Gaussian 09 GINC-KIMIK2024 CBGUSER 000131526 EM64L-G09RevD.01 16-Jul-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 176.12719999999996 0 1 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25006.inp" -scrdir="/scratch/" chk=000131526.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131526 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 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 32 14 4 5 6 9 10 12 15 7 16 17 8 18 19 8 20 21 22 23 13 14 11 24 25 13 26 27 28 29 30 31 1.3474 0.9809 1.2143 1.5683 1.5499 1.5487 1.529 1.5398 1.539 1.0988 1.5211 1.0976 1.0956 1.5329 1.0944 1.0976 1.5215 1.0948 1.093 1.0951 1.0959 1.3449 1.4687 1.5283 1.0974 1.097 1.5001 1.096 1.0968 1.094 1.0942 1.0956 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 13 4 4 4 11 11 24 10 10 10 13 13 26 4 4 4 28 28 29 9 9 11 1 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 32 5 6 9 6 9 9 10 12 15 12 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 13 14 14 11 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 9 9 112.1095 110.2267 110.8475 109.5466 101.5325 109.62 114.7935 110.2142 113.5779 108.7601 110.4098 107.2315 106.3702 105.2732 110.6715 113.5428 108.8275 111.0972 107.3808 107.501 113.4528 110.5648 111.6394 107.2224 106.314 104.8344 111.5937 111.2388 111.6283 110.8408 106.7919 106.7732 111.3223 110.0563 110.77 110.7284 107.2292 123.2163 122.7842 113.9883 112.5443 109.3319 110.473 109.0266 109.4658 105.764 113.9472 109.1841 109.3847 109.4228 108.0208 106.6218 112.5804 111.2139 110.4411 107.6013 107.785 106.9822 123.9225 120.3121 115.7497 126.3572 109.3624 124.2804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 12 12 12 15 15 15 3 3 3 10 10 10 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 14 14 3 3 13 13 4 4 4 24 24 24 25 25 25 10 10 26 26 27 27 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 2 9 10 12 15 10 12 15 10 12 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 13 14 13 14 13 14 11 24 25 11 24 25 11 24 25 28 29 30 28 29 30 28 29 30 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 31 11 31 1 2 1 2 13 26 27 13 26 27 13 26 27 9 31 9 31 9 31 0.1152 -179.8897 70.1239 -165.3926 -47.1633 -178.2652 -53.7816 64.4477 -50.5764 73.9071 -167.8636 154.5951 37.1704 -83.6704 37.0616 -80.3631 158.7961 -84.7486 157.8267 36.9859 -142.5096 93.5538 -25.7736 -25.4266 -149.3632 91.3095 92.7213 -31.2153 -150.5427 23.1211 -155.5898 -97.9469 83.3422 148.571 -30.14 58.7563 -62.5562 -178.5514 -67.5291 171.1584 55.1631 176.9869 55.6744 -60.3208 -55.571 65.2742 -176.1037 68.807 -170.3478 -51.7258 -175.17 -54.3248 64.2972 -35.0636 -156.0545 84.7906 83.6039 -37.387 -156.542 -158.3728 80.6363 -38.5187 4.8206 -116.1929 125.057 129.8532 8.8398 -109.9103 -114.0836 124.9029 6.1528 18.4811 139.8456 -101.323 139.4491 -99.1864 19.6451 -101.6384 19.7261 138.5576 -0.7307 -179.2268 178.0831 -0.413 88.8368 -91.1679 -89.9828 90.0125 -35.792 -158.4602 85.2129 85.6944 -36.9738 -153.3007 -159.0484 78.2834 -38.0435 6.6218 -174.8197 129.1593 -52.2822 -115.14 63.4185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6999 LenP2D= 24182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.05D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00252 0.00268 0.00452 0.00719 0.01104 0.01216 0.01575 0.01918 0.02202 0.02375 0.02730 0.03206 0.03333 0.04194 0.04412 0.04438 0.04581 0.04731 0.04921 0.05003 0.05129 0.05226 0.05348 0.05355 0.05491 0.05539 0.05700 0.05786 0.06041 0.06876 0.07118 0.07202 0.07374 0.07649 0.08033 0.08080 0.09311 0.09647 0.09726 0.10449 0.10977 0.11476 0.12865 0.14732 0.15182 0.15979 0.16002 0.16015 0.16106 0.17111 0.18980 0.20951 0.22050 0.23665 0.24291 0.25299 0.26221 0.26563 0.27494 0.27939 0.28588 0.28775 0.29402 0.29868 0.30049 0.31460 0.33771 0.33977 0.33998 0.34004 0.34053 0.34058 0.34118 0.34158 0.34185 0.34225 0.34264 0.34333 0.34445 0.34547 0.34742 0.34802 0.35355 0.36220 0.43428 0.49619 0.51381 0.55423 0.88260 RFO step: Lambda=-1.49751250D-07. 1 2 3 0.00148400 0.00000179 0.00000000 0.00000792 0.00000780 0.00000780 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.65908 1.88284 2.38218 2.97760 2.98274 2.97919 2.92497 2.92842 2.92710 2.09821 2.91814 2.09775 2.08686 2.95332 2.07998 2.09035 2.93220 2.08960 2.08426 2.08515 2.09226 2.59550 2.83016 2.92112 2.08995 2.09156 2.84547 2.09625 2.10086 2.08739 2.08623 2.09112 2.07700 1.87203 1.92303 1.92032 1.88201 1.79521 1.91900 2.02275 1.92722 1.98200 1.84989 1.93476 1.88534 1.87962 1.85167 1.88963 1.96453 1.90983 1.97021 1.87645 1.88828 1.95003 1.90070 1.94241 1.91547 1.86657 1.81451 1.95637 1.92391 1.96651 1.91825 1.88412 1.85046 1.95015 1.92194 1.94660 1.92003 1.87527 2.11368 2.19549 1.97340 1.93555 1.90849 1.92282 1.91280 1.91917 1.86359 1.97794 1.93462 1.93165 1.90773 1.87731 1.82774 1.95135 1.94893 1.92455 1.87436 1.88370 1.87792 2.19131 2.04725 2.04429 2.07700 2.01130 2.19486 0.00228 -3.13196 1.11177 -2.98587 -0.92591 3.07921 -1.01843 1.04153 -0.98274 1.20280 -3.02042 2.57819 0.52969 -1.54208 0.53149 -1.51700 2.69442 -1.63298 2.60170 0.52994 -2.26877 1.87030 -0.18765 -0.22016 -2.36427 1.86096 1.87407 -0.27003 -2.32799 0.47784 -2.70436 -1.61922 1.48177 2.63825 -0.54395 1.08664 -1.02466 -3.06769 -1.12547 3.04642 1.00339 3.10220 0.99091 -1.05213 -1.04335 1.05723 -3.13909 1.13815 -3.04445 -0.95759 -3.08604 -0.98546 1.10141 -0.64389 -2.77283 1.41120 1.39106 -0.73787 -2.83703 -2.80326 1.35099 -0.74817 -0.16467 -2.28885 1.91174 1.98407 -0.14011 -2.22271 -2.23643 1.92257 -0.16002 0.49250 2.61895 -1.58517 2.61470 -1.54204 0.53703 -1.56651 0.55994 2.63901 -0.04768 3.12252 3.12971 0.01672 -0.07529 3.07423 3.02851 -0.10515 -0.61803 -2.77053 1.49256 1.49073 -0.66178 -2.68187 -2.74901 1.38167 -0.63843 0.10903 -3.06113 2.27624 -0.89392 -2.03195 1.08108 -0.00007 0.00001 0.00002 0.00000 0.00003 0.00000 0.00006 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00010 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00011 0.00013 -0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 0.00001 -0.00008 -0.00004 -0.00009 0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00009 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00022 -0.00020 0.00034 -0.00005 -0.00009 0.00007 -0.00002 0.00001 0.00008 -0.00004 -0.00005 0.00007 -0.00005 0.00004 0.00004 0.00003 0.00008 -0.00029 0.00008 -0.00004 0.00012 0.00006 -0.00002 -0.00002 0.00004 0.00007 -0.00011 0.00003 -0.00009 0.00005 -0.00008 0.00008 0.00003 -0.00015 0.00020 -0.00006 -0.00008 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00001 0.00003 0.00004 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0.00005 -0.00007 0.00000 0.00010 0.00003 -0.00003 -0.00002 0.00011 0.00034 -0.00041 0.00015 -0.00027 0.00005 0.00017 -0.00004 0.00012 0.00006 -0.00001 -0.00027 0.00008 -0.00007 0.00008 -0.00027 0.00014 0.00004 -0.00022 0.00021 0.00002 -0.00005 -0.00001 0.00002 0.00006 0.00001 -0.00004 0.00004 -0.00002 -0.00003 -0.00008 0.00006 0.00003 -0.00004 -0.00003 0.00005 0.00003 -0.00002 0.00002 0.00010 -0.00003 -0.00007 -0.00024 0.00031 -0.00007 0.00020 0.00000 -0.00037 -0.00057 -0.00044 -0.00072 -0.00092 -0.00078 -0.00017 -0.00037 -0.00023 0.00113 0.00114 0.00111 0.00136 0.00136 0.00133 0.00113 0.00113 0.00111 -0.00227 -0.00276 -0.00276 -0.00234 -0.00282 -0.00283 -0.00262 -0.00311 -0.00311 0.00029 0.00040 0.00026 0.00036 0.00053 0.00064 -0.00011 -0.00014 -0.00010 0.00012 0.00009 0.00013 0.00016 0.00013 0.00017 0.00008 0.00006 0.00010 -0.00003 -0.00005 -0.00001 -0.00016 -0.00017 -0.00013 0.00010 -0.00006 0.00023 0.00007 -0.00009 0.00020 0.00004 -0.00011 0.00018 0.00251 0.00282 0.00277 0.00310 0.00342 0.00336 0.00309 0.00340 0.00335 -0.00160 -0.00179 -0.00182 -0.00151 -0.00169 -0.00172 -0.00182 -0.00201 -0.00204 -0.00031 -0.00030 -0.00041 -0.00040 0.00252 0.00231 0.00262 0.00240 0.00013 0.00021 0.00021 0.00013 0.00021 0.00021 0.00012 0.00021 0.00020 0.00011 0.00010 0.00006 0.00005 0.00008 0.00007 2.65894 1.88282 2.38223 2.97743 2.98281 2.97909 2.92503 2.92836 2.92707 2.09821 2.91812 2.09776 2.08684 2.95340 2.07995 2.09037 2.93228 2.08959 2.08433 2.08510 2.09222 2.59552 2.83018 2.92109 2.08996 2.09157 2.84550 2.09626 2.10081 2.08741 2.08623 2.09112 2.07697 1.87207 1.92315 1.92022 1.88208 1.79492 1.91873 2.02320 1.92728 1.98184 1.85012 1.93466 1.88525 1.87968 1.85160 1.88962 1.96463 1.90986 1.97018 1.87643 1.88840 1.95037 1.90028 1.94256 1.91521 1.86662 1.81468 1.95633 1.92403 1.96657 1.91824 1.88385 1.85054 1.95008 1.92202 1.94633 1.92017 1.87530 2.11345 2.19569 1.97342 1.93551 1.90849 1.92284 1.91285 1.91918 1.86355 1.97798 1.93461 1.93162 1.90765 1.87736 1.82776 1.95131 1.94890 1.92460 1.87439 1.88368 1.87794 2.19141 2.04723 2.04422 2.07676 2.01161 2.19479 0.00248 -3.13196 1.11140 -2.98644 -0.92635 3.07850 -1.01935 1.04074 -0.98291 1.20243 -3.02066 2.57932 0.53083 -1.54097 0.53285 -1.51564 2.69575 -1.63185 2.60284 0.53104 -2.27104 1.86755 -0.19041 -0.22250 -2.36709 1.85813 1.87145 -0.27314 -2.33110 0.47812 -2.70397 -1.61896 1.48213 2.63878 -0.54331 1.08653 -1.02480 -3.06780 -1.12534 3.04651 1.00351 3.10237 0.99103 -1.05196 -1.04327 1.05729 -3.13899 1.13812 -3.04450 -0.95760 -3.08620 -0.98563 1.10127 -0.64380 -2.77289 1.41143 1.39113 -0.73796 -2.83683 -2.80322 1.35087 -0.74799 -0.16216 -2.28603 1.91451 1.98717 -0.13670 -2.21935 -2.23334 1.92598 -0.15667 0.49090 2.61716 -1.58699 2.61319 -1.54373 0.53530 -1.56833 0.55793 2.63697 -0.04799 3.12222 3.12930 0.01632 -0.07277 3.07654 3.03113 -0.10275 -0.61790 -2.77032 1.49277 1.49086 -0.66156 -2.68167 -2.74889 1.38187 -0.63823 0.10914 -3.06103 2.27630 -0.89387 -2.03187 1.08115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.007150 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.890353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 32 14 4 5 6 9 10 12 15 7 16 17 8 18 19 8 20 21 22 23 13 14 11 24 25 13 26 27 28 29 30 31 1.4071 0.9964 1.2606 1.5757 1.5784 1.5765 1.5478 1.5497 1.549 1.1103 1.5442 1.1101 1.1043 1.5628 1.1007 1.1062 1.5517 1.1058 1.1029 1.1034 1.1072 1.3735 1.4977 1.5458 1.106 1.1068 1.5058 1.1093 1.1117 1.1046 1.104 1.1066 1.0991 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 4 4 4 5 5 6 3 3 3 10 10 12 3 3 3 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 13 4 4 4 11 11 24 10 10 10 13 13 26 4 4 4 28 28 29 9 9 11 1 1 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 32 5 6 9 6 9 9 10 12 15 12 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 13 14 14 11 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 9 9 107.2592 110.1815 110.0263 107.8312 102.8581 109.9504 115.8952 110.4214 113.5602 105.9907 110.8533 108.0218 107.6944 106.093 108.2676 112.5593 109.425 112.8848 107.5129 108.1907 111.7286 108.9019 111.292 109.7486 106.9465 103.9639 112.092 110.2318 112.6728 109.9075 107.9522 106.0234 111.7351 110.1189 111.5321 110.0094 107.4449 121.1047 125.792 113.0676 110.8991 109.3487 110.1694 109.5953 109.9603 106.776 113.3276 110.8456 110.6754 109.3051 107.5618 104.7215 111.804 111.6654 110.2684 107.393 107.9282 107.5967 125.5528 117.2989 117.1293 119.0033 115.2392 125.756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 32 32 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 5 5 6 6 3 3 3 12 12 12 15 15 15 3 3 3 10 10 10 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 14 14 3 3 13 13 4 4 4 24 24 24 25 25 25 10 10 26 26 27 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 2 9 10 12 15 10 12 15 10 12 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 13 14 13 14 13 14 11 24 25 11 24 25 11 24 25 28 29 30 28 29 30 28 29 30 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 31 11 31 1 2 1 2 13 26 27 13 26 27 13 26 27 9 31 9 31 9 0.1306 -179.4479 63.6999 -171.0779 -53.0508 176.426 -58.3518 59.6752 -56.3068 68.9154 -173.0576 147.7192 30.349 -88.3544 30.4523 -86.9179 154.3786 -93.5631 149.0666 30.3632 -129.9911 107.1606 -10.7517 -12.6142 -135.4625 106.6253 107.3766 -15.4718 -133.384 27.378 -154.9485 -92.7745 84.899 151.1605 -31.166 62.2597 -58.7088 -175.7659 -64.4846 174.547 57.4898 177.7432 56.7748 -60.2823 -59.7797 60.5749 -179.8565 65.2111 -174.4343 -54.8657 -176.8173 -56.4627 63.1059 -36.8923 -158.8714 80.856 79.702 -42.2771 -162.5497 -160.6152 77.4057 -42.8669 -9.4347 -131.1415 109.5348 113.6788 -8.028 -127.3517 -128.1378 110.1554 -9.1683 28.218 150.0548 -90.8237 149.811 -88.3521 30.7694 -89.7545 32.0824 151.2039 -2.7321 178.9071 179.3189 0.9581 -4.314 176.1403 173.5209 -6.0248 -35.4104 -158.7397 85.5172 85.4123 -37.917 -153.66 -157.5069 79.1637 -36.5793 6.2468 -175.3899 130.4187 -51.218 -116.4221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286835 0.000000 3.275328 3.405216 0.000000 4.321722 4.792488 1.568332 0.000000 4.349072 3.647220 1.549923 2.557880 0.000000 3.269120 3.815614 1.548749 2.566540 2.400145 0.000000 4.274726 3.316962 2.440915 3.799245 1.521095 2.451705 0.000000 3.873788 3.706246 2.485199 3.778828 2.411182 1.532884 1.521511 0.000000 2.298822 2.374986 1.529020 2.530255 2.516281 2.592802 3.148343 3.359174 0.000000 4.984632 5.120721 2.549401 1.539784 3.118301 3.923541 4.569233 4.954234 2.888244 0.000000 4.386434 4.555016 3.019864 2.551658 3.785728 4.438158 5.046934 5.463999 2.512110 1.528266 0.000000 4.306940 5.455753 2.599788 1.538955 3.933412 3.025306 4.938881 4.514034 3.194451 2.528255 3.099156 0.000000 3.030974 3.131082 2.529717 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13232 0.85935 0.95637 0.86537 1.16394 1.20794 1.10194 0.37282 0.43677 0.29001 1.13247 0.85919 0.97343 0.84601 1.14217 1.08618 1.17553 0.28853 0.37149 0.33641 1.17436 0.81382 0.72307 0.57557 0.88094 0.83920 0.86324 -0.04333 -0.08651 -0.05646 1.17433 0.81404 0.72128 0.60812 0.85124 0.90410 0.85840 0.05942 0.15776 0.01178 1.17428 0.81407 0.72587 0.63528 0.87805 0.90753 0.88703 0.10923 0.20256 0.19430 1.17425 0.81411 0.72157 0.66620 0.86760 0.91411 0.90200 0.09864 0.24000 0.17189 1.17423 0.81418 0.72278 0.62424 0.87614 0.93889 0.87506 0.11184 0.26508 0.10415 1.17425 0.81421 0.72452 0.59887 0.89355 0.92069 0.86690 0.15097 0.22989 0.08352 1.17428 0.81382 0.75528 0.37300 0.90048 0.90887 0.81943 -0.10728 -0.20548 0.18832 1.17425 0.81416 0.72186 0.64235 0.90890 0.86178 0.90757 0.19652 0.07766 0.18444 1.17421 0.81421 0.72591 0.61660 0.88779 0.88684 0.92555 0.12107 0.08197 0.20184 1.17420 0.81427 0.72309 0.70549 0.91522 0.93005 0.88214 0.20842 0.25776 0.15678 1.17438 0.81401 0.74716 0.56449 0.89777 0.93782 0.77523 0.07843 0.18226 0.23916 1.17450 0.81372 0.80949 0.25634 0.90933 0.78237 0.80806 0.18234 0.18285 0.08447 0.52233 0.26492 0.51932 0.27525 0.51934 0.23310 0.51898 0.23671 0.52011 0.26141 0.52037 0.26055 0.51883 0.21912 0.52114 0.25377 0.52090 0.25882 0.52111 0.25001 0.51925 0.26771 0.51617 0.26319 0.51607 0.25583 0.51564 0.24090 0.51768 0.25477 0.51555 0.27481 0.52153 0.24507 0.48044 0.14631 1.1923 0.4363 -1.2588 1.7879 -83.4645 -80.7158 -86.2261 -0.5286 7.4072 3.7804 0.0043 2.7530 -2.7573 -0.5286 7.4072 3.7804 -3.0836 -25.9510 4.6577 -6.7742 -10.2464 -14.6270 -7.6991 -6.8324 -8.8151 -17.3062 -1578.5281 -1027.7202 -613.3171 26.6869 46.0342 30.9942 27.4896 25.3299 10.2136 -433.2340 -355.4582 -274.3150 40.7422 38.6732 17.3394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299827 0.000000 3.004447 3.878430 0.000000 4.467293 4.928905 1.575677 0.000000 3.531294 4.624160 1.578397 2.586530 0.000000 2.850352 4.421257 1.576520 2.582543 2.466631 0.000000 3.098789 4.816643 2.495437 3.821215 1.544214 2.487728 0.000000 3.069785 5.088441 2.542867 3.741920 2.438981 1.562829 1.551654 0.000000 2.453599 2.457322 1.547829 2.524315 2.560139 2.648127 3.318227 3.589954 0.000000 5.261882 5.195892 2.566738 1.549653 3.078611 3.956330 4.574438 4.930593 2.935292 0.000000 5.002789 4.281863 3.050873 2.549493 3.758955 4.511891 5.131510 5.576611 2.561015 1.545792 0.000000 4.911466 5.150693 2.614025 1.548952 3.983820 3.079199 4.998723 4.548028 3.131164 2.551393 3.068449 0.000000 3.655206 2.785407 2.545334 2.829663 3.401536 3.872282 4.458488 4.883753 1.373480 2.549545 1.505759 3.300492 0.000000 1.407127 1.260594 2.711128 3.933625 3.483058 3.197607 3.651295 3.857512 1.497654 4.425242 3.849287 4.320231 2.396111 0.000000 5.108364 5.889542 2.163212 1.110323 2.705355 2.756821 3.837839 3.653113 3.461393 2.167691 3.496190 2.162758 3.887192 4.803435 0.000000 4.560564 5.671400 2.195918 2.590065 1.110081 2.912888 2.181070 2.834421 3.447273 3.043896 4.113548 4.067252 4.123538 4.523857 2.271102 0.000000 3.835181 4.484635 2.246836 3.101782 1.104320 3.430032 2.220458 3.421456 2.645414 3.059081 3.470044 4.532274 3.148681 3.532207 3.396812 1.785943 0.000000 2.372467 3.927121 2.231978 3.240187 3.333145 1.100680 3.196940 2.214317 2.704727 4.574547 4.829466 3.325110 3.952791 2.823589 3.631390 3.943498 4.155649 0.000000 3.910906 5.353981 2.199743 2.523008 3.100155 1.106163 3.289155 2.198703 3.442721 4.049439 4.843856 2.753003 4.486485 4.172554 2.382885 3.182320 4.124452 1.773376 0.000000 4.095390 5.817138 3.463665 4.609602 2.211722 3.428051 1.105769 2.225557 4.355347 5.252432 5.943737 5.883151 5.403481 4.698630 4.428193 2.446216 2.709273 4.201846 4.059113 0.000000 2.454273 4.151798 2.908025 4.406669 2.186107 2.980169 1.102944 2.188510 3.208102 5.041267 5.284427 5.486494 4.353885 3.119833 4.648161 3.082253 2.471657 3.367918 3.968569 1.786345 0.000000 2.871733 5.115258 3.373881 4.673001 3.374963 2.221968 2.209508 1.103415 4.115766 5.882526 6.363461 5.299115 5.477139 3.985240 4.678934 3.895361 4.239073 2.375464 2.893066 2.777121 2.400898 0.000000 4.171757 6.164729 3.209132 4.071664 2.945726 2.204230 2.192975 1.107174 4.487982 5.302263 6.189427 4.881607 5.704312 4.920633 3.672641 2.926027 3.990905 2.986223 2.323389 2.419393 3.060483 1.782090 0.000000 5.427342 5.517717 2.783742 2.181791 2.675318 4.220543 4.218096 4.867010 3.276064 1.105956 2.181584 3.504239 3.013615 4.701870 2.470227 2.502815 2.436217 4.983495 4.415251 4.715749 4.721380 5.865053 5.183274 0.000000 6.300535 6.171924 3.532064 2.192993 4.045864 4.765130 5.539630 5.791150 3.967914 1.106808 2.186913 2.778807 3.464370 5.451881 2.506248 3.796087 4.066068 5.390615 4.641981 6.148322 6.089814 6.776594 6.026949 1.776169 0.000000 5.659225 4.735445 3.888957 3.490636 4.259355 5.425479 5.652069 6.328307 3.316092 2.200082 1.109286 4.147605 2.145281 4.462483 4.317922 4.587902 3.699561 5.786035 5.820717 6.357814 5.733584 7.121965 6.943575 2.408072 2.669504 0.000000 5.603438 4.672741 3.767333 3.024558 4.717767 5.057978 6.049457 6.302031 3.224091 2.199754 1.111725 2.988559 2.124486 4.392890 3.979518 5.027992 4.541220 5.236589 5.255785 6.913771 6.205599 7.048411 6.897158 3.072837 2.406404 1.758757 0.000000 4.641484 4.457937 2.889630 2.211426 4.377554 3.463240 5.353520 4.984319 2.823787 2.864964 2.781622 1.104598 2.779072 3.841801 3.100313 4.694445 4.768735 3.417747 3.406819 6.335578 5.634381 5.604127 5.511598 3.884567 3.202707 3.873199 2.490093 0.000000 4.862936 5.456834 2.893423 2.209225 4.284448 2.747679 5.011299 4.228931 3.592623 3.521118 4.093191 1.103987 4.078812 4.551934 2.496964 4.356826 5.028739 2.870053 2.167082 5.889152 5.539009 4.867320 4.469601 4.357792 3.775679 5.184932 4.044125 1.779881 0.000000 6.007693 6.112972 3.567436 2.193466 4.773118 4.083273 5.903413 5.487764 4.099401 2.759412 3.399623 1.106571 4.019110 5.353033 2.520894 4.665452 5.257315 4.393801 3.596650 6.706291 6.465874 6.295208 5.686653 3.754064 2.525768 4.376282 3.099086 1.788058 1.783795 0.000000 3.893332 2.343773 3.530708 3.907952 4.321230 4.726111 5.221283 5.688755 2.116403 3.549512 2.232637 4.191909 1.099099 2.496892 4.979183 5.129088 3.945001 4.620927 5.413762 6.170775 4.916340 6.143886 6.594204 3.976990 4.374050 2.530676 2.567428 3.467935 4.931994 4.875641 0.000000 0.996354 2.318875 3.992629 5.430434 4.465538 3.773689 3.902021 3.876808 3.286360 6.174248 5.773262 5.779922 4.341956 1.950553 6.097858 5.511776 4.678625 3.160426 4.803449 4.806768 3.101092 3.457039 4.961619 6.343485 7.214563 6.369427 6.321758 5.406479 5.699510 6.875229 4.362599 0.000000 0.8408641 0.6987383 0.4945288 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6969 LenP2D= 24024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.308424415382 -617.344897929655 -0.036473514273 -617.585594648337 -0.240696718682 -616.562060704447 1.023533943890 -617.564910449028 -1.002849744581 -617.683770194074 -0.118859745046 -617.684888408257 -0.001118214184 -617.685054089203 -0.000165680946 -617.685101886860 -0.000047797656 -617.685106365845 -0.000004478985 -617.685192823669 -0.000086457824 -617.685193116538 -0.000000292869 -617.685192978845 0.000000137693 -617.685193188927 -0.000000210083 -617.685193194435 -0.000000005507 -617.685193194717 -0.000000000282 -617.685193194776 -0.000000000059 -617.685193194794 -0.000000000019 -617.685193195 18 6.154886973384e+02 -3.407861172753e+03 1.190683863389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69100899e-01 1.71644914e-01 -4.95237305e-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 8 8 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 -0.001690142 -0.010387251 -0.037048242 -0.049939143 -0.019984126 0.033061740 0.014270198 0.008445599 -0.001403568 0.003317146 -0.009170924 -0.002509162 -0.000584819 -0.001841198 0.011529901 0.000163745 -0.000819875 -0.008436880 -0.008857533 0.001922398 0.011658078 -0.013579406 0.002052945 -0.008480028 0.011533313 0.008335355 -0.003152455 -0.002171940 0.004253379 0.004217832 0.001052363 -0.001140452 -0.000349340 -0.002018890 0.000477050 -0.000537385 0.013797984 0.000673176 0.005646949 0.033296635 0.030911288 -0.000354694 -0.004239379 0.007152005 0.002141558 0.006093322 0.005635764 -0.002030101 0.003976629 -0.003058425 0.003648281 0.001379024 -0.004870705 -0.004179527 0.008047883 0.001934025 -0.001444369 -0.002672848 0.004338409 0.004990222 -0.001681710 -0.006333709 0.002367571 -0.006648832 -0.001287540 -0.002368973 -0.002724760 0.005491981 -0.001755010 -0.002832551 0.002827625 0.005537421 0.006035293 0.002304040 -0.002277513 0.003837583 -0.004839061 0.005812938 0.005727146 -0.005529214 -0.004642324 -0.001483612 -0.006954360 -0.000812741 -0.003832512 0.002928325 -0.005091315 0.007176979 0.001345008 0.000004069 -0.002140570 -0.007199176 0.000093032 -0.012606597 -0.007612355 -0.003835963 0.049939143 0.010340550 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.704014993634 -617.704046061859 -0.000031068226 -617.704043829785 0.000002232075 -617.704046485005 -0.000002655220 -617.704046506582 -0.000000021576 -617.704046519192 -0.000000012610 -617.704046519917 -0.000000000725 -617.704046519972 -0.000000000055 -617.704046519970 0.000000000002 -617.704046520 9 6.145149017427e+02 -3.378813925106e+03 1.176823669656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.803671 -18.753142 -10.029095 -9.920598 -9.915125 -9.914883 -9.906827 -9.901854 -9.893853 -9.885388 -9.878653 -9.878234 -9.878178 -9.877167 -1.008519 -0.922570 -0.779919 -0.731191 -0.701692 -0.673178 -0.631616 -0.615958 -0.598909 -0.568163 -0.517896 -0.512873 -0.495403 -0.464471 -0.436552 -0.424401 -0.418039 -0.400172 -0.392596 -0.385893 -0.383459 -0.368906 -0.357157 -0.353769 -0.343106 -0.337543 -0.327861 -0.314637 -0.304593 -0.294495 -0.284910 -0.280352 -0.272299 -0.269168 -0.264237 -0.260332 -0.255743 -0.225296 -0.219069 -0.080680 0.025194 0.044579 0.079838 0.090196 0.096484 0.100628 0.109530 0.110473 0.121799 0.126342 0.136369 0.138068 0.142419 0.151933 0.158222 0.162238 0.165461 0.175313 0.182948 0.186301 0.188613 0.191292 0.202094 0.207226 0.216430 0.227447 0.230885 0.241064 0.245307 0.251703 0.258447 0.269952 0.283034 0.289791 0.296953 0.307854 0.317273 0.322009 0.328991 0.338985 0.357954 0.363979 0.367504 0.373439 0.389431 0.397696 0.403424 0.405802 0.418072 0.430984 0.436884 0.443599 0.456876 0.476245 0.482877 0.489549 0.505773 0.508747 0.517125 0.519310 0.543372 0.570046 0.584704 0.594921 0.620263 0.637338 0.650689 0.667674 0.689337 0.718745 0.730178 0.772720 0.780024 0.815977 0.823095 0.859586 0.887947 0.925970 0.933847 0.942533 0.967101 0.982109 1.004667 1.021199 1.033124 1.033159 1.049324 1.064838 1.087162 1.111720 1.123507 1.132480 1.151732 1.159441 1.178534 1.205070 1.225582 1.252868 1.274179 1.292320 1.304717 1.335013 1.391533 1.441049 1.465368 1.541783 1.626796 1.781653 22.363207 22.522270 22.551891 22.581350 22.620060 22.643897 22.663429 22.681005 22.687636 22.710449 22.742076 22.750536 41.481022 41.567102 29.115688 29.117105 15.956661 15.954599 15.954728 15.959399 15.957003 15.958729 15.957321 15.956914 15.957208 15.956451 15.958458 15.957642 2.496856 2.845311 1.344847 1.362265 1.523998 1.443625 1.361516 1.431384 1.630450 1.540985 1.466590 1.356507 1.321147 1.525849 1.138678 1.256199 1.016968 1.576724 1.708610 1.245947 1.327198 1.224831 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2.624778 2.722083 2.661760 2.811283 2.893288 2.942720 2.704911 2.905117 2.949246 2.931204 3.162644 2.876861 3.295786 4.683021 5.193411 57.413483 57.407517 57.413901 57.404207 57.406171 57.407357 57.397562 57.386361 57.382375 57.374404 57.402134 57.391928 105.852872 105.840171 6.145149017427D+02 PT4870.300S 2017-07-16T09:58:44.000+02:00 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 O O 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 -0.386832 -0.211419 0.316107 -0.160480 -0.528216 -0.570378 -0.506593 -0.457367 0.379282 -0.489499 -0.435994 -0.767428 -0.410716 -0.003463 0.212754 0.205435 0.247560 0.244307 0.218480 0.219076 0.262052 0.225094 0.220281 0.228883 0.213042 0.220643 0.228097 0.243464 0.227541 0.209641 0.233393 0.373253 0.00000 -9.91488 -9.90683 -9.90185 -9.89385 -9.88539 -9.87865 -9.87823 -9.87818 -9.87717 -1.00852 -0.92257 -0.77992 -0.73119 -0.70169 -0.67318 -0.63162 -0.61596 -0.59891 -0.56816 -0.51790 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80367 -18.75314 -10.02910 -9.92060 -9.91512 -9.91488 -9.90683 -9.90185 -9.89385 -9.88539 -9.87865 -9.87823 -9.87818 -9.87717 -1.00852 -0.92257 -0.77992 -0.73119 -0.70169 -0.67318 -0.63162 -0.61596 -0.59891 -0.56816 -0.51790 -0.51287 -0.49540 -0.46447 -0.43655 -0.42440 -0.41804 -0.40017 -0.39260 -0.38589 -0.38346 -0.36891 -0.35716 -0.35377 -0.34311 -0.33754 -0.32786 -0.31464 -0.30459 -0.29449 -0.28491 -0.28035 -0.27230 -0.26917 -0.26424 -0.26033 -0.25574 -0.22530 -0.21907 -0.08068 0.02519 0.04458 0.07984 0.09020 0.09648 0.10063 0.10953 0.11047 0.12180 0.12634 0.13637 0.13807 0.14242 0.15193 0.15822 0.16224 0.16546 0.17531 0.18295 0.18630 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85934 0.95196 0.90484 1.00688 1.18829 1.24795 0.23898 0.40513 0.50228 1.13252 0.85917 0.97334 0.85953 1.28206 1.04167 1.05391 0.45505 0.21675 0.39157 1.17441 0.81382 0.71943 0.58933 0.87341 0.83025 0.85310 -0.05970 -0.09066 -0.05576 1.17437 0.81404 0.72066 0.62046 0.84775 0.89916 0.85048 0.05746 0.17002 0.02701 1.17435 0.81408 0.72461 0.65877 0.87020 0.90007 0.87212 0.11417 0.20723 0.17935 1.17431 0.81413 0.72226 0.67376 0.86654 0.90151 0.88420 0.10027 0.19413 0.17480 1.17431 0.81420 0.72388 0.63623 0.86684 0.92216 0.86544 0.11945 0.21983 0.11145 1.17433 0.81424 0.72639 0.61632 0.88988 0.90216 0.85233 0.17021 0.19324 0.09972 1.17441 0.81386 0.75025 0.45103 0.87550 0.89908 0.80519 -0.03049 -0.19741 0.22744 1.17428 0.81419 0.72038 0.65627 0.90821 0.85273 0.90047 0.18856 0.08367 0.16652 1.17424 0.81422 0.72316 0.64910 0.88377 0.88200 0.91627 0.13292 0.07659 0.21259 1.17424 0.81429 0.72166 0.71226 0.90815 0.92179 0.87987 0.21054 0.24195 0.16525 1.17447 0.81395 0.75268 0.61584 0.88712 0.95713 0.71969 0.06930 0.14053 0.19530 1.17467 0.81376 0.80488 0.28235 0.83611 0.86395 0.72939 0.14888 0.09701 0.18808 0.51760 0.27120 0.51439 0.28538 0.51617 0.25078 0.51578 0.25089 0.51801 0.27599 0.51545 0.27474 0.51470 0.25384 0.51585 0.26309 0.51631 0.28304 0.51719 0.25266 0.51466 0.27415 0.50892 0.26410 0.50764 0.25772 0.51206 0.25270 0.51306 0.25947 0.51100 0.28023 0.50982 0.22943 0.47253 0.14922 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 O O 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 -0.438004 -0.265580 0.352373 -0.181406 -0.514968 -0.505907 -0.453790 -0.438810 0.231141 -0.465274 -0.464874 -0.749979 -0.326027 0.060905 0.211196 0.200228 0.233042 0.233323 0.206005 0.209813 0.231463 0.221051 0.200649 0.230152 0.211190 0.226978 0.234635 0.235240 0.227468 0.208770 0.260746 0.378254 0.00000 4.16301789e-01 7.05413825e-01 1.42493404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0581 1.7930 0.3622 2.1132 -76.6279 -93.3797 -84.6199 -0.5008 2.8315 -0.5240 8.2479 -8.5039 0.2560 -0.5008 2.8315 -0.5240 -32.1595 36.2875 14.6928 4.4066 -21.1401 -0.0842 -7.5732 -4.5019 7.6286 -6.3885 -1508.8484 -1391.4226 -553.3662 89.1948 -2.8984 -17.2613 -3.4518 -23.2965 8.3346 -455.4348 -359.3324 -296.3783 15.4806 -4.7786 13.2588 0 -617.7040465 5.546E-9 2.184E-5 6.1321286,-6.3224264,0.1902978,-0.3723157,2.1051519,-0.3895719 C01 [X(C12H18O2)] 0.4163018 0.7054138 0.1424934 @ 0.000023709 -0.000122721 0.000021176 -0.000025232 -0.000026003 -0.000009615 0.000021896 -0.000006670 -0.000027831 -0.000049359 0.000008027 0.000004771 -0.000015394 0.000014519 0.000006623 0.000037558 -0.000009313 -0.000026412 0.000013969 -0.000005025 0.000000396 -0.000011545 -0.000006863 -0.000002684 0.000007036 -0.000033487 0.000029029 0.000005530 0.000006587 -0.000010456 0.000018745 0.000009439 -0.000034952 0.000007578 -0.000007095 0.000011353 0.000020691 0.000024319 0.000008398 -0.000026861 0.000098059 -0.000033351 0.000013630 0.000007844 -0.000000734 -0.000001768 0.000000145 0.000001215 -0.000002556 0.000006635 0.000001644 0.000019900 0.000028926 -0.000009102 -0.000012537 0.000011872 0.000009877 -0.000007287 -0.000012184 0.000003161 -0.000020048 0.000006379 0.000001671 -0.000005461 -0.000020158 0.000017871 -0.000009390 -0.000007386 -0.000005920 -0.000002898 0.000011356 0.000002613 -0.000001908 0.000010426 0.000000921 -0.000004864 0.000005747 0.000007322 0.000000339 0.000013567 0.000012636 0.000002633 -0.000006921 0.000006454 0.000002392 -0.000002726 0.000005279 0.000000110 0.000003228 -0.000000358 0.000003737 0.000010337 0.000002034 -0.000002345 -0.000010860 0.000006971 176.12719999999996 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000131526 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28110.inp" -scrdir="/scratch/" chk=000131526-Freq.chk nprocshared=8 mem=21GB #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 000131526 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 16 16 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 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 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 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 (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| 0.000441 0.000079 0.097612 0.030500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.7712989820 176 408 176 53 53 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 32 32 32 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 0 176.12719999999996 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299828 0.000000 3.004447 3.878430 0.000000 4.467292 4.928904 1.575676 0.000000 3.531294 4.624161 1.578398 2.586529 0.000000 2.850352 4.421257 1.576520 2.582543 2.466632 0.000000 3.098788 4.816642 2.495437 3.821215 1.544214 2.487729 0.000000 3.069784 5.088441 2.542868 3.741920 2.438981 1.562831 1.551654 0.000000 2.453598 2.457322 1.547830 2.524315 2.560140 2.648127 3.318227 3.589955 0.000000 5.261882 5.195892 2.566737 1.549653 3.078611 3.956330 4.574438 4.930593 2.935292 0.000000 5.002789 4.281864 3.050874 2.549493 3.758955 4.511891 5.131510 5.576612 2.561015 1.545792 0.000000 4.911466 5.150693 2.614025 1.548952 3.983821 3.079199 4.998723 4.548029 3.131165 2.551393 3.068449 0.000000 3.655205 2.785407 2.545334 2.829662 3.401535 3.872281 4.458487 4.883753 1.373480 2.549544 1.505759 3.300492 0.000000 1.407127 1.260593 2.711129 3.933624 3.483059 3.197608 3.651295 3.857512 1.497654 4.425242 3.849288 4.320232 2.396111 0.000000 5.108364 5.889542 2.163212 1.110324 2.705355 2.756821 3.837839 3.653113 3.461394 2.167691 3.496190 2.162758 3.887192 4.803435 0.000000 4.560564 5.671400 2.195918 2.590065 1.110080 2.912888 2.181071 2.834421 3.447273 3.043896 4.113548 4.067252 4.123537 4.523857 2.271102 0.000000 3.835181 4.484635 2.246836 3.101782 1.104320 3.430033 2.220459 3.421456 2.645414 3.059081 3.470045 4.532275 3.148680 3.532207 3.396812 1.785943 0.000000 2.372466 3.927120 2.231978 3.240187 3.333146 1.100680 3.196940 2.214318 2.704727 4.574546 4.829466 3.325111 3.952791 2.823590 3.631390 3.943498 4.155649 0.000000 3.910906 5.353981 2.199743 2.523007 3.100155 1.106162 3.289155 2.198704 3.442720 4.049438 4.843855 2.753003 4.486484 4.172554 2.382884 3.182320 4.124451 1.773376 0.000000 4.095389 5.817138 3.463664 4.609601 2.211722 3.428051 1.105768 2.225556 4.355347 5.252431 5.943737 5.883151 5.403480 4.698629 4.428193 2.446216 2.709273 4.201846 4.059112 0.000000 2.454272 4.151798 2.908025 4.406669 2.186107 2.980169 1.102943 2.188510 3.208102 5.041266 5.284426 5.486494 4.353884 3.119833 4.648160 3.082253 2.471656 3.367918 3.968568 1.786345 0.000000 2.871732 5.115258 3.373881 4.673001 3.374964 2.221969 2.209508 1.103415 4.115766 5.882526 6.363461 5.299116 5.477138 3.985240 4.678934 3.895361 4.239073 2.375464 2.893066 2.777121 2.400898 0.000000 4.171757 6.164730 3.209132 4.071664 2.945727 2.204231 2.192976 1.107174 4.487982 5.302263 6.189427 4.881607 5.704312 4.920634 3.672641 2.926027 3.990906 2.986224 2.323390 2.419392 3.060483 1.782090 0.000000 5.427342 5.517717 2.783741 2.181791 2.675317 4.220543 4.218097 4.867010 3.276065 1.105956 2.181584 3.504239 3.013615 4.701870 2.470228 2.502814 2.436217 4.983494 4.415251 4.715749 4.721379 5.865053 5.183274 0.000000 6.300534 6.171923 3.532063 2.192994 4.045863 4.765129 5.539630 5.791150 3.967914 1.106808 2.186913 2.778807 3.464369 5.451881 2.506249 3.796087 4.066068 5.390615 4.641981 6.148322 6.089813 6.776594 6.026949 1.776169 0.000000 5.659225 4.735446 3.888957 3.490636 4.259355 5.425479 5.652070 6.328308 3.316092 2.200082 1.109286 4.147604 2.145282 4.462483 4.317922 4.587902 3.699561 5.786035 5.820716 6.357814 5.733584 7.121966 6.943575 2.408072 2.669504 0.000000 5.603438 4.672741 3.767332 3.024557 4.717767 5.057977 6.049457 6.302031 3.224091 2.199754 1.111725 2.988559 2.124486 4.392890 3.979518 5.027991 4.541220 5.236588 5.255785 6.913771 6.205599 7.048410 6.897158 3.072836 2.406403 1.758756 0.000000 4.641484 4.457937 2.889630 2.211426 4.377555 3.463240 5.353520 4.984320 2.823787 2.864963 2.781621 1.104597 2.779071 3.841801 3.100313 4.694444 4.768735 3.417747 3.406819 6.335578 5.634380 5.604128 5.511599 3.884566 3.202707 3.873199 2.490092 0.000000 4.862936 5.456834 2.893423 2.209225 4.284449 2.747679 5.011300 4.228932 3.592623 3.521117 4.093191 1.103987 4.078812 4.551935 2.496964 4.356826 5.028740 2.870054 2.167082 5.889152 5.539009 4.867320 4.469602 4.357792 3.775679 5.184932 4.044125 1.779881 0.000000 6.007693 6.112972 3.567435 2.193466 4.773118 4.083272 5.903413 5.487764 4.099402 2.759411 3.399622 1.106570 4.019110 5.353034 2.520894 4.665451 5.257315 4.393801 3.596650 6.706290 6.465873 6.295208 5.686653 3.754063 2.525768 4.376281 3.099085 1.788057 1.783795 0.000000 3.893332 2.343773 3.530708 3.907952 4.321230 4.726110 5.221283 5.688755 2.116402 3.549511 2.232637 4.191909 1.099099 2.496891 4.979183 5.129088 3.945000 4.620927 5.413761 6.170774 4.916339 6.143885 6.594204 3.976990 4.374049 2.530677 2.567428 3.467934 4.931994 4.875640 0.000000 0.996354 2.318875 3.992630 5.430434 4.465538 3.773690 3.902021 3.876808 3.286360 6.174248 5.773262 5.779922 4.341956 1.950553 6.097858 5.511776 4.678625 3.160426 4.803449 4.806767 3.101092 3.457039 4.961620 6.343485 7.214563 6.369428 6.321758 5.406480 5.699510 6.875229 4.362599 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,7,8,11,10,13,5,6,4,9,14,3,1,2/E:(2,3)(7,8)/CRV:6.3,10.3,11.3,14.1/rA:32OO1CCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s3;s4;s10;s4;s9s11;s1s2s9;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8408641 0.6987383 0.4945288 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 36394 LenC2= 6969 LenP2D= 24024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.03D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.344230191258 -617.348961797282 -0.004731606024 -617.577347831577 -0.228386034295 -616.439864104739 1.137483726838 -617.571608925310 -1.131744820572 -617.703388440101 -0.131779514791 -617.703660140563 -0.000271700463 -617.704198772834 -0.000538632270 -617.704226556321 -0.000027783487 -617.704117251611 0.000109304710 -617.704115742127 0.000001509484 -617.704117941667 -0.000002199540 -617.704117910955 0.000000030712 -617.704118000680 -0.000000089724 -617.704118005247 -0.000000004567 -617.704118005498 -0.000000000251 -617.704118005523 -0.000000000025 -617.704118005530 -0.000000000007 -617.704118006 18 6.145146164241e+02 -3.378813392334e+03 1.176823358922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 2818572288 MDV= 2697144311 LenX= 2697144311 LenY= 2697112894 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.34D+02 9.48D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 6.94D+01 1.80D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.43D-01 5.17D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 5.13D-05 6.20D-04. 45 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 5.07D-09 8.69D-06. 5 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 6.27D-13 1.67D-07. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 4.75D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.915 4.430 129.309 -6.026 -1.205 105.580 266.118 14.382 229.864 -21.658 -3.534 173.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.200S 2017-07-16T10:01:58.000+02:00 -18.80368 -18.75315 -10.02911 -9.92061 -9.91513 -9.91490 -9.90683 -9.90186 -9.89385 -9.88540 -9.87866 -9.87823 -9.87818 -9.87717 -1.00852 -0.92257 -0.77993 -0.73119 -0.70169 -0.67318 -0.63162 -0.61596 -0.59891 -0.56816 -0.51790 -0.51288 -0.49541 -0.46447 -0.43656 -0.42440 -0.41804 -0.40018 -0.39260 -0.38589 -0.38346 -0.36891 -0.35716 -0.35377 -0.34311 -0.33754 -0.32786 -0.31464 -0.30459 -0.29450 -0.28491 -0.28036 -0.27230 -0.26917 -0.26424 -0.26033 -0.25575 -0.22530 -0.21907 -0.08069 0.02518 0.04457 0.07984 0.09020 0.09649 0.10062 0.10953 0.11047 0.12180 0.12634 0.13636 0.13806 0.14242 0.15193 0.15822 0.16223 0.16546 0.17532 0.18295 0.18630 0.18862 0.19129 0.20209 0.20723 0.21643 0.22745 0.23088 0.24106 0.24531 0.25170 0.25844 0.26995 0.28303 0.28979 0.29695 0.30783 0.31727 0.32200 0.32899 0.33899 0.35797 0.36398 0.36749 0.37344 0.38942 0.39768 0.40343 0.40580 0.41806 0.43098 0.43689 0.44359 0.45688 0.47625 0.48288 0.48953 0.50575 0.50875 0.51712 0.51931 0.54334 0.57003 0.58471 0.59495 0.62028 0.63730 0.65068 0.66764 0.68933 0.71874 0.73019 0.77272 0.78001 0.81593 0.82306 0.85958 0.88794 0.92597 0.93385 0.94253 0.96711 0.98209 1.00466 1.02119 1.03312 1.03316 1.04932 1.06484 1.08716 1.11172 1.12351 1.13248 1.15173 1.15944 1.17854 1.20507 1.22559 1.25287 1.27415 1.29233 1.30471 1.33501 1.39153 1.44101 1.46537 1.54178 1.62680 1.78164 22.36320 22.52226 22.55188 22.58135 22.62005 22.64389 22.66343 22.68099 22.68763 22.71044 22.74206 22.75052 41.48102 41.56710 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 O O 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 -0.437980 -0.265545 0.351790 -0.181482 -0.514756 -0.505921 -0.453655 -0.438733 0.231372 -0.465065 -0.464892 -0.749812 -0.326130 0.060765 0.211223 0.200194 0.233044 0.233374 0.206037 0.209775 0.231408 0.221045 0.200593 0.230126 0.211157 0.226977 0.234642 0.235226 0.227455 0.208752 0.260757 0.378258 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 O O C C C C C C C C C C C C -0.059722 -0.265545 0.351790 0.029741 -0.081518 -0.066510 -0.012472 -0.017095 0.231372 -0.023782 -0.003272 -0.078379 -0.065374 0.060765 0.00000 3.81838964e-01 -7.29220986e-01 -1.16626979e-01 1.53914592e+02 4.42962372e+00 1.29308771e+02 -6.02606954e+00 -1.20451446e+00 1.05579976e+02 0.0005 0.0009 0.0009 5.1018 13.2915 15.9075 23.9652 55.1492 84.7297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0446 55.1324 84.7041 170.7901 195.6774 202.1080 205.6424 221.2764 248.9681 282.1533 305.4655 325.2918 338.2181 406.5313 444.4595 486.2464 507.2047 551.5285 580.4355 609.9992 631.2251 653.6610 709.7614 731.5608 768.1169 802.5371 812.9137 845.4996 870.9698 900.8214 904.5558 936.8447 943.3335 964.2574 969.9495 1004.6014 1020.0381 1041.3107 1048.3814 1075.5135 1082.0773 1096.2402 1111.9298 1118.8812 1135.0913 1172.0579 1192.9024 1200.4650 1223.7456 1235.6082 1271.8769 1280.5396 1293.2716 1295.8309 1298.4270 1312.4967 1316.1070 1322.9989 1342.1058 1349.0214 1369.4139 1395.6222 1443.6932 1460.8709 1464.1451 1469.4715 1473.2792 1478.1920 1486.2415 1492.3627 1590.1834 1632.9330 2952.0797 2964.4122 2969.2894 2979.9503 2987.0654 2990.5913 3002.1232 3005.3890 3014.8947 3046.0347 3052.7498 3057.8782 3069.1148 3081.3254 3081.5920 3092.7803 3112.3011 3502.1412 5.1396 3.3430 2.7368 2.8066 2.3314 1.9125 2.4743 1.8741 2.2415 2.0126 4.2060 2.9105 3.1196 3.0783 3.6007 3.4126 2.6144 2.8907 2.1266 4.0102 1.5296 2.9424 2.3781 4.1945 1.3977 2.0097 2.1345 1.9384 2.1825 1.7197 2.5128 1.6996 2.1933 1.7850 2.2501 2.5318 2.5426 1.7354 1.7307 1.4052 2.0645 3.0270 2.1354 1.8974 1.4043 1.5709 1.5654 1.4853 1.4044 1.3738 1.3577 1.2758 1.4515 1.4884 1.6650 1.3951 1.6016 1.4739 1.4151 1.7036 1.6353 1.2108 1.0961 1.0868 1.0778 1.0732 1.0792 1.0712 1.0866 1.0618 7.0584 7.1280 1.0646 1.0784 1.0676 1.0373 1.0649 1.0777 1.0780 1.0648 1.0659 1.1019 1.0978 1.0976 1.0983 1.0988 1.1003 1.0996 1.0900 1.0635 0.0016 0.0060 0.0116 0.0482 0.0526 0.0460 0.0616 0.0541 0.0819 0.0944 0.2312 0.1815 0.2103 0.2997 0.4191 0.4754 0.3963 0.5181 0.4221 0.8792 0.3591 0.7407 0.7058 1.3226 0.4859 0.7626 0.8311 0.8164 0.9755 0.8222 1.2114 0.8789 1.1500 0.9778 1.2472 1.5055 1.5587 1.1087 1.1208 0.9577 1.4242 2.1433 1.5556 1.3995 1.0661 1.2714 1.3125 1.2611 1.2391 1.2358 1.2941 1.2326 1.4304 1.4725 1.6539 1.4160 1.6345 1.5199 1.5018 1.8267 1.8068 1.3895 1.3460 1.3666 1.3614 1.3654 1.3801 1.3791 1.4142 1.3933 10.5160 11.1984 5.4662 5.5836 5.5458 5.4272 5.5985 5.6787 5.7245 5.6663 5.7081 6.0237 6.0275 6.0471 6.0952 6.1469 6.1561 6.1973 6.2208 7.6853 1.2900 0.4353 0.0217 1.2374 0.0969 0.3565 0.3392 0.3159 1.0608 1.0677 2.3513 0.8588 1.9591 2.6781 5.4462 4.0313 8.1856 13.5179 10.7625 10.7577 81.1770 28.7663 17.5662 20.4896 4.0768 2.6163 4.0950 6.6467 6.3497 12.2019 0.9072 9.3407 45.1690 2.2254 42.1745 19.1278 43.2079 3.6518 10.9244 13.3528 1.8781 23.2003 4.2683 158.0115 13.7139 1.1735 1.9962 5.7581 0.5470 0.9417 2.9934 2.1300 6.6025 21.6141 19.8408 0.5854 8.8650 8.3824 4.2233 3.0245 5.1804 23.6826 28.9738 14.3809 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