Gaussian 09 GINC-KIMIK2034 CBGUSER 000221455 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23501.inp" -scrdir="/scratch/" chk=000221455.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 000221455 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 4 13 13 4 5 9 16 7 17 8 18 19 7 8 10 20 21 22 23 24 11 12 25 26 27 28 29 30 31 32 33 34 14 15 35 36 37 38 39 1.477 1.3726 1.2096 1.5413 1.5401 1.5519 1.1192 1.5298 1.1129 1.5336 1.1066 1.1073 1.5413 1.5422 1.5317 1.1186 1.1055 1.1076 1.1056 1.1065 1.5343 1.5314 1.1222 1.0956 1.0955 1.0956 1.0953 1.0955 1.0948 1.0939 1.0951 1.1011 1.5065 1.5226 1.112 1.1121 1.1003 1.0964 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 18 7 7 7 8 8 10 4 4 4 6 6 21 5 5 5 6 6 23 3 3 3 11 11 12 6 6 6 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 37 37 38 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 9 16 9 16 16 3 7 17 7 17 17 8 18 19 18 19 19 8 10 20 10 20 20 6 21 22 21 22 22 6 23 24 23 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 37 38 39 38 39 39 118.7563 108.2979 111.458 107.7964 113.2958 108.5744 107.2435 106.2725 103.9691 108.6583 113.0248 112.1541 112.1593 111.5742 109.5324 109.9737 109.7069 110.1264 105.7607 110.1189 110.4997 108.3979 110.8314 108.461 108.4573 110.3757 109.9775 109.7301 110.5879 110.6078 105.4533 111.3354 109.8018 109.9404 109.8459 109.9122 105.8594 110.8232 113.0491 106.4797 110.7673 107.7173 107.7217 111.3818 111.3269 111.9023 107.3168 107.3148 107.354 111.7835 110.9484 111.6524 107.1201 107.6457 107.4593 112.2231 111.2475 111.109 107.3805 107.8367 106.7908 122.1323 108.5579 129.3029 110.6002 108.3341 110.3497 110.6836 110.8963 105.845 111.3419 111.1317 111.7446 107.648 107.1653 107.5943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 13 13 13 4 4 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 3 3 3 12 12 12 25 25 25 3 3 3 11 11 11 25 25 25 1 1 1 2 2 2 13 13 13 35 35 35 36 36 36 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 7 17 2 14 1 7 17 1 7 17 1 7 17 8 18 19 8 18 19 8 18 19 11 12 25 11 12 25 11 12 25 6 21 22 6 21 22 6 21 22 6 23 24 6 23 24 6 23 24 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 113.8322 -126.664 -7.0445 0.2645 179.3919 170.3011 56.892 -71.099 -64.4212 -177.8304 54.1787 53.0104 -60.3988 171.6103 -56.4549 -178.1251 66.0523 179.3589 57.6887 -58.1339 60.3351 -61.335 -177.1576 174.513 -60.4513 57.6378 -63.0394 61.9963 -179.9145 56.7475 -178.2168 -60.1277 -172.0268 65.6869 -49.8804 -57.2265 -179.5128 64.9199 70.7617 -51.5246 -167.0919 57.8502 179.7215 -64.2 179.4193 -58.7094 57.3691 -64.5694 57.3019 173.3804 55.1983 177.1251 -66.4299 177.9701 -60.1031 56.3419 -63.3075 58.6193 175.0643 -56.1785 -178.0243 65.888 -178.7552 59.3991 -56.6886 62.2885 -59.5572 -175.6449 58.7759 178.5128 -61.3496 -178.869 -59.1321 61.0055 -59.9104 59.8264 179.9641 67.9677 -172.531 -52.6877 -58.3463 61.1549 -179.0017 -175.921 -56.4197 63.4236 -57.1833 -177.52 63.6411 67.8827 -52.4541 -171.2929 -174.5454 65.1179 -53.721 133.8871 -104.6416 10.8064 -47.0678 74.4035 -170.1485 53.8534 173.8515 -65.9465 -66.2199 53.7782 173.9802 176.6164 -63.3855 56.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8963 LenP2D= 29336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.29D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00170 0.00316 0.00334 0.00347 0.00397 0.00431 0.00461 0.00520 0.00618 0.01752 0.01990 0.02147 0.03376 0.03637 0.03804 0.03861 0.04010 0.04255 0.04309 0.04509 0.04562 0.04788 0.04816 0.04911 0.04978 0.05098 0.05266 0.05397 0.05431 0.05456 0.05471 0.05515 0.05532 0.05589 0.05626 0.05656 0.05746 0.06088 0.06798 0.07885 0.08111 0.08163 0.08293 0.09119 0.09449 0.10052 0.12998 0.13373 0.14894 0.15331 0.15748 0.15891 0.15977 0.16000 0.16004 0.16014 0.16018 0.16024 0.16050 0.16101 0.16186 0.16307 0.16880 0.17578 0.18317 0.19847 0.20420 0.21758 0.23646 0.25126 0.26565 0.27356 0.27730 0.28019 0.28099 0.28517 0.29110 0.29253 0.29790 0.29880 0.30603 0.31313 0.31449 0.31738 0.31874 0.32071 0.32403 0.32583 0.32775 0.32923 0.33003 0.33077 0.33112 0.33192 0.33432 0.33686 0.33840 0.34060 0.34115 0.34175 0.34183 0.34191 0.34212 0.34321 0.34376 0.34402 0.35362 0.39631 0.51853 0.89610 RFO step: Lambda=-2.87456382D-08. 1 2 3 0.00459856 0.00002036 0.00000000 0.00001564 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.84677 2.63929 2.36896 2.91569 2.93736 2.95373 2.10265 2.90902 2.09201 2.92306 2.09015 2.09513 2.92967 2.92665 2.91607 2.10177 2.09043 2.09594 2.09364 2.09892 2.92567 2.92703 2.09553 2.08987 2.09031 2.09216 2.09056 2.09004 2.09109 2.09000 2.08979 2.08898 2.87716 2.90874 2.09443 2.08915 2.08452 2.08691 2.08594 2.04869 1.89003 1.97202 1.86208 1.99201 1.87636 1.86447 1.86821 1.88961 1.87374 1.97181 1.94433 1.91226 1.95658 1.91025 1.91465 1.91723 1.89964 1.86313 1.91174 1.93898 1.88458 1.95504 1.88122 1.88992 1.94674 1.90857 1.89863 1.92323 1.90578 1.87950 1.95026 1.91914 1.91191 1.91648 1.89963 1.86432 1.94375 1.98704 1.84744 1.92754 1.87351 1.87810 1.94366 1.94052 1.93254 1.88252 1.88138 1.88068 1.95005 1.92985 1.94291 1.87252 1.88387 1.88165 1.94629 1.92200 1.95916 1.87382 1.88543 1.87360 2.15720 1.92358 2.20237 1.96974 1.87177 1.89034 1.93112 1.95061 1.84424 1.93422 1.92697 1.93931 1.89669 1.87346 1.89155 2.62717 -1.52530 0.53777 -0.04265 3.09061 3.05469 0.97634 -1.18503 -1.00416 -3.08250 1.03931 1.03953 -1.03881 3.08300 -0.97230 -3.10415 1.14027 3.09806 0.96622 -1.07255 1.03351 -1.09833 -3.13710 2.94687 -1.14313 0.91617 -1.16674 1.02645 3.08575 0.90459 3.09777 -1.12611 -3.06236 1.08911 -0.95921 -0.99644 -3.12815 1.10671 1.18247 -0.94924 -2.99757 0.99901 3.13186 -1.10754 3.12687 -1.02346 1.02032 -1.12219 1.01066 3.05444 0.95535 3.07859 -1.14360 3.12439 -1.03555 1.02544 -1.08881 1.03443 3.09543 -0.96240 -3.09677 1.15130 -3.12204 1.02677 -1.00834 1.08387 -1.05050 -3.08561 1.01717 3.11710 -1.07593 -3.12173 -1.02180 1.06835 -1.04959 1.05034 3.14049 1.19518 -3.00367 -0.91250 -1.03062 1.05372 -3.13830 -3.07332 -0.98898 1.10219 -1.13461 3.07023 0.98385 1.06713 -1.01122 -3.09760 3.10698 1.02864 -1.05774 2.92681 -1.22524 0.75766 -0.22339 1.90776 -2.39253 0.98053 3.08298 -1.10087 -1.11689 0.98556 3.08490 3.11624 -1.06449 1.03484 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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-0.00013 -0.00012 0.00000 -0.00005 -0.00004 -0.00006 -0.00010 -0.00010 0.00011 0.00005 0.00011 0.00008 0.00003 0.00008 0.00011 0.00006 0.00011 -0.00001 0.00004 0.00008 0.00003 0.00007 0.00012 0.00003 0.00007 0.00012 0.00000 0.00005 0.00000 -0.00004 0.00001 -0.00004 -0.00001 0.00004 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 -0.00008 -0.00006 -0.00007 -0.00012 -0.00010 -0.00011 -0.00014 -0.00013 -0.00013 0.00164 0.00172 0.00188 0.00179 0.00188 0.00204 0.00097 0.00094 0.00099 0.00086 0.00083 0.00088 0.00074 0.00072 0.00076 0.00000 0.00006 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00008 0.00004 -0.00008 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00008 0.00002 -0.00006 0.00001 0.00016 -0.00024 0.00001 0.00001 -0.00007 0.00012 -0.00005 -0.00002 0.00004 0.00001 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00002 -0.00001 0.00005 -0.00005 -0.00008 -0.00020 0.00020 -0.00029 0.00016 0.00022 -0.00014 0.00003 0.00000 0.00007 0.00013 -0.00009 -0.00348 -0.00351 -0.00349 -0.00028 -0.00059 -0.00013 0.00006 -0.00006 -0.00014 0.00005 -0.00006 -0.00009 0.00010 -0.00001 -0.00010 -0.00007 -0.00013 -0.00006 -0.00003 -0.00009 -0.00005 -0.00002 -0.00008 0.00105 0.00110 0.00104 0.00102 0.00107 0.00101 0.00097 0.00102 0.00095 -0.00001 -0.00006 -0.00001 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00005 0.00009 0.00008 0.00010 0.00004 0.00003 0.00005 0.00008 0.00007 0.00008 -0.00005 0.00000 -0.00005 -0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00005 0.00079 0.00079 0.00080 0.00076 0.00077 0.00077 0.00082 0.00082 0.00082 0.00059 0.00061 0.00062 0.00064 0.00067 0.00067 0.00062 0.00065 0.00065 -0.00600 -0.00655 -0.00630 -0.00631 -0.00687 -0.00662 -0.00215 -0.00214 -0.00223 -0.00164 -0.00162 -0.00171 -0.00182 -0.00181 -0.00190 2.84677 2.63935 2.36898 2.91569 2.93734 2.95371 2.10267 2.90901 2.09199 2.92306 2.09014 2.09513 2.92966 2.92667 2.91608 2.10177 2.09046 2.09594 2.09363 2.09892 2.92568 2.92704 2.09554 2.08987 2.09030 2.09216 2.09056 2.09003 2.09109 2.08999 2.08979 2.08896 2.87713 2.90882 2.09447 2.08906 2.08451 2.08691 2.08595 2.04874 1.89001 1.97199 1.86216 1.99204 1.87630 1.86448 1.86837 1.88937 1.87375 1.97182 1.94426 1.91238 1.95653 1.91023 1.91469 1.91725 1.89962 1.86317 1.91174 1.93899 1.88459 1.95504 1.88118 1.88992 1.94674 1.90860 1.89862 1.92325 1.90579 1.87944 1.95025 1.91914 1.91190 1.91648 1.89964 1.86433 1.94378 1.98702 1.84745 1.92756 1.87350 1.87804 1.94366 1.94051 1.93254 1.88253 1.88138 1.88067 1.95003 1.92983 1.94292 1.87254 1.88387 1.88166 1.94629 1.92199 1.95911 1.87380 1.88548 1.87362 2.15719 1.92364 2.20232 1.96967 1.87157 1.89054 1.93083 1.95077 1.84445 1.93408 1.92700 1.93931 1.89676 1.87359 1.89146 2.62369 -1.52881 0.53428 -0.04293 3.09002 3.05456 0.97639 -1.18509 -1.00429 -3.08245 1.03925 1.03945 -1.03872 3.08298 -0.97240 -3.10422 1.14014 3.09800 0.96619 -1.07264 1.03346 -1.09835 -3.13718 2.94792 -1.14203 0.91721 -1.16571 1.02752 3.08676 0.90555 3.09879 -1.12516 -3.06237 1.08906 -0.95922 -0.99641 -3.12816 1.10675 1.18251 -0.94925 -2.99752 0.99911 3.13194 -1.10745 3.12692 -1.02343 1.02036 -1.12211 1.01072 3.05452 0.95531 3.07860 -1.14364 3.12436 -1.03553 1.02541 -1.08882 1.03447 3.09541 -0.96243 -3.09678 1.15126 -3.12208 1.02675 -1.00840 1.08385 -1.05051 -3.08565 1.01715 3.11709 -1.07595 -3.12174 -1.02180 1.06835 -1.04964 1.05030 3.14044 1.19597 -3.00287 -0.91170 -1.02986 1.05449 -3.13753 -3.07250 -0.98816 1.10301 -1.13402 3.07084 0.98447 1.06777 -1.01055 -3.09692 3.10760 1.02928 -1.05709 2.92081 -1.23179 0.75136 -0.22970 1.90089 -2.39915 0.97838 3.08085 -1.10309 -1.11853 0.98394 3.08319 3.11441 -1.06630 1.03294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.027632 0.004600 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.959339e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 4 13 13 4 5 9 16 7 17 8 18 19 7 8 10 20 21 22 23 24 11 12 25 26 27 28 29 30 31 32 33 34 14 15 35 36 37 38 39 1.5064 1.3967 1.2536 1.5429 1.5544 1.563 1.1127 1.5394 1.107 1.5468 1.1061 1.1087 1.5503 1.5487 1.5431 1.1122 1.1062 1.1091 1.1079 1.1107 1.5482 1.5489 1.1089 1.1059 1.1061 1.1071 1.1063 1.106 1.1066 1.106 1.1059 1.1054 1.5225 1.5392 1.1083 1.1055 1.1031 1.1043 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 4 4 5 5 9 1 1 1 3 3 7 3 3 3 8 8 18 7 7 7 8 8 10 4 4 4 6 6 21 5 5 5 6 6 23 3 3 3 11 11 12 6 6 6 26 26 27 9 9 9 29 29 30 9 9 9 32 32 33 1 1 2 13 13 13 15 15 35 14 14 14 37 37 38 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 5 9 16 9 16 16 3 7 17 7 17 17 8 18 19 18 19 19 8 10 20 10 20 20 6 21 22 21 22 22 6 23 24 23 24 24 11 12 25 12 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 14 14 15 35 36 35 36 36 37 38 39 38 39 39 117.3813 108.2908 112.9885 106.6894 114.1339 107.5078 106.8263 107.0405 108.2667 107.3571 112.9766 111.4018 109.5646 112.1035 109.4491 109.7011 109.8494 108.8411 106.7498 109.5345 111.0954 107.9783 112.0153 107.7857 108.2842 111.5402 109.3528 108.7832 110.1928 109.1929 107.6875 111.7418 109.9586 109.5443 109.8063 108.8407 106.8175 111.3687 113.8487 105.8505 110.4397 107.3441 107.607 111.3635 111.1838 110.7263 107.8602 107.795 107.7548 111.7296 110.5721 111.3208 107.2874 107.9381 107.8109 111.5143 110.1223 112.2516 107.3619 108.0272 107.3494 123.5985 110.2132 126.1864 112.858 107.2445 108.3083 110.6448 111.7616 105.667 110.8226 110.4075 111.1141 108.6725 107.3414 108.3779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D103 D104 D105 D106 D107 D108 D109 13 13 13 4 4 5 5 5 9 9 9 16 16 16 4 4 4 9 9 9 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 17 17 17 3 3 3 18 18 18 19 19 19 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 3 3 3 12 12 12 25 25 25 3 3 3 11 11 11 25 25 25 1 1 1 2 2 2 13 13 13 35 35 35 36 36 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 7 17 2 14 1 7 17 1 7 17 1 7 17 8 18 19 8 18 19 8 18 19 11 12 25 11 12 25 11 12 25 6 21 22 6 21 22 6 21 22 6 23 24 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178.0171 58.9366 -60.6041 167.6936 -70.2009 43.4109 -12.7991 109.3064 -137.0818 56.1802 176.642 -63.075 -63.9931 56.4686 176.7516 178.5473 -60.991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261259 0.000000 2.415101 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0.13922 1.17458 0.81393 0.81101 0.21305 0.85573 0.74311 0.87412 0.05361 0.12300 0.06391 1.17421 0.81423 0.72541 0.64345 0.89179 0.89268 0.91091 0.14893 0.10496 0.18665 1.17421 0.81441 0.72591 0.67537 0.92114 0.86432 0.93821 0.22133 0.12493 0.22734 0.51152 0.27516 0.50894 0.21644 0.51624 0.26832 0.51488 0.27679 0.51375 0.28028 0.51473 0.27514 0.51120 0.27054 0.51580 0.28187 0.51399 0.29392 0.51390 0.27700 0.51552 0.26436 0.51537 0.26593 0.51492 0.26975 0.51631 0.26658 0.51524 0.26649 0.51648 0.26720 0.51731 0.27023 0.51503 0.27255 0.51159 0.21907 0.50579 0.26536 0.50676 0.24755 0.50974 0.24607 0.51414 0.26128 0.51319 0.26706 -0.5550 0.5222 1.5699 1.7451 -89.5454 -92.6803 -97.9031 -1.1100 5.2149 -2.4283 3.8309 0.6959 -4.5268 -1.1100 5.2149 -2.4283 41.7664 -23.9922 4.8551 10.8544 -6.8671 11.5489 -4.2205 -2.1849 -2.8829 -4.5788 -2566.8569 -2327.4493 -434.9538 381.6089 41.3713 406.7515 -37.4009 2.2843 -36.4306 -832.6469 -538.6007 -460.3941 -26.7800 1.1213 134.3580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336636 0.000000 2.451988 4.188632 0.000000 1.506445 2.799072 1.542917 0.000000 3.820960 5.166050 1.554384 2.510390 0.000000 3.859939 4.576899 3.036510 2.554535 2.562406 0.000000 2.468367 3.392863 2.569945 1.539390 2.961326 1.550314 0.000000 4.301308 5.524643 2.572579 2.949931 1.546815 1.548717 2.531337 0.000000 2.941604 4.529941 1.563045 2.589870 2.616483 4.509194 3.966939 3.984547 0.000000 5.016981 5.584026 4.460011 3.921625 3.938508 1.543120 2.550842 2.563482 5.984659 0.000000 4.269548 6.053810 2.569729 3.945376 3.180451 5.472506 5.126843 4.559026 1.548200 6.860841 0.000000 3.704135 4.522551 2.607683 3.185902 3.149217 4.967158 4.617298 4.594955 1.548918 6.509752 2.543808 0.000000 1.396652 1.253597 3.696545 2.480987 4.947179 4.636330 3.230129 5.375178 3.981678 5.680141 5.406801 4.348981 0.000000 2.395444 2.478581 4.794041 3.806468 6.198193 5.975023 4.476194 6.644194 4.863581 6.905911 6.107841 5.375295 1.522527 0.000000 3.760007 2.901648 6.109532 5.023742 7.448180 7.116722 5.677600 7.919762 6.044628 8.008455 7.338580 6.263367 2.551084 1.539240 0.000000 2.638761 4.745023 1.112676 2.145855 2.166740 3.362122 2.771344 2.780256 2.165186 4.557045 2.704415 3.530307 4.024323 4.881713 6.330075 0.000000 2.118952 2.406370 2.202886 1.107043 2.832591 2.859271 2.176376 3.404119 2.858219 4.269668 4.334561 2.870496 2.559149 4.037566 4.989607 3.086789 0.000000 4.626998 6.152009 2.187325 3.475718 1.106060 3.517797 3.968455 2.185830 2.827322 4.742822 2.809216 3.436181 5.834626 6.981035 8.273945 2.510441 3.840841 0.000000 4.178845 5.062101 2.192541 2.789049 1.108695 2.829184 3.367063 2.174743 2.879546 4.254541 3.610124 2.821793 5.084658 6.448556 7.540543 3.090517 2.658564 1.777465 0.000000 4.184381 4.412406 3.401903 2.794780 2.796532 1.112210 2.169079 2.165141 4.670562 2.166823 5.748609 4.770517 4.744313 6.200656 7.176970 4.016145 2.647897 3.800715 2.606785 0.000000 2.721759 2.901771 3.516166 2.173026 3.960620 2.193427 1.106210 3.497926 4.758654 2.795320 6.047213 5.235988 2.993063 4.220619 5.224845 3.774385 2.468362 5.011190 4.183571 2.500438 0.000000 2.652322 4.046215 2.833576 2.167807 3.370034 2.182704 1.109125 2.806981 4.256182 2.776333 5.215340 5.205893 3.585338 4.546307 5.886103 2.576546 3.082056 4.199520 4.047733 3.087048 1.788686 0.000000 5.365511 6.416066 3.529477 3.956917 2.188611 2.188326 3.497144 1.107905 4.797272 2.802203 5.220890 5.218723 6.383413 7.701468 8.932139 3.791241 4.236433 2.516283 2.497317 2.497109 4.348411 3.820064 0.000000 4.465974 6.009955 2.844074 3.360992 2.185358 2.177887 2.805902 1.110701 4.282356 2.779782 4.646490 5.193801 5.660321 6.761993 8.143901 2.594522 4.078978 2.510152 3.093056 3.082087 3.821918 2.624803 1.781338 0.000000 2.458848 4.145128 2.149324 2.721001 3.525495 5.021699 4.149896 4.720937 1.108906 6.439575 2.156430 2.160538 3.389190 4.002411 5.184310 2.466202 3.070146 3.830772 3.839738 5.244758 4.798766 4.327748 5.644679 4.905869 0.000000 5.177514 5.337748 5.091505 4.242512 4.757643 2.201728 2.802908 3.530229 6.568098 1.105913 7.600564 6.999099 5.583271 6.774572 7.727892 5.248178 4.462944 5.662462 4.952950 2.521807 2.592108 3.121491 3.814518 3.802872 6.908446 0.000000 5.969515 6.479047 5.098977 4.745699 4.263945 2.199637 3.520344 2.819077 6.583730 1.106145 7.348900 6.997398 6.654137 7.937453 9.019135 5.257142 4.981423 4.937155 4.463364 2.519517 3.807537 3.800495 2.603651 3.126599 7.170710 1.788005 0.000000 5.149622 6.044874 4.636792 4.240070 4.258875 2.194579 2.820715 2.833623 6.199481 1.107122 6.939269 6.956694 5.932714 6.997580 8.204282 4.462186 4.823848 4.935209 4.814546 3.096860 3.173906 2.589253 3.177834 2.593859 6.581757 1.788054 1.787784 0.000000 5.005471 6.665512 2.909393 4.376664 2.940625 5.452932 5.421651 4.335674 2.211101 6.811603 1.106276 2.805695 6.157494 7.013052 8.233751 3.156410 4.671077 2.270407 3.269863 5.659339 6.399031 5.584382 4.783431 4.503981 3.095723 7.637770 7.139216 6.946366 0.000000 4.870563 6.520763 3.529675 4.757280 4.212949 6.491093 6.057954 5.637916 2.196252 7.912331 1.106001 2.798593 5.858542 6.396895 7.507053 3.694938 5.034329 3.840356 4.498207 6.696672 6.907454 6.168677 6.280879 5.751058 2.475703 8.609965 8.414994 8.010924 1.781648 0.000000 4.346313 6.405816 2.774195 4.167014 3.478600 5.576818 5.155081 4.609110 2.206167 6.830684 1.106557 3.516919 5.600861 6.156782 7.504200 2.441604 4.796043 3.051181 4.177345 6.052214 6.121798 5.005654 5.331390 4.428906 2.529990 7.609370 7.365397 6.731076 1.789516 1.787847 0.000000 4.498569 5.245768 2.923945 3.658468 2.881574 4.897201 4.897404 4.346639 2.208805 6.414176 2.819283 1.105980 5.204579 6.351330 7.248990 3.890818 3.281762 3.016438 2.310704 4.595683 5.583387 5.547780 4.754022 5.057708 3.097330 6.986930 6.733246 6.933224 2.628816 3.180179 3.836747 0.000000 4.394377 5.131644 3.555800 4.148823 4.176672 6.064812 5.634830 5.659381 2.191041 7.606353 2.772111 1.105871 4.908628 5.719262 6.474852 4.344227 3.836169 4.307216 3.869544 5.864969 6.211384 6.168887 6.266619 6.201096 2.488386 8.080918 8.102281 8.027714 3.121247 2.569316 3.796240 1.782158 0.000000 3.349342 3.632694 2.868412 2.869510 3.474215 4.740388 4.285256 4.718447 2.217635 6.258747 3.522502 1.105441 3.691388 4.832283 5.564419 3.879148 2.236640 4.045301 3.001022 4.398290 4.695611 5.024769 5.377576 5.419496 2.530992 6.586274 6.800414 6.807939 3.841262 3.809215 4.389439 1.789386 1.781580 0.000000 2.710037 3.093020 5.101928 4.099446 6.475581 5.981406 4.433999 6.705018 5.414463 6.710803 6.575190 6.129909 2.132360 1.108325 2.191028 4.987726 4.533387 7.258995 6.861972 6.361272 4.129467 4.277925 7.781429 6.676246 4.593002 6.539215 7.790235 6.657209 7.472870 6.963641 6.456763 7.055717 6.565408 5.651849 0.000000 2.520795 3.239210 4.647829 3.994150 6.155081 6.354647 4.888414 6.781978 4.446739 7.398350 5.517035 5.076208 2.144241 1.105530 2.203005 4.648098 4.322767 6.797290 6.472862 6.638036 4.863845 4.867163 7.856386 6.832199 3.445453 7.413877 8.406854 7.427569 6.508072 5.678486 5.519986 6.118447 5.272632 4.722315 1.764184 0.000000 4.126337 2.757345 6.485900 5.214388 7.699152 7.020959 5.638485 8.008895 6.616715 7.773064 8.002710 6.758609 2.790261 2.189330 1.103079 6.758942 5.089915 8.615006 7.732095 7.013780 4.991347 5.922246 8.976459 8.286278 5.869928 7.349736 8.771389 8.028910 8.824599 8.268106 8.191252 7.661980 7.082662 5.947026 2.567723 3.116906 0.000000 4.568963 3.984320 6.932563 5.936651 8.337545 8.040752 6.553835 8.803506 6.810102 8.877894 7.992742 7.130189 3.502543 2.185018 1.104347 7.032814 6.004574 9.112858 8.503844 8.178699 6.121695 6.629203 9.845588 8.935449 5.862155 8.595546 9.918884 8.981430 8.951789 8.090364 8.068057 8.156302 7.258454 6.511608 2.514086 2.557972 1.793430 0.000000 4.045473 2.991292 6.182713 5.187538 7.487518 7.403509 6.057747 8.130866 5.892000 8.433669 7.190304 5.871255 2.848252 2.193580 1.103831 6.549721 4.969970 8.280997 7.452133 7.335301 5.672137 6.405122 9.102551 8.462074 5.053548 8.198695 9.386544 8.730539 8.062357 7.243548 7.499494 6.865090 5.947169 5.132134 3.112303 2.557714 1.777943 1.790724 0.000000 0.6509128 0.3975553 0.2756071 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8877 LenP2D= 28859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.24D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.919728509974 -658.982272558195 -0.062544048220 -659.242484069696 -0.260211511501 -658.185701915224 1.056782154472 -659.237962495494 -1.052260580270 -659.361249317800 -0.123286822306 -659.362853002898 -0.001603685098 -659.363079371790 -0.000226368892 -659.363105882296 -0.000026510506 -659.363178297925 -0.000072415628 -659.363178590520 -0.000000292595 -659.363178642353 -0.000000051833 -659.363178769478 -0.000000127126 -659.363178811961 -0.000000042483 -659.363178812502 -0.000000000540 -659.363178812542 -0.000000000040 -659.363178812557 -0.000000000015 -659.363178813 17 6.565330363452e+02 -3.746649880204e+03 1.325043003857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18372295e-01 2.05446045e-01 6.17656444e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002443443 0.003660190 0.015238909 0.005485374 -0.015746702 -0.067543141 -0.000044550 0.000127620 -0.002076495 -0.000358788 0.004229748 0.006515240 -0.007029411 -0.004831925 0.002214427 -0.000860224 0.004711262 0.000734405 -0.002734486 0.002066164 -0.004972645 -0.003618030 0.000783976 -0.004109808 0.006817229 -0.002612898 0.006296526 -0.000140063 0.002693839 -0.003960235 0.001128544 -0.002089345 0.000881512 0.006729207 0.001915034 -0.005739630 0.004551863 0.013664818 0.055662323 0.007664174 0.004593920 0.008521135 0.007722117 -0.008288235 -0.004046954 0.000331156 0.001706665 -0.004927062 -0.002617468 0.001779395 0.005011207 -0.000021750 0.000240332 0.000410814 0.000391380 0.002315093 -0.000613324 -0.000371247 -0.000697474 0.004153934 0.000713293 0.000028427 -0.002491006 -0.002744433 -0.002261769 0.000823182 -0.001254787 0.001236955 -0.001342445 0.002160431 0.000302643 0.002347789 -0.006717878 0.000500677 -0.002006680 0.005225985 0.004168494 -0.002647534 -0.006453107 0.002336113 -0.002269347 0.000396679 -0.001230236 0.007448527 -0.005945511 0.000848052 -0.003027223 0.001859968 -0.006377872 -0.001238087 -0.000265824 0.001685308 0.007922082 -0.007269237 0.001007699 -0.002578056 0.000477159 -0.007000727 -0.000219443 0.001098590 -0.000217497 -0.001805320 -0.001142119 -0.002502585 -0.001771317 -0.001307416 0.000102752 -0.007127989 0.000366219 0.000684800 -0.002676335 0.004227905 -0.000804063 0.003217478 -0.004007503 -0.002728649 0.001790587 0.067543141 0.009180732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.373492931960 -659.373554457266 -0.000061525306 -659.373676720437 -0.000122263171 -659.373676859462 -0.000000139025 -659.373677034670 -0.000000175208 -659.373677272685 -0.000000238015 -659.373677315612 -0.000000042928 -659.373677316751 -0.000000001139 -659.373677316866 -0.000000000115 -659.373677316863 0.000000000002 -659.373677317 10 6.558943571391e+02 -3.697702691567e+03 1.300966491219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.793951 -18.752659 -10.020083 -9.948066 -9.910899 -9.901098 -9.898864 -9.896036 -9.890231 -9.889660 -9.888947 -9.885632 -9.880633 -9.877914 -9.876458 -0.995992 -0.920314 -0.763964 -0.720562 -0.710365 -0.673022 -0.667801 -0.608860 -0.607019 -0.594489 -0.551324 -0.539346 -0.503755 -0.487348 -0.482930 -0.440594 -0.424245 -0.418387 -0.407721 -0.398254 -0.394736 -0.386317 -0.371695 -0.362264 -0.355428 -0.350044 -0.349691 -0.335181 -0.334286 -0.326919 -0.323330 -0.315763 -0.313846 -0.301520 -0.299219 -0.295082 -0.292842 -0.279242 -0.277081 -0.268585 -0.263162 -0.256151 -0.238185 -0.219674 -0.037666 0.053118 0.075160 0.089051 0.095511 0.099551 0.106386 0.110296 0.114591 0.122605 0.126439 0.129192 0.138348 0.140675 0.145168 0.153225 0.159844 0.161088 0.164721 0.169190 0.171771 0.173152 0.176243 0.181080 0.186717 0.191751 0.192820 0.195369 0.196776 0.205250 0.211316 0.212382 0.219195 0.230833 0.236108 0.240321 0.246007 0.255813 0.262634 0.271441 0.276005 0.278634 0.284917 0.291042 0.300129 0.307362 0.317157 0.317855 0.328575 0.335088 0.342243 0.359264 0.365663 0.369647 0.379142 0.383261 0.392692 0.400532 0.404348 0.427748 0.430011 0.442966 0.453984 0.462135 0.484085 0.488285 0.493698 0.508462 0.524153 0.528162 0.548244 0.554424 0.568363 0.583291 0.614711 0.657473 0.662356 0.692648 0.699404 0.744149 0.762673 0.790100 0.833648 0.854253 0.855965 0.891820 0.908239 0.909249 0.919927 0.940477 0.959824 0.964917 0.982014 0.991162 1.030538 1.044143 1.056243 1.067295 1.073153 1.079082 1.083596 1.089941 1.094539 1.100911 1.110370 1.129103 1.141567 1.146717 1.174775 1.177346 1.202934 1.224693 1.244958 1.251936 1.263450 1.295401 1.325638 1.353121 1.384117 1.456389 1.474024 1.497326 1.697920 1.794874 22.394476 22.456688 22.551610 22.571714 22.603177 22.613351 22.648592 22.650296 22.656725 22.677020 22.692505 22.708807 22.721806 41.537884 41.559438 29.115365 29.117106 15.957551 15.958518 15.956476 15.959320 15.957628 15.959335 15.957277 15.956075 15.957536 15.957695 15.956838 15.956922 15.956932 2.480576 2.800099 1.353736 1.343222 1.450281 1.473286 1.431845 1.333968 1.419581 1.519998 1.394936 1.497775 1.203398 1.412485 1.519869 1.383692 1.129902 1.120726 0.952994 1.161704 1.361749 1.513977 1.148633 1.134986 1.341164 1.080139 1.186022 1.266821 1.126626 1.305328 1.107676 1.263628 1.346249 1.214918 1.207274 1.298352 1.528289 1.353637 1.262001 1.302603 1.712400 1.375477 2.048970 2.395611 2.253296 1.968058 1.099944 1.188103 1.070874 1.165323 1.019636 1.158473 1.103136 1.367971 1.076020 1.102782 1.124973 1.201286 1.143933 0.991299 1.397478 1.230078 0.990024 1.316876 1.148294 1.197969 1.069502 1.176874 1.210380 1.349983 1.264999 1.187040 1.220958 1.438195 1.454323 1.327524 1.125140 1.448222 1.458836 1.581176 1.511115 1.501269 1.486157 1.423068 1.388569 1.542570 1.495589 1.676670 1.532159 1.487406 1.683849 1.491884 1.346071 1.424296 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O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.273245 -0.227559 -0.021177 -0.099054 -0.500522 0.020441 -0.514256 -0.453589 -0.027458 -0.768016 -0.766116 -0.775691 0.273947 -0.493236 -0.687186 0.213315 0.274621 0.215440 0.208330 0.205967 0.210123 0.218264 0.202330 0.192097 0.209104 0.220124 0.218697 0.215334 0.217110 0.218269 0.216320 0.212459 0.212419 0.269344 0.228849 0.245682 0.244186 0.224585 0.219747 0.00000 -9.90110 -9.89886 -9.89604 -9.89023 -9.88966 -9.88895 -9.88563 -9.88063 -9.87791 -9.87646 -0.99599 -0.92031 -0.76396 -0.72056 -0.71036 -0.67302 -0.66780 -0.60886 -0.60702 -0.59449 -0.55132 -0.53935 -0.50375 -0.48735 -0.48293 -0.44059 -0.42425 -0.41839 -0.40772 -0.39825 -0.39474 -0.38632 -0.37169 -0.36226 -0.35543 -0.35004 -0.34969 -0.33518 -0.33429 -0.32692 -0.32333 -0.31576 -0.31385 -0.30152 -0.29922 -0.29508 -0.29284 -0.27924 -0.27708 -0.26858 -0.26316 -0.25615 -0.23818 -0.21967 -0.03767 0.05312 0.07516 0.08905 0.09551 0.09955 0.10639 0.11030 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22.65673 22.67702 22.69251 22.70881 22.72181 41.53788 41.55944 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 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 -18.79395 -18.75266 -10.02008 -9.94807 -9.91090 -9.90110 -9.89886 -9.89604 -9.89023 -9.88966 -9.88895 -9.88563 -9.88063 -9.87791 -9.87646 -0.99599 -0.92031 -0.76396 -0.72056 -0.71036 -0.67302 -0.66780 -0.60886 -0.60702 -0.59449 -0.55132 -0.53935 -0.50375 -0.48735 -0.48293 -0.44059 -0.42425 -0.41839 -0.40772 -0.39825 -0.39474 -0.38632 -0.37169 -0.36226 -0.35543 -0.35004 -0.34969 -0.33518 -0.33429 -0.32692 -0.32333 -0.31576 -0.31385 -0.30152 -0.29922 -0.29508 -0.29284 -0.27924 -0.27708 -0.26858 -0.26316 -0.25615 -0.23818 -0.21967 -0.03767 0.05312 0.07516 0.08905 0.09551 0.09955 0.10639 0.11030 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13241 0.85926 0.94694 0.92210 0.99211 1.22473 1.19702 0.17161 0.45011 0.39357 1.13253 0.85916 0.97536 0.85756 1.29028 1.04073 1.04633 0.44505 0.36531 0.23935 1.17434 0.81402 0.72116 0.60202 0.84919 0.86637 0.90017 0.01096 -0.01165 0.09659 1.17448 0.81389 0.74171 0.59278 0.75131 0.87104 0.90977 0.00887 0.04803 0.14699 1.17427 0.81417 0.71912 0.65622 0.88740 0.86712 0.90764 0.17684 0.09091 0.20217 1.17434 0.81416 0.72351 0.54418 0.85007 0.86028 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0.27468 0.51207 0.27276 0.51102 0.27665 0.51294 0.25563 0.50659 0.25415 0.50793 0.25336 0.50851 0.25638 0.51082 0.27529 0.50967 0.26669 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289859 -0.251663 -0.023155 -0.058876 -0.495860 0.012264 -0.492173 -0.437547 -0.049878 -0.749951 -0.738871 -0.750034 0.285178 -0.496947 -0.662976 0.197838 0.245039 0.211770 0.208833 0.205388 0.226512 0.205117 0.200074 0.185833 0.223814 0.219165 0.214927 0.209151 0.209445 0.214098 0.213802 0.215169 0.212331 0.231428 0.239260 0.238711 0.235116 0.213888 0.223636 0.00000 -4.28635416e-01 -8.81718718e-02 6.10011855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0895 -0.2241 1.5505 1.9082 -91.7591 -91.8603 -97.0800 -3.3538 6.5359 0.3614 1.8074 1.7062 -3.5135 -3.3538 6.5359 0.3614 30.9618 -23.6899 -4.1212 10.5764 -12.3608 14.9663 -2.1505 -4.4111 -5.3278 1.4614 -3097.5520 -2220.1390 -417.3339 180.8993 74.8153 218.0862 7.0916 9.6305 17.4508 -891.1175 -611.4839 -440.2541 1.1429 5.5080 64.3510 0 -659.3736773 5.123E-9 7.336E-6 1.3437382,1.2684873,-2.6122255,-2.4934355,4.859283,0.2687244 C01 [X(C13H24O2)] -0.4286354 -0.0881719 0.6100119 @ -0.000014582 0.000004308 0.000018022 -0.000004263 0.000013220 -0.000011154 0.000004962 -0.000001129 -0.000011867 -0.000004525 -0.000005792 -0.000006973 0.000002765 -0.000005315 0.000000076 0.000007373 -0.000002344 0.000011267 -0.000000832 0.000005745 0.000006496 -0.000008145 0.000004305 0.000008800 0.000000602 0.000008379 -0.000001940 -0.000002124 0.000004096 0.000014439 -0.000002613 -0.000009284 -0.000005533 0.000003993 0.000004878 -0.000016587 0.000018537 -0.000017644 -0.000006455 0.000003356 -0.000001781 -0.000003156 0.000004357 0.000008411 -0.000005756 -0.000004565 -0.000003790 0.000002306 -0.000000649 0.000002351 -0.000001941 0.000001795 -0.000003372 0.000000019 0.000002915 0.000010295 0.000001923 -0.000002300 0.000004315 0.000006596 -0.000001042 -0.000001371 0.000009930 -0.000002931 -0.000005574 0.000009092 0.000000806 -0.000002918 0.000007439 -0.000000060 -0.000007055 0.000007014 0.000002001 -0.000004388 -0.000012130 -0.000003815 -0.000002247 0.000018030 -0.000000222 -0.000001801 0.000017662 -0.000002208 -0.000005253 0.000013724 0.000002469 -0.000004047 -0.000011704 0.000003112 -0.000001934 -0.000013786 -0.000000005 -0.000006962 -0.000014049 0.000005369 0.000004456 -0.000003732 -0.000000730 0.000005478 -0.000012096 0.000003237 0.000011103 -0.000003554 -0.000005822 -0.000003297 0.000006455 -0.000001041 -0.000004892 -0.000010516 -0.000006511 0.000002843 0.000004117 -0.000002603 0.000001063 -0.000003369 0.000003939 0.000006944 -0.000007110 188.13789999999995 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221455 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8272.inp" -scrdir="/scratch/" chk=000221455-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 000221455 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000340 0.000093 0.090981 0.027719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.827774e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.4681640542 198 456 198 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336636 0.000000 2.451987 4.188632 0.000000 1.506445 2.799073 1.542916 0.000000 3.820960 5.166049 1.554384 2.510389 0.000000 3.859939 4.576899 3.036509 2.554535 2.562405 0.000000 2.468368 3.392863 2.569945 1.539390 2.961326 1.550315 0.000000 4.301308 5.524643 2.572579 2.949930 1.546814 1.548717 2.531337 0.000000 2.941604 4.529941 1.563046 2.589869 2.616483 4.509194 3.966939 3.984546 0.000000 5.016982 5.584026 4.460010 3.921625 3.938507 1.543120 2.550842 2.563482 5.984659 0.000000 4.269548 6.053810 2.569729 3.945376 3.180451 5.472506 5.126843 4.559026 1.548200 6.860841 0.000000 3.704135 4.522551 2.607684 3.185902 3.149217 4.967157 4.617299 4.594955 1.548917 6.509752 2.543808 0.000000 1.396652 1.253597 3.696544 2.480988 4.947179 4.636330 3.230129 5.375178 3.981678 5.680142 5.406801 4.348981 0.000000 2.395445 2.478581 4.794041 3.806469 6.198194 5.975024 4.476195 6.644195 4.863582 6.905912 6.107841 5.375296 1.522527 0.000000 3.760006 2.901648 6.109532 5.023742 7.448180 7.116722 5.677600 7.919762 6.044628 8.008455 7.338580 6.263367 2.551084 1.539239 0.000000 2.638761 4.745023 1.112675 2.145855 2.166740 3.362122 2.771345 2.780255 2.165187 4.557045 2.704415 3.530307 4.024323 4.881714 6.330075 0.000000 2.118952 2.406370 2.202886 1.107043 2.832591 2.859271 2.176376 3.404119 2.858220 4.269668 4.334561 2.870496 2.559149 4.037567 4.989607 3.086790 0.000000 4.626998 6.152009 2.187325 3.475717 1.106061 3.517797 3.968456 2.185830 2.827322 4.742822 2.809215 3.436181 5.834626 6.981035 8.273944 2.510441 3.840842 0.000000 4.178845 5.062101 2.192541 2.789049 1.108694 2.829184 3.367064 2.174742 2.879546 4.254541 3.610123 2.821792 5.084658 6.448557 7.540543 3.090516 2.658564 1.777465 0.000000 4.184381 4.412407 3.401903 2.794780 2.796532 1.112210 2.169080 2.165141 4.670562 2.166823 5.748609 4.770517 4.744313 6.200657 7.176971 4.016145 2.647897 3.800715 2.606785 0.000000 2.721759 2.901771 3.516166 2.173026 3.960619 2.193428 1.106209 3.497926 4.758654 2.795321 6.047213 5.235988 2.993063 4.220619 5.224845 3.774385 2.468362 5.011190 4.183571 2.500439 0.000000 2.652322 4.046215 2.833575 2.167807 3.370033 2.182704 1.109124 2.806981 4.256182 2.776333 5.215339 5.205893 3.585338 4.546308 5.886103 2.576546 3.082055 4.199520 4.047732 3.087049 1.788685 0.000000 5.365511 6.416066 3.529477 3.956917 2.188610 2.188325 3.497144 1.107905 4.797272 2.802203 5.220890 5.218722 6.383413 7.701469 8.932139 3.791241 4.236433 2.516283 2.497316 2.497109 4.348410 3.820063 0.000000 4.465974 6.009955 2.844074 3.360991 2.185358 2.177886 2.805901 1.110701 4.282356 2.779781 4.646490 5.193801 5.660321 6.761993 8.143900 2.594521 4.078978 2.510153 3.093056 3.082086 3.821917 2.624802 1.781338 0.000000 2.458848 4.145128 2.149324 2.721001 3.525495 5.021699 4.149896 4.720938 1.108907 6.439575 2.156430 2.160538 3.389190 4.002412 5.184310 2.466202 3.070147 3.830772 3.839739 5.244758 4.798767 4.327748 5.644679 4.905869 0.000000 5.177514 5.337748 5.091504 4.242511 4.757643 2.201728 2.802907 3.530229 6.568098 1.105913 7.600564 6.999099 5.583271 6.774572 7.727892 5.248178 4.462943 5.662462 4.952950 2.521807 2.592108 3.121491 3.814518 3.802872 6.908446 0.000000 5.969515 6.479047 5.098977 4.745700 4.263945 2.199637 3.520345 2.819078 6.583730 1.106146 7.348900 6.997398 6.654138 7.937454 9.019135 5.257142 4.981423 4.937156 4.463364 2.519518 3.807537 3.800495 2.603652 3.126599 7.170711 1.788005 0.000000 5.149622 6.044874 4.636792 4.240070 4.258875 2.194580 2.820715 2.833624 6.199481 1.107123 6.939270 6.956694 5.932715 6.997581 8.204282 4.462186 4.823848 4.935210 4.814547 3.096861 3.173906 2.589253 3.177834 2.593859 6.581758 1.788054 1.787785 0.000000 5.005471 6.665512 2.909394 4.376664 2.940626 5.452932 5.421651 4.335674 2.211102 6.811603 1.106277 2.805695 6.157494 7.013052 8.233751 3.156410 4.671077 2.270407 3.269862 5.659339 6.399031 5.584382 4.783430 4.503982 3.095723 7.637770 7.139216 6.946367 0.000000 4.870563 6.520763 3.529675 4.757279 4.212949 6.491093 6.057954 5.637916 2.196252 7.912331 1.106000 2.798593 5.858542 6.396895 7.507053 3.694938 5.034329 3.840355 4.498206 6.696671 6.907454 6.168676 6.280879 5.751058 2.475703 8.609964 8.414995 8.010925 1.781648 0.000000 4.346313 6.405817 2.774195 4.167013 3.478600 5.576817 5.155081 4.609109 2.206167 6.830684 1.106557 3.516919 5.600861 6.156782 7.504201 2.441604 4.796044 3.051180 4.177344 6.052214 6.121797 5.005654 5.331389 4.428906 2.529990 7.609370 7.365397 6.731077 1.789517 1.787848 0.000000 4.498569 5.245768 2.923945 3.658468 2.881574 4.897200 4.897404 4.346638 2.208805 6.414176 2.819283 1.105980 5.204579 6.351331 7.248990 3.890818 3.281762 3.016438 2.310704 4.595682 5.583387 5.547780 4.754021 5.057708 3.097330 6.986930 6.733246 6.933224 2.628816 3.180179 3.836747 0.000000 4.394377 5.131644 3.555800 4.148823 4.176673 6.064812 5.634830 5.659381 2.191041 7.606353 2.772111 1.105871 4.908628 5.719262 6.474851 4.344227 3.836170 4.307216 3.869544 5.864969 6.211384 6.168887 6.266619 6.201096 2.488386 8.080918 8.102281 8.027715 3.121247 2.569315 3.796241 1.782158 0.000000 3.349342 3.632694 2.868412 2.869510 3.474215 4.740388 4.285256 4.718446 2.217634 6.258747 3.522502 1.105441 3.691388 4.832283 5.564419 3.879148 2.236640 4.045301 3.001022 4.398290 4.695611 5.024768 5.377576 5.419496 2.530992 6.586274 6.800414 6.807940 3.841262 3.809215 4.389439 1.789386 1.781580 0.000000 2.710036 3.093019 5.101927 4.099445 6.475580 5.981406 4.433999 6.705018 5.414462 6.710802 6.575189 6.129909 2.132360 1.108324 2.191028 4.987726 4.533387 7.258994 6.861972 6.361271 4.129467 4.277924 7.781429 6.676245 4.593002 6.539215 7.790235 6.657209 7.472869 6.963641 6.456763 7.055716 6.565407 5.651848 0.000000 2.520795 3.239210 4.647829 3.994151 6.155081 6.354647 4.888414 6.781978 4.446739 7.398350 5.517034 5.076208 2.144241 1.105530 2.203005 4.648098 4.322768 6.797290 6.472862 6.638036 4.863845 4.867163 7.856385 6.832199 3.445453 7.413877 8.406855 7.427569 6.508072 5.678486 5.519986 6.118447 5.272632 4.722315 1.764184 0.000000 4.126337 2.757345 6.485899 5.214388 7.699152 7.020959 5.638485 8.008895 6.616716 7.773064 8.002711 6.758610 2.790262 2.189331 1.103080 6.758942 5.089915 8.615006 7.732096 7.013780 4.991347 5.922246 8.976460 8.286277 5.869928 7.349735 8.771390 8.028910 8.824600 8.268106 8.191253 7.661980 7.082662 5.947027 2.567723 3.116907 0.000000 4.568963 3.984320 6.932563 5.936652 8.337545 8.040752 6.553835 8.803506 6.810103 8.877895 7.992742 7.130190 3.502544 2.185018 1.104348 7.032815 6.004574 9.112859 8.503845 8.178699 6.121695 6.629202 9.845588 8.935449 5.862155 8.595546 9.918884 8.981430 8.951790 8.090365 8.068058 8.156302 7.258455 6.511609 2.514086 2.557973 1.793430 0.000000 4.045473 2.991292 6.182713 5.187539 7.487518 7.403508 6.057746 8.130866 5.892000 8.433669 7.190305 5.871255 2.848251 2.193579 1.103831 6.549722 4.969970 8.280997 7.452134 7.335301 5.672137 6.405122 9.102551 8.462074 5.053548 8.198695 9.386544 8.730539 8.062357 7.243549 7.499495 6.865090 5.947169 5.132134 3.112303 2.557715 1.777943 1.790725 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,11,12,10,14,8,5,7,9,6,3,4,13,2,1/E:(2,3)/CRV:13.3,14.1/rA:39OO1CCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s4s6;s5s6;s3;s6;s9;s9;s1s2;s13;s14;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6509129 0.3975553 0.2756071 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= 9591 NPrTT= 47358 LenC2= 8877 LenP2D= 28859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.24D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.937673705259 -659.087116169055 -0.149442463795 -659.179391269266 -0.092275100211 -658.387985554342 0.791405714924 -659.297731619400 -0.909746065058 -659.357155934835 -0.059424315435 -659.372661769712 -0.015505834877 -659.373154369895 -0.000492600183 -659.373202672592 -0.000048302698 -659.373604405511 -0.000401732919 -659.373604986603 -0.000000581092 -659.373604896793 0.000000089810 -659.373605160514 -0.000000263721 -659.373605215200 -0.000000054686 -659.373605216509 -0.000000001309 -659.373605216708 -0.000000000199 -659.373605216737 -0.000000000028 -659.373605216743 -0.000000000007 -659.373605217 18 6.558946355212e+02 -3.697703115982e+03 1.300966711189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026022. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.35D+02 3.32D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 1.86D+01 1.09D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 6.31D-02 2.37D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 1.28D-05 2.63D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.97D-10 2.54D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 3.02D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.298 1.864 147.224 1.175 -2.646 122.454 232.005 -4.013 212.524 4.789 -15.102 234.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600.700S Mon Dec 4 23:28:34 2017 -18.79394 -18.75266 -10.02008 -9.94806 -9.91090 -9.90108 -9.89885 -9.89604 -9.89022 -9.88965 -9.88894 -9.88563 -9.88062 -9.87792 -9.87647 -0.99599 -0.92031 -0.76395 -0.72056 -0.71037 -0.67302 -0.66779 -0.60886 -0.60701 -0.59449 -0.55132 -0.53934 -0.50375 -0.48735 -0.48293 -0.44060 -0.42424 -0.41838 -0.40772 -0.39826 -0.39473 -0.38632 -0.37169 -0.36226 -0.35543 -0.35004 -0.34969 -0.33518 -0.33428 -0.32692 -0.32333 -0.31576 -0.31384 -0.30152 -0.29921 -0.29508 -0.29284 -0.27924 -0.27708 -0.26859 -0.26316 -0.25615 -0.23818 -0.21967 -0.03767 0.05312 0.07516 0.08905 0.09551 0.09955 0.10639 0.11030 0.11460 0.12261 0.12644 0.12919 0.13834 0.14068 0.14517 0.15322 0.15985 0.16108 0.16473 0.16919 0.17177 0.17315 0.17623 0.18108 0.18672 0.19175 0.19282 0.19537 0.19678 0.20526 0.21131 0.21239 0.21920 0.23083 0.23611 0.24033 0.24601 0.25582 0.26264 0.27144 0.27601 0.27863 0.28491 0.29104 0.30015 0.30737 0.31717 0.31785 0.32858 0.33508 0.34225 0.35927 0.36566 0.36966 0.37914 0.38326 0.39270 0.40053 0.40434 0.42775 0.42999 0.44298 0.45399 0.46213 0.48409 0.48828 0.49371 0.50845 0.52418 0.52818 0.54827 0.55443 0.56839 0.58329 0.61471 0.65747 0.66236 0.69264 0.69940 0.74415 0.76270 0.79009 0.83366 0.85425 0.85597 0.89182 0.90824 0.90926 0.91993 0.94048 0.95981 0.96493 0.98202 0.99116 1.03055 1.04415 1.05627 1.06730 1.07316 1.07908 1.08360 1.08994 1.09454 1.10091 1.11036 1.12910 1.14157 1.14671 1.17477 1.17735 1.20293 1.22469 1.24495 1.25193 1.26346 1.29540 1.32564 1.35311 1.38410 1.45639 1.47403 1.49732 1.69794 1.79487 22.39447 22.45669 22.55161 22.57171 22.60318 22.61336 22.64859 22.65029 22.65673 22.67703 22.69251 22.70881 22.72182 41.53788 41.55944 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289835 -0.251647 -0.022933 -0.059129 -0.495599 0.012638 -0.492080 -0.437946 -0.049852 -0.750044 -0.738885 -0.750137 0.285157 -0.496966 -0.662991 0.197737 0.245098 0.211701 0.208793 0.205306 0.226470 0.205065 0.200119 0.185908 0.223790 0.219172 0.214934 0.209153 0.209451 0.214104 0.213812 0.215195 0.212345 0.231450 0.239258 0.238729 0.235122 0.213894 0.223643 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 O C C C C C C C C C C C C C -0.289835 -0.251647 0.174804 0.185969 -0.075105 0.217943 -0.060545 -0.051920 0.173939 -0.106785 -0.101518 -0.091147 0.285157 -0.018978 0.009668 0.00000 -3.68865938e-01 2.47507629e-01 -6.05200648e-01 1.64297527e+02 1.86424648e+00 1.47223612e+02 1.17501603e+00 -2.64553612e+00 1.22454060e+02 -18.5562 -11.5214 -0.0004 0.0003 0.0006 5.8240 23.4891 35.3976 48.9325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2528 35.2916 48.8842 56.5879 63.2634 87.9813 155.3887 161.1225 185.3307 200.0565 208.4572 215.9980 233.1487 249.1853 252.5693 267.9235 279.0795 307.6531 376.6449 392.1343 420.4478 443.4280 466.2894 493.6722 544.5720 552.5958 585.9940 639.1327 765.9201 792.4301 799.2098 826.5874 846.4941 877.2465 897.5008 916.1869 919.1432 940.1387 954.7780 967.9025 979.0438 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