677252 12.283630 10.861627 12.128900 2.786533 2.600304 4.660442 4.523740 5.122972 5.217961 2.717944 3.779745 0.000000 8.340885 9.780575 2.106701 14.447745 3.396181 4.611804 5.924362 2.530396 1.105177 7.149116 2.724346 2.160445 9.576014 10.731712 12.031849 10.741546 13.183802 12.012456 13.195234 3.814413 3.597237 4.838556 4.681613 6.061979 6.162136 2.632396 3.606124 1.781316 0.000000 2.121294 2.636625 5.256271 8.241584 4.268005 2.835592 2.199746 5.492301 6.612838 1.106131 6.430977 7.046416 2.689407 4.070967 5.091616 4.757524 6.399476 6.136064 6.864997 4.450857 4.791446 2.606682 3.188739 3.100999 2.532130 6.159091 4.626948 6.939220 7.360414 0.000000 2.119622 2.715003 5.250427 8.236483 4.260695 2.823988 2.199266 5.911952 6.428205 1.106273 6.782498 6.460868 2.726507 4.086707 5.126479 4.739754 6.422148 6.116486 6.864184 4.780653 4.431188 3.140795 2.624989 2.540068 3.100650 6.701649 5.298124 6.861614 7.265898 1.788797 0.000000 7.751736 8.470753 2.773130 14.156503 3.969559 4.143192 5.664889 2.180685 3.597765 6.309995 1.103738 4.423139 8.670337 10.050078 11.139663 10.474760 12.450670 11.857328 12.801125 4.541941 4.757509 3.690519 4.041764 6.271455 6.041822 3.106815 2.506836 4.487420 3.279341 6.094741 6.307133 0.000000 8.807254 9.848521 2.837982 15.131980 4.279773 5.023284 6.509455 2.207177 2.939170 7.453185 1.105175 3.973386 9.880621 11.175815 12.366076 11.413718 13.616723 12.754515 13.816931 4.668439 4.913643 4.780398 5.070542 6.966074 6.740635 2.573140 3.099769 3.664636 2.153205 7.360229 7.554351 1.785797 0.000000 8.530994 9.363794 3.477108 14.790367 4.613087 5.028730 6.425998 2.188727 4.144456 7.182269 1.106253 5.369015 9.488902 10.802937 11.913908 11.143123 13.181439 12.486534 13.466499 4.778760 5.525109 4.419558 5.275186 7.127626 6.505591 2.514733 2.494927 4.704094 3.630522 6.834770 7.418069 1.797223 1.784133 0.000000 7.768307 9.059276 2.775030 13.797826 3.596253 4.363047 5.572015 3.980890 2.180887 6.593613 4.152145 1.103839 8.910160 10.069096 11.309297 10.155098 12.467041 11.425484 12.540306 4.518910 3.308922 4.935122 3.889360 5.425587 6.204750 4.579808 4.742183 3.106788 2.500762 7.049250 6.359160 4.020459 3.817868 5.250823 0.000000 6.879052 8.515922 2.831338 12.573683 2.929166 3.900909 4.726022 4.277999 2.207353 5.944735 5.017400 1.105267 8.132764 9.119599 10.435340 8.993876 11.479971 10.180952 11.383515 3.709123 2.157893 4.757644 3.662344 4.316551 5.261991 4.672186 4.900997 2.577822 3.098830 6.591620 5.854142 5.069137 4.864789 6.078163 1.785718 0.000000 8.582630 10.185030 3.475948 14.308184 4.139475 5.317320 6.326738 4.621708 2.189506 7.580354 5.009721 1.106354 9.846493 10.861580 12.184014 10.722878 13.238676 11.901161 13.127794 4.756481 3.620388 5.983258 5.117382 6.023260 6.754396 4.817311 5.525605 2.511335 2.498625 8.118436 7.510169 5.229671 4.475534 6.026914 1.797167 1.784305 0.000000 4.049836 2.563385 10.108905 4.621021 8.931399 7.584832 6.396813 10.512499 11.320865 5.044257 11.451163 11.437710 2.669211 2.167140 1.095283 3.431710 2.175689 3.918605 3.453336 9.044167 9.090583 7.623043 7.684330 6.609714 6.573287 11.123408 9.658251 11.551444 12.191969 5.042058 5.099518 11.019850 12.361876 11.842310 11.428745 10.711020 12.441876 0.000000 2.417103 4.023902 7.942909 4.616790 6.489422 5.715824 4.170706 8.581778 8.821926 3.824200 9.903559 8.957729 2.764902 2.173052 3.434764 1.093690 3.920933 2.170832 3.451007 6.327224 6.353468 6.181928 6.158000 3.920862 3.982511 8.894911 7.962836 8.699485 9.843901 4.440413 4.401460 9.811402 10.631013 10.443071 9.328395 8.085387 9.788593 4.327715 0.000000 5.830551 4.965187 12.116699 2.689828 10.815324 9.617098 8.255017 12.577200 13.228701 7.107394 13.645211 13.310114 4.663924 3.449672 2.170068 3.924082 1.096777 3.454119 2.189253 10.802441 10.852246 9.761559 9.802260 8.286292 8.269760 13.075908 11.748242 13.319152 14.170024 7.236597 7.268874 13.300526 14.529907 14.046243 13.417340 12.483681 14.246243 2.511483 5.017705 0.000000 4.825734 5.855236 10.356444 2.688581 8.882005 8.204498 6.658806 10.994392 11.140277 6.286574 12.357455 11.225594 4.713856 3.448640 3.920425 2.170701 3.453638 1.096902 2.188104 8.630435 8.662605 8.666852 8.640567 6.327016 6.382820 11.219090 10.381206 10.910538 12.184602 6.821156 6.786288 12.302538 13.069753 12.872118 11.657910 10.293160 11.972160 5.015497 2.503760 4.362150 0.000000 7.140518 6.945443 13.325693 1.016050 11.915923 10.934448 9.443842 13.863023 14.288118 8.582255 15.083602 14.345945 6.298374 4.845740 4.056412 4.554433 2.663799 3.374294 2.101703 11.770272 11.817038 11.213383 11.226007 9.292497 9.303878 14.221627 13.104295 14.208709 15.294959 8.868334 8.872379 14.865165 15.908066 15.519764 14.607112 13.435490 15.183406 4.783020 5.511604 2.470452 3.701901 0.000000 6.834691 7.217733 12.718890 1.016041 11.259440 10.464556 8.926221 13.314732 13.557813 8.322708 14.633633 13.614900 6.313701 4.845987 4.552026 4.059017 3.374476 2.664821 2.102059 11.030732 11.071008 10.848327 10.838134 8.655073 8.690171 13.573353 12.635005 13.362893 14.595494 8.736262 8.718544 14.517969 15.393824 15.107787 13.990553 12.671654 14.377255 5.515159 4.777449 3.703180 2.469999 1.743818 0.000000 1.0304356 0.0864765 0.0827248 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= 222 222 222 222 222 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66174 LenC2= 10048 LenP2D= 31200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.03D-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= 221 221 221 221 221 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.367215887027 -844.431497505532 -0.064281618505 -844.672113210173 -0.240615704641 -843.490596927905 1.181516282269 -844.675019453073 -1.184422525168 -844.805752531807 -0.130733078734 -844.807042900667 -0.001290368859 -844.807376807107 -0.000333906440 -844.807442027875 -0.000065220768 -844.807369110941 0.000072916934 -844.807368219452 0.000000891489 -844.807369765037 -0.000001545584 -844.807369755376 0.000000009661 -844.807369852129 -0.000000096753 -844.807369854810 -0.000000002681 -844.807369854992 -0.000000000182 -844.807369855034 -0.000000000041 -844.807369855037 -0.000000000003 -844.807369855 18 8.418898105186e+02 -4.660331673410e+03 1.627888349017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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. 6.12812649e-01 -1.39430747e+00 4.80383284e-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 8 7 7 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 0.002530087 -0.024888873 0.004294115 -0.014990919 0.053145147 -0.011088874 -0.002727737 0.001477592 -0.001642036 -0.013190303 0.007204945 -0.001360984 0.012588882 0.013593884 -0.010541806 0.013734099 -0.002642486 0.005387105 0.007930942 -0.005352160 -0.003074337 -0.010763994 0.016202119 -0.009527377 -0.005834767 -0.003414716 -0.018024486 -0.030917371 0.006871985 -0.001274293 -0.010905157 0.004971012 0.008072532 -0.003487203 -0.013217789 -0.002048926 0.039526007 -0.032790536 0.005944022 -0.042587628 0.016628478 -0.002814837 0.024565440 0.006002023 -0.008476177 0.010587495 -0.025626466 0.013488641 0.002238097 0.016900296 -0.012398774 -0.013929730 -0.009492513 0.011543230 0.036471040 -0.020545625 0.003544558 0.003515554 -0.007117830 0.013890190 -0.003482773 -0.005095701 -0.003945421 -0.004554877 0.006300150 0.004221560 -0.003941572 0.002247716 -0.005022636 0.001947513 -0.004429455 -0.005718734 0.000182364 -0.002396557 0.006904085 0.002420152 -0.005774662 0.014087202 0.009639415 -0.000390698 -0.002010459 -0.000598346 -0.005793946 0.014455358 -0.003683687 0.006911100 0.002284220 -0.001447754 0.007790217 0.003107459 -0.000921613 0.006313548 -0.004892418 0.000754557 -0.000577746 -0.005957681 -0.006069979 -0.003188913 0.000167637 -0.000839259 0.005680995 0.004083665 0.001890705 0.004201729 -0.003831944 0.005418537 -0.003592815 -0.000508054 -0.005488944 -0.004556228 -0.000537428 -0.003855730 0.005303456 -0.001473508 -0.006300665 0.000995509 -0.000705006 0.005987313 0.000812292 -0.002663444 0.002219332 -0.005330232 0.003509923 0.004056261 -0.000420251 -0.000839196 0.002316211 -0.002917997 0.001393333 0.053145147 0.011791631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.835247307814 -844.835275345477 -0.000028037663 -844.835275351300 -0.000000005823 -844.835275435322 -0.000000084022 -844.835275446172 -0.000000010850 -844.835275450790 -0.000000004618 -844.835275450838 -0.000000000048 -844.835275450865 -0.000000000027 -844.835275450884 -0.000000000019 -844.835275451 9 8.405056719832e+02 -4.603858721563e+03 1.600660174527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13239 0.85929 0.94806 0.90507 0.97159 1.19716 1.24754 0.17415 0.40527 0.45349 1.13252 0.85918 0.97315 0.85908 1.30266 1.04232 1.03306 0.45041 0.25798 0.36047 1.15941 0.83088 0.82909 0.76894 0.89035 0.95925 1.15398 0.04751 0.12026 0.34509 1.15903 0.83141 0.81206 0.75653 0.95867 1.02240 1.17350 0.19635 0.27829 0.49707 1.17435 0.81418 0.73107 0.63737 0.80041 0.90089 0.92109 0.02011 0.15997 0.19708 1.17430 0.81421 0.72524 0.61139 0.85059 0.89046 0.91614 0.05744 0.14107 0.19540 1.17426 0.81423 0.72363 0.61693 0.86031 0.89167 0.91782 0.06697 0.14022 0.17471 1.17436 0.81424 0.73360 0.61728 0.91147 0.85576 0.85318 0.12444 0.09670 0.14161 1.17436 0.81425 0.73407 0.61349 0.87582 0.84933 0.89550 0.14645 0.09389 0.12511 1.17443 0.81413 0.74733 0.61636 0.70266 0.91623 0.95760 0.01028 0.13030 0.20277 1.17426 0.81434 0.72723 0.67597 0.89197 0.89547 0.91605 0.17491 0.19354 0.21319 1.17426 0.81434 0.72747 0.67597 0.91518 0.91077 0.87693 0.22174 0.20619 0.15056 1.17461 0.81387 0.80334 0.23010 0.86745 0.82584 0.75763 0.07357 0.11365 0.16084 1.17428 0.81395 0.74727 0.46545 0.88936 0.89575 0.84637 -0.08170 -0.13478 0.15784 1.17442 0.81401 0.75595 0.55469 0.91432 0.91552 0.77078 0.03843 0.18486 0.21266 1.17441 0.81399 0.75522 0.56171 0.94820 0.88690 0.76555 0.11362 0.10873 0.19842 1.17431 0.81415 0.74365 0.54048 0.93260 0.87673 0.82743 0.18003 0.08819 0.23009 1.17431 0.81415 0.74380 0.53326 0.90146 0.90114 0.83347 0.06119 0.18455 0.25361 1.17447 0.81411 0.77289 0.30778 0.85411 0.89831 0.79369 -0.09530 -0.12907 0.10933 0.51238 0.30398 0.51755 0.28231 0.51455 0.29536 0.51172 0.27295 0.51213 0.28195 0.51202 0.28168 0.51251 0.30223 0.51844 0.27629 0.51283 0.30285 0.51814 0.27903 0.51270 0.26256 0.51321 0.26143 0.50900 0.26226 0.51251 0.28061 0.50963 0.28506 0.50904 0.26245 0.51270 0.27893 0.50960 0.28543 0.51091 0.22381 0.51255 0.22246 0.51473 0.26474 0.51488 0.26650 0.49471 0.19481 0.49478 0.19530 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 O N N 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 -0.294008 -0.270829 -0.104777 -0.685301 -0.356531 -0.376227 -0.380764 -0.322636 -0.322263 -0.272097 -0.676951 -0.673405 0.179117 0.226206 -0.335637 -0.326751 -0.407670 -0.400948 0.499674 0.183633 0.200144 0.190088 0.215328 0.205919 0.206299 0.185256 0.205263 0.184330 0.202832 0.224744 0.225359 0.228742 0.206882 0.205305 0.228515 0.208372 0.204971 0.265280 0.264991 0.220526 0.218624 0.310478 0.309916 0.00000 9.82719038e-01 -1.35896318e+00 8.69006520e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4978 -3.4541 2.2088 4.8009 -66.6885 -115.1488 -119.5040 -11.3824 1.9613 -0.2582 33.7586 -14.7017 -19.0569 -11.3824 1.9613 -0.2582 469.9137 -9.1736 7.4742 46.4460 -78.1452 51.9004 14.6252 2.9675 21.2899 -26.2734 -11754.6195 -1144.4502 -475.8029 -405.1165 170.0888 -100.7467 28.3199 87.0951 31.5521 -2536.5041 -2762.0896 -272.9954 -133.6226 93.9262 -21.9907 0 -844.8352755 3.985E-9 1.106E-5 25.0986823,-10.9303571,-14.1683253,-8.4625108,1.4581975,-0.1919746 C01 [X(C15H24N2O2)] 0.982719 -1.3589632 0.8690065 @ 0.000003052 -0.000009656 -0.000044288 -0.000004707 0.000015890 -0.000013151 -0.000008014 0.000013509 0.000004908 -0.000007352 0.000003695 0.000000975 0.000038798 -0.000021716 -0.000001239 0.000018335 -0.000013504 0.000005374 -0.000006088 0.000012169 -0.000001106 -0.000022793 -0.000000579 0.000023578 -0.000009462 -0.000016633 -0.000020809 -0.000010978 0.000012263 0.000032597 -0.000008233 -0.000015428 0.000001714 0.000001471 0.000001484 0.000017046 0.000013062 -0.000017267 0.000044264 -0.000013744 0.000004565 -0.000008394 0.000017192 -0.000005255 -0.000001162 0.000010456 -0.000001732 0.000010993 -0.000009924 0.000008507 0.000002441 -0.000005918 0.000003287 -0.000001641 0.000007838 -0.000007491 0.000005702 -0.000005435 0.000015947 -0.000012729 -0.000006483 0.000005694 0.000010967 -0.000008404 -0.000005518 -0.000000155 0.000002678 -0.000000669 -0.000001497 -0.000001861 0.000002248 -0.000000502 0.000004040 0.000000509 -0.000004805 0.000007546 0.000005594 -0.000012211 0.000005290 0.000014874 -0.000010436 -0.000005002 0.000002880 -0.000001652 -0.000001086 0.000008723 0.000010653 0.000002630 0.000000071 -0.000013686 -0.000005167 -0.000014254 -0.000003673 0.000001579 0.000006293 -0.000002838 0.000005052 -0.000003375 -0.000012996 0.000002224 0.000000092 -0.000007921 -0.000004818 -0.000009679 -0.000008107 0.000001641 0.000003725 0.000005822 -0.000001108 0.000003016 -0.000004118 -0.000001518 -0.000001417 0.000000136 0.000000412 0.000000582 -0.000001598 0.000000661 -0.000002652 -0.000000672 0.000000658 0.000001646 0.000005031 0.000001627 -0.000002284 0.000002963 0.000001854 0.000001846 0.000006223 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000028635 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5712.inp" -scrdir="/scratch/" chk=000028635-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028635 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000308 0.000054 0.086858 0.026370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8576464124 238 552 238 72 72 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 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334245 0.000000 6.294194 7.696954 0.000000 6.421897 6.514396 12.509018 0.000000 4.989680 6.639108 1.486187 11.078173 0.000000 3.822181 5.195151 2.524840 10.165243 1.544111 0.000000 2.426623 4.230447 3.893324 8.650673 2.563471 1.546498 0.000000 6.852374 8.080798 1.488793 13.072613 2.472344 3.204804 4.557457 0.000000 7.408885 8.969281 1.487872 13.429089 2.478300 3.798177 4.997259 2.476899 0.000000 1.488663 2.733270 5.067824 7.893002 3.920322 2.543247 1.528800 5.591664 6.290861 0.000000 7.999862 8.941537 2.526918 14.333581 3.806489 4.314749 5.789747 1.540915 3.174175 6.629179 0.000000 7.604496 9.136278 2.524860 13.492827 3.169704 4.250872 5.329880 3.812349 1.541089 6.538940 4.304653 0.000000 1.406269 1.260218 7.502084 5.723848 6.278117 4.983072 3.731546 7.981007 8.681557 2.450309 9.018047 8.844734 0.000000 2.396245 2.439436 8.690040 4.245128 7.369046 6.212624 4.812338 9.206211 9.784529 3.763703 10.334023 9.915016 1.479468 0.000000 3.708006 2.902751 9.968920 3.726054 8.695359 7.460242 6.132019 10.434160 11.108530 4.940867 11.488122 11.220277 2.494365 1.421735 0.000000 2.781785 3.717906 8.784177 3.728573 7.363874 6.443152 4.922933 9.376050 9.737733 4.270140 10.637408 9.858022 2.546027 1.421785 2.446847 0.000000 4.853227 4.303766 11.146371 2.449389 9.814791 8.668158 7.264235 11.637792 12.226408 6.195879 12.754256 12.316700 3.792288 2.457092 1.401619 2.827306 0.000000 4.184687 4.893327 10.095890 2.449537 8.651634 7.806005 6.272184 10.695317 10.990035 5.672979 11.990657 11.084017 3.826232 2.455703 2.823525 1.402914 2.458930 0.000000 5.063667 5.149056 11.224188 1.390854 9.815284 8.840463 7.344013 11.777111 12.192405 6.523783 13.006016 12.274098 4.333076 2.854274 2.454921 2.457706 1.428810 1.428557 0.000000 5.074899 6.876827 2.165374 10.905494 1.121094 2.189067 2.766125 2.643233 2.974554 4.195452 4.159155 3.926339 6.400649 7.377757 8.730636 7.247519 9.780312 8.476386 9.686489 0.000000 5.101053 6.909602 2.113050 10.949324 1.106050 2.162074 2.792586 3.389015 2.519645 4.203490 4.626824 2.729177 6.434340 7.416495 8.775485 7.281634 9.827033 8.513021 9.729499 1.781725 0.000000 4.132252 5.168971 2.767981 10.490015 2.186321 1.108710 2.183156 2.912771 4.218697 2.769444 3.892904 4.913105 5.134789 6.442808 7.603618 6.817301 8.862279 8.194797 9.144225 2.574444 3.085274 0.000000 4.148412 5.238857 2.750441 10.493432 2.162636 1.106982 2.195082 3.635228 3.909850 2.797557 4.449176 4.021871 5.176122 6.468580 7.645507 6.812949 8.893685 8.185834 9.152996 3.092301 2.478461 1.774561 0.000000 2.633882 4.646587 4.194116 8.456350 2.805242 2.188524 1.107668 5.128057 5.036724 2.161284 6.381506 5.106820 3.980638 4.866688 6.230767 4.769989 7.261419 6.048156 7.202327 3.088360 2.578539 3.101580 2.548351 0.000000 2.645181 4.604087 4.188174 8.477398 2.805945 2.190327 1.107626 4.626150 5.258329 2.160732 5.992415 5.816897 3.963122 4.865476 6.212741 4.803752 7.254021 6.084905 7.218451 2.544422 3.148985 2.546937 3.110683 1.779679 0.000000 7.382890 8.779142 2.164404 13.397674 2.932605 3.929128 5.088955 1.120716 2.672132 6.249346 2.190848 4.186541 8.570219 9.702269 10.968407 9.745112 12.109025 11.008268 12.147343 2.707805 3.756981 3.692953 4.524772 5.611047 4.941756 0.000000 6.144757 7.244822 2.107915 12.346795 2.520187 2.774276 4.017215 1.105491 3.394926 4.884340 2.161807 4.620040 7.195012 8.438257 9.618006 8.689358 10.837072 10.018624 11.038776 2.565223 3.599021 2.165062 3.365722 4.780741 4.013387 1.780783 0.000000 7.544993 9.307462 2.165465 13.311150 2.681371 4.192493 5.156161 2.932544 1.120721 6.579584 3.882329 2.190985 8.884592 9.874009 11.243316 9.677252 12.283631 10.861627 12.128900 2.786533 2.600305 4.660442 4.523740 5.122972 5.217961 2.717944 3.779745 0.000000 8.340885 9.780575 2.106700 14.447744 3.396181 4.611804 5.924361 2.530396 1.105178 7.149115 2.724345 2.160444 9.576014 10.731712 12.031848 10.741546 13.183801 12.012456 13.195233 3.814412 3.597237 4.838555 4.681612 6.061978 6.162136 2.632395 3.606123 1.781316 0.000000 2.121295 2.636626 5.256270 8.241584 4.268004 2.835591 2.199746 5.492300 6.612838 1.106131 6.430976 7.046416 2.689407 4.070967 5.091616 4.757525 6.399477 6.136064 6.864998 4.450856 4.791445 2.606682 3.188739 3.100999 2.532130 6.159091 4.626947 6.939220 7.360413 0.000000 2.119622 2.715003 5.250427 8.236483 4.260695 2.823988 2.199267 5.911951 6.428204 1.106273 6.782497 6.460868 2.726508 4.086708 5.126480 4.739755 6.422149 6.116487 6.864184 4.780652 4.431187 3.140795 2.624989 2.540068 3.100651 6.701648 5.298124 6.861614 7.265897 1.788797 0.000000 7.751736 8.470754 2.773130 14.156502 3.969558 4.143192 5.664889 2.180684 3.597765 6.309994 1.103737 4.423138 8.670337 10.050078 11.139663 10.474761 12.450670 11.857328 12.801124 4.541941 4.757508 3.690518 4.041763 6.271455 6.041821 3.106814 2.506835 4.487420 3.279340 6.094740 6.307132 0.000000 8.807254 9.848522 2.837981 15.131980 4.279772 5.023285 6.509455 2.207178 2.939170 7.453185 1.105175 3.973385 9.880621 11.175814 12.366075 11.413718 13.616723 12.754515 13.816931 4.668439 4.913643 4.780397 5.070541 6.966074 6.740634 2.573140 3.099768 3.664636 2.153204 7.360229 7.554350 1.785796 0.000000 8.530994 9.363794 3.477107 14.790366 4.613086 5.028730 6.425998 2.188727 4.144456 7.182269 1.106253 5.369014 9.488902 10.802937 11.913907 11.143123 13.181439 12.486534 13.466499 4.778760 5.525109 4.419557 5.275186 7.127626 6.505590 2.514732 2.494926 4.704094 3.630521 6.834769 7.418068 1.797223 1.784133 0.000000 7.768307 9.059277 2.775031 13.797826 3.596253 4.363047 5.572015 3.980890 2.180887 6.593613 4.152145 1.103839 8.910161 10.069096 11.309297 10.155099 12.467042 11.425485 12.540306 4.518910 3.308923 4.935123 3.889360 5.425587 6.204750 4.579807 4.742183 3.106788 2.500762 7.049250 6.359161 4.020460 3.817868 5.250823 0.000000 6.879051 8.515922 2.831338 12.573682 2.929166 3.900909 4.726021 4.277999 2.207353 5.944734 5.017400 1.105268 8.132764 9.119599 10.435339 8.993876 11.479971 10.180951 11.383514 3.709123 2.157893 4.757644 3.662344 4.316550 5.261991 4.672185 4.900997 2.577822 3.098831 6.591619 5.854141 5.069137 4.864789 6.078162 1.785718 0.000000 8.582631 10.185030 3.475948 14.308183 4.139475 5.317320 6.326737 4.621707 2.189506 7.580354 5.009721 1.106354 9.846494 10.861580 12.184014 10.722878 13.238676 11.901161 13.127794 4.756481 3.620389 5.983258 5.117382 6.023260 6.754396 4.817311 5.525605 2.511335 2.498624 8.118436 7.510169 5.229670 4.475533 6.026913 1.797166 1.784306 0.000000 4.049836 2.563384 10.108905 4.621021 8.931399 7.584831 6.396813 10.512499 11.320865 5.044257 11.451163 11.437711 2.669211 2.167140 1.095283 3.431711 2.175689 3.918605 3.453336 9.044167 9.090583 7.623044 7.684330 6.609714 6.573287 11.123409 9.658251 11.551444 12.191969 5.042058 5.099518 11.019850 12.361876 11.842310 11.428745 10.711019 12.441877 0.000000 2.417103 4.023902 7.942909 4.616790 6.489422 5.715823 4.170706 8.581778 8.821926 3.824199 9.903559 8.957729 2.764901 2.173053 3.434764 1.093690 3.920933 2.170832 3.451007 6.327224 6.353468 6.181929 6.158001 3.920862 3.982511 8.894911 7.962836 8.699485 9.843900 4.440413 4.401461 9.811402 10.631012 10.443070 9.328395 8.085386 9.788593 4.327715 0.000000 5.830550 4.965187 12.116698 2.689828 10.815324 9.617097 8.255018 12.577200 13.228700 7.107394 13.645211 13.310114 4.663923 3.449672 2.170068 3.924082 1.096776 3.454119 2.189253 10.802441 10.852246 9.761560 9.802260 8.286292 8.269761 13.075909 11.748242 13.319152 14.170024 7.236597 7.268874 13.300525 14.529906 14.046243 13.417340 12.483680 14.246244 2.511483 5.017705 0.000000 4.825734 5.855236 10.356444 2.688580 8.882006 8.204498 6.658807 10.994392 11.140277 6.286574 12.357455 11.225595 4.713856 3.448640 3.920425 2.170701 3.453638 1.096902 2.188103 8.630435 8.662605 8.666853 8.640568 6.327017 6.382821 11.219090 10.381206 10.910538 12.184602 6.821156 6.786289 12.302538 13.069753 12.872118 11.657910 10.293159 11.972161 5.015498 2.503761 4.362150 0.000000 7.140517 6.945442 13.325692 1.016051 11.915924 10.934448 9.443843 13.863022 14.288118 8.582255 15.083601 14.345945 6.298373 4.845741 4.056413 4.554432 2.663799 3.374294 2.101703 11.770272 11.817037 11.213383 11.226007 9.292497 9.303878 14.221627 13.104295 14.208709 15.294959 8.868334 8.872380 14.865165 15.908065 15.519764 14.607112 13.435489 15.183406 4.783020 5.511604 2.470452 3.701901 0.000000 6.834692 7.217733 12.718890 1.016041 11.259440 10.464556 8.926221 13.314732 13.557812 8.322709 14.633632 13.614901 6.313701 4.845987 4.552027 4.059017 3.374476 2.664822 2.102060 11.030732 11.071008 10.848328 10.838134 8.655074 8.690172 13.573353 12.635005 13.362894 14.595494 8.736263 8.718544 14.517969 15.393824 15.107787 13.990553 12.671654 14.377255 5.515160 4.777449 3.703180 2.469999 1.743818 0.000000 C15H24N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:11,12,8,9,6,7,15,16,17,18,5,10,14,19,13,4,3,2,1/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:43OO1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3;s3;s1s7;s8;s9;s1s2;s13;s14;s14;s15;s16;s4s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0304357 0.0864765 0.0827248 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= 10048 LenP2D= 31200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.03D-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= 221 221 221 221 222 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.418666088860 -844.559887671589 -0.141221582729 -844.644425378314 -0.084537706725 -843.866788639982 0.777636738332 -844.763430181286 -0.896641541303 -844.819999248395 -0.056569067109 -844.834540019200 -0.014540770805 -844.835060602330 -0.000520583130 -844.835151631778 -0.000091029448 -844.835158443760 -0.000006811982 -844.835211277783 -0.000052834023 -844.835210508124 0.000000769659 -844.835211645501 -0.000001137377 -844.835211636529 0.000000008972 -844.835211687798 -0.000000051269 -844.835211691779 -0.000000003981 -844.835211691864 -0.000000000085 -844.835211691876 -0.000000000013 -844.835211692 18 8.405059341494e+02 -4.603859162545e+03 1.600660370292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297963. 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= 1.20D-14 1.00D-09 XBig12= 5.16D+02 1.75D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.62D+02 3.22D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 4.88D-01 9.50D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.27D-04 1.85D-03. 66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.66D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.85D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 8.18D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.204 21.142 181.056 8.054 13.913 125.152 444.537 53.831 354.825 21.142 52.876 207.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2692.600S Wed May 3 20:44:49 2017 -18.78595 -18.73746 -14.02110 -13.97792 -10.00797 -9.96194 -9.94070 -9.91199 -9.91181 -9.91165 -9.90784 -9.90707 -9.90661 -9.90507 -9.90472 -9.89255 -9.88841 -9.87701 -9.87673 -0.98458 -0.90692 -0.85270 -0.82653 -0.76808 -0.72020 -0.68355 -0.67947 -0.67825 -0.66237 -0.62838 -0.58449 -0.56259 -0.55463 -0.55260 -0.52266 -0.50385 -0.49369 -0.48292 -0.47960 -0.45055 -0.43404 -0.42125 -0.41469 -0.39745 -0.39491 -0.39273 -0.38436 -0.37762 -0.37558 -0.37229 -0.36070 -0.35854 -0.34519 -0.33797 -0.33492 -0.32668 -0.31790 -0.31472 -0.30759 -0.30302 -0.30035 -0.29750 -0.29161 -0.28366 -0.27690 -0.27434 -0.27110 -0.23875 -0.22701 -0.20950 -0.18274 -0.15267 -0.06239 -0.03637 0.02478 0.04914 0.06371 0.08404 0.08659 0.09200 0.09649 0.10228 0.10593 0.10867 0.11803 0.11935 0.12506 0.12704 0.14342 0.14622 0.15339 0.15440 0.15809 0.16486 0.16659 0.16769 0.17597 0.17989 0.18339 0.18555 0.19107 0.19299 0.19548 0.20179 0.21190 0.21236 0.21726 0.21886 0.22111 0.22445 0.23734 0.24302 0.25102 0.26026 0.26862 0.27019 0.27981 0.28148 0.28731 0.28901 0.29200 0.30709 0.30838 0.31150 0.31459 0.32631 0.33019 0.33224 0.34810 0.35247 0.35552 0.35821 0.36235 0.36427 0.37536 0.38784 0.39175 0.39764 0.40104 0.40571 0.41114 0.42040 0.43067 0.43478 0.43996 0.44057 0.44733 0.45679 0.47122 0.47901 0.48952 0.49018 0.49571 0.49792 0.50858 0.51804 0.53651 0.54082 0.55572 0.56854 0.62446 0.62898 0.63702 0.65818 0.66468 0.69648 0.71729 0.74157 0.74989 0.78088 0.80377 0.81837 0.82940 0.85394 0.85852 0.86282 0.88874 0.89946 0.91291 0.91621 0.93021 0.93393 0.94504 0.96149 0.96767 0.97333 0.99022 1.00336 1.01719 1.02313 1.03163 1.05380 1.05662 1.06796 1.07851 1.08728 1.09525 1.10498 1.10627 1.12424 1.13542 1.15763 1.17519 1.19731 1.20124 1.20788 1.22258 1.22815 1.28540 1.29062 1.33727 1.37534 1.38713 1.40829 1.46764 1.48557 1.55623 1.69330 1.78524 22.27828 22.48765 22.49268 22.53052 22.56346 22.57428 22.58231 22.58632 22.64001 22.64952 22.65396 22.67371 22.68308 22.71640 22.78169 31.48030 31.55788 41.53649 41.57690 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 O N N 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 -0.294018 -0.270834 -0.104848 -0.685301 -0.356360 -0.376104 -0.380728 -0.322557 -0.322409 -0.272120 -0.676839 -0.673161 0.179156 0.226381 -0.335671 -0.326881 -0.407897 -0.400937 0.499744 0.183594 0.200092 0.190047 0.215270 0.205904 0.206282 0.185237 0.205223 0.184361 0.202832 0.224723 0.225354 0.228696 0.206852 0.205290 0.228436 0.208306 0.204934 0.265309 0.265021 0.220581 0.218650 0.310474 0.309917 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 O N N C C C C C C C C C C C C C C C -0.294018 -0.270834 -0.104848 -0.064910 0.027326 0.029213 0.031458 0.067904 0.064783 0.177957 -0.036001 -0.031484 0.179156 0.226381 -0.070362 -0.061860 -0.187316 -0.182287 0.499744 0.00000 -9.78019808e-01 -1.44558768e+00 -7.21429112e-01 2.87204031e+02 2.11423822e+01 1.81056137e+02 8.05444228e+00 1.39133958e+01 1.25152219e+02 -21.5171 -4.3534 -2.5502 -0.0004 0.0008 0.0013 6.9981 17.3752 30.3525 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.4253 17.2551 30.3409 44.5132 63.0654 72.8421 76.0295 77.6740 103.7342 105.6904 119.7427 157.3982 168.1644 172.9637 205.5141 228.3059 277.0770 292.7243 293.6126 297.8672 351.8769 372.8040 382.7230 407.9229 411.8260 415.9836 425.4110 457.9442 491.6622 508.2308 528.4553 607.7329 634.0020 678.1930 738.5509 743.8797 755.5229 780.7732 789.7971 794.1868 798.4245 825.6184 826.5553 844.0374 897.0428 915.0259 933.7498 973.4336 981.0022 984.4428 998.2210 1018.3220 1038.1295 1045.8750 1062.3839 1073.5481 1077.5191 1083.6191 1084.4008 1099.9182 1130.2579 1132.5096 1159.8886 1179.8415 1203.4090 1211.6460 1243.9634 1254.4249 1262.1865 1278.3952 1282.5727 1292.0384 1298.1633 1308.0959 1324.0482 1330.9647 1361.1567 1366.5440 1375.4168 1379.0072 1385.9585 1386.1870 1392.3948 1447.3899 1458.5080 1460.6228 1467.2907 1469.6972 1471.2207 1478.0971 1480.1945 1486.4231 1489.0934 1490.7555 1516.6783 1570.4561 1610.9670 1631.9579 1646.5103 2840.9754 2843.7714 2858.6991 2976.4248 2981.9896 2983.0562 2984.4792 2997.4252 3017.6283 3027.4138 3031.3068 3035.2739 3048.3901 3070.7722 3073.8942 3075.2952 3091.3461 3092.2248 3123.1561 3126.0024 3158.3587 3173.1777 3561.4493 3701.4615 3.8272 4.1007 4.4619 3.5686 2.8654 2.0779 2.0502 3.9311 3.4586 2.4026 2.6010 3.3221 3.0884 1.6781 1.2845 2.9640 2.1340 4.7665 2.3994 3.1871 4.6400 3.0862 3.3204 1.2064 1.3229 1.8459 3.1325 3.0503 2.8879 2.8414 4.4326 6.4161 6.9102 3.9965 1.6951 1.4372 4.4103 5.4802 1.1781 1.1318 1.2602 1.2647 5.9888 1.8416 1.5609 6.5528 1.5237 1.3640 2.4113 1.3508 3.1759 1.4745 3.1216 3.4674 4.2359 1.9576 2.4661 1.8513 2.1911 2.7342 1.2172 1.7131 1.4092 1.1378 2.1684 1.8328 1.3633 2.2462 1.3116 1.0967 1.1588 1.2353 1.1843 1.3205 2.5716 1.5212 1.3253 1.3364 1.6024 1.4262 1.2304 1.2362 4.9086 4.1623 1.0594 1.0535 1.0710 1.0710 1.0648 1.0581 1.0742 1.0704 1.0899 1.0758 3.1995 7.3394 10.2105 3.3402 1.4170 1.0714 1.0723 1.0711 1.0609 1.0358 1.0358 1.0597 1.0569 1.0886 1.0963 1.0880 1.0872 1.1035 1.1069 1.0987 1.0978 1.1003 1.1002 1.0893 1.0893 1.0953 1.0948 1.0450 1.1040 0.0004 0.0007 0.0024 0.0042 0.0067 0.0065 0.0070 0.0140 0.0219 0.0158 0.0220 0.0485 0.0515 0.0296 0.0320 0.0910 0.0965 0.2406 0.1219 0.1666 0.3385 0.2527 0.2866 0.1183 0.1322 0.1882 0.3340 0.3769 0.4113 0.4324 0.7293 1.3962 1.6365 1.0830 0.5448 0.4686 1.4832 1.9683 0.4330 0.4206 0.4733 0.5079 2.4107 0.7730 0.7401 3.2325 0.7827 0.7615 1.3672 0.7713 1.8645 0.9009 1.9821 2.2347 2.8168 1.3293 1.6870 1.2808 1.5181 1.9490 0.9161 1.2945 1.1170 0.9332 1.8502 1.5853 1.2429 2.0825 1.2311 1.0560 1.1231 1.2150 1.1759 1.3313 2.6562 1.5877 1.4467 1.4704 1.7860 1.5980 1.3925 1.3995 5.6070 5.1376 1.3278 1.3242 1.3586 1.3631 1.3580 1.3620 1.3867 1.3934 1.4239 1.4086 4.3363 10.6651 15.6125 5.2414 2.2633 5.0951 5.1092 5.1572 5.5375 5.4266 5.4306 5.5612 5.5946 5.8407 5.9200 5.8906 5.9015 6.0418 6.1496 6.1168 6.1172 6.1950 6.1982 6.2600 6.2715 6.4372 6.4948 7.8095 8.9117 0.6585 0.0561 0.6806 0.6352 0.6174 2.0146 0.7622 0.1310 0.3827 0.7446 0.1932 2.1371 1.0984 2.4104 0.3764 3.5890 1.8117 9.9342 0.0894 3.4076 0.8307 8.6285 9.3073 239.4321 69.7451 7.1566 4.0004 4.1366 9.5714 3.5514 5.9876 9.8900 2.1307 26.5307 12.2341 3.4383 11.9430 27.0444 1.9337 5.4395 1.7030 0.4856 3.2897 72.7463 1.5909 14.0906 0.0290 0.1455 4.9975 0.2178 35.3221 15.0568 1.3066 120.9474 313.8249 7.2417 73.8491 9.2827 34.5970 7.0813 12.6217 5.5259 5.1639 200.7992 23.8606 22.1484 39.6360 310.2520 43.1306 1.1601 9.5849 31.5117 20.0486 1.8513 98.0839 24.8933 3.5046 5.4550 4.2150 3.2998 22.0760 19.4702 12.2059 6.3256 2.4434 6.2008 1.8022 1.9262 0.4264 1.6857 5.9114 6.5906 20.6190 12.9731 70.6147 30.5678 347.9382 103.3591 317.8606 41.3656 33.1406 243.4335 7.0605 33.6426 34.0368 19.6359 46.0802 12.2123 3.1033 14.1233 21.6658 18.9599 67.9607 59.9180 89.8750 34.2228 49.0368 15.5616 23.1746 9.6722 3.9045 109.7397 22.9224 8 8 7 7 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 0.00 -0.01 0.04 0.00 -0.05 0.16 0.00 0.00 -0.01 0.00 0.05 -0.14 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 -0.02 0.06 -0.05 -0.09 -0.11 0.02 0.03 0.04 0.00 -0.02 0.07 -0.05 -0.04 -0.24 0.08 0.16 0.10 0.00 -0.03 0.08 0.00 -0.01 0.03 0.00 -0.02 0.07 0.00 0.03 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