Gaussian 09 GINC-KIMIK2033 CBGUSER 000174080 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21704.inp" -scrdir="/scratch/" chk=000174080.chk nprocshared=4 mem=7500MB #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 000174080 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 3 4 16 17 7 18 19 10 20 21 6 8 22 23 9 24 25 11 26 27 12 28 29 13 30 31 14 32 33 12 34 35 15 36 37 38 39 40 41 1.2261 1.5324 1.5321 1.0969 1.097 1.5332 1.0976 1.0976 1.5292 1.0972 1.0972 1.5306 1.5299 1.0975 1.0974 1.5319 1.0967 1.0967 1.5019 1.0972 1.0969 1.5009 1.0966 1.0967 1.5264 1.0972 1.0973 1.5211 1.096 1.096 1.3413 1.0871 1.0873 1.5109 1.0955 1.0956 1.0947 1.0947 1.0944 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 16 2 2 2 7 7 18 2 2 2 10 10 20 6 6 6 8 8 22 5 5 5 9 9 24 3 3 3 11 11 26 5 5 5 12 12 28 6 6 6 13 13 30 4 4 4 14 14 32 7 7 12 8 8 11 9 9 9 15 15 36 10 10 10 38 38 39 1 1 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 34 11 35 35 15 36 37 36 37 37 38 39 40 39 40 40 13 41 41 113.276 109.1653 109.1091 109.1876 109.0835 106.8161 113.2834 108.9996 109.1136 109.2379 109.3607 106.6291 113.3766 109.166 108.8357 109.189 109.3182 106.7414 111.268 109.5549 109.3889 109.5863 109.9649 106.9796 111.2534 109.5885 109.7179 109.3805 109.6004 107.211 113.285 109.0878 109.2181 110.4193 108.1349 106.4602 111.2661 109.6471 109.6866 108.3321 110.868 106.9292 112.4444 109.5139 109.5558 109.446 109.2528 106.4478 111.3497 109.7892 109.7852 109.1295 109.4292 107.2652 123.7127 116.7362 119.5511 123.7881 116.8047 119.4054 113.968 110.0599 110.1522 107.2327 107.2694 107.933 111.0289 110.9959 110.2417 108.3162 108.065 108.0867 124.9435 120.2776 114.7788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 26 26 27 27 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 34 34 9 9 36 36 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 26 27 11 26 27 11 26 27 14 32 33 14 32 33 14 32 33 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 12 34 12 34 12 34 11 35 11 35 11 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 8 35 8 35 1 41 1 41 1 41 179.5998 57.7602 -58.3211 -58.5106 179.6499 63.5685 57.884 -63.9555 179.9632 -179.0631 -57.103 59.0503 59.0597 -178.9802 -62.8269 -57.3331 64.627 -179.2197 -179.135 -55.71 60.2763 -57.4288 65.9961 -178.0176 58.9238 -177.6512 -61.6649 -177.0682 -56.0991 61.5881 60.9845 -178.0464 -60.3592 -55.4512 65.5178 -176.7949 178.1194 57.0324 -60.4303 56.7871 -64.2999 178.2373 -60.1843 178.7287 61.2659 178.6532 58.8303 -58.3067 -60.0328 -179.8557 63.0074 57.2927 -62.5302 -179.6672 -178.6005 59.4923 -56.9099 -57.3917 -179.2989 64.2989 59.8807 -62.0265 -178.4287 118.5116 -61.4147 -4.1786 175.8951 -120.2877 59.786 122.2474 -58.2533 -117.1525 62.3468 -0.1128 179.3865 -179.751 -59.2549 59.6378 -57.8053 62.6908 -178.4165 58.3861 178.8823 -62.225 60.4101 -60.1318 -179.8638 -60.9444 178.5137 58.7817 -178.0388 61.4193 -58.3127 -179.8312 0.6818 0.0931 -179.3939 -0.7595 179.4102 -122.8261 57.3437 121.4508 -58.3795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 7830 LenP2D= 24456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.63D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00308 0.00342 0.00344 0.00348 0.00359 0.00372 0.00401 0.00419 0.00494 0.00625 0.00755 0.01615 0.01938 0.03011 0.03431 0.03461 0.03480 0.03500 0.03525 0.03529 0.03538 0.03540 0.04061 0.04128 0.04641 0.04781 0.04796 0.04807 0.04815 0.04831 0.04843 0.04874 0.04990 0.05439 0.05500 0.05536 0.05618 0.08262 0.08357 0.08387 0.08403 0.08451 0.08456 0.08470 0.09388 0.09452 0.09910 0.12214 0.12222 0.12223 0.12255 0.12284 0.12291 0.12303 0.12899 0.12919 0.13453 0.15920 0.15998 0.16000 0.16002 0.16081 0.16144 0.21450 0.21841 0.21885 0.21901 0.21906 0.21916 0.21930 0.21979 0.21996 0.22014 0.22095 0.22598 0.24403 0.28465 0.29227 0.29283 0.29328 0.29410 0.29505 0.29634 0.30032 0.30737 0.31164 0.32210 0.33185 0.33458 0.33822 0.33959 0.33963 0.33977 0.33984 0.33991 0.33996 0.33998 0.34011 0.34014 0.34028 0.34031 0.34047 0.34057 0.34096 0.34119 0.34127 0.34160 0.34191 0.34235 0.34276 0.34358 0.34725 0.35143 0.36063 0.59554 0.87952 RFO step: Lambda=-4.39707763D-08. 1 2 3 0.00159781 0.00000108 0.00000000 0.00000083 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.37049 2.91967 2.92025 2.09865 2.09817 2.93406 2.09487 2.09759 2.92135 2.09789 2.09818 2.91955 2.93339 2.09432 2.09693 2.91849 2.09863 2.09914 2.86166 2.09413 2.10038 2.86202 2.10075 2.09432 2.90879 2.09226 2.09201 2.91789 2.09638 2.09620 2.56837 2.08432 2.08405 2.86861 2.10284 2.10270 2.09103 2.09088 2.08941 2.12180 1.97926 1.90706 1.90629 1.90669 1.90694 1.85338 1.96938 1.91602 1.90893 1.90385 1.90600 1.85621 1.97698 1.90856 1.90848 1.90662 1.90550 1.85364 1.96797 1.91627 1.90837 1.90517 1.90648 1.85622 1.97184 1.90533 1.90435 1.91227 1.91219 1.85412 1.97474 1.91117 1.88586 1.91524 1.91329 1.85982 1.97349 1.88648 1.91228 1.91248 1.91565 1.85981 1.96313 1.91959 1.91972 1.90538 1.90677 1.84548 1.97295 1.90511 1.90445 1.91167 1.91184 1.85402 2.18817 2.02400 2.07100 2.18921 2.02323 2.07075 2.00931 1.93860 1.93914 1.87062 1.87066 1.82456 1.93718 1.93690 1.94691 1.87762 1.88108 1.88135 2.18295 2.10046 1.99977 -3.13850 1.01715 -1.01329 -1.00704 -3.13458 1.11817 1.01346 -1.11408 3.13867 -3.13966 -1.00876 1.01411 1.01186 -3.14043 -1.11756 -1.00880 1.12210 -3.13821 3.09533 -1.04547 0.97363 -1.05347 1.08891 3.10802 0.96847 3.11085 -1.15323 -3.14034 -1.00820 1.01096 1.01087 -3.14018 -1.12102 -1.00926 1.12288 -3.14115 -3.13933 1.01154 -1.00781 1.01541 -1.11690 -3.13625 -1.01485 3.13602 1.11667 3.08234 0.96203 -1.05800 -1.06615 3.09673 1.07670 0.95679 -1.16351 3.09964 3.13720 1.00943 -1.01633 -1.01756 3.13785 1.11209 1.01009 -1.11769 3.13974 2.12189 -1.01302 -0.01823 3.13005 -2.05510 1.09318 2.12734 -1.01057 -2.05027 1.09501 -0.01365 3.13163 -3.13789 -1.00813 1.01505 -1.00207 1.12769 -3.13232 1.00833 3.13808 -1.12192 1.04451 -1.04248 -3.14066 -1.08396 3.11224 1.01407 -3.11093 1.08526 -1.01291 -3.13668 0.00113 -0.00194 3.13587 0.00036 -3.14158 -2.16562 0.97561 2.16708 -0.97487 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00003 0.00003 0.00005 0.00001 0.00001 0.00002 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00027 0.00018 0.00019 0.00010 0.00015 0.00015 0.00006 0.00017 0.00017 0.00008 0.00026 0.00031 0.00026 0.00031 0.00036 0.00041 -0.00023 -0.00011 -0.00014 -0.00002 -0.00018 -0.00007 0.00006 -0.00004 0.00016 0.00006 -0.00004 0.00017 0.00013 0.00003 0.00024 0.00002 0.00004 0.00004 0.00002 0.00004 0.00004 0.00001 0.00002 0.00003 0.00001 -0.00011 -0.00005 -0.00017 0.00003 -0.00002 0.00008 0.00003 -0.00003 -0.00008 0.00004 0.00008 0.00002 0.00006 0.00003 -0.00010 0.00002 0.00005 0.00004 0.00004 0.00004 0.00005 -0.00001 0.00003 0.00005 0.00002 0.00004 0.00005 0.00003 0.00007 0.00009 0.00000 0.00006 0.00006 0.00007 0.00002 0.00001 0.00004 0.00004 0.00004 -0.00005 0.00009 0.00008 0.00018 0.00002 0.00000 0.00005 0.00005 0.00002 0.00014 -0.00009 0.00003 -0.00001 0.00004 0.00002 0.00002 -0.00011 -0.00006 -0.00006 0.00014 0.00008 0.00002 -0.00006 -0.00001 0.00005 0.00001 0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00004 0.00002 0.00002 -0.00007 0.00002 0.00000 0.00004 0.00001 0.00001 0.00020 0.00006 0.00001 -0.00013 -0.00010 -0.00005 0.00006 0.00002 0.00000 -0.00006 -0.00006 0.00003 -0.00011 0.00004 0.00001 -0.00001 -0.00001 0.00010 -0.00005 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00009 0.00006 0.00009 -0.00010 -0.00002 0.00007 -0.00007 -0.00004 -0.00001 0.00001 0.00007 0.00004 0.00000 0.00006 -0.00006 0.00038 0.00033 0.00037 0.00039 0.00034 0.00038 0.00042 0.00036 0.00041 0.00013 0.00009 0.00012 0.00013 0.00009 0.00012 0.00007 0.00003 0.00006 0.00060 0.00062 0.00059 0.00054 0.00056 0.00054 0.00069 0.00071 0.00068 0.00030 0.00032 0.00033 0.00035 0.00037 0.00039 0.00033 0.00035 0.00036 -0.00018 -0.00020 -0.00022 -0.00020 -0.00022 -0.00024 -0.00022 -0.00023 -0.00025 0.00005 0.00007 0.00001 0.00005 0.00007 0.00002 0.00011 0.00013 0.00007 0.00001 0.00008 -0.00007 0.00002 0.00008 -0.00007 0.00005 0.00012 -0.00003 0.00207 0.00218 0.00195 0.00206 0.00214 0.00225 -0.00034 0.00001 -0.00032 0.00003 -0.00035 0.00000 0.00010 -0.00005 0.00013 0.00007 -0.00009 0.00009 0.00017 0.00002 0.00020 -0.00026 -0.00020 -0.00022 -0.00026 -0.00020 -0.00022 -0.00026 -0.00021 -0.00023 0.00004 -0.00032 -0.00008 -0.00043 0.00027 0.00031 0.00034 0.00038 0.00031 0.00035 2.37053 2.91974 2.92026 2.09871 2.09820 2.93396 2.09489 2.09764 2.92139 2.09793 2.09823 2.91960 2.93338 2.09435 2.09698 2.91852 2.09867 2.09918 2.86169 2.09420 2.10047 2.86203 2.10080 2.09438 2.90886 2.09227 2.09202 2.91793 2.09643 2.09625 2.56832 2.08440 2.08414 2.86878 2.10286 2.10270 2.09109 2.09093 2.08943 2.12194 1.97917 1.90709 1.90628 1.90672 1.90697 1.85340 1.96927 1.91596 1.90887 1.90398 1.90608 1.85623 1.97691 1.90855 1.90853 1.90662 1.90552 1.85365 1.96791 1.91629 1.90834 1.90520 1.90649 1.85624 1.97177 1.90535 1.90436 1.91231 1.91220 1.85413 1.97494 1.91123 1.88587 1.91511 1.91319 1.85977 1.97356 1.88650 1.91229 1.91242 1.91558 1.85985 1.96301 1.91963 1.91973 1.90536 1.90677 1.84558 1.97290 1.90511 1.90449 1.91171 1.91182 1.85401 2.18816 2.02400 2.07100 2.18919 2.02320 2.07079 2.00921 1.93866 1.93923 1.87052 1.87065 1.82463 1.93711 1.93686 1.94690 1.87763 1.88115 1.88139 2.18296 2.10052 1.99971 -3.13812 1.01747 -1.01292 -1.00665 -3.13424 1.11854 1.01388 -1.11371 3.13907 -3.13953 -1.00867 1.01423 1.01198 -3.14034 -1.11744 -1.00873 1.12213 -3.13815 3.09593 -1.04486 0.97423 -1.05293 1.08947 3.10856 0.96916 3.11155 -1.15255 -3.14004 -1.00788 1.01130 1.01122 -3.13981 -1.12063 -1.00893 1.12323 -3.14078 -3.13951 1.01135 -1.00803 1.01521 -1.11712 -3.13649 -1.01507 3.13578 1.11641 3.08238 0.96210 -1.05799 -1.06610 3.09681 1.07672 0.95690 -1.16339 3.09971 3.13721 1.00951 -1.01640 -1.01755 3.13793 1.11203 1.01014 -1.11757 3.13971 2.12396 -1.01084 -0.01629 3.13210 -2.05296 1.09543 2.12699 -1.01056 -2.05059 1.09504 -0.01399 3.13164 -3.13778 -1.00818 1.01518 -1.00200 1.12760 -3.13222 1.00850 3.13810 -1.12172 1.04425 -1.04269 -3.14088 -1.08421 3.11204 1.01384 -3.11120 1.08505 -1.01314 -3.13665 0.00081 -0.00202 3.13544 0.00064 -3.14127 -2.16529 0.97599 2.16739 -0.97452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.006294 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.733549e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 3 4 16 17 7 18 19 10 20 21 6 8 22 23 9 24 25 11 26 27 12 28 29 13 30 31 14 32 33 12 34 35 15 36 37 38 39 40 41 1.2544 1.545 1.5453 1.1106 1.1103 1.5526 1.1086 1.11 1.5459 1.1102 1.1103 1.545 1.5523 1.1083 1.1096 1.5444 1.1105 1.1108 1.5143 1.1082 1.1115 1.5145 1.1117 1.1083 1.5393 1.1072 1.107 1.5441 1.1094 1.1093 1.3591 1.103 1.1028 1.518 1.1128 1.1127 1.1065 1.1064 1.1057 1.1228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 16 2 2 2 7 7 18 2 2 2 10 10 20 6 6 6 8 8 22 5 5 5 9 9 24 3 3 3 11 11 26 5 5 5 12 12 28 6 6 6 13 13 30 4 4 4 14 14 32 7 7 12 8 8 11 9 9 9 15 15 36 10 10 10 38 38 39 1 1 13 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 4 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 12 34 34 11 35 35 15 36 37 36 37 37 38 39 40 39 40 40 13 41 41 113.4031 109.2667 109.2223 109.245 109.2599 106.1909 112.8371 109.7799 109.3735 109.0823 109.2055 106.3533 113.2724 109.3524 109.3481 109.241 109.1774 106.2057 112.7563 109.7942 109.3416 109.1581 109.233 106.3534 112.9781 109.1674 109.1114 109.5648 109.5607 106.2334 113.1444 109.5022 108.0517 109.7351 109.6236 106.5598 113.0728 108.0872 109.5658 109.577 109.7585 106.5593 112.479 109.9843 109.9917 109.1702 109.2501 105.738 113.0416 109.1546 109.1172 109.5305 109.5403 106.2274 125.3727 115.9668 118.6595 125.4322 115.9223 118.6452 115.1248 111.0739 111.1045 107.1784 107.1812 104.5395 110.992 110.9762 111.5497 107.5797 107.7777 107.7932 125.0741 120.3475 114.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 26 26 27 27 5 5 28 28 29 29 6 6 6 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 7 7 34 34 9 9 36 36 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 26 27 11 26 27 11 26 27 14 32 33 14 32 33 14 32 33 9 24 25 9 24 25 9 24 25 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 12 34 12 34 12 34 11 35 11 35 11 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 8 35 8 35 1 41 1 41 1 -179.8229 58.2783 -58.0574 -57.6993 -179.5981 64.0662 58.0669 -63.832 179.8323 -179.8893 -57.7978 58.1042 57.9751 -179.9334 -64.0314 -57.7999 64.2916 -179.8064 177.3494 -59.9013 55.785 -60.3594 62.3899 178.0762 55.4891 178.2384 -66.0752 -179.9281 -57.7656 57.9238 57.9184 -179.9191 -64.2297 -57.8263 64.3362 -179.9744 -179.8702 57.9572 -57.7432 58.1788 -63.9938 -179.6942 -58.1468 179.6806 63.9802 176.6048 55.1205 -60.6187 -61.086 177.4296 61.6904 54.82 -66.6643 177.5965 179.7484 57.836 -58.2313 -58.302 179.7856 63.7183 57.8737 -64.0388 179.8939 121.5752 -58.0417 -1.0447 179.3384 -117.7487 62.6344 121.8874 -57.9012 -117.4718 62.7395 -0.7819 179.4295 -179.7877 -57.7616 58.1582 -57.4144 64.6117 -179.4685 57.7728 179.7989 -64.2814 59.8457 -59.7298 -179.9465 -62.1061 178.3183 58.1017 -178.2434 62.181 -58.0357 -179.7187 0.0647 -0.1113 179.6721 0.0208 -179.9995 -124.081 55.8986 124.1647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.441483 0.000000 10.145837 1.532422 0.000000 11.963870 1.532071 2.559504 0.000000 5.260388 6.917816 5.529288 7.839147 0.000000 4.378571 8.369759 6.934059 9.250763 1.530569 0.000000 9.856142 2.560554 1.533198 3.931542 4.845284 6.249355 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13252 0.85918 0.97989 0.85023 1.30343 1.10283 0.97205 0.41118 0.26038 0.30358 1.17427 0.81420 0.72549 0.60308 0.87578 0.89114 0.90569 0.08228 0.12616 0.17896 1.17428 0.81421 0.72704 0.59754 0.87605 0.88635 0.90620 0.07928 0.13925 0.17917 1.17428 0.81421 0.72652 0.59633 0.87785 0.88924 0.90431 0.07438 0.13208 0.16867 1.17428 0.81421 0.72689 0.59913 0.86822 0.88927 0.91379 0.05811 0.14118 0.19827 1.17426 0.81419 0.72462 0.60713 0.87609 0.88621 0.91165 0.07180 0.12766 0.18257 1.17424 0.81417 0.72703 0.63316 0.88610 0.89142 0.91218 0.10636 0.14617 0.17730 1.17424 0.81417 0.72708 0.63170 0.88472 0.89064 0.91623 0.09741 0.14936 0.18611 1.17424 0.81425 0.72449 0.60546 0.85837 0.89972 0.92210 0.06000 0.12838 0.19179 1.17426 0.81426 0.72648 0.58782 0.87570 0.89282 0.90637 0.09814 0.11982 0.17430 1.17444 0.81403 0.75580 0.47191 0.91311 0.76110 0.92086 0.02949 0.24753 0.12923 1.17444 0.81402 0.75591 0.46934 0.91337 0.76162 0.92076 0.02900 0.24703 0.12723 1.17423 0.81415 0.73125 0.60873 0.89130 0.89535 0.91639 0.09153 0.13135 0.20331 1.17422 0.81433 0.72688 0.66878 0.91418 0.89387 0.91415 0.21036 0.17030 0.21351 1.17465 0.81396 0.79954 0.46033 0.94177 0.83836 0.70218 0.14184 0.07838 0.13262 0.51898 0.28829 0.51924 0.28582 0.51791 0.27060 0.51917 0.28434 0.51883 0.28686 0.51883 0.29117 0.51760 0.26451 0.51890 0.27701 0.51955 0.28568 0.51918 0.28594 0.51844 0.27530 0.51659 0.28197 0.51665 0.28016 0.51868 0.27128 0.51621 0.26587 0.51610 0.26480 0.51952 0.28065 0.51945 0.27902 0.52287 0.23918 0.52254 0.23757 0.51140 0.25586 0.51120 0.25550 0.51561 0.27273 0.51563 0.27208 0.51627 0.26631 0.52053 0.30588 -0.0820 2.5172 -1.3110 2.8393 -90.5177 -106.6009 -92.7536 -15.7012 8.4547 2.6328 6.1064 -9.9768 3.8705 -15.7012 8.4547 2.6328 -104.6249 20.4469 2.4971 35.0622 110.2057 -55.3946 -18.7377 3.3409 -6.4429 -27.3212 -12714.2829 -1439.5010 -230.1512 -382.5264 366.8310 -31.4982 8.6796 -11.9809 -6.4243 -2822.1642 -2216.7305 -264.7578 117.3942 49.1029 41.5276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.835489 0.000000 10.482659 1.545022 0.000000 12.435665 1.545327 2.582982 0.000000 5.375414 7.093187 5.668274 8.045995 0.000000 4.444984 8.564089 7.098827 9.481368 1.544960 0.000000 10.112889 2.580663 1.552636 3.967737 4.949530 6.376996 0.000000 6.845864 6.375558 4.950046 7.490722 1.552285 2.579110 3.973746 0.000000 2.915580 9.470211 8.042977 10.257823 2.575847 1.544400 7.484588 3.961634 0.000000 13.838141 2.581788 3.965640 1.545911 9.464548 10.931815 5.162411 8.883267 11.699368 0.000000 8.937587 3.933993 2.559714 5.142062 3.661896 4.990514 1.514326 2.554930 6.198870 6.482773 0.000000 7.896268 4.986785 3.660529 6.201758 2.558522 3.932042 2.554074 1.514518 5.133527 7.522242 1.359122 0.000000 2.462987 10.916974 9.457213 11.699191 3.946920 2.563663 8.868339 5.142735 1.539267 13.163269 7.510021 6.462219 0.000000 14.580321 3.961128 5.160301 2.577319 10.515111 11.941668 6.507501 10.047198 12.607694 1.544080 7.719185 8.761704 14.052905 0.000000 1.254410 11.952387 10.531633 12.636912 5.155471 3.942674 10.051103 6.492703 2.580286 14.081689 8.762686 7.712150 1.518001 14.887630 0.000000 12.604607 1.110557 2.180084 2.180070 7.649783 9.084928 2.804267 6.740406 10.113280 2.810384 4.203015 5.353067 11.520729 4.249390 12.638364 0.000000 11.822945 1.110303 2.179319 2.180074 7.161111 8.683277 2.806374 6.528231 9.525966 2.809145 4.231224 5.062582 11.014749 4.249389 12.003674 1.775882 0.000000 9.723039 2.185223 1.108556 2.822183 5.235153 6.682521 2.182882 4.816579 7.453345 4.263577 2.809794 3.622215 8.906177 5.289840 9.872914 3.098862 2.539134 0.000000 10.664763 2.181051 1.109996 2.814660 5.892511 7.203432 2.185551 5.107967 8.196595 4.257235 2.774681 4.025463 9.530976 5.281843 10.641108 2.536203 3.095831 1.775922 0.000000 11.809879 2.181165 2.812444 1.110158 7.755665 9.182777 4.260076 7.412284 9.810736 2.180234 5.278438 6.187902 11.267056 2.804698 12.101530 3.096438 2.537544 2.596462 3.137847 0.000000 12.595132 2.181224 2.814830 1.110312 8.211414 9.566056 4.259782 7.601990 10.384636 2.179522 5.257707 6.429506 11.764981 2.803033 12.734180 2.535699 3.096445 3.148266 2.590164 1.775742 0.000000 5.355993 6.685526 5.243517 7.464947 1.108266 2.185136 4.824831 2.183344 2.812809 8.921290 3.630302 2.815074 4.246908 9.858253 5.294727 7.346431 6.818614 4.661404 5.409852 7.075726 7.588359 0.000000 5.344992 7.183824 5.881297 8.184252 1.109649 2.180324 5.098552 2.185343 2.806016 9.520824 4.019776 2.768376 4.236977 10.611088 5.283275 7.785185 7.079258 5.391647 6.296144 7.848749 8.492991 1.775414 0.000000 4.872703 8.694296 7.175239 9.549915 2.178735 1.110549 6.535458 2.802917 2.183390 11.044218 5.070370 4.231392 2.797864 12.005072 4.226135 9.163644 8.950274 6.823405 7.107701 9.296996 9.505420 2.539537 3.094898 0.000000 4.868614 9.076257 7.647434 10.115752 2.178205 1.110815 6.733335 2.800442 2.183535 11.527143 5.350153 4.194600 2.794528 12.624178 4.221677 9.511953 9.143306 7.335866 7.797740 9.892062 10.236113 3.097490 2.532713 1.776779 0.000000 10.067668 2.826394 2.188039 4.266953 5.018164 6.508371 1.108165 4.190421 7.525462 5.296874 2.157434 2.676172 8.959254 6.700605 10.081976 3.152118 2.597039 2.528954 3.100406 4.457979 4.803096 4.978487 4.921794 6.845583 6.797371 0.000000 11.032847 2.772280 2.171535 4.219865 5.754287 7.100407 1.111475 4.579056 8.317865 5.237926 2.158491 3.249149 9.639385 6.646426 10.892219 2.534456 3.089665 3.087471 2.536651 4.762121 4.422688 5.736142 5.946324 7.190095 7.351919 1.779189 0.000000 7.088762 7.097784 5.753261 8.322292 2.171837 2.765814 4.577095 1.111667 4.212563 9.653470 3.247910 2.158206 5.212369 10.892198 6.619384 7.357259 7.182415 5.727638 5.953236 8.314449 8.467834 3.087988 2.541298 3.077733 2.524834 4.686308 5.015420 0.000000 7.142437 6.511827 5.020793 7.536811 2.188627 2.831263 4.191944 1.108265 4.266721 8.981375 2.677924 2.157976 5.286059 10.080994 6.686773 6.811248 6.843411 4.970255 4.933455 7.511731 7.484937 2.525979 3.100617 2.600189 3.158695 4.668706 4.689944 1.779418 0.000000 2.843608 9.544365 8.200425 10.370809 2.812525 2.186271 7.592320 4.259757 1.107175 11.749441 6.425308 5.251037 2.171275 12.690863 2.814870 10.223240 9.471109 7.568514 8.496685 9.887344 10.612427 3.139320 2.586914 3.101751 2.547616 7.470493 8.461151 4.426673 4.807036 0.000000 2.849635 9.188307 7.768678 9.827566 2.815667 2.186269 7.421925 4.263198 1.107046 11.283488 6.198688 5.283125 2.172214 12.083668 2.818777 9.905786 9.290372 7.080505 7.875836 9.300468 9.918142 2.598382 3.139505 2.545434 3.101903 7.517791 8.324828 4.762606 4.463441 1.765304 0.000000 14.498313 2.806998 4.250365 2.178518 9.885181 11.341215 5.274187 9.145282 12.222515 1.109358 6.646173 7.766342 13.665015 2.181779 14.665313 2.578348 3.128310 4.793402 4.447384 3.093968 2.533779 9.423580 9.978736 11.414404 11.869826 5.473603 5.112648 9.842315 9.197772 12.303829 11.872028 0.000000 13.822495 2.807610 4.249367 2.177962 9.510992 11.020787 5.275443 8.989208 11.739743 1.109263 6.663474 7.568655 13.239627 2.181835 14.120326 3.131984 2.577816 4.451081 4.787207 2.533316 3.093097 9.016744 9.437695 11.242178 11.575504 5.174833 5.409906 9.711796 9.220352 11.685280 11.361867 1.774515 0.000000 9.089769 4.316762 2.884801 5.357707 3.938300 5.064930 2.229884 2.778917 6.330419 6.759283 1.102973 2.121718 7.529858 7.895787 8.825656 4.491981 4.847790 3.211053 2.651241 5.546836 5.241059 3.821320 4.549683 4.900579 5.482381 3.124690 2.597000 3.513808 2.436296 6.735398 6.276419 6.869723 7.106331 0.000000 7.964487 5.056173 3.935062 6.327610 2.881623 4.309555 2.777293 2.229422 5.343385 7.534151 2.121448 1.102834 6.731279 8.822516 7.887064 5.477940 4.887497 3.814412 4.552871 6.262239 6.734514 3.216978 2.642217 4.843276 4.475794 2.433625 3.514368 2.596511 3.124684 5.228681 5.547770 7.819563 7.418090 3.096414 0.000000 3.162182 11.348128 9.899792 12.242711 4.260315 2.816748 9.153201 5.281398 2.199865 13.686153 7.777862 6.650935 1.112776 14.660656 2.130821 11.885179 11.407131 9.430348 10.009968 11.875721 12.338234 4.803595 4.456412 3.138041 2.588391 9.198169 9.850954 5.112865 5.488893 2.558182 3.106623 14.131346 13.730368 7.838443 6.866430 0.000000 3.162576 11.054321 9.549503 11.790142 4.265437 2.820276 9.016450 5.288357 2.200193 13.292131 7.596232 6.679998 1.112698 14.142216 2.130801 11.617555 11.260814 9.047213 9.493686 11.395429 11.751079 4.472285 4.799588 2.596062 3.137940 9.239849 9.738525 5.409993 5.196250 3.106179 2.557512 13.761184 13.459484 7.453218 7.114981 1.760129 0.000000 14.758829 4.284597 5.320585 2.845053 10.684879 12.052312 6.727304 10.172400 12.754261 2.198348 7.837243 8.964864 14.151283 1.106527 15.013412 4.472294 4.814505 5.512632 5.208057 3.168048 2.617912 9.995332 10.892266 12.013649 12.763472 7.089341 6.811720 11.044714 10.085049 12.931177 12.200766 2.547958 3.108377 7.858743 9.157374 14.783814 14.153764 0.000000 14.090302 4.284440 5.319017 2.843872 10.336598 11.748471 6.727654 10.030613 12.288510 2.198086 7.851254 8.792329 13.737394 1.106446 14.477175 4.814438 4.473817 5.214940 5.502023 2.618507 3.164628 9.609346 10.394891 11.848151 12.487638 6.859297 7.038427 10.927069 10.104901 12.339459 11.700792 3.108172 2.548270 8.066852 8.814185 14.397670 13.857763 1.785550 0.000000 15.589686 4.780433 6.099664 3.540708 11.504238 12.953297 7.359836 11.010632 13.624770 2.204733 8.645782 9.680397 15.084890 1.105668 15.915974 4.937581 4.936709 6.278366 6.271280 3.820922 3.819837 10.877887 11.554400 13.044919 13.607499 7.478523 7.419611 11.818365 11.077187 13.670467 13.118743 2.530169 2.529858 8.862127 9.682429 15.674102 15.199076 1.787178 1.787289 0.000000 2.063367 12.989152 11.546154 13.679692 6.121936 4.793236 11.039114 7.371830 3.576717 15.139292 9.707097 8.663726 2.232242 15.941010 1.122810 13.647687 13.067095 10.916931 11.611322 13.161219 13.740729 6.309243 6.296980 4.945416 4.940194 11.100874 11.843121 7.417757 7.493275 3.858367 3.861611 15.704876 15.201276 9.712874 8.876095 2.511716 2.511456 16.036787 15.539835 16.978318 0.000000 1.1090867 0.0970029 0.0905820 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= 183 183 183 183 184 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 10153 NPrTT= 49848 LenC2= 7696 LenP2D= 24086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.77D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -622.962360164798 -623.123492613969 -0.161132449171 -623.308790076066 -0.185297462096 -622.515581060983 0.793209015083 -623.318879277900 -0.803298216917 -623.407585337458 -0.088706059558 -623.408331292058 -0.000745954601 -623.408415100864 -0.000083808806 -623.408613188335 -0.000198087470 -623.408613042091 0.000000146244 -623.408613403513 -0.000000361423 -623.408613462053 -0.000000058539 -623.408613472214 -0.000000010161 -623.408613474392 -0.000000002178 -623.408613474436 -0.000000000045 -623.408613474443 -0.000000000007 -623.408613474 16 6.208233296153e+02 -3.222221590430e+03 1.091051858204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 983040000 MDV= 772699777 LenX= 772699777 LenY= 772658532 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22509536e-02 9.90351229e-01 -5.15791716e-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 8 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 1 1 0.012451536 -0.034272293 0.021577247 -0.001720714 -0.001006298 -0.001653152 0.002846111 -0.001548513 0.000037709 -0.001728530 0.005295716 0.002919883 -0.006046809 0.004292290 -0.003936132 -0.001038593 -0.008502868 0.003753526 -0.000470575 0.001122073 -0.001828936 0.005363017 -0.001860209 0.006038852 -0.000824793 0.001780491 -0.001423520 -0.003325861 -0.000558677 -0.003068612 0.012471099 -0.001771863 0.003873682 -0.009412371 0.003723599 -0.005154939 0.003499568 -0.007621598 0.006035132 0.005708712 -0.002186512 0.001821809 -0.005709466 0.026282551 -0.015626552 0.004767760 0.007053311 -0.000785361 -0.000108773 0.000489825 0.008435708 -0.004658103 -0.005459733 0.000948111 -0.000178175 -0.000246301 -0.008002094 -0.004231593 -0.006939937 0.000763933 0.000735697 -0.000582087 -0.008258484 0.003291023 -0.005293349 -0.001987091 0.000527189 -0.001194309 0.007183014 0.000458062 0.002256236 -0.008105290 -0.002949996 0.007535937 0.002405707 -0.001677276 0.000074437 0.006847904 0.007528084 0.006386254 -0.001590357 -0.006895409 0.006796273 0.002624398 0.001565148 0.000900201 -0.006497442 -0.000162784 -0.002102496 0.006000419 0.002530326 -0.005491000 -0.001195496 0.003400913 0.007571651 -0.000038731 -0.000655017 0.000757177 0.008079961 -0.000759176 0.000556778 -0.009610454 0.000327858 -0.001430272 0.009313153 -0.005778008 0.009042275 -0.000311192 -0.002517318 0.004206509 -0.009399605 0.000732622 -0.000181790 -0.007237700 -0.003199757 -0.006653471 0.000384260 0.007494098 -0.003138303 0.001424811 -0.011649727 0.001918295 -0.004758082 0.034272293 0.006638049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.416413419079 -623.416438362599 -0.000024943521 -623.416438359369 0.000000003231 -623.416438395976 -0.000000036607 -623.416438419642 -0.000000023666 -623.416438421048 -0.000000001406 -623.416438421068 -0.000000000020 -623.416438421059 0.000000000009 -623.416438421 8 6.199384963163e+02 -3.194054135432e+03 1.077488424977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 983040000 MDV= 772699777 LenX= 772699777 LenY= 772658532 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767891 -9.990372 -9.913184 -9.895389 -9.893707 -9.892372 -9.891598 -9.891086 -9.889961 -9.889589 -9.885567 -9.885298 -9.883983 -9.882976 -9.876888 -0.958601 -0.737710 -0.728111 -0.714518 -0.696068 -0.671641 -0.643330 -0.612538 -0.576814 -0.549031 -0.520939 -0.512379 -0.508660 -0.499014 -0.484547 -0.433154 -0.426510 -0.420665 -0.406626 -0.397806 -0.385410 -0.381828 -0.372850 -0.368945 -0.357581 -0.355185 -0.343617 -0.334913 -0.330684 -0.321341 -0.318940 -0.308191 -0.300201 -0.295766 -0.291768 -0.288988 -0.282745 -0.279314 -0.277878 -0.276649 -0.269780 -0.262369 -0.206627 -0.202500 -0.074935 -0.009078 0.077156 0.084863 0.092012 0.092211 0.097997 0.105857 0.111449 0.114483 0.119846 0.121904 0.138773 0.140304 0.144936 0.148975 0.151186 0.156283 0.160593 0.165844 0.169393 0.173107 0.174475 0.180646 0.182992 0.183883 0.188877 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22.673765 22.680140 22.682812 22.689323 22.744404 41.491118 29.117665 15.956867 15.955920 15.958115 15.958111 15.957719 15.955194 15.957489 15.958213 15.957573 15.958334 15.958968 15.958169 15.958266 15.957740 2.682973 1.364739 1.364073 1.392245 1.383320 1.442520 1.431607 1.483522 1.466964 1.496421 1.297686 1.314828 1.158591 1.510642 1.149120 0.859076 1.221407 0.880201 0.975047 1.013902 1.134655 1.417214 1.252345 1.154347 1.368600 1.261372 1.115409 1.241836 1.294798 1.251738 1.490590 1.258103 1.151286 1.206675 1.195628 1.204395 1.350822 1.050333 1.110710 1.134150 1.014283 1.461820 2.008827 1.426086 1.999674 1.392047 1.004093 0.981341 1.013153 1.053248 1.002181 0.914126 1.141919 1.194427 1.059077 1.172181 1.195143 1.060504 1.178739 1.144260 0.956780 1.106580 1.159743 1.081257 1.172566 1.165069 1.167163 1.021827 1.066555 1.077761 1.217990 1.315036 1.136051 1.115713 1.156979 1.258467 1.502531 1.354680 1.314777 1.539985 1.479494 1.364161 1.463277 1.391241 1.813202 1.234925 1.234219 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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 O 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 H H -0.175278 -0.377037 -0.379366 -0.357880 -0.383351 -0.376190 -0.468145 -0.471656 -0.378793 -0.369951 -0.217491 -0.212744 -0.457597 -0.700588 -0.083637 0.192730 0.194933 0.211494 0.196482 0.194312 0.189995 0.217885 0.204094 0.194769 0.194874 0.206257 0.201444 0.203191 0.210043 0.217916 0.219092 0.199838 0.201528 0.237940 0.239888 0.232739 0.233298 0.211662 0.212283 0.217423 0.173594 0.00000 -9.89237 -9.89160 -9.89109 -9.88996 -9.88959 -9.88557 -9.88530 -9.88398 -9.88298 -9.87689 -0.95860 -0.73771 -0.72811 -0.71452 -0.69607 -0.67164 -0.64333 -0.61254 -0.57681 -0.54903 -0.52094 -0.51238 -0.50866 -0.49901 -0.48455 -0.43315 -0.42651 -0.42067 -0.40663 -0.39781 -0.38541 -0.38183 -0.37285 -0.36895 -0.35758 -0.35518 -0.34362 -0.33491 -0.33068 -0.32134 -0.31894 -0.30819 -0.30020 -0.29577 -0.29177 -0.28899 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76789 -9.99037 -9.91318 -9.89539 -9.89371 -9.89237 -9.89160 -9.89109 -9.88996 -9.88959 -9.88557 -9.88530 -9.88398 -9.88298 -9.87689 -0.95860 -0.73771 -0.72811 -0.71452 -0.69607 -0.67164 -0.64333 -0.61254 -0.57681 -0.54903 -0.52094 -0.51238 -0.50866 -0.49901 -0.48455 -0.43315 -0.42651 -0.42067 -0.40663 -0.39781 -0.38541 -0.38183 -0.37285 -0.36895 -0.35758 -0.35518 -0.34362 -0.33491 -0.33068 -0.32134 -0.31894 -0.30819 -0.30020 -0.29577 -0.29177 -0.28899 -0.28275 -0.27931 -0.27788 -0.27665 -0.26978 -0.26237 -0.20663 -0.20250 -0.07493 -0.00908 0.07716 0.08486 0.09201 0.09221 0.09800 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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 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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13258 0.85914 0.98166 0.86430 1.31700 1.07199 0.96621 0.42979 0.26093 0.31092 1.17431 0.81422 0.72412 0.61767 0.86671 0.88536 0.89955 0.07435 0.12973 0.17473 1.17432 0.81423 0.72550 0.61353 0.86664 0.88045 0.89956 0.07515 0.14738 0.17813 1.17432 0.81424 0.72495 0.61208 0.86709 0.88396 0.89830 0.06958 0.13797 0.17154 1.17432 0.81423 0.72535 0.61479 0.85841 0.88223 0.90751 0.05739 0.14712 0.19554 1.17431 0.81422 0.72320 0.62202 0.86672 0.88093 0.90485 0.06555 0.13061 0.17586 1.17429 0.81420 0.72526 0.64852 0.87760 0.88392 0.90516 0.10506 0.14847 0.17457 1.17429 0.81420 0.72513 0.64878 0.87477 0.88235 0.90955 0.09585 0.15116 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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 O 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 H H -0.194522 -0.360752 -0.374891 -0.354024 -0.376896 -0.358268 -0.457047 -0.456334 -0.371536 -0.354504 -0.200535 -0.201631 -0.448181 -0.695930 -0.067650 0.185622 0.190153 0.209228 0.191899 0.189435 0.186741 0.212748 0.196466 0.189772 0.185153 0.204868 0.195334 0.194157 0.204725 0.214950 0.217039 0.194274 0.194886 0.223922 0.225312 0.231070 0.231365 0.209511 0.210218 0.215070 0.168784 0.00000 5.83833592e-02 1.02023770e+00 -5.52508359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1484 2.5932 -1.4043 2.9528 -92.6162 -106.5146 -93.3178 -17.7737 9.5081 2.6780 4.8667 -9.0317 4.1651 -17.7737 9.5081 2.6780 -78.2691 16.7953 1.4393 39.1893 129.7037 -66.5701 -15.7841 3.2292 -6.4032 -26.8864 -13757.2332 -1325.1875 -232.8083 -563.0401 465.9502 -5.1400 8.0102 -6.4228 -5.9524 -2981.3949 -2377.9897 -250.7791 132.5935 49.4826 46.7494 0 -623.4164384 5.74E-9 1.768E-5 3.6182463,-6.7148794,3.0966331,-13.2143011,7.0690678,1.9910247 C01 [X(C14H26O1)] 0.0583834 1.0202377 -0.5525084 @ 0.000012705 -0.000035588 0.000014488 0.000024050 0.000000843 0.000018780 -0.000039493 0.000011498 0.000003699 -0.000012961 -0.000000357 -0.000010276 0.000014427 0.000001379 -0.000012137 -0.000016031 0.000002231 -0.000012915 0.000016753 -0.000051771 -0.000024880 -0.000004759 -0.000034803 0.000018534 0.000031435 -0.000029408 0.000021238 -0.000002305 -0.000000047 0.000000153 -0.000029460 0.000024207 0.000053017 0.000027609 0.000034660 -0.000043689 0.000035984 0.000060864 -0.000028212 0.000016062 -0.000004698 0.000007373 -0.000003572 -0.000008462 0.000008635 0.000007601 0.000016609 0.000001832 -0.000002372 -0.000003133 0.000015058 0.000003043 -0.000007913 0.000001962 0.000009300 -0.000004728 -0.000013701 -0.000009068 -0.000010104 0.000005760 0.000003099 -0.000004035 -0.000013181 0.000002760 -0.000010565 -0.000003735 -0.000004013 -0.000001396 0.000016016 0.000002529 0.000007380 -0.000016550 -0.000006417 0.000015981 0.000004381 -0.000009926 -0.000003586 0.000023878 0.000005170 0.000022680 -0.000001096 -0.000002725 0.000016327 0.000011645 0.000007431 0.000002214 -0.000024043 -0.000007940 0.000002343 0.000002877 -0.000000796 -0.000000594 -0.000012739 0.000005503 0.000015206 0.000006082 0.000002308 -0.000006370 0.000019142 -0.000004230 -0.000013365 -0.000029612 -0.000001523 -0.000013272 0.000030464 -0.000011137 0.000002428 -0.000002718 -0.000006022 0.000000193 -0.000011425 -0.000006900 0.000005825 -0.000015869 -0.000014767 -0.000013403 0.000006895 0.000004871 0.000002692 0.000011352 -0.000036219 0.000012039 -0.000026479 184.14919999999995 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000174080 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28428.inp" -scrdir="/scratch/" chk=000174080-Freq.chk nprocshared=4 mem=3GB #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 000174080 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000025 0.085382 0.021281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.688703e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.2107798698 202 464 202 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.835490 0.000000 10.482659 1.545022 0.000000 12.435666 1.545327 2.582982 0.000000 5.375414 7.093187 5.668274 8.045995 0.000000 4.444984 8.564089 7.098827 9.481369 1.544960 0.000000 10.112890 2.580664 1.552636 3.967737 4.949530 6.376996 0.000000 6.845865 6.375558 4.950046 7.490722 1.552285 2.579110 3.973745 0.000000 2.915580 9.470211 8.042977 10.257824 2.575847 1.544400 7.484588 3.961635 0.000000 13.838142 2.581788 3.965640 1.545911 9.464548 10.931816 5.162412 8.883267 11.699369 0.000000 8.937587 3.933994 2.559714 5.142062 3.661896 4.990514 1.514326 2.554929 6.198870 6.482773 0.000000 7.896268 4.986785 3.660529 6.201758 2.558522 3.932042 2.554074 1.514517 5.133527 7.522242 1.359122 0.000000 2.462987 10.916974 9.457213 11.699192 3.946920 2.563663 8.868339 5.142735 1.539266 13.163270 7.510021 6.462218 0.000000 14.580321 3.961128 5.160301 2.577319 10.515110 11.941668 6.507500 10.047197 12.607694 1.544079 7.719185 8.761703 14.052904 0.000000 1.254410 11.952387 10.531633 12.636913 5.155471 3.942674 10.051103 6.492703 2.580286 14.081689 8.762686 7.712150 1.518001 14.887629 0.000000 12.604608 1.110557 2.180084 2.180069 7.649783 9.084928 2.804267 6.740405 10.113281 2.810384 4.203016 5.353067 11.520729 4.249390 12.638364 0.000000 11.822945 1.110303 2.179319 2.180074 7.161111 8.683277 2.806374 6.528230 9.525966 2.809146 4.231224 5.062582 11.014749 4.249389 12.003674 1.775881 0.000000 9.723040 2.185223 1.108556 2.822183 5.235153 6.682521 2.182883 4.816579 7.453345 4.263577 2.809795 3.622215 8.906177 5.289839 9.872914 3.098862 2.539134 0.000000 10.664763 2.181051 1.109996 2.814660 5.892511 7.203432 2.185551 5.107967 8.196596 4.257235 2.774681 4.025462 9.530976 5.281843 10.641108 2.536203 3.095830 1.775923 0.000000 11.809879 2.181164 2.812443 1.110159 7.755665 9.182777 4.260076 7.412283 9.810737 2.180234 5.278438 6.187901 11.267055 2.804698 12.101529 3.096438 2.537544 2.596461 3.137847 0.000000 12.595133 2.181223 2.814830 1.110312 8.211414 9.566056 4.259781 7.601989 10.384636 2.179522 5.257706 6.429506 11.764980 2.803033 12.734180 2.535699 3.096445 3.148265 2.590164 1.775743 0.000000 5.355994 6.685526 5.243517 7.464947 1.108265 2.185136 4.824831 2.183345 2.812809 8.921291 3.630302 2.815073 4.246907 9.858253 5.294727 7.346431 6.818613 4.661404 5.409852 7.075725 7.588359 0.000000 5.344992 7.183825 5.881298 8.184253 1.109649 2.180324 5.098553 2.185344 2.806016 9.520825 4.019777 2.768376 4.236977 10.611088 5.283275 7.785186 7.079259 5.391648 6.296145 7.848749 8.492991 1.775413 0.000000 4.872703 8.694296 7.175239 9.549915 2.178735 1.110549 6.535458 2.802917 2.183390 11.044219 5.070369 4.231391 2.797864 12.005071 4.226135 9.163644 8.950273 6.823405 7.107701 9.296996 9.505420 2.539537 3.094898 0.000000 4.868614 9.076258 7.647434 10.115753 2.178205 1.110815 6.733335 2.800443 2.183535 11.527144 5.350153 4.194600 2.794528 12.624178 4.221676 9.511954 9.143306 7.335867 7.797740 9.892062 10.236113 3.097490 2.532714 1.776779 0.000000 10.067669 2.826394 2.188040 4.266953 5.018164 6.508372 1.108165 4.190421 7.525463 5.296874 2.157434 2.676173 8.959255 6.700604 10.081976 3.152118 2.597038 2.528955 3.100407 4.457978 4.803096 4.978487 4.921795 6.845583 6.797372 0.000000 11.032847 2.772280 2.171535 4.219865 5.754287 7.100406 1.111474 4.579055 8.317865 5.237927 2.158491 3.249149 9.639385 6.646426 10.892219 2.534457 3.089665 3.087471 2.536650 4.762121 4.422688 5.736141 5.946325 7.190094 7.351919 1.779189 0.000000 7.088762 7.097785 5.753262 8.322292 2.171838 2.765814 4.577095 1.111667 4.212563 9.653471 3.247910 2.158207 5.212369 10.892198 6.619384 7.357260 7.182415 5.727639 5.953236 8.314449 8.467834 3.087988 2.541299 3.077733 2.524834 4.686309 5.015420 0.000000 7.142438 6.511827 5.020793 7.536811 2.188628 2.831263 4.191944 1.108265 4.266721 8.981376 2.677924 2.157976 5.286060 10.080993 6.686773 6.811248 6.843411 4.970255 4.933455 7.511730 7.484936 2.525980 3.100618 2.600189 3.158696 4.668707 4.689943 1.779418 0.000000 2.843608 9.544366 8.200425 10.370810 2.812526 2.186272 7.592320 4.259758 1.107175 11.749441 6.425309 5.251038 2.171275 12.690863 2.814870 10.223241 9.471109 7.568515 8.496686 9.887344 10.612427 3.139321 2.586914 3.101752 2.547616 7.470494 8.461151 4.426674 4.807037 0.000000 2.849636 9.188307 7.768678 9.827566 2.815666 2.186269 7.421925 4.263199 1.107047 11.283488 6.198688 5.283124 2.172214 12.083667 2.818777 9.905786 9.290372 7.080505 7.875836 9.300468 9.918142 2.598382 3.139504 2.545434 3.101903 7.517792 8.324827 4.762606 4.463441 1.765305 0.000000 14.498314 2.806999 4.250366 2.178518 9.885181 11.341215 5.274187 9.145282 12.222516 1.109358 6.646173 7.766343 13.665015 2.181778 14.665313 2.578348 3.128311 4.793402 4.447384 3.093969 2.533779 9.423581 9.978737 11.414404 11.869827 5.473604 5.112648 9.842316 9.197772 12.303830 11.872029 0.000000 13.822496 2.807610 4.249367 2.177962 9.510992 11.020787 5.275443 8.989208 11.739743 1.109263 6.663474 7.568655 13.239627 2.181835 14.120326 3.131984 2.577816 4.451081 4.787207 2.533316 3.093097 9.016745 9.437696 11.242179 11.575505 5.174833 5.409906 9.711797 9.220352 11.685281 11.361867 1.774516 0.000000 9.089769 4.316762 2.884801 5.357707 3.938300 5.064930 2.229884 2.778916 6.330419 6.759284 1.102973 2.121718 7.529858 7.895786 8.825655 4.491982 4.847790 3.211053 2.651241 5.546836 5.241059 3.821320 4.549684 4.900578 5.482381 3.124691 2.597000 3.513808 2.436295 6.735398 6.276419 6.869723 7.106332 0.000000 7.964487 5.056173 3.935063 6.327610 2.881622 4.309555 2.777293 2.229422 5.343385 7.534151 2.121448 1.102834 6.731279 8.822515 7.887063 5.477940 4.887497 3.814412 4.552871 6.262238 6.734514 3.216977 2.642217 4.843276 4.475794 2.433626 3.514368 2.596511 3.124684 5.228681 5.547769 7.819563 7.418090 3.096414 0.000000 3.162182 11.348128 9.899791 12.242711 4.260315 2.816748 9.153201 5.281399 2.199864 13.686153 7.777861 6.650935 1.112777 14.660655 2.130821 11.885179 11.407131 9.430348 10.009967 11.875720 12.338233 4.803595 4.456411 3.138041 2.588390 9.198169 9.850954 5.112864 5.488893 2.558182 3.106622 14.131346 13.730368 7.838442 6.866430 0.000000 3.162575 11.054321 9.549503 11.790142 4.265437 2.820276 9.016450 5.288357 2.200193 13.292131 7.596232 6.679998 1.112698 14.142216 2.130800 11.617555 11.260813 9.047213 9.493686 11.395429 11.751079 4.472284 4.799588 2.596062 3.137939 9.239849 9.738524 5.409992 5.196250 3.106179 2.557511 13.761184 13.459484 7.453218 7.114980 1.760129 0.000000 14.758829 4.284596 5.320584 2.845053 10.684878 12.052312 6.727304 10.172400 12.754261 2.198347 7.837243 8.964863 14.151283 1.106527 15.013412 4.472294 4.814505 5.512631 5.208057 3.168048 2.617913 9.995332 10.892266 12.013648 12.763472 7.089341 6.811720 11.044714 10.085048 12.931177 12.200766 2.547957 3.108377 7.858743 9.157374 14.783813 14.153763 0.000000 14.090303 4.284440 5.319017 2.843873 10.336599 11.748472 6.727654 10.030613 12.288511 2.198086 7.851254 8.792329 13.737395 1.106446 14.477176 4.814438 4.473817 5.214940 5.502023 2.618508 3.164628 9.609346 10.394892 11.848151 12.487639 6.859297 7.038427 10.927070 10.104901 12.339460 11.700793 3.108172 2.548270 8.066852 8.814186 14.397670 13.857763 1.785550 0.000000 15.589686 4.780433 6.099663 3.540707 11.504237 12.953297 7.359836 11.010632 13.624770 2.204733 8.645782 9.680397 15.084890 1.105668 15.915973 4.937581 4.936709 6.278365 6.271280 3.820922 3.819837 10.877887 11.554400 13.044919 13.607499 7.478522 7.419611 11.818365 11.077187 13.670467 13.118743 2.530169 2.529858 8.862126 9.682429 15.674102 15.199076 1.787178 1.787288 0.000000 2.063366 12.989152 11.546154 13.679692 6.121937 4.793236 11.039114 7.371831 3.576717 15.139293 9.707097 8.663726 2.232242 15.941009 1.122810 13.647687 13.067095 10.916931 11.611322 13.161219 13.740729 6.309243 6.296980 4.945416 4.940194 11.100875 11.843121 7.417757 7.493276 3.858367 3.861611 15.704876 15.201277 9.712874 8.876094 2.511716 2.511456 16.036787 15.539835 16.978318 0.000000 C14H26O 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 0 184.14919999999995 AuxInfo=1/0/N:14,10,4,2,3,7,11,12,8,5,6,9,13,15,1/CRV:7.3,8.3,14.3,15.1/rA:41O1CCCCCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s5;s3;s5;s6;s4;s7;s8s11;s9;s10;s1s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1090867 0.0970029 0.0905820 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= 10153 NPrTT= 49848 LenC2= 7696 LenP2D= 24086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.77D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -622.996214949240 -623.145055802736 -0.148840853497 -623.293383765928 -0.148327963192 -622.349239900604 0.944143865324 -623.309354713043 -0.960114812439 -623.415754738300 -0.106400025257 -623.416116600274 -0.000361861974 -623.416233795345 -0.000117195071 -623.416236041585 -0.000002246240 -623.416424647920 -0.000188606335 -623.416424653078 -0.000000005158 -623.416424833542 -0.000000180464 -623.416424902002 -0.000000068460 -623.416424910606 -0.000000008603 -623.416424911470 -0.000000000864 -623.416424911489 -0.000000000019 -623.416424911495 -0.000000000006 -623.416424911 17 6.199385385002e+02 -3.194054189257e+03 1.077488445975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391334. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 1.84D+02 7.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 4.35D+01 2.11D+00. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.32D-01 4.28D-02. 120 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 4.94D-05 5.29D-04. 46 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 2.84D-09 4.08D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 1.22D-13 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 538 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.770 2.925 137.818 2.538 -4.142 126.046 266.643 3.759 226.348 13.920 -16.930 227.619 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.500S 2017-09-23T03:42:49.000+02:00 -18.76789 -9.99037 -9.91318 -9.89539 -9.89371 -9.89237 -9.89160 -9.89109 -9.88996 -9.88959 -9.88557 -9.88530 -9.88398 -9.88298 -9.87689 -0.95860 -0.73771 -0.72811 -0.71452 -0.69607 -0.67164 -0.64333 -0.61254 -0.57681 -0.54903 -0.52094 -0.51238 -0.50866 -0.49901 -0.48455 -0.43315 -0.42651 -0.42066 -0.40663 -0.39781 -0.38541 -0.38183 -0.37285 -0.36894 -0.35758 -0.35518 -0.34362 -0.33491 -0.33068 -0.32134 -0.31894 -0.30819 -0.30020 -0.29577 -0.29177 -0.28899 -0.28275 -0.27931 -0.27788 -0.27665 -0.26978 -0.26237 -0.20663 -0.20250 -0.07493 -0.00908 0.07715 0.08486 0.09201 0.09221 0.09800 0.10586 0.11145 0.11448 0.11984 0.12190 0.13877 0.14030 0.14494 0.14897 0.15118 0.15628 0.16059 0.16584 0.16939 0.17310 0.17447 0.18064 0.18299 0.18388 0.18888 0.19107 0.19662 0.20171 0.20533 0.21370 0.21759 0.22336 0.23024 0.23398 0.24118 0.24254 0.24909 0.25404 0.26272 0.27863 0.28055 0.28310 0.28494 0.29511 0.30059 0.30782 0.31142 0.31824 0.32045 0.32883 0.33666 0.34158 0.34573 0.34953 0.36244 0.36996 0.37777 0.38731 0.39623 0.39783 0.41226 0.41919 0.42921 0.43777 0.44306 0.46049 0.47551 0.47994 0.49359 0.49796 0.50520 0.50607 0.51472 0.51999 0.52681 0.53914 0.56357 0.57514 0.61716 0.64746 0.65304 0.70588 0.71581 0.72431 0.77876 0.80554 0.83785 0.85895 0.86285 0.87738 0.89695 0.93225 0.93388 0.95977 0.96707 0.98969 0.99562 0.99656 0.99902 1.00311 1.01646 1.01757 1.04323 1.07795 1.08358 1.08778 1.10297 1.11996 1.12791 1.14031 1.14743 1.15671 1.16820 1.17606 1.18621 1.19230 1.20481 1.25562 1.25828 1.30208 1.36241 1.37436 1.40545 1.49783 1.50797 1.61012 22.40955 22.44850 22.51172 22.53148 22.57809 22.59107 22.62281 22.64214 22.66057 22.67377 22.68014 22.68281 22.68932 22.74440 41.49112 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 O 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 H H -0.194527 -0.360755 -0.374897 -0.354015 -0.376893 -0.358254 -0.457025 -0.456334 -0.371521 -0.354525 -0.200558 -0.201621 -0.448162 -0.695923 -0.067646 0.185620 0.190153 0.209228 0.191901 0.189431 0.186741 0.212753 0.196457 0.189765 0.185147 0.204866 0.195333 0.194158 0.204722 0.214939 0.217029 0.194279 0.194892 0.223920 0.225317 0.231062 0.231360 0.209510 0.210216 0.215071 0.168784 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 O C C C C C C C C C C C C C C -0.194527 0.015018 0.026232 0.022158 0.032316 0.016658 -0.056826 -0.057455 0.060447 0.034645 0.023363 0.023697 0.014261 -0.061125 0.101137 0.00000 4.10621068e-02 -1.01945287e+00 5.55552781e-01 2.11769939e+02 2.92470256e+00 1.37818401e+02 2.53820594e+00 -4.14237447e+00 1.26046207e+02 -8.4113 -0.0011 0.0007 0.0013 5.7572 7.0095 14.6738 29.2964 32.3304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0991 29.1304 31.7302 45.0741 47.3416 68.6262 75.0526 102.3267 107.0257 113.8245 125.5793 138.4292 145.7480 166.1214 172.7193 201.5169 237.6442 246.3738 289.5675 306.2211 359.7729 418.3880 450.8725 460.6089 540.2712 659.9151 681.8975 719.2551 726.3935 733.8749 766.5569 779.1333 806.7325 857.6045 873.7577 888.1537 889.5983 939.9942 964.0630 975.6550 997.2368 1003.6451 1016.8018 1019.7996 1041.2823 1061.7899 1066.7544 1075.4105 1078.2402 1090.5206 1103.7077 1114.5559 1125.8486 1166.3635 1192.1869 1212.4235 1217.9684 1223.7887 1239.1773 1257.9940 1264.6385 1271.5770 1274.2274 1283.3672 1283.5949 1287.3577 1290.6747 1298.3183 1302.4372 1318.6219 1335.6241 1346.1382 1350.0023 1354.7536 1356.6349 1378.4898 1388.3995 1424.7874 1455.9957 1458.0441 1461.1314 1462.9868 1464.4333 1470.5567 1472.6495 1477.8877 1481.3717 1484.2917 1487.9578 1645.2660 1685.3273 2847.0906 2945.0337 2946.4872 2947.3834 2950.2072 2950.5515 2954.2753 2963.9679 2968.1988 2968.4357 2971.6333 2982.7269 2986.1347 2991.7245 2993.1061 2999.0933 3007.2645 3008.9805 3026.3086 3036.3137 3041.6241 3055.4811 3059.5876 3068.3956 3069.7767 3070.2070 4.1224 3.5318 1.8922 3.6513 2.5685 2.7968 2.4579 2.2995 2.1122 2.0792 2.4471 2.4799 2.4065 2.6471 2.1087 2.5116 1.1110 3.8015 3.2724 3.0795 3.7092 2.6796 3.3393 2.8573 2.5129 1.1525 4.8384 1.0648 1.0865 1.1092 1.2178 1.2410 1.6051 1.3569 1.3178 1.9064 2.9605 1.4768 1.2771 1.1093 2.5670 2.8011 2.4245 3.5578 2.4513 2.0387 1.6195 2.4890 2.1689 2.7993 2.4688 2.3256 1.5715 1.9948 1.6299 1.3154 1.3574 1.3060 1.3243 1.2700 1.2447 1.1591 1.2883 1.0966 1.1527 1.0820 1.1165 1.1905 1.2857 1.4113 1.4454 1.5349 1.5805 1.6760 1.6520 1.2289 1.2186 1.1027 1.0846 1.0862 1.0680 1.0671 1.0774 1.0929 1.0791 1.0426 1.0825 1.0997 1.0852 7.5300 6.6240 1.0837 1.0616 1.0617 1.0614 1.0590 1.0594 1.0590 1.0602 1.0608 1.0597 1.0364 1.0956 1.0966 1.0863 1.0709 1.0979 1.0971 1.0992 1.1035 1.1032 1.1037 1.1028 1.0945 1.1004 1.0880 1.0993 0.0004 0.0018 0.0011 0.0044 0.0034 0.0078 0.0082 0.0142 0.0143 0.0159 0.0227 0.0280 0.0301 0.0430 0.0371 0.0601 0.0370 0.1360 0.1617 0.1701 0.2829 0.2764 0.4000 0.3572 0.4322 0.2957 1.3255 0.3246 0.3378 0.3520 0.4216 0.4438 0.6155 0.5880 0.5928 0.8860 1.3804 0.7688 0.6993 0.6221 1.5041 1.6624 1.4769 2.1800 1.5660 1.3542 1.0858 1.6960 1.4857 1.9614 1.7719 1.7021 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