Gaussian 09 GINC-KIMIK2019 CBGUSER 000112150 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1472.inp" -scrdir="/scratch/" chk=000112150.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000112150 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 10 11 11 11 12 12 12 3 12 13 4 8 9 5 14 15 6 16 17 7 18 19 10 11 20 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 1.4539 1.4353 1.1562 1.5475 1.5305 1.5339 1.5326 1.1047 1.1093 1.5335 1.1064 1.1125 1.5415 1.1069 1.1076 1.5502 1.5311 1.1191 1.0969 1.0942 1.0947 1.0944 1.0967 1.0941 1.4504 1.1184 1.1142 1.0959 1.0954 1.0974 1.0931 1.0931 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 8 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 10 10 11 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 13 13 27 7 7 7 29 29 30 1 1 1 32 32 33 1 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 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 12 4 8 9 8 9 9 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.4442 101.1961 110.6339 109.9327 112.9537 110.396 111.2937 112.7784 109.3777 108.2021 110.5232 109.3464 106.3852 111.5492 110.1957 108.7027 109.9956 110.3159 105.9213 112.1492 110.1807 109.5721 110.0455 109.3075 105.358 110.0137 110.5743 108.7725 110.5904 108.2862 108.5397 110.7772 112.221 111.3658 107.2742 107.6721 107.3043 112.034 110.7292 111.5997 107.1302 107.2151 107.9076 111.9525 109.5394 110.1209 109.7473 109.9809 105.285 111.3861 112.1295 111.4187 107.3728 107.0228 107.2398 110.793 110.9341 102.4344 111.2664 110.5787 110.5186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 2 2 13 13 10 10 31 31 -1 -2 180.0504 estimate D2E/DX2|estimate D2E/DX2 180.0145 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 12 12 12 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 7 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 8 9 32 33 34 5 14 15 5 14 15 5 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 20 10 11 20 10 11 20 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 179.9298 -60.1142 63.2063 63.3889 -60.7121 -178.6586 60.3916 -176.1887 -60.6933 -57.8995 65.5202 -178.9844 176.7746 -59.8057 55.6897 -42.6322 77.2406 -162.4388 69.9988 -170.1284 -49.8078 -165.162 -45.2893 75.0313 -72.2844 47.2478 167.4752 176.9105 -63.5574 56.67 50.6486 170.1808 -69.5918 -171.5612 65.9597 -49.7053 65.6569 -56.8222 -172.4872 -51.13 -173.609 70.726 176.4237 53.4746 -62.0025 -60.9825 176.0684 60.5913 55.5047 -67.4445 177.0784 -69.4957 168.0578 48.9609 53.5297 -68.9168 171.9863 168.779 46.3326 -72.7643 168.8482 46.8705 -68.4659 -68.7149 169.3074 53.971 50.0927 -71.885 172.7786 -61.4391 58.9202 179.1319 176.4523 -63.1885 57.0232 57.7986 178.1579 -61.6304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6663 LenP2D= 21998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.79D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00249 0.00285 0.00291 0.00322 0.00341 0.00359 0.00390 0.01038 0.01222 0.03242 0.03491 0.03560 0.03704 0.04417 0.04676 0.04727 0.04774 0.04780 0.04963 0.05030 0.05381 0.05445 0.05454 0.05547 0.05579 0.05610 0.05809 0.05955 0.06940 0.08120 0.08206 0.08364 0.08711 0.08864 0.09763 0.10579 0.11994 0.12469 0.12482 0.15112 0.15876 0.15978 0.15987 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16030 0.16137 0.16160 0.16423 0.16452 0.16526 0.16921 0.17519 0.21890 0.22177 0.22737 0.23285 0.26476 0.27688 0.28464 0.28899 0.29011 0.29213 0.29502 0.29663 0.30262 0.31675 0.31773 0.32188 0.32578 0.32713 0.32877 0.32897 0.33026 0.33192 0.33795 0.33993 0.34013 0.34045 0.34123 0.34172 0.34218 0.34301 0.34325 0.34364 0.34468 0.34841 0.37279 0.38525 0.41432 1.17471 RFO step: Lambda=-2.61321627D-07. 1 2 3 0.00253306 0.00000355 0.00000000 0.00000160 0.00000004 0.00000004 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 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 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 2.82612 2.76116 2.25620 2.93133 2.92404 2.92220 2.91865 2.09567 2.09429 2.92195 2.09608 2.09026 2.93203 2.09910 2.09744 2.95328 2.91996 2.09686 2.08573 2.08833 2.08908 2.08852 2.08748 2.08930 2.78252 2.08961 2.09474 2.08879 2.09242 2.08768 2.09622 2.09633 2.08320 2.03750 1.79456 1.93560 1.92414 1.95487 1.91380 1.93626 2.00936 1.89233 1.87045 1.91813 1.89953 1.86861 1.95112 1.92268 1.87908 1.90052 1.93750 1.87133 2.00991 1.91121 1.90090 1.90525 1.87824 1.85157 1.92519 1.93890 1.88924 1.93647 1.87630 1.89578 1.93494 1.95021 1.92178 1.88964 1.88873 1.87645 1.95216 1.92449 1.92651 1.89294 1.87478 1.89114 1.97915 1.92329 1.90586 1.88916 1.89570 1.86719 1.93035 1.93408 1.94808 1.88056 1.88412 1.88429 1.96218 1.96418 1.83755 1.90127 1.89866 1.89728 3.13616 3.13258 -3.12235 -1.02996 1.12152 1.07335 -1.08141 3.13786 1.08256 -3.04445 -1.03290 -0.99644 1.15974 -3.11190 3.12923 -0.99778 1.01376 -0.82707 1.28255 -2.91663 1.16677 -3.00680 -0.92279 -2.97156 -0.86194 1.22206 -1.16672 0.94120 3.03013 -3.13040 -1.02248 1.06644 0.98438 3.09230 -1.10196 -2.99407 1.17353 -0.86166 1.14668 -0.96892 -3.00411 -0.89448 -3.01008 1.23792 -3.00826 1.12043 -0.89720 -0.87988 -3.03437 1.23118 1.17636 -0.97813 -2.99576 -1.09987 3.02853 0.94853 1.05777 -1.09701 3.10618 3.05995 0.90517 -1.17483 3.09200 0.97135 -1.07476 -1.03499 3.12755 1.08144 1.03561 -1.08503 -3.13115 -1.02871 1.05567 -3.12674 3.10616 -1.09265 1.00813 1.04736 3.13174 -1.05067 -0.00009 0.00000 -0.00008 0.00006 0.00004 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00007 -0.00004 -0.00006 -0.00003 -0.00005 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00008 -0.00003 -0.00003 0.00000 -0.00003 0.00001 -0.00007 0.00003 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00005 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00010 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00002 -0.00006 0.00006 -0.00006 0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00010 -0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00006 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 0.00006 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00005 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-0.00237 -0.00244 -0.00232 -0.00235 -0.00242 0.00025 0.00071 0.00042 0.00035 0.00080 0.00052 0.00020 0.00065 0.00036 -0.00062 -0.00082 -0.00071 -0.00065 -0.00086 -0.00074 -0.00044 -0.00065 -0.00053 2.82581 2.76116 2.25613 2.93152 2.92415 2.92231 2.91868 2.09556 2.09432 2.92196 2.09605 2.09012 2.93222 2.09907 2.09737 2.95336 2.91995 2.09692 2.08567 2.08817 2.08898 2.08837 2.08742 2.08918 2.78263 2.08964 2.09481 2.08868 2.09233 2.08758 2.09611 2.09620 2.08313 2.03751 1.79453 1.93545 1.92435 1.95463 1.91376 1.93649 2.00918 1.89245 1.87057 1.91815 1.89943 1.86865 1.95155 1.92265 1.87887 1.90069 1.93726 1.87120 2.00958 1.91125 1.90102 1.90515 1.87868 1.85143 1.92517 1.93899 1.88936 1.93646 1.87616 1.89573 1.93469 1.95030 1.92172 1.88973 1.88878 1.87652 1.95252 1.92431 1.92617 1.89306 1.87479 1.89117 1.97918 1.92330 1.90598 1.88879 1.89575 1.86737 1.93023 1.93394 1.94816 1.88053 1.88421 1.88442 1.96202 1.96402 1.83753 1.90133 1.89877 1.89746 3.13531 3.13195 -3.12220 -1.03018 1.12164 1.07279 -1.08180 3.13735 1.08299 -3.04403 -1.03232 -0.99571 1.16046 -3.11102 3.12987 -0.99716 1.01455 -0.82727 1.28236 -2.91670 1.16631 -3.00725 -0.92313 -2.97209 -0.86246 1.22166 -1.16706 0.94113 3.02977 -3.13080 -1.02261 1.06603 0.98416 3.09235 -1.10220 -2.99324 1.17387 -0.86101 1.14746 -0.96862 -3.00350 -0.89370 -3.00977 1.23853 -3.01127 1.11778 -0.89977 -0.88253 -3.03667 1.22896 1.17351 -0.98062 -2.99818 -1.10193 3.02644 0.94637 1.05544 -1.09938 3.10374 3.05764 0.90281 -1.17725 3.09225 0.97206 -1.07434 -1.03464 3.12836 1.08196 1.03581 -1.08438 -3.13078 -1.02933 1.05484 -3.12745 3.10551 -1.09351 1.00739 1.04692 3.13109 -1.05120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000026 0.009679 0.002534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.091027e-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 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 10 11 11 11 12 12 12 3 12 13 4 8 9 5 14 15 6 16 17 7 18 19 10 11 20 21 22 23 24 25 26 13 27 28 29 30 31 32 33 34 1.4955 1.4611 1.1939 1.5512 1.5473 1.5464 1.5445 1.109 1.1083 1.5462 1.1092 1.1061 1.5516 1.1108 1.1099 1.5628 1.5452 1.1096 1.1037 1.1051 1.1055 1.1052 1.1046 1.1056 1.4724 1.1058 1.1085 1.1053 1.1073 1.1048 1.1093 1.1093 1.1024 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 1 1 1 4 4 8 3 3 3 5 5 14 4 4 4 6 6 16 5 5 5 7 7 18 6 6 6 10 10 11 3 3 3 21 21 22 3 3 3 24 24 25 7 7 7 13 13 27 7 7 7 29 29 30 1 1 1 32 32 33 1 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 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 12 4 8 9 8 9 9 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.7403 102.8208 110.9017 110.245 112.0057 109.6529 110.9394 115.1278 108.4226 107.169 109.901 108.8351 107.0634 111.7911 110.1615 107.6635 108.8915 111.0106 107.2195 115.1596 109.5045 108.9135 109.1628 107.6152 106.0874 110.3053 111.091 108.2452 110.9515 107.504 108.6201 110.8637 111.7387 110.1098 108.2685 108.2163 107.5124 111.8504 110.2651 110.381 108.4575 107.4171 108.3541 113.3972 110.1962 109.1979 108.2408 108.6156 106.9823 110.6009 110.8147 111.6168 107.7483 107.9522 107.9619 112.4244 112.5392 105.2836 108.9348 108.7853 108.7061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 2 13 10 31 -1 179.6887 -DE/DX|=|-0.0001 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 12 12 12 3 3 3 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 11 11 11 20 20 20 6 6 6 10 10 10 20 20 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 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 7 7 7 7 7 7 7 7 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 8 9 32 33 34 5 14 15 5 14 15 5 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 10 11 20 10 11 20 10 11 20 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 -178.8973 -59.0124 64.2584 61.4983 -61.96 179.7864 62.0263 -174.4339 -59.1808 -57.0918 66.4479 -178.2989 179.2914 -57.1689 58.0842 -47.3875 73.4845 -167.1108 66.8512 -172.2768 -52.8721 -170.2576 -49.3856 70.0191 -66.848 53.927 173.6135 -179.3589 -58.5839 61.1026 56.4008 177.1758 -63.1377 -171.5473 67.2381 -49.3696 65.6997 -55.5149 -172.1227 -51.2501 -172.4647 70.9276 -172.3609 64.196 -51.406 -50.4136 -173.8568 70.5412 67.4007 -56.0425 -171.6445 -63.0182 173.5217 54.3468 60.6059 -62.8542 177.9709 175.3224 51.8623 -67.3127 177.1586 55.6545 -61.5792 -59.3003 179.1956 61.9619 59.3363 -62.1679 -179.4015 -58.9406 60.4853 -179.1489 177.97 -62.6041 57.7617 60.0095 179.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.091907 0.000000 1.453941 7.634279 0.000000 2.320047 6.862902 1.547547 0.000000 2.812756 5.389336 2.565227 1.532617 0.000000 4.131306 4.912529 3.919189 2.535202 1.533550 0.000000 5.090672 3.495947 5.107946 3.911918 2.551600 1.541532 0.000000 2.454508 7.795193 1.530475 2.566050 3.059721 4.527128 5.480415 0.000000 2.446927 9.075379 1.533909 2.530286 3.908852 5.056839 6.402964 2.529881 0.000000 4.965197 2.606626 5.414152 4.461185 3.116665 2.532812 1.550195 5.903978 6.744278 0.000000 6.486156 3.843356 6.409785 5.056632 3.888442 2.525766 1.531107 6.835382 7.581661 2.533151 0.000000 1.435292 7.927226 2.469328 3.692043 4.151935 5.517691 6.349967 2.983903 3.001159 6.053279 7.795585 0.000000 6.103024 1.156196 6.614889 5.775698 4.335086 3.820423 2.487562 6.899056 8.020574 1.450431 3.063621 7.038973 0.000000 3.303111 7.484758 2.179390 1.104708 2.180927 2.838048 4.274999 2.856545 2.764410 5.126228 5.215750 4.583034 6.414855 0.000000 2.531782 7.067456 2.167475 1.109303 2.169310 2.706373 4.142902 3.503005 2.714376 4.519950 5.145123 3.898242 5.931168 1.772659 0.000000 3.323425 5.451451 2.868086 2.178050 1.106422 2.176315 2.809772 2.771510 4.277905 3.561280 4.139057 4.490560 4.525940 2.504292 3.088986 0.000000 2.370642 4.936370 2.719239 2.163348 1.112513 2.184985 2.773946 3.259107 4.140124 2.744622 4.243851 3.577678 3.901835 3.086365 2.563422 1.771207 0.000000 4.194929 5.265630 4.146842 2.736896 2.179011 1.106864 2.184301 5.066416 5.086482 2.722503 2.847855 5.590378 4.127720 3.139792 2.437745 3.094654 2.575642 0.000000 4.801214 5.669790 4.269812 2.795204 2.171794 1.107639 2.175383 4.771504 5.245752 3.485219 2.657123 6.208977 4.647132 2.647256 3.047578 2.513242 3.098477 1.761087 0.000000 5.276424 3.457077 5.193124 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1.17435 0.81412 0.72499 0.55956 0.87600 0.83291 0.89773 0.00843 -0.00252 0.13389 1.17419 0.81428 0.72534 0.70060 0.93100 0.92711 0.87864 0.23692 0.26298 0.14270 1.17421 0.81423 0.72613 0.69377 0.89253 0.91785 0.92183 0.16956 0.23048 0.23408 1.17423 0.81420 0.72589 0.64977 0.88502 0.89517 0.91821 0.13230 0.10833 0.16076 1.17421 0.81427 0.72499 0.69552 0.90114 0.90328 0.92134 0.19108 0.19723 0.22552 1.17431 0.81430 0.74963 0.66459 0.88172 0.80973 0.96743 0.15349 0.11705 0.19856 1.17461 0.81370 0.78498 0.30470 0.89293 0.83467 0.81362 0.16310 0.19250 0.20111 0.51561 0.28525 0.51184 0.27796 0.51688 0.27611 0.51090 0.25983 0.51434 0.28725 0.51427 0.28135 0.51165 0.27228 0.51274 0.24364 0.51592 0.26745 0.51330 0.25968 0.51635 0.27027 0.51189 0.25152 0.51355 0.26237 0.50105 0.24590 0.50205 0.25526 0.51458 0.26268 0.51459 0.27396 0.51356 0.24185 0.52094 0.26550 0.52093 0.26803 0.51620 0.25491 -4.8976 -2.4069 -0.4980 5.4797 -97.2990 -83.9617 -81.1049 -14.1828 -6.8892 -2.3420 -9.8438 3.4935 6.3503 -14.1828 -6.8892 -2.3420 -119.5323 1.3870 -8.7631 -23.3482 -49.7065 -21.6866 14.7528 1.1571 -5.1908 -9.3953 -4936.6540 -908.0286 -334.6606 -350.2720 -79.9263 -68.6281 -25.3578 16.7478 0.0771 -992.4305 -793.4895 -205.1818 -48.2825 -8.5225 -3.2101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.725708 0.000000 1.495519 8.031884 0.000000 2.381666 7.130070 1.551194 0.000000 2.935102 5.609386 2.612721 1.544481 0.000000 4.255512 5.017409 3.966769 2.559160 1.546229 0.000000 5.365329 3.581918 5.224903 3.968023 2.614966 1.551561 0.000000 2.506389 8.092534 1.547336 2.568885 3.098393 4.573933 5.556154 0.000000 2.495655 9.484741 1.546360 2.531977 3.947855 5.082813 6.488598 2.548670 0.000000 5.299882 2.666340 5.576445 4.581864 3.132885 2.555898 1.562806 5.925482 6.955428 0.000000 6.701260 3.808784 6.503022 5.098438 3.961267 2.553497 1.545176 6.938445 7.618673 2.560644 0.000000 1.461144 8.700897 2.517526 3.764690 4.295599 5.673577 6.680756 3.027699 3.064114 6.448159 8.070051 0.000000 6.616572 1.193929 6.914430 5.977991 4.475564 3.884070 2.537332 7.082443 8.342859 1.472447 3.034397 7.658958 0.000000 3.357997 7.620847 2.173320 1.108982 2.186623 2.854183 4.250395 2.848930 2.726009 5.170101 5.207125 4.638104 6.505091 0.000000 2.559390 7.403985 2.156238 1.108253 2.172293 2.721811 4.228935 3.501208 2.713654 4.756022 5.173597 3.955132 6.217100 1.783069 0.000000 3.468340 5.540048 2.934225 2.190131 1.109200 2.175260 2.788267 2.833670 4.324261 3.400399 4.196115 4.655408 4.516414 2.500344 3.093402 0.000000 2.489376 5.348791 2.756983 2.155377 1.106117 2.200171 2.949013 3.289109 4.191304 2.876605 4.377235 3.738415 4.213257 3.077704 2.548877 1.783320 0.000000 4.287580 5.334824 4.230309 2.836913 2.184398 1.110794 2.184644 5.138456 5.193360 2.789949 2.812621 5.711518 4.177123 3.283373 2.546790 3.092564 2.511548 0.000000 4.842380 5.744165 4.234483 2.725378 2.176078 1.109918 2.163690 4.794312 5.137282 3.501692 2.698967 6.279947 4.688512 2.571222 2.920914 2.569143 3.100965 1.774558 0.000000 5.631640 3.625964 5.329595 4.199224 2.807976 2.171776 1.109611 5.350759 6.648415 2.171806 2.171103 6.876266 2.764788 4.344203 4.711817 2.524461 3.255045 3.089552 2.522742 0.000000 2.680491 7.233923 2.197481 2.885235 2.830984 4.333706 5.052170 1.103720 3.507267 5.251808 6.523371 3.204171 6.286435 3.328165 3.855868 2.362167 2.835315 4.989605 4.725242 4.760180 0.000000 2.896768 8.993673 2.209557 3.533933 4.153814 5.651601 6.622115 1.105097 2.739684 6.889583 8.027086 2.873031 8.012235 3.809165 4.344023 3.901215 4.204631 6.159735 5.887310 6.403896 1.790008 0.000000 3.451599 8.337339 2.189207 2.763527 3.333744 4.629087 5.603080 1.105494 2.879165 6.233029 6.877117 4.092175 7.353262 2.599354 3.782120 2.880910 3.835035 5.320923 4.605049 5.273858 1.789741 1.782861 0.000000 2.831225 10.217353 2.210167 3.511488 4.803322 6.057005 7.399845 2.793486 1.105195 7.749968 8.605518 2.837801 9.099705 3.754562 3.733364 5.079894 4.901721 6.183441 6.175601 7.507257 3.768651 2.526646 3.249128 0.000000 2.704727 9.662532 2.189697 2.763244 4.218620 5.139954 6.620637 3.509117 1.104645 7.045646 7.632604 3.349651 8.487539 3.055280 2.478585 4.829541 4.398750 5.015564 5.213464 6.952993 4.352381 3.763574 3.880088 1.792969 0.000000 3.454032 9.846170 2.191898 2.786142 4.243213 5.243796 6.662411 2.825110 1.105607 7.351347 7.692541 4.099041 8.718460 2.516497 3.086780 4.481995 4.732919 5.463761 5.066519 6.732082 3.865851 3.079389 2.714656 1.781943 1.792137 0.000000 4.535976 3.190508 4.935810 4.202360 2.745948 2.766890 2.204158 5.173907 6.395291 1.105774 3.519870 5.562063 2.100029 4.922509 4.499568 2.933314 2.207270 3.097036 3.799512 2.522305 4.411052 6.061719 5.610168 7.083456 6.575144 6.882413 0.000000 5.347331 3.201218 5.788407 4.763381 3.510028 2.800567 2.193268 6.390330 7.059265 1.108491 2.812045 6.502387 2.106870 5.438167 4.679988 4.063191 3.139813 2.575339 3.777577 3.089271 5.821637 7.331494 6.780728 7.871899 6.978674 7.531781 1.779749 0.000000 7.050451 4.749989 6.624498 5.154280 4.218631 2.798717 2.193456 7.022663 7.613394 3.526114 1.105340 8.461394 4.037309 5.025761 5.270477 4.365904 4.865869 3.175829 2.481191 2.515012 6.724659 8.127275 6.794810 8.640703 7.653913 7.529236 4.370015 3.829320 0.000000 6.785031 4.230804 6.720088 5.287695 4.298039 2.815212 2.197618 7.373962 7.741745 2.836985 1.107260 8.164450 3.425947 5.485745 5.128207 4.777977 4.600628 2.619771 3.040471 3.100160 7.029734 8.446939 7.402356 8.748126 7.597814 7.884417 3.839030 2.636318 1.787171 0.000000 7.536401 3.157432 7.399927 6.062081 4.803469 3.525093 2.205853 7.710378 8.593673 2.809050 1.104754 8.849324 2.701780 6.192293 6.200306 4.896220 5.114767 3.826360 3.727427 2.531167 7.182809 8.783806 7.653362 9.548094 8.653948 8.682541 3.829427 3.164343 1.787462 1.789125 0.000000 2.145224 8.736637 2.840326 4.181985 4.546408 6.032854 6.904095 2.738743 3.529305 6.667323 8.372859 1.109273 7.765255 4.959781 4.621030 4.645529 4.019556 6.252288 6.625463 6.930100 2.755942 2.345917 3.818638 3.172122 4.085555 4.421185 5.695609 6.885840 8.752881 8.599620 9.080328 0.000000 2.146667 9.728647 2.845502 4.198103 5.030683 6.365073 7.509883 3.466371 2.788698 7.390410 8.838931 1.109329 8.657839 4.938663 4.269432 5.429584 4.615763 6.339786 6.853426 7.730761 3.926854 3.113861 4.418739 2.270009 2.972589 3.832481 6.561273 7.390554 9.151537 8.886605 9.683001 1.805465 0.000000 2.049233 8.563843 3.410850 4.421556 4.734843 5.992622 6.880544 3.996480 4.015881 6.411024 8.246389 1.102381 7.558103 5.405159 4.454359 5.192644 3.967966 5.900991 6.733851 7.175270 3.976410 3.907114 5.079110 3.841098 4.097894 5.086501 5.510232 6.345171 8.760606 8.251583 8.972302 1.798137 1.797292 0.000000 1.4220698 0.2772238 0.2513142 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6612 LenP2D= 21742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.87D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.602729231271 -560.691820561154 -0.089091329884 -560.875333643193 -0.183513082039 -560.296495689112 0.578837954081 -560.864276107319 -0.567780418207 -560.939341119750 -0.075065012431 -560.939458885425 -0.000117765675 -560.939519247104 -0.000060361679 -560.939529399525 -0.000010152420 -560.939759420242 -0.000230020717 -560.939759611683 -0.000000191441 -560.939759505217 0.000000106465 -560.939759647617 -0.000000142400 -560.939759651163 -0.000000003545 -560.939759651253 -0.000000000090 -560.939759651262 -0.000000000009 -560.939759651273 -0.000000000011 -560.939759651 17 5.584979698734e+02 -2.924127911744e+03 9.948085231729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92686070e+00 -9.46928364e-01 -1.95916757e-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 8 7 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 0.013005793 0.003856254 -0.009988726 0.065864497 0.042417849 0.033150189 0.000289106 -0.011942889 -0.003403333 -0.003553568 -0.001685593 0.001876330 -0.000290268 0.002891147 -0.002483359 -0.000493851 0.000266928 0.005036253 -0.000324562 -0.005944674 0.002605574 0.002401072 0.000480080 0.005411807 -0.002561253 -0.001404721 -0.002207819 -0.015251910 0.001232650 -0.006991590 0.006771132 0.000254907 0.003956448 0.007275348 0.002886222 -0.005599421 -0.055966588 -0.032898113 -0.031342139 -0.000140882 -0.002071019 0.002156646 -0.001008701 0.001964735 0.000810123 0.001448347 -0.001877882 0.001273220 -0.003161407 -0.004798596 0.000022776 0.000447741 0.001642491 -0.002507363 0.000724993 -0.000734584 0.001480110 -0.000729705 -0.000410446 -0.006106527 0.004344939 0.002080543 0.001292435 -0.006717349 0.002750328 0.000688522 -0.000142346 -0.006425010 0.002523720 -0.005950227 0.003834745 0.003037058 0.002439351 -0.000732282 -0.005510892 -0.000262381 -0.006545910 0.003215669 0.008022296 -0.001738005 0.001037860 0.001470675 -0.000685113 0.004016249 -0.001854311 -0.004903334 0.003367208 -0.001606099 -0.000727415 -0.007605892 0.005170907 0.002187000 0.001364101 -0.004558253 0.006746248 0.007871766 -0.010536064 0.002712634 -0.002368145 -0.004566471 0.007320826 -0.000078857 0.065864497 0.011876046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -560.948984898087 -560.949185729629 -0.000200831542 -560.949185700570 0.000000029059 -560.949235376496 -0.000049675926 -560.949233012232 0.000002364264 -560.949235699167 -0.000002686935 -560.949235720471 -0.000000021304 -560.949235737612 -0.000000017141 -560.949235737942 -0.000000000330 -560.949235737988 -0.000000000046 -560.949235737983 0.000000000005 -560.949235738 11 5.578840083027e+02 -2.895803904152e+03 9.810127386100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 939524096 MDV= 828729782 LenX= 828729782 LenY= 828699757 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.754105 -14.006118 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13240 0.85938 0.94181 0.92601 1.16122 1.00412 1.24062 0.38501 0.21513 0.44387 1.16043 0.82964 0.95170 0.74771 1.00688 0.85249 0.85358 0.17938 0.22189 0.22188 1.17457 0.81393 0.74772 0.46485 0.89570 0.74793 0.82853 -0.00107 -0.04917 -0.01487 1.17431 0.81410 0.72410 0.64813 0.85548 0.88272 0.91858 0.03746 0.16506 0.21823 1.17427 0.81421 0.72117 0.63092 0.85432 0.90575 0.90512 0.04759 0.17578 0.17669 1.17431 0.81417 0.72180 0.64583 0.85550 0.89592 0.90073 0.04027 0.16505 0.18484 1.17437 0.81413 0.72539 0.56583 0.86864 0.81940 0.90818 0.01694 0.00007 0.14386 1.17423 0.81431 0.72407 0.70839 0.92609 0.91984 0.87001 0.23664 0.24782 0.14548 1.17424 0.81426 0.72505 0.70035 0.88662 0.90473 0.92125 0.17002 0.20783 0.23692 1.17425 0.81420 0.72806 0.64834 0.85746 0.90367 0.92815 0.10994 0.11294 0.18108 1.17424 0.81430 0.72344 0.70773 0.89891 0.89701 0.91210 0.19182 0.19035 0.21521 1.17435 0.81434 0.74578 0.67426 0.85290 0.82265 0.95802 0.14464 0.13315 0.20586 1.17468 0.81373 0.78868 0.33820 0.90569 0.79599 0.79220 0.14108 0.20652 0.20771 0.51334 0.29240 0.51193 0.27604 0.51521 0.28744 0.51259 0.24724 0.51253 0.28899 0.51336 0.28897 0.51533 0.26996 0.51026 0.24794 0.51159 0.27582 0.50926 0.27249 0.51162 0.27714 0.50901 0.25898 0.50912 0.27555 0.50641 0.22848 0.50406 0.25394 0.51074 0.27261 0.50971 0.28387 0.50984 0.24551 0.51426 0.27721 0.51420 0.28142 0.51388 0.25545 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 O N 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 -0.309560 -0.025582 0.391876 -0.438151 -0.405813 -0.398433 -0.036818 -0.766879 -0.741280 -0.458079 -0.725120 -0.525974 -0.164504 0.194264 0.212034 0.197346 0.240168 0.198477 0.197672 0.214706 0.241800 0.212593 0.218256 0.211236 0.232016 0.215327 0.265114 0.242001 0.216650 0.206424 0.244654 0.208529 0.204383 0.230667 0.00000 -2.08322998e+00 -7.71809169e-01 -1.22596273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2950 -1.9617 -0.3116 5.6554 -102.2514 -81.7322 -82.2757 -12.6182 -8.0521 -2.2633 -13.4983 7.0209 6.4774 -12.6182 -8.0521 -2.2633 -177.8485 12.9646 -11.2999 -18.6732 -43.0578 -30.1393 10.1057 2.4508 -5.4248 -9.3012 -5621.0246 -844.2255 -345.5840 -353.6690 -173.0430 -16.8063 -36.2058 -26.5962 -13.5725 -1011.8040 -878.4947 -198.4178 -64.5655 -16.3953 8.5350 0 -560.9492357 3.309E-9 4.227E-5 -10.0356419,5.2198796,4.8157623,-9.3813109,-5.9865028,-1.6827437 C01 [X(C11H21N1O1)] -2.08323 -0.7718092 -0.1225963 @ -0.000017154 -0.000073821 0.000070435 -0.000060275 -0.000074555 0.000006572 -0.000025031 0.000109526 -0.000094756 -0.000021465 -0.000060916 0.000025909 0.000039923 -0.000000991 0.000015149 -0.000017994 -0.000052361 -0.000029002 -0.000002293 0.000010558 -0.000019446 -0.000036055 0.000029915 0.000112463 -0.000116724 0.000004279 -0.000022661 -0.000041603 -0.000083086 -0.000020434 0.000079402 -0.000026930 0.000013990 -0.000061324 0.000078225 0.000001602 0.000084605 0.000150802 0.000022001 0.000011967 0.000034446 -0.000028221 0.000025391 0.000003541 -0.000010870 -0.000022242 0.000001242 -0.000010945 0.000001412 -0.000051430 0.000018241 0.000003002 -0.000003960 0.000010248 -0.000013935 0.000018966 -0.000042200 0.000006604 0.000011498 0.000022948 -0.000006308 -0.000026851 -0.000030872 0.000056648 -0.000038439 -0.000011063 -0.000003294 0.000017958 -0.000036046 0.000035639 -0.000052674 -0.000018283 0.000024915 0.000016453 0.000017918 0.000030076 0.000046883 -0.000014669 0.000029278 0.000023003 0.000054539 0.000012426 0.000003552 -0.000017464 -0.000009981 0.000040747 -0.000022865 -0.000021607 0.000008387 0.000029168 -0.000041547 -0.000008577 -0.000013198 0.000012428 -0.000037501 -0.000026843 0.000055244 -0.000002473 0.000020346 0.000009872 -0.000015416 0.000028309 162.12379999999996 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000112150 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20576.inp" -scrdir="/scratch/" chk=000112150-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 000112150 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000064 0.092828 0.029412 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.906570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 795.9579218955 172 396 172 51 51 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 34 34 34 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 0 162.12379999999996 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.725708 0.000000 1.495519 8.031884 0.000000 2.381667 7.130070 1.551194 0.000000 2.935102 5.609387 2.612721 1.544480 0.000000 4.255512 5.017409 3.966769 2.559160 1.546229 0.000000 5.365329 3.581917 5.224903 3.968023 2.614967 1.551561 0.000000 2.506390 8.092535 1.547337 2.568886 3.098394 4.573934 5.556155 0.000000 2.495655 9.484741 1.546360 2.531977 3.947854 5.082813 6.488598 2.548670 0.000000 5.299883 2.666340 5.576445 4.581864 3.132886 2.555898 1.562805 5.925483 6.955428 0.000000 6.701260 3.808785 6.503022 5.098438 3.961267 2.553496 1.545176 6.938445 7.618673 2.560643 0.000000 1.461144 8.700897 2.517527 3.764690 4.295599 5.673578 6.680756 3.027699 3.064114 6.448159 8.070051 0.000000 6.616572 1.193929 6.914430 5.977990 4.475563 3.884070 2.537331 7.082443 8.342859 1.472447 3.034397 7.658957 0.000000 3.357998 7.620847 2.173320 1.108982 2.186623 2.854184 4.250396 2.848930 2.726008 5.170101 5.207125 4.638104 6.505092 0.000000 2.559389 7.403985 2.156238 1.108253 2.172293 2.721811 4.228935 3.501209 2.713654 4.756022 5.173597 3.955132 6.217100 1.783069 0.000000 3.468341 5.540048 2.934225 2.190131 1.109200 2.175261 2.788267 2.833670 4.324261 3.400399 4.196115 4.655408 4.516413 2.500345 3.093402 0.000000 2.489376 5.348791 2.756983 2.155376 1.106117 2.200171 2.949012 3.289109 4.191304 2.876605 4.377234 3.738415 4.213257 3.077704 2.548876 1.783320 0.000000 4.287580 5.334824 4.230309 2.836913 2.184399 1.110794 2.184644 5.138456 5.193360 2.789949 2.812621 5.711518 4.177123 3.283373 2.546790 3.092565 2.511547 0.000000 4.842380 5.744165 4.234482 2.725378 2.176077 1.109918 2.163691 4.794311 5.137282 3.501692 2.698967 6.279947 4.688513 2.571222 2.920914 2.569144 3.100964 1.774559 0.000000 5.631640 3.625964 5.329595 4.199224 2.807976 2.171776 1.109612 5.350759 6.648415 2.171806 2.171103 6.876266 2.764788 4.344203 4.711817 2.524460 3.255045 3.089553 2.522742 0.000000 2.680492 7.233924 2.197481 2.885235 2.830985 4.333707 5.052170 1.103721 3.507267 5.251808 6.523371 3.204171 6.286434 3.328166 3.855868 2.362167 2.835315 4.989605 4.725242 4.760180 0.000000 2.896769 8.993672 2.209557 3.533933 4.153814 5.651601 6.622114 1.105097 2.739684 6.889583 8.027086 2.873031 8.012234 3.809165 4.344022 3.901215 4.204631 6.159735 5.887309 6.403896 1.790008 0.000000 3.451599 8.337339 2.189207 2.763527 3.333743 4.629087 5.603080 1.105493 2.879165 6.233029 6.877117 4.092175 7.353261 2.599355 3.782120 2.880910 3.835034 5.320923 4.605049 5.273858 1.789741 1.782860 0.000000 2.831226 10.217354 2.210167 3.511489 4.803322 6.057006 7.399845 2.793486 1.105195 7.749969 8.605518 2.837802 9.099705 3.754562 3.733364 5.079894 4.901721 6.183441 6.175601 7.507257 3.768652 2.526647 3.249129 0.000000 2.704726 9.662531 2.189696 2.763244 4.218619 5.139954 6.620636 3.509117 1.104644 7.045646 7.632603 3.349651 8.487538 3.055279 2.478585 4.829541 4.398749 5.015564 5.213463 6.952992 4.352381 3.763574 3.880088 1.792969 0.000000 3.454032 9.846170 2.191897 2.786142 4.243212 5.243796 6.662411 2.825110 1.105608 7.351346 7.692540 4.099042 8.718460 2.516497 3.086780 4.481995 4.732919 5.463761 5.066518 6.732081 3.865851 3.079389 2.714656 1.781944 1.792137 0.000000 4.535976 3.190508 4.935810 4.202359 2.745949 2.766889 2.204157 5.173908 6.395292 1.105774 3.519870 5.562064 2.100028 4.922510 4.499569 2.933314 2.207270 3.097036 3.799512 2.522305 4.411052 6.061720 5.610168 7.083457 6.575144 6.882413 0.000000 5.347331 3.201218 5.788407 4.763381 3.510028 2.800566 2.193267 6.390331 7.059265 1.108491 2.812045 6.502387 2.106870 5.438168 4.679988 4.063192 3.139814 2.575339 3.777578 3.089271 5.821638 7.331494 6.780728 7.871899 6.978674 7.531781 1.779750 0.000000 7.050451 4.749989 6.624498 5.154280 4.218631 2.798717 2.193456 7.022663 7.613394 3.526113 1.105340 8.461393 4.037309 5.025761 5.270477 4.365904 4.865869 3.175829 2.481191 2.515012 6.724659 8.127274 6.794810 8.640703 7.653912 7.529236 4.370015 3.829319 0.000000 6.785030 4.230805 6.720088 5.287695 4.298038 2.815212 2.197618 7.373962 7.741744 2.836985 1.107260 8.164449 3.425947 5.485744 5.128207 4.777977 4.600628 2.619771 3.040471 3.100161 7.029734 8.446938 7.402356 8.748126 7.597814 7.884416 3.839030 2.636318 1.787170 0.000000 7.536401 3.157432 7.399927 6.062081 4.803469 3.525093 2.205853 7.710378 8.593673 2.809050 1.104754 8.849324 2.701781 6.192293 6.200306 4.896220 5.114767 3.826360 3.727427 2.531167 7.182809 8.783806 7.653362 9.548094 8.653947 8.682540 3.829427 3.164342 1.787461 1.789125 0.000000 2.145223 8.736637 2.840326 4.181984 4.546408 6.032853 6.904094 2.738742 3.529304 6.667322 8.372858 1.109272 7.765254 4.959781 4.621029 4.645528 4.019556 6.252288 6.625462 6.930099 2.755941 2.345917 3.818637 3.172123 4.085555 4.421185 5.695609 6.885840 8.752880 8.599619 9.080328 0.000000 2.146667 9.728647 2.845503 4.198104 5.030684 6.365073 7.509884 3.466371 2.788698 7.390410 8.838931 1.109329 8.657838 4.938663 4.269432 5.429585 4.615763 6.339786 6.853426 7.730761 3.926854 3.113862 4.418739 2.270010 2.972590 3.832482 6.561273 7.390555 9.151537 8.886605 9.683001 1.805465 0.000000 2.049233 8.563843 3.410851 4.421556 4.734843 5.992622 6.880544 3.996481 4.015881 6.411025 8.246389 1.102381 7.558102 5.405159 4.454359 5.192644 3.967966 5.900991 6.733851 7.175270 3.976410 3.907115 5.079110 3.841099 4.097893 5.086502 5.510233 6.345171 8.760605 8.251583 8.972302 1.798138 1.797292 0.000000 C11H21NO 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 0 162.12379999999996 AuxInfo=1/0/N:11,8,9,12,5,6,10,4,13,7,3,2,1/E:(2,3)/CRV:9.2,12.1/rA:34ON1CCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s3;s3;s7;s7;s1;s2s10;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4220697 0.2772238 0.2513142 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= 7260 NPrTT= 35847 LenC2= 6612 LenP2D= 21742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.87D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -560.628870655020 -560.704568242163 -0.075697587143 -560.858923321392 -0.154355079229 -560.044234853023 0.814688468369 -560.839645489762 -0.795410636739 -560.948868021204 -0.109222531442 -560.948892202053 -0.000024180849 -560.949044811399 -0.000152609346 -560.949069455598 -0.000024644200 -560.949197982270 -0.000128526672 -560.949198022439 -0.000000040169 -560.949198028761 -0.000000006321 -560.949198199008 -0.000000170247 -560.949198205049 -0.000000006041 -560.949198205185 -0.000000000136 -560.949198205222 -0.000000000037 -560.949198205219 0.000000000003 -560.949198205 17 5.578841846472e+02 -2.895804117406e+03 9.810128126584e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 939524096 MDV= 828729490 LenX= 828729490 LenY= 828699465 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283515. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.17D-15 1.00D-09 XBig12= 1.36D+02 3.42D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.17D-15 1.00D-09 XBig12= 1.24D+02 3.49D+00. 102 vectors produced by pass 2 Test12= 6.17D-15 1.00D-09 XBig12= 5.23D-01 7.52D-02. 102 vectors produced by pass 3 Test12= 6.17D-15 1.00D-09 XBig12= 1.65D-04 9.93D-04. 40 vectors produced by pass 4 Test12= 6.17D-15 1.00D-09 XBig12= 7.70D-09 1.80D-05. 3 vectors produced by pass 5 Test12= 6.17D-15 1.00D-09 XBig12= 1.84D-13 4.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 451 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.614 5.500 121.538 4.408 0.750 104.554 220.714 17.847 191.857 13.300 1.383 179.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1610.700S Wed Oct 4 09:08:50 2017 -18.75411 -14.00612 -9.95954 -9.94243 -9.93782 -9.93276 -9.92051 -9.89814 -9.89321 -9.89073 -9.88892 -9.88789 -9.88755 -0.92032 -0.82957 -0.75533 -0.73158 -0.68777 -0.65507 -0.62748 -0.62300 -0.60565 -0.54680 -0.51825 -0.48952 -0.46475 -0.43687 -0.42639 -0.41630 -0.40934 -0.39899 -0.38228 -0.37992 -0.37324 -0.35961 -0.35497 -0.34406 -0.33832 -0.32901 -0.32473 -0.31760 -0.31573 -0.29833 -0.29540 -0.29156 -0.28426 -0.28089 -0.27472 -0.27152 -0.24962 -0.20026 -0.00683 -0.00164 0.05197 0.06822 0.08253 0.08977 0.09464 0.10479 0.10907 0.11104 0.11689 0.12063 0.12265 0.12671 0.13573 0.14222 0.14817 0.15601 0.15857 0.16042 0.16430 0.17128 0.17459 0.18707 0.19030 0.19534 0.19995 0.20534 0.21021 0.21796 0.23551 0.23913 0.24264 0.25027 0.26110 0.26525 0.27190 0.28291 0.28667 0.29830 0.31041 0.31414 0.32235 0.32889 0.34275 0.35532 0.35761 0.36306 0.36951 0.38051 0.38403 0.39219 0.40743 0.41351 0.42946 0.43261 0.44566 0.45519 0.47954 0.49118 0.50772 0.51426 0.53041 0.55140 0.57046 0.57107 0.58989 0.64536 0.68840 0.71945 0.75356 0.78307 0.82669 0.84917 0.86640 0.89020 0.90245 0.92873 0.94092 0.94534 0.95816 0.98067 1.00270 1.02845 1.03075 1.03337 1.05696 1.06451 1.07746 1.09552 1.10473 1.10862 1.12146 1.14569 1.16555 1.17157 1.20380 1.21596 1.21760 1.25040 1.26184 1.28567 1.31245 1.32369 1.36120 1.41952 1.51740 1.73543 22.43423 22.48511 22.53850 22.56750 22.60922 22.62958 22.64309 22.64978 22.65305 22.68015 22.69939 31.49501 41.55322 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 O N 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 -0.309573 -0.025570 0.391862 -0.438163 -0.405841 -0.398334 -0.036781 -0.766898 -0.741197 -0.457953 -0.725094 -0.525946 -0.164578 0.194273 0.212033 0.197336 0.240169 0.198431 0.197660 0.214682 0.241803 0.212591 0.218271 0.211203 0.231992 0.215311 0.265107 0.241962 0.216636 0.206410 0.244639 0.208522 0.204370 0.230666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.309573 -0.025570 0.391862 -0.031857 0.031663 -0.002243 0.177901 -0.094233 -0.082692 0.049116 -0.057409 0.117612 -0.164578 0.00000 -2.05725422e+00 -8.44714465e-01 -6.65114621e-02 1.53614017e+02 5.50003447e+00 1.21537780e+02 4.40772176e+00 7.49927754e-01 1.04554233e+02 -17.0794 -6.1434 -0.0002 0.0003 0.0007 6.6516 17.3971 39.8871 46.2635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0888 39.7703 46.0792 67.7769 91.5673 113.2669 115.9144 152.5329 167.8055 197.3044 210.9694 219.1088 231.4169 254.3947 278.8450 320.6743 348.1397 358.7098 371.5495 393.1361 406.2040 428.3648 482.4012 538.1834 558.8948 690.0281 734.1486 796.1568 817.2421 852.8927 877.1063 909.6543 914.2759 942.4586 952.6512 976.5173 999.0528 1017.0123 1034.9002 1067.8126 1078.9808 1100.8204 1111.4759 1132.8178 1141.7465 1151.6940 1177.0065 1199.8034 1231.3140 1250.7176 1256.0542 1273.4412 1291.6184 1307.1350 1311.4913 1330.1925 1345.4318 1358.4374 1370.8786 1387.4474 1392.8326 1433.7018 1442.1870 1444.5721 1457.2008 1459.3707 1461.4195 1470.0819 1475.3623 1478.1934 1478.5343 1480.6572 1484.3726 1491.3703 2193.3887 2940.3828 2951.5159 2968.7073 2972.8897 2973.6335 2976.7302 2979.6827 2985.7705 2988.0030 3005.7109 3017.6140 3025.5034 3049.2534 3053.9518 3067.7199 3070.8525 3077.1659 3079.2143 3084.8916 3089.6163 3091.1525 3.2813 3.5890 3.9379 2.2985 2.7179 1.8678 3.0844 3.5254 1.1275 1.6031 2.5853 1.3169 1.5093 1.2562 1.8541 2.9080 2.5345 2.6168 3.5356 2.4595 2.5460 2.6883 3.1851 3.7861 3.1537 3.7735 1.1927 1.8101 2.5825 1.8255 1.5244 1.5026 1.9648 1.8014 2.4753 1.3991 1.5524 5.9132 3.4533 2.0174 1.7308 2.2335 1.2702 1.7759 1.8795 1.4043 2.4088 1.9052 1.3793 1.4398 2.0322 1.2991 1.2151 1.2377 1.3531 1.3540 1.5410 1.5704 1.2247 1.2165 1.2098 1.1250 1.0826 1.0825 1.0661 1.0698 1.0526 1.0540 1.0603 1.0483 1.0522 1.0826 1.0566 1.0567 12.4229 1.0330 1.0600 1.0598 1.0413 1.0634 1.0697 1.0375 1.0368 1.0649 1.0968 1.1021 1.0991 1.0996 1.1030 1.0987 1.0990 1.0982 1.0996 1.1002 1.0984 1.0987 0.0004 0.0033 0.0049 0.0062 0.0134 0.0141 0.0244 0.0483 0.0187 0.0368 0.0678 0.0372 0.0476 0.0479 0.0849 0.1762 0.1810 0.1984 0.2876 0.2240 0.2475 0.2906 0.4367 0.6461 0.5804 1.0586 0.3787 0.6760 1.0162 0.7824 0.6910 0.7325 0.9677 0.9427 1.3236 0.7861 0.9129 3.6035 2.1791 1.3553 1.1872 1.5947 0.9245 1.3427 1.4436 1.0974 1.9661 1.6159 1.2321 1.3270 1.8890 1.2412 1.1943 1.2459 1.3713 1.4116 1.6435 1.7074 1.3561 1.3797 1.3828 1.3625 1.3267 1.3310 1.3338 1.3424 1.3246 1.3420 1.3598 1.3496 1.3552 1.3984 1.3717 1.3847 35.2132 5.2622 5.4408 5.5031 5.4220 5.5404 5.5848 5.4271 5.4456 5.6017 5.8379 5.9129 5.9276 6.0238 6.0611 6.0919 6.1062 6.1265 6.1430 6.1686 6.1774 6.1855 0.7613 0.2831 3.6841 8.6745 1.4013 0.6637 3.3065 2.0140 0.7210 0.0335 0.3632 0.1057 2.1969 1.1206 0.6828 1.9245 1.5534 0.8197 0.1139 1.5363 3.4536 2.9796 3.7075 1.2798 0.1336 8.1196 8.2878 1.5923 3.1523 3.5424 3.9699 0.5962 3.2959 0.5064 6.7529 0.0237 3.5509 70.7081 2.3558 4.5985 10.2545 3.1598 0.1334 4.7965 18.0777 8.0869 30.2611 17.4094 11.1682 9.0999 32.7190 3.1970 0.7743 12.7785 9.4901 8.9427 2.4246 1.5197 32.3692 23.5836 18.5288 1.5384 2.5717 5.3535 4.9347 5.5188 1.1438 9.6954 4.8133 13.5426 3.0417 11.3515 12.4888 17.5761 17.5853 77.3530 12.3712 3.0494 18.0338 19.4072 45.2548 35.9211 19.9215 9.1450 23.2587 73.4348 5.6241 14.6198 47.8969 53.2738 1.1660 85.5608 33.5347 23.8529 4.1804 60.6025 8 7 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 -0.05 -0.07 -0.09 0.04 -0.08 0.13 0.00 0.01 0.03 0.00 0.00 0.05 0.01 0.03 -0.03 -0.01 0.03 -0.07 0.00 -0.02 -0.05 0.07 0.15 0.00 -0.01 -0.05 0.16 -0.01 0.04 0.11 -0.01 0.03 -0.19 -0.05 -0.06 -0.12 0.02 -0.02 0.12 0.02 0.03 0.10 -0.03 -0.06 0.06 0.05 0.04 -0.03 -0.02 0.02 -0.04 -0.01 0.09 -0.07 -0.02 0.02 -0.13 0.03 -0.15 -0.05 0.07 0.18 -0.11 0.07 0.15 0.00 0.11 0.21 0.07 0.00 -0.02 0.12 -0.04 -0.18 0.19 0.01 0.03 0.29 0.01 0.01 0.23 -0.06 0.18 0.11 -0.01 -0.02 -0.32 -0.03 0.17 -0.20 0.00 -0.02 -0.16 0.02 0.03 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