Gaussian 09 GINC-KIMIK2064 CBGUSER 000189494 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31280.inp" -scrdir="/scratch/" chk=000189494.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189494 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 11 12 13 26 11 12 13 6 7 11 14 8 12 15 9 16 17 10 18 19 10 20 21 22 23 24 25 1.2023 1.2056 1.4163 0.9871 1.4379 1.4343 1.4852 1.5536 1.5384 1.5374 1.1134 1.5296 1.5322 1.1238 1.5298 1.1111 1.1086 1.5302 1.1093 1.1121 1.5319 1.1072 1.1069 1.1068 1.1081 1.1098 1.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 1 1 4 2 2 4 3 3 3 4 4 24 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 12 13 13 7 11 14 11 14 14 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 4 5 5 4 6 6 4 24 25 24 25 25 111.1148 112.1543 123.7381 123.6634 115.636 104.232 109.9005 107.1004 109.4025 110.3776 116.9848 104.5761 108.0987 113.0013 107.434 106.1787 112.3804 110.2581 109.0898 108.9326 110.4156 105.5417 113.8169 108.7393 109.0664 109.2655 109.7696 105.8747 110.0383 109.7334 110.4675 110.2611 110.3196 105.9482 110.4671 109.7852 110.1792 110.3408 110.1703 105.7995 123.4281 129.3191 107.2522 123.1288 129.8251 106.9915 109.7563 110.475 104.1123 109.4131 109.911 113.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 7 7 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 24 25 1 5 1 5 2 6 2 6 3 24 25 3 24 25 8 12 15 8 12 15 8 12 15 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 10 18 19 10 18 19 10 18 19 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 23 -67.6849 53.0513 174.7072 175.2776 -4.4774 -12.1348 168.1102 172.6909 -9.7571 0.0968 177.6488 -102.9792 135.6446 10.9519 68.767 -52.6092 -177.302 -30.1907 95.6462 -151.5316 -147.4616 -21.6247 91.1975 94.2532 -139.9099 -27.0877 40.7605 -80.9749 163.56 156.415 34.6796 -80.7854 -83.9414 154.3231 38.8581 -163.2968 16.439 73.6767 -106.5876 -45.3389 134.3968 35.9002 -86.1454 158.8391 -85.6305 152.3239 37.3084 157.5884 35.5428 -79.4726 -163.0945 19.575 -34.7987 147.8708 82.7217 -94.6088 -57.6101 -179.1063 64.4406 64.8773 -56.6189 -173.0721 -179.6601 58.8437 -57.6095 -52.2885 -174.1969 69.6684 69.4659 -52.4425 -168.5772 -174.842 63.2496 -52.8851 63.5709 -174.8487 -58.3913 -175.2483 -53.6679 62.7895 -58.5675 63.0129 179.4703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5208 LenP2D= 18269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.90D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00385 0.00488 0.00638 0.00793 0.00991 0.01170 0.01510 0.02185 0.02386 0.03028 0.03594 0.03848 0.04170 0.04269 0.04497 0.04696 0.04850 0.05260 0.05383 0.05667 0.05913 0.06499 0.06589 0.07302 0.07809 0.07872 0.07927 0.08014 0.08211 0.08445 0.10012 0.12006 0.12108 0.12257 0.14168 0.14720 0.17128 0.17563 0.19214 0.21465 0.23125 0.24248 0.24899 0.25055 0.25719 0.27488 0.27814 0.28042 0.28410 0.28664 0.29285 0.29602 0.31289 0.32231 0.32293 0.32417 0.32490 0.32547 0.32683 0.32742 0.32818 0.32905 0.32943 0.33049 0.33931 0.36098 0.38856 0.43466 0.50099 0.76167 1.02146 RFO step: Lambda=-1.03099143D-07. 1 2 0.00056265 0.00000022 0.00000020 0.00000013 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 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 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 2.36502 2.38060 2.73593 1.87976 2.69417 2.66708 2.79456 2.95113 2.95673 2.90194 2.08431 2.91924 2.90073 2.09980 2.91562 2.09567 2.08735 2.91957 2.09322 2.09031 2.91968 2.09069 2.09676 2.09011 2.09531 2.09286 2.07827 1.88108 1.96698 2.19055 2.12091 1.97789 1.81351 1.95795 1.87629 1.90803 1.92646 2.04940 1.79830 1.88319 2.01081 1.88279 1.82344 1.95615 1.90968 1.89250 1.89021 1.94930 1.86351 1.98008 1.89081 1.89145 1.89696 1.93191 1.86904 1.92187 1.90708 1.92445 1.92851 1.91458 1.86667 1.93226 1.90603 1.92175 1.93162 1.90695 1.86409 2.17072 2.24700 1.86362 2.15516 2.25165 1.87584 1.94890 1.94689 1.87325 1.88707 1.87175 1.93500 -1.17770 0.93606 3.05887 3.09326 -0.10868 -0.15219 2.92906 2.99870 -0.17503 -0.04373 3.06572 -2.00457 2.13044 0.04295 1.02459 -1.12358 3.07211 -0.62221 1.60804 -2.75275 -2.65325 -0.42301 1.49939 1.54894 -2.50401 -0.58161 0.79346 -1.30356 2.95326 2.78716 0.69014 -1.33622 -1.40454 2.78162 0.75526 -2.86852 0.33694 1.31358 -1.76415 -0.76615 2.43931 0.67812 -1.42983 2.83113 -1.44553 2.72971 0.70749 2.80887 0.70092 -1.32130 -2.80233 0.37375 -0.54807 2.62802 1.51422 -1.59288 -1.03796 3.12403 1.07716 1.07037 -1.05083 -3.09771 3.11758 0.99639 -1.05049 -0.89513 -3.02617 1.21545 1.20935 -0.92170 -2.96326 -3.02580 1.12634 -0.91522 1.08576 -3.08143 -1.03357 -3.08904 -0.97305 1.07481 -1.03524 1.08075 3.12862 0.00000 0.00006 -0.00009 -0.00001 -0.00004 -0.00002 0.00004 -0.00005 -0.00006 0.00000 0.00003 0.00000 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0.00020 0.00028 0.00033 0.00031 0.00040 0.00002 0.00008 0.00006 0.00001 0.00008 0.00006 0.00001 0.00007 0.00005 -0.00004 -0.00005 -0.00004 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00004 -0.00008 0.00003 -0.00009 0.00004 -0.00008 0.00001 0.00000 0.00002 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00013 -0.00028 0.00000 -0.00009 -0.00013 0.00013 -0.00012 -0.00016 0.00001 0.00010 0.00006 0.00000 0.00005 -0.00002 -0.00002 -0.00001 -0.00007 -0.00002 0.00001 -0.00006 0.00001 -0.00007 -0.00001 -0.00003 0.00011 0.00004 -0.00003 -0.00005 -0.00015 0.00026 0.00020 -0.00008 -0.00008 0.00006 0.00004 -0.00017 0.00013 0.00011 0.00002 -0.00027 -0.00001 0.00002 -0.00001 0.00006 -0.00006 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-0.00044 -0.00041 -0.00050 -0.00052 -0.00050 -0.00058 -0.00037 -0.00035 -0.00043 -0.00052 -0.00092 -0.00041 -0.00082 -0.00057 -0.00098 0.00013 0.00016 0.00014 0.00015 0.00019 0.00017 0.00015 0.00019 0.00017 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00009 0.00008 0.00010 0.00024 0.00028 0.00026 0.00021 0.00025 0.00023 0.00023 0.00027 0.00025 2.36505 2.38072 2.73565 1.87977 2.69410 2.66697 2.79474 2.95102 2.95659 2.90197 2.08440 2.91931 2.90076 2.09982 2.91561 2.09565 2.08734 2.91951 2.09321 2.09032 2.91964 2.09070 2.09670 2.09010 2.09529 2.09296 2.07830 1.88107 1.96693 2.19038 2.12119 1.97810 1.81344 1.95787 1.87635 1.90806 1.92629 2.04952 1.79843 1.88320 2.01058 1.88276 1.82345 1.95616 1.90973 1.89245 1.89015 1.94936 1.86351 1.98001 1.89086 1.89139 1.89695 1.93194 1.86912 1.92187 1.90707 1.92445 1.92849 1.91459 1.86669 1.93227 1.90606 1.92172 1.93160 1.90696 1.86408 2.17068 2.24695 1.86370 2.15518 2.25151 1.87598 1.94877 1.94712 1.87301 1.88728 1.87177 1.93490 -1.17649 0.93761 3.06027 3.09244 -0.10963 -0.15227 2.92885 2.99954 -0.17381 -0.04357 3.06626 -2.00501 2.12966 0.04217 1.02494 -1.12358 3.07212 -0.62155 1.60858 -2.75215 -2.65274 -0.42261 1.49985 1.54973 -2.50332 -0.58086 0.79293 -1.30405 2.95277 2.78671 0.68972 -1.33664 -1.40514 2.78107 0.75470 -2.86836 0.33722 1.31350 -1.76410 -0.76621 2.43937 0.67768 -1.43024 2.83063 -1.44605 2.72921 0.70690 2.80850 0.70058 -1.32173 -2.80285 0.37283 -0.54848 2.62720 1.51365 -1.59386 -1.03783 3.12419 1.07730 1.07052 -1.05064 -3.09754 3.11774 0.99657 -1.05032 -0.89515 -3.02620 1.21544 1.20933 -0.92172 -2.96327 -3.02571 1.12643 -0.91512 1.08600 -3.08116 -1.03331 -3.08883 -0.97280 1.07504 -1.03501 1.08102 3.12886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000017 0.003355 0.000563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.844801e-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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 11 12 13 26 11 12 13 6 7 11 14 8 12 15 9 16 17 10 18 19 10 20 21 22 23 24 25 1.2515 1.2598 1.4478 0.9947 1.4257 1.4114 1.4788 1.5617 1.5646 1.5356 1.103 1.5448 1.535 1.1112 1.5429 1.109 1.1046 1.545 1.1077 1.1061 1.545 1.1063 1.1096 1.106 1.1088 1.1075 1.0998 -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 = -0.0001|-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 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 13 11 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 5 9 9 16 6 6 6 10 10 18 7 7 7 10 10 20 8 8 8 9 9 22 1 1 4 2 2 4 3 3 3 4 4 24 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 26 12 13 13 7 11 14 11 14 14 8 12 15 12 15 15 9 16 17 16 17 17 10 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 4 5 5 4 6 6 4 24 25 24 25 25 107.778 112.6997 125.509 121.519 113.3248 103.9063 112.1824 107.5033 109.3219 110.3779 117.422 103.035 107.899 115.2109 107.876 104.4757 112.0792 109.4166 108.4323 108.3011 111.6869 106.7711 113.4504 108.3353 108.3721 108.6877 110.6904 107.0883 110.1152 109.2675 110.2626 110.4956 109.6974 106.9522 110.7104 109.2073 110.1079 110.6736 109.26 106.8047 124.3734 128.7433 106.7775 123.4818 129.0102 107.4777 111.664 111.5485 107.3293 108.1214 107.2432 110.8673 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 26 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 7 11 11 11 14 14 14 6 6 6 11 11 11 14 14 14 6 6 7 7 14 14 5 5 5 12 12 12 15 15 15 5 5 8 8 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 7 7 7 20 20 20 21 21 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 4 24 25 1 5 1 5 2 6 2 6 3 24 25 3 24 25 8 12 15 8 12 15 8 12 15 9 16 17 9 16 17 9 16 17 1 4 1 4 1 4 10 18 19 10 18 19 10 18 19 2 4 2 4 2 4 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 8 22 23 8 22 23 8 22 -67.4774 53.6323 175.2601 177.2309 -6.2268 -8.7196 167.8227 171.813 -10.0283 -2.5057 175.653 -114.8536 122.0652 2.4608 58.7047 -64.3765 176.0191 -35.6498 92.1336 -157.721 -152.0203 -24.2369 85.9085 88.7476 -143.469 -33.3236 45.4619 -74.6886 169.2095 159.6924 39.5419 -76.56 -80.4741 159.3753 43.2734 -164.3543 19.305 75.2624 -101.0783 -43.8971 139.7622 38.8533 -81.9232 162.212 -82.8227 156.4008 40.536 160.9364 40.1599 -75.705 -160.562 21.4145 -31.4022 150.5742 86.7582 -91.2653 -59.4706 178.9937 61.7165 61.3275 -60.2083 -177.4855 178.6244 57.0887 -60.1886 -51.287 -173.3869 69.6403 69.2906 -52.8093 -169.7821 -173.3654 64.5347 -52.4382 62.2094 -176.5532 -59.2192 -176.9891 -55.7517 61.5823 -59.3149 61.9225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601438 0.000000 3.787957 3.173893 0.000000 2.327554 2.324012 2.373572 0.000000 2.480200 3.612017 4.458679 2.396294 0.000000 3.606168 2.483368 4.430342 2.385237 1.553584 0.000000 3.135184 4.381690 4.784753 3.322403 1.538382 2.616931 0.000000 4.949226 3.019998 5.339180 3.692300 2.628693 1.529637 3.000077 0.000000 4.622322 4.760247 5.789990 4.399792 2.549322 2.960120 1.529798 2.515426 0.000000 5.184850 3.815672 5.452266 4.219692 2.978802 2.563517 2.508556 1.530185 1.531868 0.000000 1.202263 3.522170 3.399114 1.437860 1.537393 2.439591 2.474086 3.794416 3.819700 4.143594 0.000000 3.521883 1.205612 3.108312 1.434349 2.441162 1.532170 3.363325 2.553217 3.961007 3.345115 2.383330 0.000000 2.943648 2.925308 1.416296 1.485222 3.823801 3.822805 4.563597 5.034880 5.701005 5.467247 2.577882 2.573904 0.000000 2.794486 4.486850 5.434150 3.241940 1.113430 2.197943 2.178162 3.172561 2.999020 3.654367 2.189841 3.323290 4.634723 0.000000 3.983513 2.935954 5.115005 2.900370 2.182021 1.123772 3.502191 2.152366 3.820618 3.472122 2.937623 2.137737 4.265191 2.334926 0.000000 3.120123 4.183931 4.024258 3.099655 2.187444 3.053810 1.111118 3.454222 2.162840 2.779313 2.523497 3.299633 4.086025 3.069285 4.072920 0.000000 3.142254 5.395980 5.449115 4.025451 2.170543 3.534859 1.108634 3.996292 2.180038 3.478732 2.881062 4.315329 5.171771 2.375649 4.260258 1.767417 0.000000 5.521199 3.945639 6.364286 4.524284 3.088345 2.158869 3.519038 1.109340 2.831243 2.166164 4.433831 3.448304 5.930355 3.260903 2.315307 4.211152 4.344359 0.000000 5.651717 2.626340 5.373010 3.999651 3.533305 2.165137 3.964566 1.112064 3.479920 2.174693 4.454699 2.635114 5.164964 4.147272 2.610279 4.220895 5.014363 1.772630 0.000000 5.275275 5.578733 6.277761 5.202235 3.503060 4.012490 2.170259 3.479403 1.107216 2.178823 4.604963 4.854736 6.381133 3.953468 4.917602 2.472211 2.508185 3.799492 4.327775 0.000000 5.047832 5.385932 6.676233 5.016602 2.844137 3.253387 2.179419 2.754919 1.106937 2.179358 4.296778 4.536752 6.413625 2.883740 3.844016 3.087157 2.511399 2.620004 3.795206 1.767699 0.000000 6.277980 4.604248 6.415936 5.288007 4.019479 3.508001 3.474340 2.170975 2.179550 1.106833 5.243912 4.307304 6.506597 4.571267 4.277170 3.756876 4.330017 2.451234 2.530143 2.483705 2.543906 0.000000 5.143859 3.450394 4.729377 3.961575 3.309830 2.903446 2.743141 2.176927 2.178291 1.108051 4.121200 3.160342 4.996520 4.208396 3.946527 2.551244 3.766113 3.082979 2.469988 2.539800 3.098535 1.766550 0.000000 3.791072 2.862141 2.082603 2.129157 4.495770 4.189300 5.423163 5.384850 6.451273 6.040614 3.369249 2.832199 1.109817 5.227549 4.417181 5.039133 6.094307 6.232879 5.337063 7.210705 7.101124 7.029237 5.604278 0.000000 2.549901 3.998923 2.004695 2.139305 4.149642 4.503011 4.829866 5.813568 6.147566 6.162017 2.676108 3.478430 1.114865 4.826220 4.899380 4.353420 5.217474 6.649560 6.085396 6.771579 6.824541 7.240229 5.735845 1.855667 0.000000 4.465326 2.625044 0.987138 2.644832 4.647510 4.314100 4.958105 5.010191 5.736178 5.146688 3.848389 2.898831 1.996902 5.678795 5.023854 4.215649 5.769279 6.073932 4.862404 6.231596 6.644466 6.020185 4.350572 2.333248 2.859488 0.000000 1.2133105 0.6676060 0.5317196 -10.02100 -9.99375 -9.93413 -9.93196 -9.90998 -9.90644 -9.90173 -9.90041 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13244 0.85921 0.97487 0.82764 1.24942 1.14860 1.01591 0.34776 0.25795 0.34988 1.13243 0.85924 0.97265 0.82843 1.28329 1.09873 1.03499 0.41575 0.20956 0.35096 1.13230 0.85953 0.94506 0.89013 1.29818 1.12176 1.04264 0.51668 0.31943 0.29422 1.15932 0.83086 0.83269 0.70774 0.96831 0.97748 1.11452 0.10346 0.07449 0.43647 1.17427 0.81405 0.72105 0.61812 0.86019 0.87653 0.90627 0.06272 0.06000 0.14319 1.17427 0.81403 0.71942 0.62679 0.87134 0.86236 0.91091 0.07914 -0.00046 0.16496 1.17427 0.81420 0.72303 0.63773 0.88035 0.91945 0.86714 0.10278 0.20019 0.12772 1.17425 0.81424 0.72116 0.64615 0.87382 0.91786 0.88172 0.13170 0.18534 0.10618 1.17427 0.81426 0.72293 0.62357 0.87558 0.86974 0.92248 0.11361 0.06721 0.19740 1.17427 0.81426 0.72292 0.62412 0.91933 0.86969 0.87864 0.21501 0.06761 0.11696 1.17455 0.81392 0.79600 0.25378 0.92110 0.84279 0.72426 0.10104 0.06820 0.15207 1.17456 0.81396 0.79513 0.25564 0.89326 0.85877 0.73574 0.10455 0.06732 0.15938 1.17442 0.81432 0.75517 0.60701 0.80786 1.00215 0.75991 0.09863 0.23716 0.05079 0.51009 0.22266 0.50487 0.22796 0.51208 0.26606 0.51277 0.24812 0.51399 0.27800 0.50844 0.24935 0.51408 0.27396 0.51424 0.28934 0.51465 0.26920 0.51334 0.27854 0.51153 0.26229 0.50428 0.23967 0.48266 0.14715 3.1595 -0.7747 -1.1515 3.4509 -75.7225 -87.7137 -75.5201 5.9371 2.9279 0.0423 3.9296 -8.0616 4.1320 5.9371 2.9279 0.0423 5.2909 -3.7173 -7.1003 12.8414 -12.7656 -16.2682 10.2814 -5.7230 11.0561 -0.0999 -1745.4548 -910.4459 -363.9090 -17.8808 36.1983 8.5407 6.6669 -21.3672 -0.2527 -423.3400 -379.5242 -187.1493 4.2784 -31.8844 3.9666 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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680688 0.000000 4.016709 2.975298 0.000000 2.369311 2.353857 2.421520 0.000000 2.515955 3.642147 4.540878 2.377968 0.000000 3.655036 2.525399 4.422298 2.376862 1.561673 0.000000 3.196791 4.324118 4.844426 3.273864 1.564636 2.611866 0.000000 5.030114 3.080942 5.367991 3.727112 2.654674 1.544796 3.018273 0.000000 4.692211 4.745810 5.866484 4.395678 2.577477 2.976282 1.542880 2.542119 0.000000 5.302787 3.825047 5.531125 4.265839 3.026228 2.583194 2.531247 1.544970 1.545030 0.000000 1.251514 3.553408 3.541659 1.425693 1.535641 2.439210 2.500313 3.833210 3.861357 4.221564 0.000000 3.551762 1.259760 3.024037 1.411358 2.424129 1.535002 3.293687 2.600521 3.944054 3.370657 2.361678 0.000000 3.000886 2.887511 1.447790 1.478816 3.809521 3.796354 4.516935 5.054212 5.695271 5.507650 2.582377 2.522114 0.000000 2.805932 4.554742 5.528173 3.243717 1.102969 2.226214 2.192404 3.177391 2.988760 3.659939 2.180437 3.337142 4.640737 0.000000 3.975375 2.964191 5.028166 2.834839 2.177188 1.111164 3.515381 2.162147 3.863197 3.494877 2.877191 2.107992 4.172016 2.395209 0.000000 3.242195 4.004791 4.056074 3.010912 2.198084 2.978106 1.108982 3.408574 2.164459 2.759685 2.571596 3.139410 4.007306 3.081707 4.002113 0.000000 3.133087 5.323306 5.476502 3.934386 2.181989 3.538233 1.104577 4.028520 2.204567 3.506838 2.858977 4.227599 5.074650 2.405466 4.297434 1.776752 0.000000 5.542591 4.034250 6.379859 4.530489 3.072865 2.165627 3.521923 1.107687 2.846286 2.170382 4.422655 3.492586 5.925308 3.220661 2.348733 4.162366 4.372205 0.000000 5.737453 2.707890 5.379322 4.047847 3.552568 2.164974 3.974531 1.106145 3.505932 2.195017 4.493840 2.702469 5.195934 4.147725 2.581706 4.161599 5.033344 1.780618 0.000000 5.345207 5.533696 6.356066 5.187974 3.528642 4.022322 2.175085 3.506812 1.106343 2.192740 4.648475 4.821356 6.366310 3.940566 4.954031 2.489372 2.518691 3.823207 4.358459 0.000000 5.067135 5.401826 6.740840 4.997504 2.842894 3.270314 2.190287 2.777946 1.109559 2.184917 4.298749 4.528971 6.392900 2.841623 3.905054 3.091790 2.555077 2.633039 3.818546 1.780719 0.000000 6.387068 4.631989 6.504215 5.338799 4.053738 3.522598 3.499217 2.175912 2.194777 1.106038 5.314137 4.346273 6.557334 4.554549 4.296149 3.754429 4.365438 2.447768 2.553576 2.516647 2.545245 0.000000 5.304751 3.420156 4.825126 4.031434 3.373262 2.919260 2.757316 2.189566 2.178690 1.108789 4.235017 3.180066 5.062681 4.232265 3.949902 2.520740 3.771482 3.088495 2.491921 2.533493 3.097372 1.778156 0.000000 3.722164 2.945870 2.121432 2.105288 4.430832 4.149758 5.361680 5.420622 6.451735 6.113284 3.283520 2.831857 1.107493 5.162826 4.275928 4.959205 5.969359 6.229975 5.409281 7.212735 7.070266 7.120693 5.724750 0.000000 2.557925 3.943613 2.062555 2.088204 4.091902 4.449418 4.723656 5.792625 6.077723 6.145219 2.635638 3.396637 1.099772 4.800514 4.804261 4.229348 5.052954 6.603460 6.079599 6.684530 6.742318 7.230886 5.741702 1.817621 0.000000 4.655048 2.335066 0.994725 2.658378 4.704446 4.258107 5.041356 5.016410 5.846402 5.253278 3.952549 2.774264 1.991235 5.728123 4.852993 4.286400 5.826013 6.059803 4.839669 6.370252 6.725436 6.143547 4.501682 2.336524 2.881688 0.000000 1.1937957 0.6637926 0.5224230 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= 154 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5202 LenP2D= 18219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.95D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.073562104898 -629.916686340530 0.156875764368 -630.314247132222 -0.397560791692 -630.376246965625 -0.061999833403 -630.405255114323 -0.029008148698 -630.408525746070 -0.003270631747 -630.408709661394 -0.000183915324 -630.408716363550 -0.000006702156 -630.408719522271 -0.000003158721 -630.408821841732 -0.000102319461 -630.408821960883 -0.000000119150 -630.408821970281 -0.000000009398 -630.408822059107 -0.000000088827 -630.408822070633 -0.000000011526 -630.408822070869 -0.000000000236 -630.408822070915 -0.000000000046 -630.408822070905 0.000000000010 -630.408822071 17 6.278924917270e+02 -3.178612145463e+03 1.067405685225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24304937e+00 -3.04804633e-01 -4.53037466e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036408464 0.066008498 -0.000479982 -0.011902516 -0.073648762 0.017443721 -0.004605672 -0.003777890 0.027259991 0.004865851 0.004825330 -0.005258454 -0.003418283 0.002545086 -0.012935694 -0.000240732 -0.001234517 -0.006530241 0.001640756 0.009493977 0.009955543 0.008226394 -0.012575838 -0.004345146 0.005076599 0.003009748 0.006670899 0.005353170 -0.003331785 0.004854137 0.029048858 -0.065000341 -0.007166653 -0.002382315 0.075499130 -0.016714972 0.003967095 0.003820304 -0.007925441 -0.003491646 -0.001100062 0.005003853 -0.003116848 0.000652936 0.008364141 0.001317229 -0.001574420 -0.000966819 -0.001653641 -0.001864518 -0.000953651 0.000059187 0.001045710 0.001499245 -0.000899788 0.002942930 -0.001500163 -0.000964813 0.000480069 0.000113965 0.000540349 -0.000919730 -0.002258973 -0.000069729 -0.000601361 -0.001210032 -0.001293926 0.001467577 0.000598996 0.001839144 0.004547700 -0.004342091 0.008087151 -0.007082507 -0.007839561 0.000426591 -0.003627264 -0.001336617 0.075499130 0.017834060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.420953115096 -630.420986976684 -0.000033861589 -630.420986597682 0.000000379002 -630.420987337621 -0.000000739939 -630.420987404216 -0.000000066595 -630.420987430033 -0.000000025817 -630.420987431405 -0.000000001372 -630.420987431476 -0.000000000070 -630.420987431500 -0.000000000025 -630.420987432 9 6.274522296408e+02 -3.168341571266e+03 1.062473671733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 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= 12246 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 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 -18.775956 -18.772781 -18.770381 -14.064349 -10.030902 -10.028496 -9.995623 -9.939237 -9.937847 -9.914539 -9.910691 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85913 0.97859 0.85112 1.24734 1.11029 1.01523 0.37067 0.27046 0.36315 1.13252 0.85917 0.97476 0.85647 1.27897 1.06495 1.03219 0.43665 0.24132 0.36115 1.13236 0.85947 0.94836 0.90733 1.30229 1.08850 1.04747 0.51890 0.29211 0.33082 1.15929 0.83087 0.83459 0.69071 0.98397 0.98309 1.10736 0.09323 0.07208 0.41678 1.17430 0.81405 0.72181 0.62580 0.85530 0.87326 0.90505 0.06229 0.05808 0.15662 1.17428 0.81403 0.71988 0.63160 0.86750 0.85802 0.91312 0.08082 0.01058 0.14668 1.17430 0.81420 0.72377 0.64494 0.87549 0.92207 0.85559 0.10094 0.20048 0.12113 1.17428 0.81425 0.72204 0.65217 0.86502 0.91878 0.88044 0.12391 0.17876 0.10781 1.17429 0.81427 0.72279 0.63072 0.86950 0.86568 0.92235 0.11140 0.07094 0.19554 1.17429 0.81428 0.72262 0.63145 0.91919 0.86277 0.87575 0.21155 0.06810 0.12249 1.17461 0.81394 0.79592 0.26620 0.91286 0.82977 0.71817 0.11300 0.06489 0.16026 1.17461 0.81399 0.79459 0.27240 0.88882 0.83928 0.73322 0.09956 0.06075 0.15948 1.17442 0.81429 0.75322 0.61175 0.79899 0.99223 0.77945 0.09316 0.21923 0.06489 0.51332 0.21561 0.50921 0.22247 0.51242 0.27022 0.51362 0.24716 0.51408 0.28104 0.50993 0.25082 0.51378 0.27389 0.51316 0.29296 0.51466 0.27075 0.51269 0.27623 0.51209 0.25903 0.51056 0.22872 0.47622 0.14776 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.198511 -0.238164 -0.427601 -0.171965 -0.246572 -0.216511 -0.432921 -0.437446 -0.377475 -0.402507 0.150377 0.163311 -0.301636 0.271070 0.268327 0.217362 0.239217 0.204885 0.239248 0.212336 0.193883 0.214597 0.211084 0.228873 0.260719 0.376018 0.00000 1.30928846e+00 -2.62817273e-01 -6.12963504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3279 -0.6680 -1.5580 3.7348 -75.7815 -88.2239 -76.6009 5.3968 3.6309 2.2617 4.4206 -8.0218 3.6012 5.3968 3.6309 2.2617 8.9479 -8.6550 -10.7557 14.0799 -11.6136 -18.1314 12.4813 -5.1930 9.9507 -3.4283 -1768.5001 -922.8675 -371.5152 -25.9044 38.1851 13.0149 36.0975 -17.1882 24.7799 -429.7170 -385.7373 -193.1403 18.3838 -34.0630 1.6813 0 -630.4209874 9.623E-9 3.129E-5 3.2866191,-5.9640269,2.6774077,4.0124189,2.6994927,1.6815254 C01 [X(C9H13N1O3)] 1.3092885 -0.2628173 -0.6129635 @ -0.000000312 0.000001858 -0.000001790 -0.000002636 -0.000062416 0.000010525 0.000017495 0.000045242 -0.000082178 0.000060787 -0.000028679 0.000067276 0.000030266 -0.000017548 0.000102399 -0.000010204 0.000068683 0.000028469 -0.000018544 -0.000007146 -0.000046926 0.000021498 -0.000028331 0.000015994 0.000009589 -0.000010702 -0.000030449 -0.000021251 0.000014032 -0.000017702 -0.000014895 -0.000076066 -0.000028245 0.000010017 0.000098210 -0.000055515 -0.000027124 -0.000026299 0.000051853 0.000001849 0.000015226 -0.000034908 0.000002306 -0.000008245 -0.000022996 0.000010707 0.000001732 -0.000000635 -0.000002393 -0.000002450 -0.000008191 -0.000004719 0.000002389 0.000005265 -0.000014758 -0.000002325 0.000008140 0.000006033 -0.000002539 0.000001819 -0.000018650 -0.000006807 0.000014746 -0.000001236 0.000006811 0.000004323 0.000007645 -0.000001591 -0.000010527 -0.000030210 -0.000006110 -0.000015265 -0.000020986 0.000015657 0.000031225 0.000009727 0.000017413 0.000013291 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189494 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9077.inp" -scrdir="/scratch/" chk=000189494-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189494 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000569 0.000158 0.060355 0.017842 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.120855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.9946887948 156 364 156 49 49 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 26 26 26 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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680688 0.000000 4.016709 2.975298 0.000000 2.369311 2.353857 2.421519 0.000000 2.515956 3.642147 4.540878 2.377969 0.000000 3.655036 2.525399 4.422298 2.376863 1.561673 0.000000 3.196791 4.324118 4.844425 3.273864 1.564636 2.611866 0.000000 5.030114 3.080942 5.367991 3.727112 2.654673 1.544796 3.018273 0.000000 4.692211 4.745809 5.866483 4.395678 2.577477 2.976282 1.542880 2.542119 0.000000 5.302787 3.825046 5.531124 4.265839 3.026228 2.583194 2.531247 1.544969 1.545030 0.000000 1.251515 3.553408 3.541658 1.425693 1.535642 2.439210 2.500313 3.833210 3.861357 4.221564 0.000000 3.551762 1.259760 3.024037 1.411358 2.424128 1.535003 3.293687 2.600521 3.944054 3.370657 2.361678 0.000000 3.000886 2.887511 1.447790 1.478815 3.809521 3.796355 4.516935 5.054212 5.695271 5.507650 2.582377 2.522115 0.000000 2.805932 4.554741 5.528172 3.243717 1.102968 2.226213 2.192404 3.177390 2.988760 3.659938 2.180437 3.337141 4.640736 0.000000 3.975374 2.964192 5.028166 2.834839 2.177187 1.111164 3.515380 2.162147 3.863197 3.494877 2.877191 2.107992 4.172016 2.395208 0.000000 3.242196 4.004791 4.056074 3.010913 2.198085 2.978107 1.108982 3.408574 2.164458 2.759685 2.571596 3.139411 4.007307 3.081707 4.002113 0.000000 3.133087 5.323306 5.476502 3.934387 2.181989 3.538234 1.104577 4.028520 2.204566 3.506838 2.858977 4.227599 5.074650 2.405466 4.297433 1.776752 0.000000 5.542591 4.034250 6.379858 4.530489 3.072864 2.165627 3.521922 1.107687 2.846286 2.170382 4.422654 3.492586 5.925308 3.220661 2.348733 4.162366 4.372205 0.000000 5.737453 2.707890 5.379322 4.047847 3.552567 2.164974 3.974531 1.106145 3.505932 2.195017 4.493840 2.702469 5.195935 4.147724 2.581706 4.161599 5.033343 1.780617 0.000000 5.345207 5.533696 6.356065 5.187974 3.528641 4.022321 2.175085 3.506812 1.106342 2.192739 4.648475 4.821355 6.366309 3.940565 4.954031 2.489371 2.518690 3.823207 4.358458 0.000000 5.067135 5.401827 6.740840 4.997505 2.842894 3.270315 2.190287 2.777946 1.109560 2.184917 4.298750 4.528972 6.392901 2.841623 3.905054 3.091790 2.555077 2.633039 3.818546 1.780719 0.000000 6.387069 4.631989 6.504215 5.338799 4.053738 3.522598 3.499217 2.175912 2.194777 1.106038 5.314138 4.346273 6.557334 4.554549 4.296149 3.754428 4.365437 2.447769 2.553576 2.516647 2.545245 0.000000 5.304752 3.420156 4.825126 4.031434 3.373262 2.919261 2.757316 2.189566 2.178690 1.108789 4.235017 3.180066 5.062681 4.232265 3.949902 2.520740 3.771482 3.088495 2.491921 2.533493 3.097372 1.778156 0.000000 3.722164 2.945870 2.121431 2.105287 4.430832 4.149758 5.361680 5.420622 6.451734 6.113283 3.283520 2.831856 1.107492 5.162825 4.275928 4.959205 5.969359 6.229975 5.409281 7.212734 7.070266 7.120693 5.724750 0.000000 2.557925 3.943613 2.062554 2.088203 4.091902 4.449418 4.723655 5.792625 6.077723 6.145218 2.635637 3.396637 1.099772 4.800513 4.804261 4.229348 5.052953 6.603460 6.079598 6.684529 6.742318 7.230886 5.741702 1.817621 0.000000 4.655048 2.335066 0.994725 2.658377 4.704446 4.258107 5.041356 5.016410 5.846402 5.253278 3.952548 2.774264 1.991235 5.728122 4.852993 4.286401 5.826013 6.059803 4.839669 6.370252 6.725437 6.143547 4.501682 2.336524 2.881688 0.000000 C9H13NO3 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 0 170.10119999999995 AuxInfo=1/0/N:9,10,7,8,13,5,6,11,12,4,3,1,2/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:8.3,9.3,12.1,13.1/rA:26O1O1ONCCCCCCC3C3CHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s1s4s5;s2s4s6;s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1937957 0.6637926 0.5224230 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= 5460 NPrTT= 27807 LenC2= 5202 LenP2D= 18219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.95D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -630.083185151793 -629.837762015768 0.245423136024 -630.315732750673 -0.477970734905 -630.399373474220 -0.083640723547 -630.417126873023 -0.017753398803 -630.420761870833 -0.003634997810 -630.420932449686 -0.000170578853 -630.420938726992 -0.000006277306 -630.420941301146 -0.000002574154 -630.420968444862 -0.000027143717 -630.420968311106 0.000000133756 -630.420968702201 -0.000000391095 -630.420968772461 -0.000000070260 -630.420968812296 -0.000000039835 -630.420968812887 -0.000000000591 -630.420968813001 -0.000000000114 -630.420968813011 -0.000000000010 -630.420968813013 -0.000000000002 -630.420968813 18 6.274522988929e+02 -3.168341679966e+03 1.062473723465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.47D-15 1.23D-09 XBig12= 2.00D+02 9.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.47D-15 1.23D-09 XBig12= 1.02D+02 2.01D+00. 78 vectors produced by pass 2 Test12= 6.47D-15 1.23D-09 XBig12= 2.93D-01 4.05D-02. 78 vectors produced by pass 3 Test12= 6.47D-15 1.23D-09 XBig12= 1.84D-04 1.04D-03. 46 vectors produced by pass 4 Test12= 6.47D-15 1.23D-09 XBig12= 1.73D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 6.47D-15 1.23D-09 XBig12= 9.77D-13 9.51D-08. 1 vectors produced by pass 6 Test12= 6.47D-15 1.23D-09 XBig12= 3.53D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.980 -2.680 115.992 -1.250 -0.518 83.678 171.321 -8.859 241.695 -9.422 -7.244 140.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.300S 2017-10-24T12:51:40.000+02:00 -18.77596 -18.77278 -18.77038 -14.06435 -10.03090 -10.02849 -9.99562 -9.93922 -9.93784 -9.91455 -9.91068 -9.90578 -9.90342 -0.99648 -0.97442 -0.94825 -0.88403 -0.78172 -0.71660 -0.69959 -0.64971 -0.61976 -0.57423 -0.56836 -0.52862 -0.49943 -0.47459 -0.45549 -0.44628 -0.43572 -0.41246 -0.40785 -0.39703 -0.38804 -0.37905 -0.37309 -0.35978 -0.34994 -0.34728 -0.33486 -0.32177 -0.30540 -0.29644 -0.28889 -0.28099 -0.25595 -0.25168 -0.23581 -0.22520 -0.08217 -0.03873 0.05111 0.07078 0.08054 0.08554 0.09373 0.09816 0.10089 0.10970 0.12103 0.12815 0.14031 0.14680 0.14895 0.16010 0.16495 0.16656 0.17716 0.18774 0.19140 0.19605 0.21029 0.21176 0.21429 0.23022 0.24131 0.25163 0.26424 0.27405 0.28640 0.29966 0.30694 0.31012 0.32179 0.32258 0.33102 0.35587 0.37776 0.39066 0.39905 0.40802 0.41259 0.42120 0.43745 0.45005 0.46138 0.47254 0.48025 0.48933 0.49703 0.51065 0.54101 0.54543 0.60854 0.62523 0.64524 0.66397 0.68658 0.72334 0.75144 0.76054 0.78567 0.80043 0.80777 0.82016 0.83470 0.86672 0.88594 0.91642 0.93308 0.94748 0.96353 0.98659 0.99069 1.02748 1.04269 1.06704 1.07723 1.10421 1.11240 1.11293 1.13726 1.15948 1.17499 1.20106 1.25288 1.36104 1.37181 1.44411 1.46621 1.62805 1.67563 1.70030 22.36163 22.45849 22.48033 22.50368 22.60259 22.61078 22.65412 22.65724 22.67246 31.47665 41.46850 41.53026 41.54058 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 O O O N C C C C C C C C C H H H H H H H H H H H H H -0.198501 -0.238126 -0.427666 -0.171958 -0.246442 -0.216064 -0.432898 -0.437590 -0.377996 -0.402270 0.150275 0.163126 -0.301536 0.271007 0.268223 0.217389 0.239257 0.204865 0.239234 0.212417 0.194000 0.214611 0.211057 0.228869 0.260706 0.376013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.198501 -0.238126 -0.051653 -0.171958 0.024565 0.052159 0.023747 0.006509 0.028420 0.023398 0.150275 0.163126 0.188039 0.00000 1.27221110e+00 -2.55226585e-01 -6.89303106e-01 1.16979877e+02 -2.67952688e+00 1.15991922e+02 -1.24955555e+00 -5.18033130e-01 8.36780198e+01 -12.9250 -7.6654 -0.0008 -0.0005 0.0003 5.7543 59.7862 73.8545 93.0209 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 59.7368 73.8355 93.0021 131.1291 157.3570 196.8425 248.4408 262.4736 320.1899 340.8696 371.2869 426.5879 452.6058 519.0618 541.5966 571.3650 590.4519 618.4960 680.0432 724.0760 758.9443 795.0756 829.7748 871.9490 884.9994 912.1310 934.9683 972.6100 988.3776 1013.3266 1046.3075 1064.2447 1069.3910 1087.5883 1120.3943 1136.6468 1163.7624 1182.9553 1218.6678 1229.4509 1259.1045 1282.3411 1292.4955 1297.7468 1306.1958 1317.0929 1334.4178 1342.3924 1347.9081 1354.0854 1359.7647 1405.8900 1460.1016 1464.9152 1465.7499 1470.0323 1477.4916 1622.5098 1688.5442 2961.3941 2973.0725 2980.2340 2980.8825 2990.5268 3000.9481 3040.8429 3042.4424 3047.6758 3053.9904 3066.4616 3121.2399 3511.7157 4.1720 3.9596 5.3325 3.7338 5.7762 2.9813 2.8643 3.3458 2.1694 4.7663 3.5298 4.0578 3.1497 1.2821 2.5735 3.9223 6.1160 3.3096 4.7801 4.8900 3.1923 2.1908 2.2759 2.4641 2.2111 1.7064 2.4256 2.8348 3.1929 3.7813 2.1665 2.1430 1.7791 1.6057 1.1736 2.6156 2.0807 1.3868 1.3815 1.4433 1.3935 1.8734 1.4867 1.3051 2.3753 1.7253 1.3763 1.3578 1.4321 1.4058 1.4425 1.2819 1.0831 1.0846 1.0891 1.0858 1.0883 10.8864 11.4224 1.0795 1.0655 1.0635 1.0619 1.0648 1.0663 1.0970 1.0979 1.0906 1.1027 1.0959 1.0995 1.0656 0.0088 0.0127 0.0272 0.0378 0.0843 0.0681 0.1042 0.1358 0.1310 0.3263 0.2867 0.4351 0.3802 0.2035 0.4448 0.7544 1.2563 0.7459 1.3025 1.5105 1.0834 0.8159 0.9233 1.1038 1.0203 0.8365 1.2493 1.5800 1.8377 2.2876 1.3974 1.4301 1.1987 1.1190 0.8680 1.9910 1.6603 1.1434 1.2089 1.2854 1.3016 1.8150 1.4632 1.2950 2.3877 1.7634 1.4439 1.4417 1.5330 1.5187 1.5715 1.4928 1.3604 1.3713 1.3786 1.3824 1.3998 16.8854 19.1881 5.5779 5.5489 5.5653 5.5593 5.6107 5.6579 5.9765 5.9878 5.9683 6.0594 6.0714 6.3111 7.7425 2.8263 1.2725 1.8813 4.2610 3.9608 1.2566 4.5936 2.5101 1.6589 21.7052 1.4792 4.9882 2.2511 170.3018 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