Gaussian 09 GINC-KIMIK2068 CBGUSER 000138706 EM64L-G09RevD.01 12-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 140.0951 0 1 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31258.inp" -scrdir="/scratch/" chk=000138706.chk nprocshared=4 mem=3GB #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 000138706 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 30 7 31 4 5 12 13 6 14 15 7 16 17 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 1.4342 0.9724 1.429 0.9716 1.5327 1.536 1.0942 1.0937 1.5424 1.0985 1.0988 1.5432 1.0974 1.0983 1.53 1.5292 1.5322 1.5293 1.0963 1.0942 1.0957 1.0965 1.096 1.0941 1.096 1.0961 1.0948 1.0949 1.0949 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 8 2 2 2 5 5 10 6 6 6 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 31 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 4 8 9 8 9 9 5 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.2343 108.6838 110.9002 109.2693 109.5979 109.9218 109.3132 107.7802 115.4947 109.3286 109.2309 108.7995 108.5772 104.8785 114.4695 109.2805 107.6634 109.6147 108.5247 107.0103 107.3152 107.6085 106.5196 112.5199 112.2647 110.2753 109.4313 107.8722 107.4144 109.8627 112.4674 109.6602 110.9447 112.1188 110.6786 107.9819 106.3255 108.5717 110.9548 110.7876 112.2243 106.2816 107.7982 108.5595 110.7678 110.8916 111.656 106.2693 108.5235 108.5442 111.4848 111.918 110.6503 108.5945 108.2321 105.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 8 9 5 10 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -179.108 -57.7857 60.4663 72.699 -167.8086 -49.669 177.1007 -59.833 54.4062 -61.5751 61.4912 175.7304 56.3198 179.3861 -66.3747 176.7279 -59.9101 55.9806 55.7883 179.1503 -64.959 -62.323 61.0391 176.9297 -178.7407 63.0764 -62.0309 57.9137 -60.2693 174.6235 -55.6997 -173.8827 61.0101 -58.6661 -176.925 60.6291 178.1516 59.8927 -62.5531 61.6035 -56.6554 -179.1012 55.0576 175.8804 -62.7287 173.0677 -66.1094 55.2814 -60.7451 60.0777 -178.5314 -54.7049 63.1021 -175.3723 -171.8907 -54.0837 67.442 61.7788 179.5858 -58.8886 -59.9295 57.8099 178.9963 59.2891 177.0285 -61.785 -176.6171 -58.8776 62.3088 177.428 55.5744 -62.0642 56.9634 -64.8902 177.4712 -65.5967 172.5498 54.9112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5329 LenP2D= 18007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.60D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00256 0.00284 0.00318 0.00325 0.00357 0.00384 0.00412 0.00490 0.01241 0.03177 0.03380 0.03633 0.04135 0.04286 0.04738 0.04824 0.04853 0.05365 0.05483 0.05486 0.05555 0.05557 0.05628 0.05636 0.05683 0.06037 0.06591 0.06902 0.07022 0.08130 0.08766 0.08907 0.11944 0.12576 0.12704 0.14942 0.15264 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16034 0.16037 0.16083 0.16142 0.16289 0.16369 0.16469 0.17133 0.17358 0.21960 0.22564 0.22943 0.27255 0.28502 0.28937 0.29166 0.29255 0.29458 0.29593 0.30679 0.33803 0.33830 0.33908 0.33952 0.34056 0.34083 0.34106 0.34122 0.34129 0.34153 0.34183 0.34255 0.34287 0.34308 0.34362 0.34370 0.34480 0.35893 0.39499 0.41320 0.52291 0.52988 RFO step: Lambda=-6.17292755D-08. 1 2 3 0.00199235 0.00000237 0.00000000 0.00000204 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.82240 1.87525 2.81946 1.87397 2.92031 2.92304 2.09771 2.09226 2.92433 2.09361 2.09409 2.94097 2.09614 2.09435 2.92015 2.92008 2.90704 2.92219 2.09290 2.08825 2.08671 2.09289 2.08697 2.08813 2.08589 2.08587 2.08775 2.08972 2.09080 2.08652 1.89115 1.89163 1.94233 1.90666 1.91534 1.90898 1.91803 1.87107 2.02414 1.91213 1.91167 1.87721 1.87492 1.85623 2.02205 1.90225 1.89580 1.89441 1.87807 1.86517 1.78909 1.90073 1.89990 1.96133 1.96290 1.94212 1.91863 1.80965 1.90590 1.92452 1.96232 1.93670 1.93148 1.95074 1.92227 1.87297 1.88940 1.89512 1.93099 1.92247 1.95122 1.88813 1.87342 1.89572 1.92161 1.92328 1.93385 1.88642 1.89887 1.89890 1.94109 1.94998 1.91515 1.88005 1.89250 1.88311 -3.13079 -1.05004 1.07023 1.12812 -3.09779 -1.03233 -3.13521 -1.00683 1.02299 -1.02555 1.10283 3.13264 1.02112 -3.13368 -1.10387 3.08746 -1.05392 0.97220 0.97916 3.12096 -1.13610 -1.07044 1.07136 3.09748 -3.13369 1.11172 -1.09616 1.00269 -1.03509 3.04022 -0.98928 -3.02706 1.04825 -1.07354 -3.05820 1.05366 3.06372 1.07905 -1.09227 1.05120 -0.93346 -3.10479 1.07515 -3.12158 -1.01336 3.04497 -1.15176 0.95647 -1.01919 1.06727 -3.10770 -1.07775 1.00899 3.11843 -3.04794 -0.96120 1.14824 1.01708 3.10382 -1.06993 -1.02939 1.04984 -3.13080 1.02379 3.10302 -1.07762 -3.07342 -0.99419 1.10835 -3.10548 1.07622 -1.01160 1.04329 -1.05820 3.13717 -1.12130 3.06040 0.97258 0.00000 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00028 0.00012 -0.00031 0.00010 0.00003 -0.00001 0.00009 0.00003 0.00018 -0.00001 0.00000 0.00018 0.00001 0.00002 0.00015 0.00013 0.00013 0.00017 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00003 0.00006 0.00005 0.00001 0.00007 -0.00008 0.00001 -0.00007 0.00011 -0.00003 -0.00007 -0.00007 -0.00008 0.00014 -0.00007 0.00014 0.00003 -0.00008 -0.00007 0.00005 -0.00015 0.00011 0.00012 0.00004 0.00004 -0.00014 0.00006 -0.00003 0.00017 0.00002 -0.00017 -0.00003 -0.00007 -0.00021 0.00004 0.00002 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1.85636 2.02203 1.90236 1.89590 1.89426 1.87801 1.86520 1.78900 1.90075 1.89995 1.96143 1.96294 1.94200 1.91881 1.80958 1.90600 1.92460 1.96212 1.93664 1.93145 1.95049 1.92223 1.87298 1.88963 1.89521 1.93093 1.92248 1.95088 1.88834 1.87349 1.89584 1.92169 1.92288 1.93387 1.88665 1.89889 1.89896 1.94085 1.94974 1.91524 1.88012 1.89266 1.88329 -3.13078 -1.04996 1.07021 1.12606 -3.09971 -1.03432 -3.13526 -1.00685 1.02311 -1.02554 1.10287 3.13283 1.02098 -3.13379 -1.10384 3.08600 -1.05550 0.97076 0.97767 3.11935 -1.13757 -1.07174 1.06994 3.09621 -3.13216 1.11323 -1.09461 1.00410 -1.03370 3.04165 -0.98790 -3.02569 1.04966 -1.07588 -3.06060 1.05143 3.06136 1.07664 -1.09451 1.04892 -0.93580 -3.10695 1.07610 -3.12079 -1.01265 3.04589 -1.15101 0.95713 -1.01824 1.06805 -3.10699 -1.07805 1.00893 3.11829 -3.04819 -0.96121 1.14816 1.01676 3.10374 -1.07008 -1.03235 1.04695 -3.13386 1.02103 3.10034 -1.08048 -3.07644 -0.99713 1.10525 -3.10687 1.07507 -1.01288 1.04173 -1.05951 3.13572 -1.12275 3.05919 0.97124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.009669 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.201448e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 30 7 31 4 5 12 13 6 14 15 7 16 17 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 1.4935 0.9923 1.492 0.9917 1.5454 1.5468 1.1101 1.1072 1.5475 1.1079 1.1081 1.5563 1.1092 1.1083 1.5453 1.5452 1.5383 1.5464 1.1075 1.1051 1.1042 1.1075 1.1044 1.105 1.1038 1.1038 1.1048 1.1058 1.1064 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 1 1 1 4 4 8 2 2 2 5 5 10 6 6 6 18 18 19 6 6 6 21 21 22 7 7 7 24 24 25 7 7 7 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 31 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 4 8 9 8 9 9 5 10 11 10 11 11 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.355 108.3825 111.2874 109.2437 109.7407 109.3765 109.8951 107.2044 115.9745 109.557 109.5308 107.556 107.4252 106.3541 115.8549 108.9907 108.6214 108.5415 107.6057 106.8663 102.507 108.9036 108.8564 112.3761 112.4659 111.275 109.9296 103.6853 109.1998 110.2671 112.4325 110.9649 110.6656 111.7694 110.1379 107.3131 108.2545 108.5824 110.6376 110.1493 111.7965 108.1817 107.3388 108.617 110.1003 110.1956 110.8013 108.0841 108.797 108.7989 111.2164 111.7256 109.7299 107.7191 108.4324 107.8945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 31 31 31 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 1 1 1 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 8 9 5 10 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -179.3808 -60.1629 61.3195 64.6364 -177.4903 -59.1482 -179.6342 -57.6869 58.6127 -58.7598 63.1875 179.4871 58.5061 -179.5466 -63.247 176.8985 -60.3854 55.7027 56.102 178.8181 -65.0938 -61.3315 61.3846 177.4727 -179.5472 63.6967 -62.8055 57.45 -59.3061 174.1917 -56.6814 -173.4376 60.0603 -61.5093 -175.2222 60.3702 175.538 61.8252 -62.5824 60.2293 -53.4836 -177.8912 61.6013 -178.8534 -58.0613 174.464 -65.9908 54.8014 -58.3953 61.1499 -178.0579 -61.7503 57.8111 178.6729 -174.634 -55.0725 65.7892 58.2743 177.8357 -61.3025 -58.9797 60.1516 -179.3816 58.6589 177.7902 -61.743 -176.0941 -56.9628 63.504 -177.9308 61.6629 -57.9603 59.776 -60.6303 179.7465 -64.2455 175.3482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.637545 0.000000 3.806313 2.976423 0.000000 2.398526 4.358815 1.532689 0.000000 4.920561 2.427052 1.536039 2.527504 0.000000 1.434246 5.425004 2.600628 1.542414 3.939605 0.000000 6.318547 1.428979 2.589298 3.930395 1.543175 5.186823 0.000000 2.392801 5.419324 3.148688 2.554900 4.561065 1.529970 5.581911 0.000000 2.375487 5.941557 3.133243 2.550487 4.508615 1.529239 5.566461 2.510166 0.000000 7.425852 2.394475 3.917254 5.039293 2.517095 6.443088 1.532203 6.918750 6.904163 0.000000 6.785525 2.385141 3.106872 4.529240 2.554215 5.552375 1.529325 6.027895 5.510506 2.502639 0.000000 4.145223 2.632496 1.094205 2.157155 2.168429 2.859700 2.810506 2.830820 3.529148 4.205547 3.421287 0.000000 4.114331 3.372582 1.093729 2.161002 2.160306 2.824915 2.850895 3.483391 2.776676 4.257940 2.785248 1.767606 0.000000 2.615568 4.468600 2.161115 1.098515 2.759175 2.162827 4.188863 2.789883 3.484890 5.113263 5.093483 2.493010 3.064967 0.000000 2.594539 4.922360 2.160058 1.098780 2.714523 2.160141 4.190453 3.485995 2.787299 5.114468 4.685241 3.060828 2.528911 1.741813 0.000000 5.003567 3.371493 2.162641 2.759507 1.097443 4.195820 2.173199 5.119645 4.596710 2.750677 2.819443 3.069357 2.492231 3.105102 2.488524 0.000000 4.973482 2.677813 2.142269 2.702955 1.098257 4.175942 2.159742 4.667910 5.055291 2.707847 3.486830 2.503826 3.048790 2.474433 2.968458 1.765146 0.000000 2.619790 6.445022 4.177379 3.505412 5.625414 2.177586 6.630578 1.096312 2.771612 7.994245 6.974284 3.872466 4.368816 3.757632 4.311734 6.130870 5.755895 0.000000 3.362309 4.779795 2.904604 2.881377 4.349570 2.190589 5.104217 1.094174 2.782949 6.529012 5.432942 2.324812 3.111723 3.243553 3.884790 5.043891 4.583267 1.771937 0.000000 2.676120 5.430874 3.453540 2.775882 4.650889 2.173808 5.707363 1.095738 3.469266 6.918617 6.404996 3.023626 4.066056 2.561908 3.751366 5.288143 4.498650 1.754389 1.778076 0.000000 2.595643 6.910036 4.169596 3.501283 5.583849 2.177202 6.622018 2.780022 1.096489 7.984370 6.524909 4.430956 3.817735 4.312291 3.747274 5.687759 6.084564 2.590748 3.154956 3.777234 0.000000 2.660125 6.285747 3.416513 2.763071 4.548473 2.174732 5.665442 3.470633 1.095999 6.878048 5.527887 4.085067 2.971226 3.746970 2.550884 4.371188 5.157753 3.776523 3.794112 4.318332 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0.28521 -0.25801 -0.31337 -0.71958 0.14862 -0.11599 0.15744 0.41787 0.13529 -0.20621 -0.61774 -0.02476 -0.08896 0.13638 0.07137 0.24390 -0.46365 -0.23361 -0.20039 0.18893 0.15541 0.29070 -0.01848 -0.02115 -0.00661 0.03003 0.00094 0.03382 -0.03742 -0.00852 -0.03653 0.02476 -0.01785 -0.00790 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85950 0.94034 0.91557 0.96774 1.20908 1.29034 0.18591 0.44408 0.49736 1.13227 0.85951 0.94041 0.91202 1.23219 1.22132 1.01655 0.43534 0.42230 0.27416 1.17423 0.81419 0.72136 0.62129 0.86727 0.90319 0.91303 0.07442 0.18456 0.17937 1.17427 0.81412 0.72426 0.63339 0.85399 0.89995 0.92189 0.02491 0.17401 0.21463 1.17428 0.81413 0.72507 0.61969 0.86054 0.90219 0.91162 0.03112 0.16672 0.21082 1.17446 0.81398 0.74891 0.42715 0.80970 0.83467 0.86821 0.04052 0.01372 -0.01722 1.17445 0.81400 0.74683 0.43575 0.90717 0.89600 0.71311 0.04521 0.00361 -0.05808 1.17422 0.81425 0.72824 0.68160 0.91667 0.93310 0.87931 0.22872 0.25642 0.13588 1.17423 0.81425 0.72848 0.68011 0.91637 0.88860 0.92307 0.23011 0.15745 0.23538 1.17421 0.81423 0.72783 0.68618 0.89155 0.91560 0.92125 0.18054 0.21647 0.20984 1.17422 0.81426 0.72735 0.68913 0.92727 0.87934 0.92403 0.22972 0.15056 0.25850 0.52164 0.27233 0.52274 0.24758 0.51585 0.25979 0.51568 0.26532 0.51741 0.28376 0.51612 0.26655 0.51512 0.28475 0.51559 0.26859 0.51262 0.24592 0.51519 0.28473 0.51276 0.24735 0.51579 0.27141 0.51302 0.25493 0.51269 0.25806 0.51358 0.27917 0.51414 0.26992 0.51722 0.27308 0.51243 0.24987 0.49970 0.17234 0.49990 0.17191 1.1464 2.4655 -0.1600 2.7237 -71.3688 -72.1822 -72.6300 3.4084 8.9696 0.8666 0.6916 -0.1219 -0.5697 3.4084 8.9696 0.8666 56.7100 -10.1332 -2.2071 -9.8913 21.1271 -4.2989 3.4257 2.3645 5.2808 -10.0097 -2805.9169 -421.8185 -372.3285 32.7917 62.7116 -6.4433 0.3766 -18.2668 7.8837 -607.0352 -621.1491 -134.2050 -6.4663 -8.8878 -12.5434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.733669 0.000000 3.820789 3.089773 0.000000 2.372016 4.471647 1.545360 0.000000 4.911906 2.496209 1.546806 2.552719 0.000000 1.493548 5.538850 2.622521 1.547491 3.972040 0.000000 6.348186 1.491995 2.629497 3.978304 1.556292 5.247233 0.000000 2.472650 5.511101 3.181687 2.569683 4.579610 1.545276 5.636283 0.000000 2.471896 6.096527 3.174743 2.571002 4.581202 1.545242 5.667846 2.551171 0.000000 7.426492 2.382973 3.957499 5.083711 2.539122 6.497570 1.538337 6.947491 7.018667 0.000000 6.863838 2.476841 3.157678 4.589721 2.578748 5.643976 1.546356 6.134788 5.642227 2.541646 0.000000 4.172120 2.735637 1.110061 2.179713 2.182701 2.867793 2.854795 2.840722 3.545987 4.240903 3.479555 0.000000 4.173345 3.502503 1.107176 2.183985 2.187242 2.872535 2.901398 3.558471 2.839191 4.322381 2.842775 1.784691 0.000000 2.539095 4.566207 2.182149 1.107888 2.774515 2.157877 4.229048 2.777994 3.502516 5.134122 5.149436 2.531620 3.097839 0.000000 2.530325 5.065036 2.182003 1.108147 2.781644 2.156334 4.265628 3.500076 2.783878 5.206613 4.750511 3.095844 2.537722 1.773916 0.000000 4.997271 3.443739 2.177076 2.788515 1.109228 4.246770 2.179522 5.160676 4.694111 2.778162 2.830221 3.094081 2.521337 3.117693 2.557291 0.000000 4.948297 2.715192 2.171563 2.744490 1.108281 4.209448 2.166499 4.670775 5.128404 2.694777 3.512123 2.534085 3.091682 2.502237 3.065073 1.781020 0.000000 2.744819 6.539601 4.213073 3.528486 5.654436 2.196004 6.692126 1.107517 2.795962 8.034222 7.087327 3.880783 4.440653 3.762069 4.328913 6.185461 5.772359 0.000000 3.449343 4.856065 2.930848 2.894627 4.359077 2.208086 5.151170 1.105057 2.833681 6.551604 5.540156 2.311833 3.187211 3.234495 3.902566 5.081131 4.573881 1.782182 0.000000 2.706713 5.498442 3.478538 2.781226 4.642070 2.186816 5.736575 1.104242 3.508991 6.905163 6.488384 3.046614 4.131955 2.532427 3.758117 5.293284 4.468745 1.792235 1.793938 0.000000 2.744695 7.045031 4.207119 3.529303 5.655340 2.195613 6.718405 2.794556 1.107510 8.096140 6.659398 4.428498 3.880053 4.331195 3.766384 5.796901 6.152734 2.581907 3.171651 3.799640 0.000000 2.704000 6.469965 3.470888 2.785240 4.648087 2.187032 5.793037 3.509153 1.104376 7.030399 5.679505 4.121005 3.041727 3.765572 2.542023 4.495743 5.257700 3.799980 3.851172 4.348627 1.791514 0.000000 3.448893 5.539222 2.921908 2.894982 4.359389 2.208344 5.185935 2.835268 1.104989 6.628991 4.960750 3.171068 2.310209 3.901060 3.242171 4.581508 5.059666 3.175580 2.670605 3.851415 1.782416 1.794381 0.000000 7.400566 2.604438 4.204405 5.142837 2.769001 6.591708 2.179903 6.942719 7.335556 1.103808 3.500268 4.382797 4.808971 4.953431 5.336759 3.126804 2.458783 8.048274 6.629639 6.725331 8.393219 7.405406 7.057025 0.000000 8.407820 2.616008 4.791845 6.044276 3.503042 7.391080 2.181110 7.738781 7.831223 1.103795 2.764297 4.940227 5.041972 6.132063 6.219722 3.794163 3.709325 8.808457 7.226952 7.722380 8.890184 7.883380 7.328973 1.786941 0.000000 7.524467 3.373031 4.283838 5.246460 2.805382 6.711878 2.189554 7.382193 7.140577 1.104789 2.826858 4.808851 4.545653 5.360774 5.132637 2.587110 3.055728 8.456559 7.090390 7.392381 8.243596 6.979716 6.824782 1.795778 1.795790 0.000000 6.933867 3.448352 3.513769 4.739209 2.844788 5.837829 2.202670 6.575937 5.707660 2.841501 1.105831 4.113855 3.080040 5.373180 4.639821 2.647504 3.832560 7.507386 6.111392 6.979495 6.749568 5.529744 5.115733 3.859129 3.171019 2.679738 0.000000 6.432521 2.766330 2.850746 4.305343 2.859518 5.100160 2.209515 5.505821 4.923521 3.513504 1.106402 3.055890 2.265986 5.010794 4.579779 3.230790 3.863847 6.372324 4.824740 6.001441 5.869178 5.070092 4.112622 4.358288 3.768829 3.857582 1.786542 0.000000 7.923088 2.705305 4.164905 5.640995 3.529125 6.664906 2.182459 7.033038 6.642468 2.749655 1.104139 4.317164 3.865165 6.146640 5.845906 3.825547 4.332314 7.971084 6.342696 7.362979 7.623509 6.720345 5.884337 3.751110 2.511109 3.137108 1.792793 1.787169 0.000000 0.992340 7.499890 4.603164 3.255727 5.808207 2.036876 7.192882 2.641008 2.649262 8.337256 7.627299 4.842197 4.847432 3.456443 3.454204 5.926559 5.877415 2.489378 3.664731 2.978907 2.498857 2.988866 3.671602 8.329833 9.291731 8.462541 7.719596 7.098157 8.670684 0.000000 6.319114 0.991662 2.755810 4.176394 2.701823 5.015682 2.035344 4.843992 5.488736 3.260860 2.638159 2.158473 3.059534 4.389544 4.897360 3.712110 3.060285 5.813445 4.071434 4.939786 6.366005 5.983052 4.852083 3.531732 3.520326 4.156431 3.664623 2.506774 2.967082 6.999639 0.000000 2.1973466 0.3994039 0.3981131 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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5671 NPrTT= 27786 LenC2= 5320 LenP2D= 17896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 149 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.338987913900 -504.446855099697 -0.107867185797 -504.711699883885 -0.264844784189 -504.720229211161 -0.008529327275 -504.723551053870 -0.003321842709 -504.723573066186 -0.000022012317 -504.723576171568 -0.000003105382 -504.723794140698 -0.000217969130 -504.723794363836 -0.000000223138 -504.723794381509 -0.000000017673 -504.723794432343 -0.000000050835 -504.723794433019 -0.000000000676 -504.723794433076 -0.000000000056 -504.723794433063 0.000000000012 -504.723794433 14 5.027598353770e+02 -2.530029086624e+03 8.459056874002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51021439e-01 9.70010929e-01 -6.29313088e-02 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 8 8 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 0.002813135 -0.032556190 -0.019080694 -0.016515451 -0.017031921 0.027617701 0.001031366 -0.002373449 -0.005823681 0.004967069 -0.001824511 -0.000777161 0.003772005 0.001382454 0.001077925 -0.009593337 0.015049292 0.007717438 -0.000267730 0.001835813 -0.024632286 -0.004720509 -0.001708515 0.006517681 -0.005538960 0.007522612 -0.003414813 -0.002497677 -0.003256166 0.007092267 -0.002381496 0.005533186 -0.006071227 -0.000827660 0.000290696 0.009076594 0.000783320 0.008277542 -0.002056215 0.001458526 -0.005541897 0.004301298 0.001761489 0.001566364 -0.006705283 0.000013928 0.000068525 -0.007022581 -0.002319044 -0.006341076 0.001698189 0.006279717 0.005104899 0.000763006 -0.003751642 0.003993602 0.004075276 -0.002257966 -0.005930635 0.001541803 0.006272322 0.002551491 0.003998541 -0.002311593 -0.001493282 -0.005705382 -0.003854323 0.005762642 0.001915138 0.002326415 -0.005808269 0.001326589 -0.004213989 0.004215873 0.001602674 0.001360780 0.000662603 -0.005703650 0.001060060 0.002315185 -0.006480195 0.007902841 0.004020559 0.001126648 -0.006177716 -0.000566345 0.001062043 0.015449148 0.004399598 0.002948673 0.009976972 0.009879318 0.008013685 0.032556190 0.007769719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.733435425458 -504.733455010391 -0.000019584933 -504.733454971565 0.000000038826 -504.733455111806 -0.000000140242 -504.733455119206 -0.000000007399 -504.733455119692 -0.000000000486 -504.733455119705 -0.000000000014 -504.733455119725 -0.000000000020 -504.733455120 8 5.020837753327e+02 -2.511112828424e+03 8.369379329980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942787. IVT= 87912 IEndB= 87912 NGot= 402653184 MDV= 338431798 LenX= 338431798 LenY= 338408857 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= 11325 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 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 -18.749923 -18.746377 -9.958398 -9.953986 -9.896591 -9.889912 -9.888614 -9.887755 -9.887570 -9.884158 -9.875931 -0.917038 -0.913619 -0.734618 -0.711645 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0.22692 0.24369 0.18808 -0.30718 -0.14525 0.68922 0.06152 -0.29877 -0.05329 0.37177 0.36569 -0.36002 -0.49264 0.08383 0.04207 0.13372 -0.03573 -0.23733 -0.48971 -0.41108 -0.22854 0.14965 0.10316 0.20580 -0.00624 -0.01959 -0.00417 0.03062 0.00098 0.02353 -0.02053 -0.04175 -0.03268 0.02493 -0.02005 -0.01816 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13239 0.85941 0.94610 0.93121 0.96562 1.18220 1.27754 0.20701 0.45271 0.50487 1.13239 0.85942 0.94649 0.92847 1.19045 1.24529 0.99006 0.41856 0.45996 0.29011 1.17428 0.81420 0.72029 0.63295 0.86134 0.89576 0.90304 0.07745 0.18127 0.16759 1.17430 0.81413 0.72402 0.63905 0.84800 0.89570 0.91611 0.02295 0.17218 0.21489 1.17431 0.81415 0.72378 0.63214 0.85352 0.89641 0.90655 0.02955 0.16286 0.20697 1.17456 0.81396 0.74697 0.46210 0.80188 0.81509 0.85623 0.05679 0.00249 -0.00652 1.17456 0.81396 0.74554 0.47374 0.89865 0.88857 0.68680 0.04152 0.00972 -0.03557 1.17426 0.81429 0.72646 0.69143 0.91241 0.92855 0.86886 0.22790 0.25247 0.13409 1.17426 0.81429 0.72650 0.69129 0.91217 0.87877 0.91876 0.22875 0.15421 0.23247 1.17424 0.81424 0.72733 0.69191 0.88870 0.90781 0.91669 0.18038 0.20881 0.20572 1.17425 0.81429 0.72566 0.69659 0.92339 0.87253 0.91454 0.23354 0.15319 0.23973 0.51584 0.29716 0.51691 0.26275 0.51165 0.26683 0.51163 0.27005 0.51214 0.29660 0.51180 0.27348 0.51030 0.28865 0.51067 0.27617 0.50883 0.25280 0.51030 0.28843 0.50894 0.25458 0.51068 0.27511 0.50949 0.25969 0.50933 0.26337 0.50987 0.29108 0.50944 0.27983 0.51207 0.27701 0.50894 0.25706 0.49095 0.18374 0.49204 0.18706 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 O O 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 -0.459064 -0.461202 -0.428159 -0.421324 -0.400251 0.276454 0.302517 -0.730723 -0.731457 -0.715839 -0.747701 0.187000 0.220344 0.221521 0.218325 0.191260 0.214719 0.201049 0.213159 0.238372 0.201277 0.236479 0.214211 0.230813 0.227301 0.199048 0.210724 0.210923 0.234002 0.325316 0.320906 0.00000 6.06457608e-01 9.23465961e-01 -8.26448034e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5415 2.3472 -0.2101 2.8160 -71.6244 -72.5214 -72.6830 3.3821 9.3719 0.4297 0.6518 -0.2451 -0.4068 3.3821 9.3719 0.4297 66.9423 -10.3546 -1.4187 -8.3585 17.2353 -7.4820 4.6481 1.9831 5.2790 -9.0309 -2863.1135 -437.1143 -383.3997 13.3936 67.8805 -2.3903 1.3487 -14.2374 9.5553 -621.0258 -638.8273 -139.7687 -5.4856 -5.7379 -9.7803 0 -504.7334551 2.964E-9 2.215E-5 0.4846287,-0.1822109,-0.3024179,2.5144895,6.967793,0.3194874 C01 [X(C9H20O2)] 0.6064576 0.923466 -0.0826448 @ -0.000032117 -0.000015967 -0.000010538 -0.000027359 -0.000014477 0.000013807 -0.000008387 -0.000035201 -0.000045857 -0.000084314 -0.000035652 -0.000003454 0.000053924 0.000007076 0.000000913 0.000013213 0.000047123 0.000027111 0.000007546 0.000019866 -0.000004210 0.000054228 -0.000029514 0.000033590 0.000049184 0.000003788 -0.000042751 -0.000046540 -0.000037579 0.000007852 -0.000020330 0.000042217 0.000015774 -0.000006959 0.000014748 0.000005601 0.000000474 -0.000000200 0.000002459 0.000007151 0.000017308 0.000008687 0.000004521 0.000003892 0.000014540 -0.000018816 -0.000004436 0.000004847 -0.000001828 0.000010103 0.000001933 -0.000014299 0.000014269 -0.000006460 -0.000002088 0.000002848 -0.000018717 -0.000006451 0.000016682 -0.000011829 -0.000012918 -0.000010137 0.000004242 -0.000002323 -0.000012857 0.000016510 -0.000006403 -0.000023366 0.000006239 0.000012291 0.000016163 -0.000011630 0.000027674 0.000017944 0.000007633 -0.000005675 0.000000117 -0.000003959 0.000012158 -0.000018976 -0.000007661 -0.000000958 -0.000023324 -0.000007812 0.000014155 -0.000006059 -0.000018071 0.000025727 0.000009391 0.000015240 0.000015519 0.000024207 0.000005971 140.0951 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000138706 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26080.inp" -scrdir="/scratch/" chk=000138706-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 000138706 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000054 0.099553 0.030820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.769526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 667.3576625599 150 344 150 45 45 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 31 31 31 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 0 140.0951 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.733669 0.000000 3.820789 3.089772 0.000000 2.372016 4.471647 1.545359 0.000000 4.911906 2.496208 1.546806 2.552720 0.000000 1.493548 5.538850 2.622521 1.547491 3.972040 0.000000 6.348187 1.491995 2.629498 3.978305 1.556292 5.247234 0.000000 2.472650 5.511101 3.181687 2.569682 4.579610 1.545276 5.636283 0.000000 2.471896 6.096526 3.174743 2.571002 4.581202 1.545242 5.667847 2.551171 0.000000 7.426492 2.382974 3.957499 5.083712 2.539123 6.497571 1.538337 6.947491 7.018667 0.000000 6.863838 2.476841 3.157679 4.589721 2.578748 5.643976 1.546356 6.134788 5.642227 2.541646 0.000000 4.172120 2.735636 1.110061 2.179713 2.182702 2.867793 2.854796 2.840722 3.545987 4.240903 3.479555 0.000000 4.173346 3.502503 1.107176 2.183985 2.187243 2.872535 2.901398 3.558471 2.839191 4.322381 2.842775 1.784692 0.000000 2.539095 4.566206 2.182148 1.107888 2.774514 2.157877 4.229047 2.777993 3.502516 5.134122 5.149435 2.531619 3.097838 0.000000 2.530325 5.065036 2.182003 1.108147 2.781644 2.156334 4.265628 3.500075 2.783878 5.206614 4.750511 3.095844 2.537722 1.773916 0.000000 4.997271 3.443739 2.177076 2.788516 1.109228 4.246770 2.179522 5.160676 4.694111 2.778162 2.830221 3.094081 2.521338 3.117692 2.557292 0.000000 4.948297 2.715192 2.171563 2.744491 1.108281 4.209448 2.166500 4.670775 5.128404 2.694778 3.512123 2.534085 3.091682 2.502237 3.065073 1.781020 0.000000 2.744819 6.539601 4.213073 3.528486 5.654436 2.196005 6.692126 1.107517 2.795961 8.034222 7.087327 3.880782 4.440653 3.762069 4.328913 6.185462 5.772359 0.000000 3.449343 4.856064 2.930848 2.894626 4.359076 2.208086 5.151170 1.105057 2.833681 6.551605 5.540156 2.311832 3.187211 3.234494 3.902565 5.081131 4.573880 1.782182 0.000000 2.706713 5.498441 3.478538 2.781226 4.642070 2.186816 5.736575 1.104241 3.508990 6.905163 6.488384 3.046613 4.131955 2.532427 3.758117 5.293284 4.468744 1.792235 1.793937 0.000000 2.744695 7.045031 4.207120 3.529303 5.655341 2.195613 6.718405 2.794556 1.107510 8.096141 6.659399 4.428498 3.880053 4.331195 3.766384 5.796901 6.152734 2.581908 3.171651 3.799640 0.000000 2.704000 6.469965 3.470888 2.785239 4.648088 2.187032 5.793037 3.509153 1.104376 7.030400 5.679506 4.121005 3.041727 3.765571 2.542023 4.495743 5.257700 3.799980 3.851171 4.348626 1.791513 0.000000 3.448894 5.539222 2.921908 2.894982 4.359389 2.208344 5.185935 2.835268 1.104989 6.628991 4.960750 3.171068 2.310209 3.901059 3.242171 4.581508 5.059666 3.175581 2.670605 3.851415 1.782416 1.794380 0.000000 7.400566 2.604438 4.204405 5.142837 2.769001 6.591708 2.179903 6.942719 7.335556 1.103808 3.500269 4.382797 4.808972 4.953431 5.336759 3.126804 2.458784 8.048274 6.629639 6.725331 8.393219 7.405406 7.057025 0.000000 8.407820 2.616008 4.791845 6.044276 3.503042 7.391080 2.181109 7.738781 7.831223 1.103796 2.764296 4.940228 5.041972 6.132063 6.219722 3.794163 3.709326 8.808457 7.226952 7.722380 8.890184 7.883380 7.328972 1.786941 0.000000 7.524467 3.373031 4.283837 5.246460 2.805382 6.711878 2.189554 7.382192 7.140577 1.104788 2.826858 4.808851 4.545653 5.360773 5.132637 2.587109 3.055728 8.456559 7.090390 7.392381 8.243596 6.979716 6.824782 1.795778 1.795790 0.000000 6.933867 3.448351 3.513769 4.739209 2.844789 5.837829 2.202669 6.575936 5.707659 2.841501 1.105831 4.113856 3.080040 5.373179 4.639821 2.647503 3.832560 7.507386 6.111391 6.979494 6.749568 5.529744 5.115732 3.859130 3.171019 2.679738 0.000000 6.432521 2.766330 2.850746 4.305343 2.859519 5.100160 2.209515 5.505821 4.923521 3.513505 1.106403 3.055891 2.265986 5.010793 4.579779 3.230790 3.863848 6.372324 4.824740 6.001440 5.869178 5.070092 4.112622 4.358289 3.768829 3.857582 1.786542 0.000000 7.923088 2.705305 4.164904 5.640995 3.529125 6.664905 2.182459 7.033037 6.642468 2.749655 1.104139 4.317164 3.865165 6.146639 5.845906 3.825546 4.332314 7.971084 6.342695 7.362978 7.623509 6.720345 5.884337 3.751111 2.511108 3.137108 1.792793 1.787169 0.000000 0.992339 7.499889 4.603164 3.255727 5.808207 2.036876 7.192882 2.641008 2.649262 8.337256 7.627299 4.842197 4.847433 3.456443 3.454204 5.926560 5.877415 2.489378 3.664732 2.978907 2.498858 2.988866 3.671602 8.329833 9.291731 8.462541 7.719596 7.098157 8.670684 0.000000 6.319114 0.991662 2.755811 4.176394 2.701823 5.015682 2.035344 4.843992 5.488736 3.260861 2.638159 2.158473 3.059534 4.389544 4.897360 3.712110 3.060284 5.813444 4.071434 4.939786 6.366006 5.983052 4.852083 3.531733 3.520326 4.156431 3.664623 2.506774 2.967082 6.999639 0.000000 C9H20O2 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 0 140.0951 AuxInfo=1/0/N:8,9,10,11,3,4,5,6,7,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s6;s7;s7;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1973466 0.3994039 0.3981131 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= 5671 NPrTT= 27786 LenC2= 5320 LenP2D= 17896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.63D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 149 149 149 149 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -504.365137327906 -504.459623033108 -0.094485705202 -504.715601360888 -0.255978327779 -504.729098496859 -0.013497135971 -504.733191669462 -0.004093172604 -504.733216455645 -0.000024786183 -504.733220097876 -0.000003642231 -504.733436739344 -0.000216641469 -504.733436926084 -0.000000186740 -504.733436967281 -0.000000041197 -504.733437021815 -0.000000054534 -504.733437022894 -0.000000001079 -504.733437022963 -0.000000000069 -504.733437022978 -0.000000000015 -504.733437023 14 5.020838507200e+02 -2.511112840134e+03 8.369378898308e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943043. IVT= 88168 IEndB= 88168 NGot= 939524096 MDV= 875302454 LenX= 875302454 LenY= 875279513 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= 11325 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65863827. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 9.09D+01 1.98D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 6.24D+00 2.97D-01. 93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 8.65D-03 1.16D-02. 93 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 1.26D-06 8.73D-05. 36 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 3.41D-11 5.40D-07. 3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 1.30D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 411 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.954 1.716 96.098 2.796 1.003 95.799 167.121 1.170 154.681 -0.315 3.511 162.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1210S 2017-07-12T12:06:40.000+02:00 -18.74993 -18.74639 -9.95840 -9.95398 -9.89659 -9.88991 -9.88861 -9.88775 -9.88757 -9.88416 -9.87593 -0.91704 -0.91362 -0.73461 -0.71164 -0.67442 -0.62501 -0.61982 -0.61199 -0.55391 -0.50024 -0.49270 -0.43573 -0.43085 -0.42054 -0.40637 -0.39226 -0.38435 -0.37856 -0.36260 -0.35145 -0.34514 -0.33014 -0.32762 -0.31814 -0.31601 -0.30594 -0.30557 -0.28950 -0.28730 -0.28121 -0.26815 -0.25844 -0.21379 -0.20949 0.04199 0.04627 0.07875 0.09030 0.09404 0.10943 0.11144 0.11692 0.12073 0.12355 0.12727 0.13366 0.14291 0.15435 0.15981 0.16908 0.17311 0.17772 0.18282 0.19025 0.19369 0.19768 0.20967 0.21677 0.22390 0.22623 0.23217 0.24669 0.24964 0.25442 0.26500 0.27885 0.28796 0.29335 0.31439 0.32266 0.32489 0.33741 0.36019 0.36257 0.36946 0.38660 0.39416 0.40756 0.41522 0.42490 0.44257 0.46123 0.47864 0.47948 0.49823 0.52502 0.53129 0.56323 0.57483 0.59700 0.65111 0.69628 0.72081 0.76770 0.82307 0.83372 0.84769 0.86611 0.90619 0.91296 0.92906 0.94141 0.95264 0.97750 1.00364 1.01973 1.03881 1.04087 1.05951 1.06801 1.08361 1.09433 1.11520 1.12252 1.13920 1.14645 1.16422 1.19357 1.21019 1.22716 1.27224 1.28579 1.29252 1.33913 1.36336 1.48947 1.68941 1.72610 22.45407 22.52925 22.60149 22.62364 22.64205 22.64783 22.65151 22.67842 22.69372 41.52851 41.53653 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 O O 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 -0.459013 -0.461240 -0.428058 -0.421041 -0.400474 0.276255 0.302812 -0.730703 -0.731560 -0.715833 -0.747855 0.186977 0.220300 0.221468 0.218272 0.191292 0.214740 0.201048 0.213143 0.238393 0.201291 0.236516 0.214217 0.230811 0.227294 0.199045 0.210753 0.210926 0.234006 0.325322 0.320896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.133691 -0.140344 -0.020781 0.018700 0.005558 0.276255 0.302812 -0.078119 -0.079536 -0.058682 -0.092171 0.00000 6.07959329e-01 9.26012391e-01 2.57160960e-02 1.24954144e+02 1.71571958e+00 9.60975822e+01 2.79595059e+00 1.00283094e+00 9.57992328e+01 -26.2154 -23.1752 -7.9106 -0.0007 0.0002 0.0006 8.8656 46.9772 76.2852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.8378 46.9247 76.1838 87.6651 116.8899 184.0641 214.1009 215.0990 219.2832 241.6177 255.4118 286.2695 293.4322 321.2419 325.6288 328.4120 360.9598 401.1028 434.0782 438.3696 440.6892 496.1022 534.8696 720.8365 741.5028 759.0388 823.2506 863.6197 879.4347 902.9958 921.6482 925.2509 973.3679 976.3503 987.3584 1028.5770 1040.7044 1065.9790 1082.2314 1095.9873 1113.2798 1170.4519 1196.2230 1228.1448 1248.7375 1251.5629 1299.9966 1304.6034 1312.9519 1325.4196 1348.5360 1366.2942 1375.2427 1375.8456 1390.2215 1394.3666 1442.6701 1455.8121 1456.1596 1457.9599 1464.2536 1466.2393 1471.3162 1475.8670 1482.3353 1484.1012 1485.7163 2960.5012 2971.1510 2971.4527 2976.1092 2976.3832 2983.1692 2990.5147 3010.3329 3032.8350 3051.6659 3060.2095 3066.0837 3066.6960 3084.5947 3085.2404 3089.7691 3092.5056 3096.5205 3540.1106 3546.6806 3.1041 3.2718 1.6851 3.5068 2.2660 1.0962 2.6079 1.9704 1.2983 1.1556 1.2156 1.0612 1.0478 2.5491 2.4639 2.4763 2.3887 2.2989 2.7314 2.8172 3.1729 2.4816 3.0745 4.3764 1.1415 3.8944 1.5225 2.8637 2.4902 1.5817 1.4925 1.7514 1.3419 1.8685 1.3318 1.7596 2.0858 2.1802 1.4731 1.3993 1.6665 1.9858 2.3206 2.4276 1.3030 1.9290 1.5631 1.4126 1.1633 1.7178 1.8045 1.5879 1.3132 1.2367 1.2274 1.2179 1.0735 1.0509 1.0689 1.0622 1.0575 1.0515 1.0736 1.0767 1.0746 1.0711 1.0582 1.0592 1.0383 1.0546 1.0390 1.0379 1.0587 1.0360 1.0958 1.1023 1.1029 1.0987 1.0975 1.0978 1.0997 1.1001 1.0995 1.0997 1.0997 1.0657 1.0655 0.0010 0.0042 0.0058 0.0159 0.0182 0.0219 0.0704 0.0537 0.0368 0.0397 0.0467 0.0512 0.0532 0.1550 0.1539 0.1574 0.1834 0.2179 0.3032 0.3190 0.3631 0.3598 0.5182 1.3398 0.3698 1.3219 0.6079 1.2584 1.1347 0.7599 0.7470 0.8834 0.7490 1.0494 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