Gaussian 09 GINC-KIMIK2073 CBGUSER 000284151 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18739.inp" -scrdir="/scratch/" chk=000284151.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 000284151 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 3 4 8 6 9 7 10 6 7 11 13 14 15 16 17 18 19 20 21 22 23 12 24 25 26 1.2141 1.4135 1.4112 1.4956 1.401 1.4967 1.4016 1.4961 1.3989 1.3999 1.497 1.0887 1.094 1.1 1.0979 1.0986 1.0995 1.0995 1.0975 1.0992 1.0993 1.0987 1.5035 1.097 1.0975 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 5 11 11 11 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 12 12 12 4 8 8 6 9 9 7 10 10 7 11 11 5 13 13 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 12 12 24 25 26 25 26 26 119.3067 120.0024 120.6843 120.1291 120.9664 118.9042 119.7894 121.4354 118.7741 119.6037 122.5133 117.8806 120.4037 119.333 120.2622 120.7537 120.3784 118.8667 110.5538 112.8036 112.24 107.2476 107.4047 106.2766 111.2531 111.2532 112.6967 107.4919 106.9031 106.9556 111.3892 111.2911 112.4878 107.7127 106.8653 106.8129 121.3074 120.8803 117.8085 112.0593 111.5367 110.6672 107.8688 107.507 106.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 7 7 1 1 1 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 6 9 6 9 7 10 7 10 15 16 17 15 16 17 5 13 5 13 18 19 20 18 19 20 5 14 5 14 21 22 23 21 22 23 3 13 3 13 4 14 4 14 1 12 1 12 24 25 26 24 25 26 -1.2391 178.5771 179.6844 -0.4994 0.9959 -178.6262 -179.934 0.4439 83.6213 -156.3024 -36.2764 -95.4423 24.634 144.6601 0.4629 -179.9223 -179.3571 0.2577 -56.7165 63.1061 -176.7714 123.1019 -117.0755 3.047 0.0223 -179.5771 179.6545 0.0551 -62.0616 58.1584 177.9804 118.3126 -121.4674 -1.6455 0.5619 -179.0493 179.9753 0.3641 -0.8071 178.7983 179.7525 -0.6421 -164.6372 16.0672 14.7858 -164.5097 -127.4092 111.5366 -7.4247 51.8895 -69.1647 171.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 5050 NPrTT= 25494 LenC2= 4792 LenP2D= 16606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.15D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00099 0.00417 0.00726 0.00838 0.01481 0.01561 0.01706 0.01803 0.01933 0.02063 0.02079 0.02118 0.02189 0.03412 0.06768 0.07095 0.07108 0.07157 0.07167 0.07226 0.07246 0.07422 0.12497 0.15179 0.15956 0.15980 0.15993 0.16000 0.16000 0.16003 0.16006 0.16024 0.16050 0.16129 0.16234 0.16251 0.23349 0.23584 0.23880 0.24935 0.25003 0.25055 0.25180 0.25730 0.31053 0.31988 0.32217 0.32766 0.32888 0.33457 0.33599 0.33724 0.33749 0.33760 0.33787 0.33838 0.33874 0.33918 0.33944 0.34060 0.34431 0.34488 0.35180 0.35780 0.41115 0.42444 0.45056 0.45604 0.46360 0.48428 0.82075 RFO step: Lambda=-1.47350054D-08. 1 2 0.00024060 0.00000005 0.00000009 0.00000008 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 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 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 2.39601 2.70218 2.70386 2.87021 2.66962 2.87106 2.66670 2.87475 2.67914 2.67960 2.83613 2.07094 2.07082 2.09473 2.07974 2.08945 2.09122 2.09283 2.08460 2.09161 2.09049 2.08367 2.88616 2.09003 2.09011 2.07962 2.08834 2.08053 2.11424 2.08874 2.10487 2.08958 2.08140 2.12207 2.07971 2.06994 2.14135 2.07189 2.11484 2.07177 2.09658 2.12309 2.10671 2.05339 1.93860 1.96111 1.94330 1.87537 1.85879 1.88205 1.95065 1.94942 1.93956 1.86138 1.88100 1.87784 1.95208 1.95297 1.93044 1.86890 1.87646 1.87928 2.10989 2.09758 2.07572 1.93845 1.93886 1.90170 1.87498 1.90483 1.90446 -0.00570 3.13606 -3.13525 0.00650 0.00574 -3.13436 3.13506 -0.00504 1.23598 -2.94581 -0.83247 -1.89339 0.20801 2.32134 0.00050 -3.14128 -3.14125 0.00015 -0.98090 1.10295 -3.08300 2.16085 -2.03848 0.05876 -0.00061 3.14082 3.13952 -0.00224 -1.08526 1.01164 3.10687 2.05783 -2.12845 -0.03323 0.00457 -3.13684 -3.13858 0.00319 -0.00452 3.13723 3.13857 -0.00286 -3.13520 0.00798 0.00483 -3.13517 -2.10086 2.09652 -0.00207 1.03915 -1.04665 3.13794 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00006 0.00003 -0.00004 -0.00003 0.00000 -0.00005 -0.00002 0.00017 0.00013 0.00012 0.00019 0.00015 0.00013 0.00003 -0.00007 0.00011 0.00000 0.00014 0.00016 0.00013 0.00006 0.00009 0.00006 0.00000 0.00005 -0.00003 0.00002 0.00024 0.00022 0.00022 0.00027 0.00025 0.00025 -0.00006 0.00004 -0.00006 0.00004 0.00005 0.00000 0.00005 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00009 0.00006 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00007 0.00001 0.00003 0.00008 -0.00002 -0.00002 -0.00010 -0.00002 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 -0.00016 -0.00015 -0.00009 -0.00016 -0.00015 -0.00009 0.00004 0.00005 0.00012 0.00013 -0.00048 -0.00051 -0.00045 -0.00056 -0.00059 -0.00053 0.00001 0.00007 0.00002 0.00008 -0.00058 -0.00061 -0.00056 -0.00059 -0.00062 -0.00057 -0.00004 -0.00004 -0.00010 -0.00010 0.00001 -0.00004 0.00007 0.00001 0.00015 0.00011 0.00009 0.00005 -0.00059 -0.00056 -0.00050 -0.00055 -0.00053 -0.00046 0.00002 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00002 0.00004 -0.00003 0.00001 -0.00006 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00008 0.00002 0.00004 0.00008 -0.00001 0.00000 -0.00015 0.00001 -0.00014 -0.00004 -0.00002 -0.00006 -0.00004 0.00001 -0.00002 0.00003 0.00003 0.00000 0.00004 0.00008 -0.00002 0.00023 0.00013 -0.00035 -0.00034 -0.00032 -0.00050 -0.00049 -0.00047 0.00001 0.00011 0.00000 0.00010 -0.00034 -0.00038 -0.00034 -0.00032 -0.00037 -0.00032 -0.00010 0.00000 -0.00016 -0.00006 0.00006 -0.00004 0.00011 0.00001 0.00017 0.00012 0.00011 0.00007 -0.00057 -0.00053 -0.00048 -0.00052 -0.00049 -0.00044 2.39604 2.70219 2.70383 2.87024 2.66963 2.87109 2.66671 2.87476 2.67914 2.67960 2.83619 2.07094 2.07081 2.09474 2.07976 2.08945 2.09123 2.09282 2.08460 2.09162 2.09049 2.08367 2.88619 2.09001 2.09011 2.07962 2.08835 2.08062 2.11415 2.08873 2.10491 2.08955 2.08141 2.12202 2.07976 2.06993 2.14137 2.07188 2.11485 2.07175 2.09659 2.12308 2.10670 2.05340 1.93856 1.96107 1.94331 1.87539 1.85880 1.88211 1.95062 1.94945 1.93953 1.86139 1.88101 1.87786 1.95204 1.95298 1.93043 1.86888 1.87649 1.87932 2.10990 2.09757 2.07571 1.93839 1.93878 1.90172 1.87503 1.90491 1.90445 -0.00570 3.13590 -3.13523 0.00637 0.00570 -3.13438 3.13500 -0.00508 1.23599 -2.94582 -0.83245 -1.89336 0.20801 2.32139 0.00057 -3.14130 -3.14103 0.00028 -0.98125 1.10261 -3.08332 2.16035 -2.03897 0.05828 -0.00060 3.14093 3.13951 -0.00214 -1.08560 1.01126 3.10653 2.05751 -2.12882 -0.03355 0.00446 -3.13684 -3.13874 0.00314 -0.00446 3.13719 3.13868 -0.00285 -3.13504 0.00810 0.00494 -3.13511 -2.10143 2.09598 -0.00256 1.03863 -1.04714 3.13750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.000797 0.000241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.847756e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 11 3 4 8 6 9 7 10 6 7 11 13 14 15 16 17 18 19 20 21 22 23 12 24 25 26 1.2679 1.4299 1.4308 1.5189 1.4127 1.5193 1.4112 1.5213 1.4177 1.418 1.5008 1.0959 1.0958 1.1085 1.1006 1.1057 1.1066 1.1075 1.1031 1.1068 1.1062 1.1026 1.5273 1.106 1.106 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 6 2 2 7 6 6 7 3 3 5 4 4 5 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 1 1 5 11 11 11 24 24 25 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 12 12 12 4 8 8 6 9 9 7 10 10 7 11 11 5 13 13 5 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 12 12 24 25 26 25 26 26 119.6532 119.2059 121.1372 119.6761 120.6 119.724 119.2554 121.5858 119.1588 118.5989 122.6903 118.7107 121.1712 118.7036 120.1251 121.6438 120.7057 117.6504 111.0734 112.3634 111.3428 107.4508 106.5011 107.8338 111.7642 111.6936 111.1286 106.6492 107.7733 107.5923 111.8461 111.897 110.6062 107.0799 107.5131 107.6749 120.8876 120.1824 118.93 111.0648 111.0886 108.9594 107.4286 109.1386 109.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 6 6 6 2 2 10 10 2 2 2 7 7 7 7 7 11 11 6 6 11 11 6 6 7 7 1 1 1 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 3 3 3 3 4 4 4 4 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 6 9 6 9 7 10 7 10 15 16 17 15 16 17 5 13 5 13 18 19 20 18 19 20 5 14 5 14 21 22 23 21 22 23 3 13 3 13 4 14 4 14 1 12 1 12 24 25 26 24 25 -0.3263 179.6828 -179.6365 0.3726 0.3289 -179.5853 179.6254 -0.2888 70.8165 -168.7822 -47.6973 -108.4831 11.9181 133.0031 0.0284 -179.9821 -179.9806 0.0088 -56.2016 63.1946 -176.6427 123.8076 -116.7963 3.3664 -0.0351 179.9556 179.8812 -0.1281 -62.1808 57.963 178.0105 117.9049 -121.9513 -1.9038 0.2617 -179.7276 -179.8276 0.1831 -0.2589 179.7502 179.8268 -0.1641 -179.6338 0.4572 0.2767 -179.6323 -120.3706 120.1217 -0.1188 59.539 -59.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.029692 0.000000 4.787716 1.413534 0.000000 4.202052 1.411172 2.437678 0.000000 2.367266 2.818556 2.429719 2.435265 0.000000 3.622288 2.439035 1.400982 2.807693 1.398938 0.000000 2.804869 2.433323 2.799523 1.401571 1.399854 2.418970 0.000000 6.498157 1.495569 2.519723 2.526291 4.314094 3.806611 3.808357 0.000000 6.100394 2.532826 1.496673 3.818479 3.788985 2.495948 4.295841 2.931510 0.000000 5.116414 2.536107 3.822095 1.496082 3.791239 4.303261 2.494263 2.954667 5.068547 0.000000 1.214125 4.314655 3.819344 3.784486 1.496986 2.539533 2.482025 5.810195 5.034784 4.972124 0.000000 2.368232 5.217926 4.368520 4.991287 2.569358 2.974824 3.822430 6.677797 5.259276 6.299573 1.503527 0.000000 3.956666 3.421418 2.154627 3.896348 2.162727 1.088703 3.408711 4.672953 2.682158 5.391893 2.771004 2.628731 0.000000 2.479772 3.428719 3.893340 2.170725 2.152926 3.403970 1.093996 4.694398 5.389428 2.700099 2.653319 4.123308 4.304437 0.000000 6.933790 2.145190 2.996648 3.088782 4.812047 4.268046 4.329321 1.099984 3.215791 3.403855 6.283552 7.167908 5.075205 5.184966 0.000000 6.867069 2.171413 3.420214 2.690779 4.850437 4.586043 4.073513 1.097943 3.969784 2.562792 6.312357 7.302384 5.530873 4.784983 1.769639 0.000000 7.127713 2.165058 2.716707 3.383073 4.833757 4.083350 4.549077 1.098629 2.624719 3.926431 6.311393 6.984338 4.785623 5.500872 1.771978 1.757446 0.000000 6.722299 2.834381 2.154530 4.161351 4.450098 3.247192 4.805440 2.860488 1.099516 5.254747 5.731044 6.052812 3.477791 5.877986 2.761242 3.950291 2.614013 0.000000 6.765792 2.876349 2.154556 4.201989 4.429000 3.211817 4.818588 2.939470 1.099549 5.321015 5.694077 5.884592 3.417436 5.897216 3.428068 3.845448 2.264841 1.773331 0.000000 6.153217 3.457440 2.170749 4.607403 4.003843 2.606779 4.812652 4.020306 1.097504 5.963166 5.008206 4.926701 2.324388 5.881218 4.257209 5.054351 3.698474 1.764984 1.765610 0.000000 5.852700 2.876636 4.205660 2.155495 4.438110 4.828662 3.219151 2.954087 5.317985 1.099249 5.644992 6.887669 5.899676 3.449041 3.602346 2.243661 3.750129 5.561811 5.344438 6.272442 0.000000 5.804648 2.849739 4.174946 2.154343 4.448004 4.816343 3.236766 2.906805 5.267960 1.099334 5.666228 6.994015 5.883021 3.478627 3.003621 2.507437 3.972201 5.223076 5.584880 6.209576 1.775445 0.000000 4.798230 3.458038 4.605788 2.168596 3.998636 4.813121 2.599943 4.043698 5.960130 1.098696 4.914747 6.342434 5.880695 2.334788 4.454580 3.641208 5.006444 6.199537 6.268801 6.774251 1.765295 1.764764 0.000000 3.138685 5.159536 4.237247 5.085842 2.820919 2.948299 4.065760 6.552285 4.994668 6.427134 2.168595 1.096973 2.516326 4.488254 7.162242 7.166887 6.708061 5.918173 5.445430 4.628716 6.858932 7.198010 6.568205 0.000000 3.050854 5.356440 4.334894 5.327508 2.935779 2.975130 4.282315 6.763808 5.016549 6.709455 2.162555 1.097511 2.355003 4.718610 7.120782 7.513903 7.035675 5.706722 5.762525 4.527112 7.365694 7.272875 6.851487 1.773896 0.000000 2.518814 6.237676 5.454025 5.878030 3.496405 4.061548 4.608822 7.713244 6.358053 7.091778 2.154263 1.100863 3.715211 4.693701 8.208375 8.287026 8.048890 7.146762 6.968115 5.995074 7.689256 7.816411 6.999363 1.772513 1.766831 0.000000 1.4865533 0.6609435 0.4652803 -9.90319 -9.90152 -9.89512 -9.89330 -9.89269 -9.88878 -9.88800 -0.96865 -0.79547 -0.72302 -0.71765 -0.67335 -0.65309 -0.61904 -0.61359 -0.54568 -0.52206 -0.47538 -0.44599 -0.43719 -0.40281 -0.39943 -0.39517 -0.37934 -0.37417 -0.36608 -0.36356 -0.36012 -0.35421 -0.34206 -0.33494 -0.32774 -0.32424 -0.29996 -0.29755 -0.29429 -0.21767 -0.21553 -0.19313 -0.07582 -0.02952 0.00585 0.07636 0.08699 0.09855 0.10664 0.11190 0.12236 0.12630 0.13489 0.14159 0.14531 0.15492 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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 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 -18.74336 -9.97747 -9.91347 -9.91208 -9.91035 -9.90319 -9.90152 -9.89512 -9.89330 -9.89269 -9.88878 -9.88800 -0.96865 -0.79547 -0.72302 -0.71765 -0.67335 -0.65309 -0.61904 -0.61359 -0.54568 -0.52206 -0.47538 -0.44599 -0.43719 -0.40281 -0.39943 -0.39517 -0.37934 -0.37417 -0.36608 -0.36356 -0.36012 -0.35421 -0.34206 -0.33494 -0.32774 -0.32424 -0.29996 -0.29755 -0.29429 -0.21767 -0.21553 -0.19313 -0.07582 -0.02952 0.00585 0.07636 0.08699 0.09855 0.10664 0.11190 0.12236 0.12630 0.13489 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-0.00086 -0.00089 0.00326 -0.00454 0.00240 0.00009 -0.00071 0.00038 0.00176 0.00072 -0.00046 -0.00131 0.00034 0.00026 0.00057 0.00039 0.00294 0.00496 -0.00425 0.00082 0.00167 0.00262 0.00219 -0.00369 -0.00308 0.01824 -0.00448 0.02867 -0.00864 -0.02921 -0.00721 -0.02562 -0.00568 0.03196 0.00882 -0.06887 -0.00175 -0.00562 0.00617 -0.02115 -0.16836 0.02454 -0.02497 -0.04065 0.00414 0.01963 0.01757 0.00502 -0.02426 0.02951 0.03366 -0.06134 0.02170 -0.55876 -0.01365 -0.03575 -0.04715 0.02644 -0.17502 0.39770 -0.39441 0.06676 1.23451 0.50662 -0.20063 -0.19628 0.52440 0.07507 1.03709 0.24718 0.65543 -0.02297 0.09316 0.31916 -0.26997 0.36680 0.13144 -0.04683 0.09707 0.01666 -0.04864 0.39450 0.41202 0.39793 -0.02273 0.71314 -0.85044 -0.01719 0.26580 0.24416 -0.50810 0.31216 0.73416 -0.52702 0.85103 0.38262 -0.45448 0.15840 -0.58729 0.65361 -0.54793 -0.66984 -0.08909 0.38809 -0.48109 -0.28559 0.06517 -0.03326 0.14218 0.00386 -0.02914 -0.17300 0.22946 -0.36476 -0.79545 -0.55475 0.44586 0.54588 0.40072 1.25274 0.00422 0.07708 0.31562 0.23312 0.19000 -0.87379 -0.21341 -0.38718 2.19995 -0.46926 -0.77027 0.11921 0.12288 -0.14494 -0.22695 1.21498 0.57496 -0.96017 0.12413 0.17915 -0.16584 -0.03935 0.02680 -0.06409 -0.04660 -0.10759 0.05293 -0.01153 -0.00424 -0.00603 -0.07438 0.06332 -0.01301 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13245 0.85923 0.97283 0.84565 1.29956 1.13954 0.96545 0.38500 0.25547 0.33812 1.17436 0.81381 0.75365 0.42334 0.90330 0.92560 0.76835 -0.04967 -0.06823 0.19694 1.17435 0.81386 0.75526 0.37080 0.92632 0.90755 0.76779 -0.13718 -0.17165 0.20614 1.17436 0.81387 0.75557 0.37900 0.92720 0.90878 0.76383 -0.13310 -0.17880 0.21547 1.17432 0.81386 0.75509 0.42349 0.90694 0.93401 0.78783 -0.06747 -0.30516 0.22336 1.17433 0.81386 0.74913 0.58171 0.93087 0.93795 0.76818 0.15466 0.23581 0.25838 1.17435 0.81389 0.75105 0.57903 0.92902 0.94749 0.75165 0.19757 0.25649 0.22642 1.17414 0.81427 0.72149 0.73243 0.88777 0.94393 0.92361 0.16092 0.22666 0.25211 1.17415 0.81427 0.72317 0.72868 0.93249 0.89316 0.92490 0.24413 0.18460 0.22778 1.17415 0.81427 0.72335 0.72695 0.93137 0.89474 0.92435 0.25155 0.18955 0.21939 1.17456 0.81380 0.79441 0.30778 0.93071 0.87956 0.68490 0.08358 0.06986 0.15720 1.17417 0.81423 0.72768 0.71012 0.92525 0.90830 0.92187 0.24132 0.18214 0.20584 0.52134 0.22956 0.51251 0.20825 0.50946 0.24403 0.51383 0.24306 0.51296 0.25323 0.51142 0.25802 0.51142 0.25748 0.51490 0.24902 0.51165 0.25878 0.51135 0.25747 0.51378 0.24225 0.50883 0.24842 0.50829 0.25389 0.50664 0.23429 3.2948 2.4229 -0.7155 4.1518 -72.6317 -67.9601 -74.0007 -8.6641 2.3554 1.5308 -1.1009 3.5707 -2.4698 -8.6641 2.3554 1.5308 18.1183 -7.7092 -10.7068 4.4602 24.9702 -11.7124 -3.5917 -1.9244 -4.7726 -4.4781 -2145.1723 -993.4738 -114.4850 -70.0339 69.5853 9.4853 6.9189 40.4387 1.5035 -538.3539 -362.0239 -191.3331 15.6538 12.8867 4.1867 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 0 148.1171 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100060 0.000000 4.876517 1.429930 0.000000 4.248309 1.430820 2.473142 0.000000 2.411179 2.854625 2.465575 2.470148 0.000000 3.703445 2.457780 1.412703 2.837304 1.417742 0.000000 2.837160 2.451957 2.827945 1.411156 1.417984 2.438291 0.000000 6.592564 1.518852 2.543839 2.569365 4.373292 3.841648 3.853671 0.000000 6.224270 2.562176 1.519300 3.870856 3.849974 2.536216 4.347166 2.944506 0.000000 5.166015 2.577130 3.880567 1.521255 3.849405 4.358162 2.529325 3.013007 5.139224 0.000000 1.267915 4.354770 3.856010 3.824778 1.500814 2.561413 2.511528 5.873590 5.096801 5.036179 0.000000 2.426389 5.292441 4.421256 5.077975 2.608197 3.008787 3.897341 6.772250 5.324277 6.415729 1.527290 0.000000 4.054976 3.444185 2.164213 3.933143 2.184156 1.095892 3.436945 4.706892 2.716060 5.454047 2.796172 2.639083 0.000000 2.468767 3.453557 3.923432 2.184367 2.157253 3.419808 1.095828 4.749590 5.442494 2.739294 2.669970 4.189543 4.328195 0.000000 7.108920 2.178621 2.935701 3.230181 4.875721 4.243637 4.445369 1.108485 3.054872 3.640667 6.352311 7.173220 5.016252 5.342866 0.000000 6.927409 2.188637 3.468545 2.695421 4.910289 4.639747 4.097712 1.100553 4.025975 2.542113 6.378712 7.438190 5.593356 4.811879 1.780912 0.000000 7.173751 2.179880 2.783405 3.370833 4.880500 4.143330 4.549044 1.105692 2.738249 3.894557 6.359675 7.111047 4.862292 5.492985 1.774131 1.783009 0.000000 6.893897 2.868136 2.186252 4.223063 4.524929 3.298748 4.870213 2.861634 1.106625 5.333921 5.808861 6.085328 3.524705 5.948541 2.565327 3.951274 2.765321 0.000000 6.854450 2.913555 2.186024 4.255991 4.494314 3.258002 4.871148 2.960778 1.107478 5.388760 5.759762 6.010402 3.457659 5.949630 3.266607 3.958541 2.354126 1.775782 0.000000 6.266081 3.478116 2.175638 4.648054 4.041982 2.625681 4.847541 4.036223 1.103122 6.026339 5.047389 4.952027 2.337601 5.915874 4.098330 5.113479 3.817461 1.785151 1.783781 0.000000 5.868340 2.927179 4.269115 2.189157 4.503122 4.889173 3.259917 3.024742 5.388543 1.106832 5.714606 7.054816 5.965676 3.491078 3.836838 2.313344 3.684529 5.637522 5.411699 6.337217 0.000000 5.908505 2.900284 4.247924 2.189337 4.520433 4.886785 3.283678 2.965208 5.353879 1.106237 5.744261 7.081126 5.962068 3.531017 3.287357 2.395079 3.976268 5.318627 5.666021 6.291286 1.779909 0.000000 4.801527 3.483408 4.643317 2.170413 4.022212 4.840062 2.604855 4.100595 6.015746 1.102630 4.945798 6.426137 5.915348 2.347234 4.695097 3.633811 4.970223 6.269362 6.323288 6.817563 1.781960 1.783322 0.000000 3.158399 5.314597 4.318721 5.279731 2.905659 2.978072 4.236534 6.732961 5.048885 6.672644 2.184055 1.105994 2.427832 4.660997 7.216286 7.444151 6.902296 5.938244 5.582871 4.593526 7.167628 7.406277 6.788617 0.000000 3.157356 5.322654 4.322565 5.287390 2.909071 2.978427 4.242372 6.739551 5.050010 6.680285 2.184391 1.106041 2.420210 4.666120 6.976165 7.500127 7.100635 5.678223 5.870686 4.566857 7.397890 7.201706 6.786171 1.783068 0.000000 2.522892 6.301611 5.501425 5.947477 3.515576 4.089498 4.663528 7.800323 6.424124 7.189259 2.153101 1.100489 3.731247 4.737923 8.211995 8.413900 8.167788 7.176517 7.099267 6.026654 7.845549 7.879021 7.062510 1.797883 1.797685 0.000000 1.4465686 0.6460639 0.4516928 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= 145 145 145 145 146 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 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= 5050 NPrTT= 25494 LenC2= 4785 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.47D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.833040721351 -501.890287889174 -0.057247167823 -502.047961954699 -0.157674065525 -501.407124143686 0.640837811013 -502.054183548151 -0.647059404465 -502.124317349532 -0.070133801381 -502.124589351616 -0.000272002084 -502.124728407518 -0.000139055902 -502.124736979577 -0.000008572059 -502.124828723825 -0.000091744248 -502.124828642131 0.000000081694 -502.124829035610 -0.000000393479 -502.124829092412 -0.000000056802 -502.124829109934 -0.000000017522 -502.124829111130 -0.000000001197 -502.124829111201 -0.000000000070 -502.124829111201 0.000000000000 -502.124829111 17 5.001751679287e+02 -2.512330022593e+03 8.378770908910e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29625451e+00 9.53223106e-01 -2.81512907e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034780402 -0.067600872 0.016778700 -0.000649288 0.001437762 -0.001848717 -0.003368380 0.005943059 0.000583188 -0.006503270 -0.006663651 0.000277017 -0.012423642 -0.001819654 0.000842341 -0.000072013 0.003667038 -0.000984179 0.001796373 -0.007075816 0.000975260 0.009777428 -0.000486694 -0.003377980 0.005281237 0.007778973 0.000605129 0.004971413 -0.009127198 -0.000134505 0.031441746 0.053140652 -0.013945292 -0.013348312 0.010178893 -0.003678553 -0.001690605 0.004043214 0.000023908 -0.001331783 -0.000202111 0.000095874 0.003907437 0.000976214 0.004399213 0.000192919 -0.003447779 0.000261820 0.000735701 0.003981952 -0.000252558 0.004655729 0.000992017 0.002169595 0.004060460 0.001736653 -0.003383134 -0.004099654 0.001288600 0.000268169 0.004201952 -0.001413454 -0.003404477 0.004734665 -0.000822959 0.002212129 -0.003557718 -0.000520749 0.000139815 0.003681607 0.002824794 -0.003634851 0.002585406 0.004437963 0.003753471 -0.000199004 -0.003246848 0.001258618 0.067600872 0.012065861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.132884146795 -502.132912638040 -0.000028491245 -502.133055987873 -0.000143349832 -502.133056016136 -0.000000028264 -502.133056162181 -0.000000146045 -502.133056249552 -0.000000087370 -502.133056267669 -0.000000018117 -502.133056268221 -0.000000000552 -502.133056268302 -0.000000000081 -502.133056268305 -0.000000000003 -502.133056268301 0.000000000005 -502.133056268 11 4.995051067942e+02 -2.494606973791e+03 8.294177568241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.743625 -9.982341 -9.921303 -9.918963 -9.917829 -9.911822 -9.908711 -9.900828 -9.898693 -9.898450 -9.894074 -9.894041 -0.937575 -0.789465 -0.718622 -0.713678 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1.112422 1.118998 1.136448 1.156694 1.170894 1.204872 1.221546 1.274309 1.314693 1.356587 1.380450 1.433997 1.666129 22.303154 22.505803 22.585194 22.597091 22.616974 22.636307 22.646831 22.651040 22.702470 22.733417 22.819597 41.549160 29.117330 15.956857 15.955253 15.954942 15.955367 15.953426 15.953275 15.953255 15.955762 15.955573 15.955739 15.954686 2.619538 1.482826 1.547918 1.490762 1.456513 1.429009 1.503553 1.445404 1.574148 1.449727 1.487854 1.165968 1.314274 0.893278 1.431810 1.004378 1.271343 0.940277 1.476603 1.284160 1.087864 1.068644 1.325108 1.452377 1.328660 1.209879 1.562417 1.498988 1.453919 1.206091 1.322441 2.345354 1.750742 1.436049 1.707556 1.077325 1.142640 1.065880 1.628029 1.033628 1.042592 1.001363 1.013493 1.108007 1.018891 1.138504 1.065477 0.923508 1.076806 1.233004 1.189485 1.268545 1.124720 1.371172 1.093607 1.504953 1.196902 1.723415 1.190835 1.509545 1.557217 1.364901 1.167886 1.598835 1.563748 1.304292 1.843747 1.969190 1.348290 1.890618 1.565121 2.164831 2.577870 2.150647 1.475936 1.969487 1.860580 2.061800 2.495853 1.582340 2.507624 2.033577 1.571461 2.965609 1.953455 1.575201 1.608996 2.167293 2.768497 2.553608 3.176241 2.081021 2.325780 2.396706 2.338039 2.632993 2.180865 3.029689 2.860176 3.022070 2.918244 2.919361 2.782810 2.864989 2.577355 2.919508 2.529845 2.968950 2.618358 2.801412 2.773185 2.705713 2.661479 3.010666 2.651972 2.708975 2.814267 2.744598 2.693528 2.645185 2.745256 2.678058 2.929229 5.129187 57.414070 57.416096 57.407676 57.409945 57.393655 57.391066 57.392764 57.396708 57.389612 57.398231 57.386091 105.844885 4.995051067942D+02 PT2027S 2018-03-30T05:38:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.193304 0.158533 0.386764 0.373834 0.353726 -0.604869 -0.626966 -0.837319 -0.847319 -0.849666 0.103635 -0.810911 0.249098 0.279234 0.246511 0.243109 0.233810 0.230562 0.231099 0.236083 0.229574 0.231179 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13254 0.85916 0.97603 0.86822 1.28701 1.12349 0.95233 0.40237 0.27126 0.36003 1.17442 0.81384 0.75275 0.46399 0.89449 0.91676 0.75571 -0.05728 -0.08508 0.20910 1.17439 0.81389 0.75389 0.39821 0.91762 0.89788 0.76437 -0.13782 -0.17182 0.20880 1.17441 0.81391 0.75378 0.41221 0.91813 0.89750 0.75948 -0.12341 -0.16917 0.22062 1.17436 0.81390 0.75330 0.44617 0.89828 0.92424 0.78631 -0.08489 -0.28677 0.22961 1.17437 0.81387 0.74874 0.60040 0.92468 0.93209 0.75995 0.14007 0.22708 0.26099 1.17438 0.81391 0.75183 0.58690 0.92471 0.94482 0.74208 0.18164 0.24777 0.22630 1.17417 0.81428 0.72039 0.74587 0.87691 0.94092 0.91880 0.16149 0.24200 0.23759 1.17419 0.81429 0.72205 0.73799 0.92700 0.88353 0.92097 0.23415 0.18188 0.22970 1.17419 0.81428 0.72221 0.73537 0.92620 0.88415 0.92099 0.25437 0.19093 0.21789 1.17466 0.81383 0.79264 0.35222 0.91599 0.87425 0.65765 0.07712 0.05774 0.18099 1.17420 0.81426 0.72625 0.71884 0.92264 0.89540 0.91835 0.23793 0.18119 0.20262 0.51824 0.23714 0.51064 0.20907 0.50641 0.25520 0.51330 0.23624 0.50900 0.26150 0.50845 0.26457 0.50796 0.26251 0.51236 0.25581 0.50834 0.26149 0.50858 0.26085 0.51196 0.24659 0.50521 0.25795 0.50521 0.25830 0.50609 0.23437 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.232449 0.161298 0.380586 0.342538 0.345477 -0.582244 -0.594337 -0.832423 -0.825756 -0.840599 0.102916 -0.791664 0.244618 0.280289 0.238393 0.250460 0.229501 0.226980 0.229529 0.231833 0.230166 0.230564 0.241457 0.236838 0.236492 0.259537 0.00000 1.41692287e+00 1.04701337e+00 -1.27820082e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6015 2.6612 -0.0325 4.4781 -73.3086 -68.1377 -74.0791 -9.3986 0.0747 0.2443 -1.4668 3.7041 -2.2373 -9.3986 0.0747 0.2443 25.2793 -5.7225 -0.7482 7.5260 28.9431 -0.5328 -4.5547 -1.5375 -0.9246 -0.5774 -2214.3061 -1028.9137 -104.7940 -82.5076 22.2609 3.6277 -3.1632 19.5743 -3.8085 -556.8015 -367.4736 -194.6319 1.1238 4.4370 6.8183 0 -502.1330563 3.794E-9 8.332E-6 -1.090535,2.7538898,-1.6633547,-6.9875999,0.0555056,0.1816678 C01 [X(C11H14O1)] 1.4169229 1.0470134 -0.012782 @ -0.000015040 -0.000024608 0.000007360 -0.000009177 -0.000002061 0.000001836 -0.000002683 -0.000001113 -0.000009361 0.000005536 0.000000441 0.000000372 0.000021189 0.000011636 0.000004960 -0.000005207 -0.000005665 0.000001229 -0.000005164 0.000001473 -0.000013921 0.000017528 -0.000011570 -0.000016425 -0.000001052 0.000018465 -0.000002144 0.000008090 -0.000002135 0.000008044 -0.000000628 0.000009112 0.000000644 -0.000021562 0.000018483 0.000006981 0.000000549 0.000001303 0.000001620 0.000004620 -0.000000845 0.000004376 -0.000000754 0.000007460 0.000002509 -0.000004468 -0.000009229 -0.000004566 -0.000004199 0.000004680 -0.000000865 0.000000339 -0.000001769 0.000004141 -0.000001382 0.000000979 0.000002891 -0.000005606 -0.000002462 -0.000002305 0.000001371 0.000004505 -0.000011308 0.000010958 0.000005438 -0.000009990 -0.000001140 0.000003343 0.000001582 0.000009157 -0.000011367 0.000004339 0.000000662 -0.000009824 0.000007228 -0.000001937 -0.000004673 0.000010772 148.1171 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000284151 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000284151-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 000284151 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000060 0.000019 0.054149 0.011955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.156448e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.5510589800 148 344 148 44 44 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 0 148.1171 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100059 0.000000 4.876517 1.429929 0.000000 4.248310 1.430820 2.473142 0.000000 2.411179 2.854625 2.465575 2.470148 0.000000 3.703444 2.457780 1.412704 2.837305 1.417742 0.000000 2.837160 2.451957 2.827945 1.411156 1.417983 2.438292 0.000000 6.592564 1.518852 2.543839 2.569365 4.373292 3.841649 3.853671 0.000000 6.224269 2.562176 1.519300 3.870856 3.849974 2.536216 4.347166 2.944505 0.000000 5.166015 2.577130 3.880567 1.521255 3.849405 4.358162 2.529325 3.013007 5.139224 0.000000 1.267915 4.354770 3.856010 3.824779 1.500814 2.561413 2.511529 5.873590 5.096801 5.036179 0.000000 2.426389 5.292441 4.421257 5.077975 2.608198 3.008787 3.897342 6.772250 5.324278 6.415730 1.527290 0.000000 4.054975 3.444185 2.164213 3.933143 2.184156 1.095891 3.436945 4.706891 2.716060 5.454047 2.796171 2.639084 0.000000 2.468767 3.453556 3.923431 2.184367 2.157252 3.419807 1.095828 4.749590 5.442493 2.739294 2.669970 4.189543 4.328194 0.000000 7.108920 2.178620 2.935700 3.230181 4.875721 4.243637 4.445369 1.108485 3.054871 3.640667 6.352311 7.173220 5.016251 5.342865 0.000000 6.927409 2.188637 3.468545 2.695421 4.910289 4.639748 4.097712 1.100553 4.025975 2.542113 6.378712 7.438191 5.593356 4.811879 1.780912 0.000000 7.173751 2.179880 2.783404 3.370833 4.880500 4.143331 4.549044 1.105691 2.738249 3.894556 6.359675 7.111047 4.862292 5.492985 1.774130 1.783009 0.000000 6.893896 2.868135 2.186252 4.223063 4.524929 3.298747 4.870213 2.861634 1.106626 5.333921 5.808861 6.085328 3.524704 5.948540 2.565327 3.951274 2.765321 0.000000 6.854449 2.913555 2.186023 4.255991 4.494314 3.258002 4.871148 2.960778 1.107478 5.388760 5.759761 6.010402 3.457658 5.949629 3.266606 3.958541 2.354127 1.775783 0.000000 6.266081 3.478116 2.175637 4.648054 4.041982 2.625680 4.847540 4.036223 1.103122 6.026339 5.047389 4.952027 2.337600 5.915873 4.098329 5.113479 3.817461 1.785151 1.783780 0.000000 5.868340 2.927180 4.269115 2.189157 4.503121 4.889173 3.259916 3.024742 5.388543 1.106832 5.714606 7.054816 5.965676 3.491078 3.836838 2.313344 3.684530 5.637523 5.411699 6.337217 0.000000 5.908505 2.900284 4.247924 2.189336 4.520432 4.886784 3.283677 2.965208 5.353878 1.106237 5.744260 7.081126 5.962068 3.531016 3.287357 2.395079 3.976267 5.318627 5.666021 6.291286 1.779908 0.000000 4.801527 3.483408 4.643317 2.170413 4.022211 4.840063 2.604855 4.100595 6.015746 1.102630 4.945799 6.426137 5.915348 2.347234 4.695097 3.633811 4.970223 6.269361 6.323288 6.817563 1.781959 1.783321 0.000000 3.158398 5.314597 4.318721 5.279731 2.905659 2.978072 4.236534 6.732961 5.048885 6.672645 2.184054 1.105994 2.427832 4.660996 7.216286 7.444151 6.902296 5.938244 5.582871 4.593526 7.167628 7.406276 6.788618 0.000000 3.157356 5.322654 4.322566 5.287391 2.909072 2.978427 4.242372 6.739552 5.050011 6.680286 2.184391 1.106041 2.420211 4.666121 6.976166 7.500128 7.100636 5.678223 5.870686 4.566857 7.397891 7.201706 6.786172 1.783068 0.000000 2.522891 6.301611 5.501425 5.947477 3.515577 4.089498 4.663528 7.800323 6.424125 7.189259 2.153101 1.100489 3.731247 4.737923 8.211995 8.413900 8.167788 7.176516 7.099267 6.026654 7.845548 7.879020 7.062510 1.797883 1.797686 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:9,10,8,12,6,7,3,4,2,11,5,1/E:(1,2)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:26O1C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHH/rB:;s2;s2;;s3s5;s4s5;s2;s3;s4;s1s5;s11;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4465687 0.6460639 0.4516928 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= 5050 NPrTT= 25494 LenC2= 4785 LenP2D= 16521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.47D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.852618364206 -501.876408644227 -0.023790280021 -502.031199628596 -0.154790984369 -501.549583440956 0.481616187641 -502.091011037019 -0.541427596063 -502.132548802923 -0.041537765904 -502.132829729368 -0.000280926445 -502.132871092790 -0.000041363422 -502.132882753036 -0.000011660246 -502.133053070934 -0.000170317899 -502.133052557404 0.000000513530 -502.133053372699 -0.000000815295 -502.133053365569 0.000000007130 -502.133053409090 -0.000000043521 -502.133053410732 -0.000000001643 -502.133053410801 -0.000000000068 -502.133053410811 -0.000000000011 -502.133053410807 0.000000000005 -502.133053411 18 4.995051515795e+02 -2.494607092635e+03 8.294178286646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 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= 5.65D-15 1.23D-09 XBig12= 3.75D+02 1.33D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 1.13D+02 1.91D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.77D-01 6.19D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 8.64D-05 1.13D-03. 44 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 5.14D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 3.19D-13 6.97D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 2.87D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.443 2.835 136.353 0.290 -0.056 67.840 311.395 27.538 265.021 0.459 -0.111 108.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.300S 2018-03-30T05:42:15.000+02:00 -18.74362 -9.98234 -9.92130 -9.91896 -9.91783 -9.91182 -9.90871 -9.90083 -9.89869 -9.89845 -9.89407 -9.89404 -0.93757 -0.78947 -0.71862 -0.71368 -0.67008 -0.65055 -0.61838 -0.61245 -0.54645 -0.52115 -0.47554 -0.44224 -0.43552 -0.39800 -0.39622 -0.38920 -0.37727 -0.37116 -0.36413 -0.36318 -0.35824 -0.35630 -0.34232 -0.33565 -0.32804 -0.32150 -0.30168 -0.29422 -0.29163 -0.21914 -0.21607 -0.19336 -0.08604 -0.03408 -0.00080 0.07263 0.08357 0.09601 0.10166 0.10843 0.11702 0.12633 0.13346 0.13545 0.14039 0.14666 0.15425 0.16106 0.16440 0.16993 0.18022 0.19185 0.20011 0.21092 0.22577 0.23116 0.23295 0.25215 0.25917 0.26934 0.27062 0.27744 0.28291 0.29215 0.30232 0.30714 0.31209 0.33582 0.34305 0.35106 0.36646 0.37884 0.38462 0.39471 0.40588 0.42193 0.42307 0.43834 0.44236 0.44717 0.45771 0.46279 0.46632 0.50101 0.51100 0.51767 0.55359 0.58431 0.60325 0.62222 0.64390 0.66469 0.73403 0.75594 0.75985 0.76931 0.79195 0.86088 0.86585 0.88502 0.90431 0.93123 0.96315 0.98834 1.00649 1.04801 1.06215 1.06454 1.08108 1.08832 1.09994 1.11243 1.11900 1.13645 1.15670 1.17090 1.20487 1.22154 1.27431 1.31470 1.35659 1.38045 1.43400 1.66613 22.30316 22.50581 22.58519 22.59709 22.61698 22.63631 22.64683 22.65104 22.70247 22.73342 22.81960 41.54916 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.232448 0.161308 0.380572 0.342598 0.345519 -0.582323 -0.594337 -0.832402 -0.825790 -0.840604 0.102919 -0.791658 0.244635 0.280290 0.238377 0.250453 0.229492 0.226988 0.229538 0.231837 0.230161 0.230564 0.241451 0.236836 0.236491 0.259534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.232448 0.161308 0.380572 0.342598 0.345519 -0.337688 -0.314047 -0.114081 -0.137428 -0.138428 0.102919 -0.058797 0.00000 1.39637784e+00 1.07438458e+00 5.95884110e-03 1.69443345e+02 2.83452704e+00 1.36352516e+02 2.89879427e-01 -5.61087009e-02 6.78396271e+01 -9.3411 -0.9188 -0.0009 -0.0008 -0.0007 14.2675 47.6306 60.4010 93.7565 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 47.1204 60.3349 93.7408 143.5234 150.7496 165.6639 167.1815 183.4597 236.1158 287.7757 301.7854 333.0735 345.1666 383.8292 492.0418 498.2887 517.8449 536.3882 540.6708 593.9760 637.3470 708.7969 733.3540 887.0327 889.0784 908.0554 929.7646 966.6026 996.7812 1002.5159 1017.4727 1027.9104 1046.0725 1056.7333 1079.8231 1101.5949 1186.2314 1229.6144 1259.3990 1322.8568 1369.4620 1374.8569 1392.6371 1398.7184 1406.4259 1414.5621 1438.6911 1448.6728 1460.0199 1463.6385 1472.1026 1479.3434 1480.4205 1488.3934 1496.7802 1570.8566 1598.7791 1617.9082 2969.9258 2972.7089 2974.6514 2985.1676 3041.8409 3046.8647 3050.0254 3069.8912 3083.2485 3088.8870 3106.9534 3124.0007 3134.7803 3141.8724 1.0364 4.0826 3.0981 2.4395 1.0294 2.4731 1.4547 1.0938 2.6282 2.8071 3.3550 2.9583 2.8886 4.3786 4.0239 3.2455 3.0038 3.6661 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