Gaussian 09 GINC-KIMIK2133 CBGUSER 000033372 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25819.inp" -scrdir="/scratch/" chk=000033372.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033372 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 6 7 17 4 34 17 33 6 10 13 11 8 18 19 14 20 21 10 12 15 22 12 23 24 25 26 27 28 29 30 16 31 17 32 1.3624 1.4262 1.2267 1.4017 0.9724 1.3716 1.0138 1.3949 1.395 1.493 1.3949 1.521 1.0978 1.096 1.518 1.0968 1.0966 1.3949 1.3948 1.4544 1.088 1.3949 1.0866 1.086 1.0951 1.0951 1.0951 1.0947 1.0946 1.0947 1.352 1.088 1.4892 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 4 3 3 17 6 6 10 1 1 5 1 1 1 8 8 18 7 7 7 14 14 20 10 10 12 5 5 9 6 6 12 9 9 11 5 5 5 25 25 26 8 8 8 28 28 29 9 9 16 15 15 17 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 34 17 33 33 10 13 13 5 11 11 8 18 19 18 19 19 14 20 21 20 21 21 12 15 15 9 22 22 12 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 4 16 16 117.0322 100.1693 115.8045 116.8608 127.0687 119.9946 120.7109 119.2944 120.7577 119.2443 119.998 108.8666 110.7082 108.8076 109.5752 110.2036 108.6716 111.8401 109.5749 109.6087 109.8035 109.8966 105.945 120.0107 120.0188 119.9705 119.9965 119.8747 120.1288 120.009 120.8137 119.1724 119.9912 122.6149 117.3794 110.3164 110.2834 112.0085 109.1175 107.4895 107.5174 111.0181 110.2819 111.0008 108.0538 108.3053 108.0731 125.262 115.3988 119.336 120.6166 122.4732 116.8949 125.5481 122.7768 111.6744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 34 34 3 3 33 33 10 10 13 13 6 6 13 13 6 6 6 10 10 10 1 1 5 5 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 12 12 15 15 10 10 15 15 10 10 12 12 6 6 23 23 9 9 31 31 15 15 32 32 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 6 6 7 7 7 4 4 17 17 17 17 6 6 6 6 10 10 10 10 13 13 13 13 13 13 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 5 11 8 18 19 17 33 2 16 2 16 1 11 1 11 9 22 9 22 25 26 27 25 26 27 12 23 12 23 14 20 21 14 20 21 14 20 21 28 29 30 28 29 30 28 29 30 5 22 5 22 11 24 11 24 16 31 16 31 9 24 9 24 17 32 17 32 2 4 2 4 -120.0131 59.9902 150.8497 30.3387 -89.0223 96.7399 -88.7595 0.0017 179.7114 -173.8472 5.8625 179.9995 -0.0038 -0.0446 179.9521 -0.0006 -179.9081 -179.9571 0.1354 -59.809 60.7985 -179.4988 120.1472 -119.2453 0.4574 -179.9929 0.8115 0.0104 -179.1853 -179.3759 -57.3774 58.484 -58.1693 63.8291 179.6905 61.3633 -176.6383 -60.7769 60.3649 -179.9037 -60.1593 -61.5023 58.2291 177.9735 -177.6601 -57.9286 61.8158 -0.0015 179.9058 -179.999 -0.0918 0.008 178.5825 -179.9944 -1.42 159.9927 -19.3452 -20.0049 160.6573 -0.0125 -178.6603 179.1964 0.5486 -179.5394 -1.009 -0.2255 178.3049 -0.9513 179.3296 -179.5611 0.7198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7745 LenP2D= 24920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.83D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00420 0.00526 0.00726 0.00866 0.00901 0.01380 0.01470 0.01621 0.01828 0.01873 0.01911 0.02047 0.02123 0.02156 0.02157 0.02159 0.02163 0.02193 0.02233 0.02596 0.02759 0.03774 0.04959 0.05261 0.05531 0.05560 0.05650 0.05767 0.07217 0.07319 0.08227 0.11192 0.12072 0.13594 0.14345 0.15700 0.15991 0.15995 0.16000 0.16003 0.16003 0.16006 0.16010 0.16042 0.16063 0.16102 0.19167 0.21618 0.21956 0.22038 0.22311 0.22489 0.22557 0.23450 0.24163 0.24709 0.25018 0.25077 0.25191 0.26487 0.30282 0.30720 0.31930 0.33225 0.33540 0.33928 0.34057 0.34088 0.34159 0.34233 0.34254 0.34263 0.34280 0.34294 0.34593 0.35031 0.35096 0.35293 0.35449 0.35802 0.37934 0.39375 0.42306 0.42736 0.44344 0.45386 0.46297 0.46387 0.47366 0.47878 0.48569 0.51812 0.53382 0.54928 0.84987 RFO step: Lambda=-1.09277304D-07. 1 2 3 0.00126038 0.00000112 0.00000000 0.00002095 0.00002094 0.00002094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.64591 2.79178 2.43794 2.71005 1.92519 2.61261 1.92262 2.69869 2.65878 2.86131 2.68252 2.89190 2.09771 2.09769 2.91913 2.08969 2.08965 2.69815 2.68756 2.76653 2.07387 2.65684 2.06686 2.07027 2.08892 2.08900 2.08442 2.09037 2.08629 2.09038 2.59012 2.07843 2.77747 2.07492 2.06632 1.73693 2.04019 1.96711 2.27587 2.05427 2.09568 2.13323 2.01053 2.16413 2.10852 1.87136 1.91035 1.91084 1.93704 1.93657 1.89743 1.94556 1.90028 1.90003 1.92469 1.92491 1.86639 2.05371 2.07136 2.15811 2.14476 2.06844 2.06999 2.09378 2.10598 2.08343 2.11133 2.09818 2.07368 1.93890 1.93898 1.93750 1.85435 1.89577 1.89570 1.94423 1.93156 1.94420 1.87916 1.88273 1.87919 2.22951 2.03567 2.01801 2.10150 2.12749 2.05419 2.03747 2.20993 2.03578 -3.13847 0.00331 3.13695 1.03433 -1.04389 -0.00163 -3.14039 0.00178 -3.13942 3.13994 -0.00126 3.14041 -0.00137 -0.00098 3.14043 -0.00004 -3.14093 3.14134 0.00045 -1.02728 1.03301 -3.13875 2.11453 -2.10837 0.00306 -3.14039 0.00185 0.00140 -3.13955 3.13958 -1.01648 1.01234 -1.05801 1.06911 3.09793 1.05368 -3.10239 -1.07357 1.05124 3.14127 -1.05187 -1.06170 1.02833 3.11838 -3.11916 -1.02912 1.06092 0.00138 -3.14092 -3.13959 0.00130 -0.00134 3.13995 3.13959 -0.00230 3.13784 -0.00243 -0.00308 3.13984 -0.00001 -3.14130 3.14095 -0.00034 -3.14021 0.00058 0.00007 3.14086 0.00026 3.14141 -3.14056 0.00059 0.00005 -0.00009 0.00009 -0.00004 0.00004 0.00010 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00007 -0.00001 -0.00005 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00012 -0.00008 0.00007 0.00008 0.00029 0.00007 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00006 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00009 0.00000 0.00003 0.00008 -0.00001 0.00016 -0.00061 -0.00006 0.00005 0.00001 -0.00008 0.00000 0.00008 0.00004 0.00003 0.00005 -0.00003 -0.00004 -0.00006 -0.00006 -0.00001 0.00001 0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00004 0.00009 0.00002 -0.00010 0.00008 -0.00002 -0.00003 -0.00001 -0.00005 0.00006 0.00004 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00009 0.00019 -0.00010 -0.00024 -0.00021 0.00077 0.00076 0.00078 0.00022 -0.00028 -0.00010 0.00005 0.00047 0.00062 0.00031 0.00028 0.00024 0.00021 -0.00006 -0.00002 0.00001 0.00005 -0.00012 -0.00020 -0.00017 -0.00019 -0.00028 -0.00025 -0.00031 -0.00058 -0.00028 -0.00055 0.00084 0.00084 0.00089 0.00089 0.00088 0.00094 0.00078 0.00077 0.00083 -0.00023 -0.00023 -0.00022 -0.00020 -0.00020 -0.00019 -0.00026 -0.00026 -0.00025 -0.00016 -0.00020 -0.00016 -0.00020 0.00017 0.00029 0.00017 0.00029 0.00061 0.00049 0.00061 0.00049 0.00004 -0.00008 0.00032 0.00020 -0.00010 -0.00002 0.00001 0.00009 0.00053 0.00036 0.00045 0.00029 0.00006 -0.00016 0.00012 -0.00019 0.00002 0.00005 -0.00006 -0.00001 0.00000 -0.00003 -0.00008 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00011 0.00000 -0.00023 0.00003 -0.00006 0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00001 -0.00011 0.00012 0.00003 0.00015 -0.00007 -0.00011 0.00001 0.00000 -0.00012 -0.00001 0.00011 0.00003 -0.00005 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00007 0.00003 0.00004 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00007 0.00001 -0.00008 0.00006 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00024 0.00024 -0.00050 -0.00047 -0.00051 0.00011 0.00162 -0.00021 -0.00075 -0.00204 -0.00259 -0.00005 -0.00005 0.00000 0.00000 0.00011 0.00005 0.00006 0.00000 -0.00022 -0.00026 -0.00022 -0.00017 -0.00020 -0.00017 0.00001 0.00004 0.00000 0.00004 0.00065 0.00061 0.00071 0.00078 0.00075 0.00085 0.00071 0.00068 0.00077 0.00023 0.00023 0.00022 0.00029 0.00029 0.00028 0.00026 0.00026 0.00025 -0.00011 -0.00006 -0.00018 -0.00013 0.00006 0.00004 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-0.00196 0.00025 0.00023 0.00023 0.00021 0.00005 0.00003 0.00007 0.00005 -0.00034 -0.00046 -0.00039 -0.00036 -0.00048 -0.00041 -0.00030 -0.00054 -0.00027 -0.00051 0.00149 0.00145 0.00160 0.00168 0.00163 0.00179 0.00149 0.00144 0.00160 0.00000 0.00000 0.00000 0.00009 0.00010 0.00009 -0.00001 0.00000 -0.00001 -0.00028 -0.00026 -0.00034 -0.00032 0.00023 0.00034 0.00030 0.00040 0.00106 0.00098 0.00099 0.00091 0.00004 -0.00007 0.00027 0.00017 0.00003 0.00003 0.00011 0.00011 0.00012 0.00056 0.00012 0.00056 2.64610 2.79151 2.43797 2.70993 1.92530 2.61295 1.92263 2.69867 2.65881 2.86125 2.68246 2.89196 2.09772 2.09771 2.91916 2.08966 2.08965 2.69815 2.68763 2.76643 2.07387 2.65679 2.06685 2.07027 2.08892 2.08900 2.08438 2.09037 2.08627 2.09037 2.59019 2.07844 2.77726 2.07492 2.06612 1.73705 2.04029 1.96748 2.27541 2.05414 2.09579 2.13325 2.01045 2.16402 2.10872 1.87143 1.91053 1.91082 1.93690 1.93655 1.89737 1.94539 1.90026 1.90015 1.92475 1.92485 1.86647 2.05370 2.07142 2.15806 2.14478 2.06842 2.06999 2.09366 2.10597 2.08356 2.11137 2.09805 2.07377 1.93889 1.93897 1.93751 1.85426 1.89582 1.89575 1.94417 1.93157 1.94416 1.87919 1.88279 1.87920 2.22960 2.03566 2.01793 2.10158 2.12746 2.05414 2.03737 2.21010 2.03571 -3.13846 0.00334 3.13722 1.03461 -1.04363 -0.00131 -3.13903 0.00147 -3.14012 3.13837 -0.00322 3.14066 -0.00114 -0.00074 3.14064 0.00001 -3.14090 3.14141 0.00050 -1.02762 1.03255 -3.13915 2.11417 -2.10885 0.00264 -3.14069 0.00131 0.00113 -3.14006 3.14108 -1.01503 1.01395 -1.05634 1.07074 3.09972 1.05517 -3.10094 -1.07197 1.05124 3.14128 -1.05186 -1.06161 1.02843 3.11847 -3.11916 -1.02913 1.06092 0.00110 -3.14118 -3.13993 0.00098 -0.00111 3.14029 3.13989 -0.00190 3.13890 -0.00144 -0.00209 3.14075 0.00003 -3.14137 3.14123 -0.00017 -3.14018 0.00061 0.00018 3.14096 0.00038 -3.14121 -3.14044 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.005454 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878678e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 6 7 17 4 34 17 33 6 10 13 11 8 18 19 14 20 21 10 12 15 22 12 23 24 25 26 27 28 29 30 16 31 17 32 1.4002 1.4773 1.2901 1.4341 1.0188 1.3825 1.0174 1.4281 1.407 1.5141 1.4195 1.5303 1.1101 1.11 1.5447 1.1058 1.1058 1.4278 1.4222 1.464 1.0974 1.4059 1.0937 1.0955 1.1054 1.1055 1.103 1.1062 1.104 1.1062 1.3706 1.0999 1.4698 1.098 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 4 3 3 17 6 6 10 1 1 5 1 1 1 8 8 18 7 7 7 14 14 20 10 10 12 5 5 9 6 6 12 9 9 11 5 5 5 25 25 26 8 8 8 28 28 29 9 9 16 15 15 17 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 34 17 33 33 10 13 13 5 11 11 8 18 19 18 19 19 14 20 21 20 21 21 12 15 15 9 22 22 12 23 23 11 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 4 16 16 118.3913 99.5189 116.8946 112.7073 130.3979 117.7011 120.0738 122.2251 115.195 123.9956 120.8094 107.2208 109.4553 109.4831 110.9844 110.9574 108.715 111.4725 108.8779 108.864 110.2764 110.2892 106.9362 117.6689 118.6804 123.6507 122.8855 118.5127 118.6018 119.9649 120.6636 119.3715 120.9701 120.217 118.8128 111.0909 111.0954 111.0105 106.2462 108.6197 108.6154 111.3964 110.6701 111.3945 107.668 107.8726 107.6695 127.7416 116.635 115.6233 120.4071 121.8963 117.6966 116.7384 126.6199 116.6417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 7 7 6 6 6 34 34 3 3 33 33 10 10 13 13 6 6 13 13 6 6 6 10 10 10 1 1 5 5 1 1 1 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 12 12 15 15 10 10 15 15 10 10 12 12 6 6 23 23 9 9 31 31 15 15 32 1 1 1 1 1 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 11 11 11 11 15 15 15 15 16 16 16 6 6 7 7 7 4 4 17 17 17 17 6 6 6 6 10 10 10 10 13 13 13 13 13 13 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 5 11 8 18 19 17 33 2 16 2 16 1 11 1 11 9 22 9 22 25 26 27 25 26 27 12 23 12 23 14 20 21 14 20 21 14 20 21 28 29 30 28 29 30 28 29 30 5 22 5 22 11 24 11 24 16 31 16 31 9 24 9 24 17 32 17 32 2 4 2 -179.8211 0.1896 179.7343 59.2627 -59.8108 -0.0933 -179.931 0.102 -179.8753 179.9054 -0.0719 179.9321 -0.0782 -0.056 179.9337 -0.0024 -179.9623 179.9854 0.0256 -58.859 59.1868 -179.8373 121.1534 -120.8007 0.1751 -179.9308 0.1059 0.0805 -179.8828 179.8849 -58.2398 58.0029 -60.6197 61.2555 177.4983 60.3712 -177.7536 -61.5108 60.2317 179.9818 -60.2674 -60.831 58.9192 178.67 -178.7145 -58.9644 60.7864 0.0788 -179.9614 -179.8851 0.0747 -0.0767 179.9061 179.8852 -0.132 179.785 -0.139 -0.1765 179.8994 -0.0003 -179.9834 179.9634 -0.0197 -179.9209 0.0332 0.0039 179.9579 0.015 -180.0103 -179.941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.450529 0.000000 10.118986 2.707876 0.000000 8.758652 2.311413 1.401701 0.000000 2.397042 6.487048 8.511708 7.250794 0.000000 1.362388 7.088152 8.798028 7.452833 1.394949 0.000000 1.426168 9.190542 10.617147 9.232204 3.463256 2.378277 0.000000 2.397984 10.531043 12.061049 10.686666 4.435288 3.610059 1.521011 0.000000 4.152026 4.298862 6.137018 4.860328 2.416085 2.789718 4.960676 6.287158 0.000000 3.665776 5.118571 7.250966 6.050770 1.394958 2.416065 4.633661 5.737647 1.394946 0.000000 2.378811 6.520728 7.905031 6.523346 2.416072 1.394919 2.965740 4.432001 2.415799 2.789731 0.000000 3.653899 5.161362 6.528287 5.156864 2.789972 2.416130 4.274569 5.735052 1.394788 2.416111 1.394861 0.000000 2.856377 7.520275 9.727095 8.527971 1.492952 2.510374 3.892546 4.375735 3.777468 2.492558 3.789231 4.282849 0.000000 3.754514 11.484182 12.804756 11.428895 5.708166 4.837835 2.517085 1.518004 7.348670 6.919781 5.433904 6.695250 5.711209 0.000000 5.606437 2.845014 4.807665 3.626375 3.747070 4.244142 6.376597 7.714578 1.454424 2.468039 3.746421 2.467303 4.959709 8.725101 0.000000 6.478505 2.387574 3.662066 2.368139 4.889857 5.144298 7.073219 8.495690 2.492743 3.712800 4.346440 2.960898 6.189623 9.367600 1.352015 0.000000 7.930165 1.226684 2.349477 1.371647 6.199004 6.582698 8.547807 9.954274 3.847083 4.915347 5.828336 4.438916 7.395554 10.819666 2.469133 1.489228 0.000000 2.084821 8.745049 10.092974 8.723231 3.403321 2.509659 1.097833 2.153517 4.672900 4.399080 2.963828 4.068552 3.926893 2.745527 6.009043 6.633961 8.078692 0.000000 2.059870 9.439352 10.656119 9.255791 4.164745 2.874008 1.096016 2.160135 5.285954 5.214059 3.002846 4.342580 4.803724 2.779704 6.661305 7.205845 8.693589 1.782389 0.000000 2.627989 10.464121 12.165347 10.823412 4.198351 3.711169 2.152721 1.096771 6.284656 5.521695 4.773106 5.970339 3.809109 2.152990 7.686493 8.580211 9.994102 2.507150 3.063865 0.000000 2.637086 11.062086 12.641922 11.262495 4.855658 3.987525 2.152991 1.096557 6.767419 6.207031 4.813890 6.174371 4.728866 2.154012 8.219354 9.038591 10.506078 3.060584 2.495842 1.751036 0.000000 4.547542 4.906776 7.277387 6.207959 2.154479 3.401289 5.533376 6.503500 2.157171 1.088046 3.877775 3.402982 2.691411 7.696353 2.687623 4.003520 4.957392 5.260886 6.203167 6.139107 6.979409 0.000000 2.629600 7.275610 8.387994 6.993865 3.406182 2.163200 2.860298 4.341245 3.394870 3.876218 1.086624 2.145695 4.671132 5.176345 4.611338 4.998802 6.469792 2.999929 2.498764 4.916680 4.643287 4.964261 0.000000 4.502826 5.033296 5.980966 4.595906 3.875013 3.381783 4.964198 6.472072 2.181236 3.417022 2.125653 1.086027 5.367942 7.307712 2.728758 2.713397 4.127918 4.744892 4.827229 6.825034 6.894785 4.323967 2.424035 0.000000 2.840219 8.193547 10.430373 9.226209 2.136195 2.817696 4.037508 4.346524 4.410702 3.212660 4.131885 4.778184 1.095059 5.797102 5.624358 6.868196 8.085059 4.352865 4.878599 3.818407 4.441988 3.449011 4.897507 5.835191 0.000000 2.852208 8.191689 10.289183 9.068134 2.135794 2.823746 3.531292 3.774187 4.406700 3.206989 4.136187 4.778225 1.095074 4.980742 5.617996 6.763813 8.001196 3.443902 4.565414 3.045127 4.282581 3.438887 4.908789 5.842337 1.784324 0.000000 3.937020 7.220628 9.588164 8.484321 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6.171926 1.406967 2.426323 4.897285 6.091912 1.427798 0.000000 2.489597 6.720636 8.183193 6.789056 2.476105 1.419528 2.898921 4.401083 2.461131 2.809313 0.000000 3.754429 5.369074 6.778958 5.390267 2.853207 2.446503 4.304486 5.800592 1.422193 2.438670 1.405940 0.000000 2.783230 7.601718 9.871659 8.728996 1.514139 2.549352 4.258117 4.873130 3.884293 2.558158 3.858657 4.367223 0.000000 3.812040 12.054560 13.477788 12.059711 6.195604 4.999670 2.541414 1.544736 7.693048 7.415562 5.350927 6.745667 6.397162 0.000000 5.706011 2.936722 4.864589 3.686951 3.802327 4.309571 6.609052 8.015290 1.463985 2.487610 3.823601 2.544278 5.042667 9.129192 0.000000 6.683058 2.467128 3.736294 2.427753 5.023543 5.290479 7.388480 8.866632 2.545263 3.793208 4.495559 3.092648 6.348056 9.837112 1.370635 0.000000 8.084504 1.290100 2.400369 1.382535 6.267669 6.685235 8.843975 10.310824 3.866019 4.938004 5.957309 4.557863 7.477815 11.303485 2.465389 1.469773 0.000000 2.123022 9.453242 10.855397 9.447525 4.086112 2.758478 1.110059 2.188796 5.166282 5.084714 2.842102 4.181723 4.765442 2.809871 6.561263 7.228737 8.685763 0.000000 2.123367 9.464120 10.868209 9.459519 4.090789 2.762759 1.110048 2.188447 5.174034 5.091206 2.847527 4.188750 4.768040 2.807452 6.570282 7.239225 8.696934 1.804211 0.000000 2.634319 11.134128 12.860939 11.496127 4.845026 3.968038 2.158659 1.105818 6.770119 6.178650 4.789505 6.145606 4.720236 2.189289 8.222493 9.144805 10.562438 2.519950 3.091754 0.000000 2.632128 11.141152 12.870152 11.504525 4.845915 3.968799 2.158464 1.105798 6.773929 6.181179 4.791575 6.149050 4.719002 2.189439 8.227573 9.151419 10.569807 3.091787 2.521004 1.777090 0.000000 4.543814 4.888291 7.274723 6.260307 2.158256 3.420486 5.863734 6.954954 2.177895 1.097443 3.906746 3.431161 2.756483 8.343760 2.675078 4.045058 4.927685 6.091570 6.098120 6.961463 6.964030 0.000000 2.768953 7.516929 8.731229 7.306237 3.469130 2.189735 2.577927 4.097812 3.445523 3.903028 1.093734 2.163640 4.737663 4.764799 4.704666 5.166084 6.633856 2.336375 2.339090 4.620264 4.621452 5.000451 0.000000 4.642639 5.273295 6.269298 4.840495 3.948629 3.432186 4.942598 6.471273 2.188862 3.441063 2.159057 1.095538 5.462536 7.233966 2.798039 2.824614 4.260329 4.687876 4.694586 6.885463 6.889216 4.348621 2.470388 0.000000 2.750273 8.305707 10.542719 9.383299 2.172357 2.859500 4.133058 4.549792 4.531574 3.292063 4.204054 4.870174 1.105409 6.068940 5.727711 7.000438 8.155545 4.865220 4.527394 4.523155 4.159249 3.533744 4.964864 5.942678 0.000000 2.753928 8.300051 10.536106 9.377853 2.172446 2.861776 4.135348 4.550193 4.530095 3.290176 4.206250 4.870724 1.105452 6.069883 5.724537 6.996477 8.150428 4.528092 4.869508 4.160652 4.520736 3.530281 4.968383 5.943589 1.768526 0.000000 3.874339 7.259782 9.674416 8.642508 2.169539 3.467645 5.351423 5.964681 4.091412 2.664719 4.644869 4.882253 1.103025 7.494005 4.996290 6.358001 7.322778 5.822900 5.825319 5.770736 5.769245 2.399754 5.613793 5.961831 1.793655 1.793642 0.000000 4.159794 12.061999 13.367378 11.944336 6.471705 5.211862 2.815110 2.203771 7.768542 7.612716 5.385638 6.737172 6.806684 1.106179 9.169758 9.791767 11.255793 2.629336 3.181458 2.555638 3.116002 8.578361 4.697113 7.129139 6.643144 6.402277 7.901141 0.000000 4.610334 13.043486 14.533593 13.120961 6.989602 5.894450 3.501471 2.192952 8.659055 8.274510 6.374459 7.777489 6.997102 1.104017 10.109425 10.869615 12.331456 3.819645 3.817895 2.531446 2.531918 9.147834 5.843485 8.307862 6.590207 6.590141 8.069663 1.784315 0.000000 4.158723 12.069136 13.376983 11.953158 6.472762 5.212901 2.815366 2.203751 7.772450 7.615245 5.388090 6.740961 6.806057 1.106184 9.174933 9.798631 11.263402 3.185247 2.626938 3.115884 2.555513 8.580883 4.698954 7.133471 6.399523 6.643588 7.900277 1.788392 1.784336 0.000000 6.227621 2.548836 4.910460 3.974050 4.062599 4.873144 7.288249 8.613719 2.190125 2.655999 4.651235 3.497391 5.054575 9.828938 1.099859 2.095753 2.604839 7.311798 7.320390 8.745282 8.749947 2.371012 5.616324 3.878853 5.777249 5.773501 4.767845 9.922939 10.761147 9.927626 0.000000 6.613454 3.404596 4.043151 2.613378 5.301775 5.271562 7.108210 8.626050 2.855823 4.256884 4.232037 2.863969 6.736394 9.452658 2.162092 1.098003 2.205904 6.863674 6.874636 8.977387 8.984564 4.738069 4.694305 2.227127 7.334503 7.330877 6.911775 9.341063 10.519577 9.348690 3.096614 0.000000 9.122381 3.254214 2.053828 1.017407 7.711212 7.776156 9.580275 11.105370 5.222757 6.536446 6.726953 5.371825 9.082420 11.860950 4.116965 2.754206 2.183972 9.283584 9.295959 11.464315 11.473231 6.779259 7.099790 4.644249 9.704745 9.699422 9.111332 11.693446 12.943143 11.702955 4.620139 2.508945 0.000000 10.298541 1.935426 1.018767 1.891491 8.383089 8.898411 11.083199 12.546356 6.059448 7.007329 8.196728 6.796184 9.485087 13.541354 4.614426 3.704365 2.239624 10.912984 10.925358 12.780191 12.788853 6.801146 8.854008 6.441919 10.174181 10.167499 9.184413 13.479439 14.570982 13.488362 4.438155 4.270612 2.785254 0.000000 1.3460466 0.1306885 0.1194848 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 7623 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.524390321851 -784.343717329845 0.180672992006 -784.751336222926 -0.407618893081 -784.874733238172 -0.123397015246 -784.907361424792 -0.032628186620 -784.910174502719 -0.002813077927 -784.910700273482 -0.000525770764 -784.910795137581 -0.000094864098 -784.910799074022 -0.000003936441 -784.910867059561 -0.000067985539 -784.910866111682 0.000000947879 -784.910867378636 -0.000001266954 -784.910867375999 0.000000002637 -784.910867408834 -0.000000032835 -784.910867410900 -0.000000002066 -784.910867411011 -0.000000000110 -784.910867411010 0.000000000001 -784.910867410993 0.000000000017 -784.910867411 18 7.823521362354e+02 -4.056403678670e+03 1.377156996726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56853540e+00 1.83112041e+00 8.97805149e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021232085 -0.030253547 -0.009864316 -0.028028497 -0.046387370 0.009146196 -0.017671308 0.011063761 -0.012270501 0.001779396 0.000804441 -0.000307489 0.002388739 -0.022503993 0.007766935 -0.016756231 0.010720392 -0.002828493 0.014218327 0.014613753 0.006514956 0.000727966 -0.005227663 -0.003565234 -0.024081105 0.003136649 0.001320726 0.002710005 -0.002278428 -0.003468390 -0.010664912 0.011670729 -0.003089528 0.013813418 0.015509754 -0.006963139 0.004700853 -0.005174962 0.001481602 0.003241833 0.003011671 0.001814534 0.005184721 -0.004264094 0.001175419 -0.012233509 0.001300420 0.000163891 0.047774397 0.026009527 -0.012906928 -0.005138542 0.002328968 0.005964457 0.001042658 0.010209164 -0.002886163 -0.002251770 -0.005663848 0.003252436 0.001601076 -0.001301107 -0.006457449 -0.001864528 -0.004194311 0.001956916 0.004591052 0.003956962 -0.002615734 -0.006908835 0.001560943 -0.001278902 0.007286138 -0.001706710 -0.002254028 0.008144600 -0.000142653 0.002616516 -0.004115977 -0.003124372 0.001851820 -0.002341817 0.002752187 0.006756481 0.006152635 -0.000126684 0.001916892 0.000991704 0.007052106 -0.002730714 -0.008147404 -0.004744657 0.002799880 0.006123093 0.008098679 -0.000797840 0.003473645 0.005203857 -0.004707286 -0.016973906 -0.001909565 0.022492479 0.047774397 0.011323401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.949804564800 -784.949838561554 -0.000033996754 -784.949836820437 0.000001741116 -784.949838938180 -0.000002117743 -784.949838948296 -0.000000010116 -784.949838957379 -0.000000009083 -784.949838957504 -0.000000000125 -784.949838957531 -0.000000000027 -784.949838957544 -0.000000000013 -784.949838958 9 7.811308895309e+02 -4.010629270010e+03 1.354862201766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078287. IVT= 146322 IEndB= 146322 NGot= 4160749568 MDV= 3941978742 LenX= 3941978742 LenY= 3941936685 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 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0.21838 0.30124 0.46519 1.13252 0.85923 0.96798 0.87508 1.22283 1.06114 1.09033 0.43463 0.28698 0.42280 1.13255 0.85919 0.96781 0.92855 0.88334 1.10668 1.37837 0.27232 0.29989 0.54696 1.15926 0.83104 0.83831 0.72423 0.82650 1.00159 1.21598 0.09615 0.19116 0.46726 1.17436 0.81391 0.75227 0.41096 0.92053 0.89248 0.77795 -0.12365 -0.13900 0.21259 1.17445 0.81387 0.77385 0.34549 0.75905 0.96263 0.80932 -0.00831 -0.04196 0.19706 1.17443 0.81415 0.74801 0.61633 0.86109 0.75541 0.96190 0.06116 0.07638 0.18511 1.17427 0.81425 0.72465 0.61740 0.84244 0.88702 0.93732 0.06282 0.12063 0.21391 1.17433 0.81396 0.75478 0.40667 0.90783 0.91510 0.79341 -0.12586 -0.37290 0.21302 1.17439 0.81392 0.75111 0.58409 0.92247 0.93009 0.75662 0.17977 0.20892 0.25368 1.17431 0.81407 0.74555 0.53362 0.92338 0.91940 0.79855 0.03210 0.13196 0.28599 1.17437 0.81396 0.74813 0.58256 0.92018 0.93234 0.76003 0.11554 0.11789 0.23954 1.17418 0.81431 0.72384 0.72514 0.92485 0.87747 0.93090 0.20680 0.17533 0.23525 1.17425 0.81441 0.72396 0.68580 0.90505 0.87900 0.92036 0.20512 0.15688 0.21199 1.17444 0.81392 0.76040 0.55511 0.91926 0.96066 0.71159 0.00286 0.14847 0.21890 1.17431 0.81407 0.74469 0.54458 0.88860 0.93289 0.81275 0.05093 0.11353 0.28293 1.17449 0.81407 0.78861 0.20899 0.91067 0.82343 0.77007 0.04627 -0.00200 0.17114 0.51408 0.28201 0.51409 0.28213 0.51185 0.26878 0.51184 0.26873 0.51536 0.24312 0.51670 0.23611 0.51766 0.26049 0.50653 0.25425 0.50652 0.25431 0.51141 0.27052 0.51024 0.27917 0.51036 0.26003 0.51024 0.27914 0.50954 0.22206 0.51495 0.27808 0.48919 0.18682 0.45554 0.16708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259558 -0.353520 -0.375653 -0.351469 0.307602 0.214558 -0.253954 -0.394701 0.519669 -0.575073 -0.358904 -0.404547 -0.788063 -0.676805 -0.265616 -0.359273 0.294244 0.203902 0.203780 0.219369 0.219428 0.241513 0.247187 0.221858 0.239220 0.239169 0.218069 0.210598 0.229615 0.210624 0.268398 0.206970 0.323986 0.377375 0.00000 2.37241904e+00 1.35547656e+00 1.84519864e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0301 3.4453 0.0469 6.9451 -113.7835 -90.0912 -105.5001 -2.9967 0.7532 -0.2858 -10.6586 13.0338 -2.3752 -2.9967 0.7532 -0.2858 229.2084 -6.9286 -43.8869 -14.2426 39.0602 -10.3305 -1.3787 -6.3636 -13.4286 1.5851 -10487.6110 -1049.1016 -158.1055 169.8114 -147.3353 -142.1775 10.8874 -155.4375 17.8345 -1781.8471 -1677.6198 -219.7302 15.2454 -46.4970 -6.8310 0 -784.949839 5.898E-9 4.105E-5 -7.924384,9.6902927,-1.7659087,-2.2279739,0.5599891,-0.212518 C01 [X(C13H17N1O3)] 2.372419 1.3554766 0.018452 @ 0.000109963 0.000046511 -0.000022400 -0.000055690 -0.000074057 0.000009721 0.000053483 0.000027730 -0.000026746 -0.000169324 0.000074355 -0.000003347 0.000050996 -0.000040016 0.000002794 -0.000134628 0.000053051 0.000011058 -0.000074078 -0.000056268 0.000022408 0.000007368 -0.000038447 0.000017823 -0.000054207 -0.000029195 0.000001284 0.000010381 0.000008459 -0.000011606 0.000033043 0.000007688 -0.000007714 0.000033453 -0.000000499 0.000003285 -0.000030330 0.000000333 0.000003116 0.000006670 0.000030205 -0.000000201 0.000075072 0.000004976 -0.000000875 -0.000092928 -0.000010831 -0.000029421 0.000206727 0.000038146 0.000010938 0.000012289 0.000015531 -0.000008305 -0.000005140 -0.000011630 -0.000007187 -0.000006718 0.000004879 -0.000009846 0.000010066 0.000017236 -0.000001546 0.000000688 0.000000571 0.000006258 -0.000001040 -0.000003242 0.000007576 -0.000006982 -0.000006997 0.000003231 0.000002919 0.000001484 0.000004253 0.000007259 0.000004878 -0.000005491 0.000007142 0.000009838 0.000002629 -0.000002965 -0.000006874 -0.000000317 -0.000008100 0.000003098 -0.000001860 -0.000003098 -0.000006869 0.000003727 -0.000002992 0.000001448 0.000006215 -0.000004462 -0.000005726 0.000001134 0.000034786 -0.000016801 0.000012598 -0.000009622 -0.000042966 0.000006815 218.1439999999999 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000033372 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11120.inp" -scrdir="/scratch/" chk=000033372-Freq.chk nprocshared=8 mem=31GB #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 000033372 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000043 0.025452 0.007833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.988856e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.6863738008 204 476 204 63 63 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.625870 0.000000 10.419337 2.614766 0.000000 9.076518 2.276119 1.434095 0.000000 2.387943 6.577413 8.666003 7.442933 0.000000 1.400154 7.235466 9.026173 7.693662 1.428086 0.000000 1.477347 9.542250 11.081781 9.684066 3.750323 2.471862 0.000000 2.421388 10.951366 12.578153 11.189557 4.796752 3.740967 1.530329 0.000000 4.244882 4.397731 6.241902 4.972302 2.489908 2.846817 5.162621 6.553913 0.000000 3.672336 5.179164 7.337414 6.171925 1.406968 2.426323 4.897285 6.091912 1.427798 0.000000 2.489597 6.720635 8.183192 6.789055 2.476105 1.419528 2.898920 4.401083 2.461131 2.809312 0.000000 3.754428 5.369074 6.778957 5.390266 2.853208 2.446503 4.304486 5.800592 1.422193 2.438670 1.405939 0.000000 2.783230 7.601718 9.871659 8.728996 1.514139 2.549352 4.258117 4.873131 3.884294 2.558158 3.858657 4.367223 0.000000 3.812040 12.054560 13.477787 12.059710 6.195603 4.999670 2.541414 1.544735 7.693048 7.415561 5.350927 6.745667 6.397162 0.000000 5.706011 2.936722 4.864588 3.686950 3.802328 4.309572 6.609052 8.015291 1.463985 2.487610 3.823601 2.544278 5.042667 9.129192 0.000000 6.683057 2.467128 3.736294 2.427752 5.023543 5.290479 7.388479 8.866632 2.545262 3.793208 4.495558 3.092648 6.348056 9.837112 1.370634 0.000000 8.084503 1.290100 2.400369 1.382535 6.267669 6.685235 8.843974 10.310824 3.866018 4.938004 5.957308 4.557863 7.477815 11.303484 2.465388 1.469773 0.000000 2.123021 9.453242 10.855397 9.447525 4.086112 2.758478 1.110059 2.188796 5.166282 5.084713 2.842102 4.181722 4.765442 2.809870 6.561263 7.228737 8.685762 0.000000 2.123367 9.464120 10.868209 9.459519 4.090789 2.762759 1.110048 2.188448 5.174034 5.091205 2.847527 4.188749 4.768040 2.807453 6.570282 7.239225 8.696934 1.804211 0.000000 2.634320 11.134129 12.860939 11.496127 4.845026 3.968038 2.158660 1.105818 6.770119 6.178650 4.789505 6.145607 4.720236 2.189289 8.222494 9.144806 10.562438 2.519951 3.091754 0.000000 2.632128 11.141151 12.870151 11.504524 4.845914 3.968798 2.158464 1.105798 6.773929 6.181178 4.791574 6.149050 4.719002 2.189439 8.227574 9.151418 10.569806 3.091786 2.521004 1.777090 0.000000 4.543814 4.888291 7.274723 6.260306 2.158256 3.420486 5.863734 6.954954 2.177895 1.097443 3.906746 3.431162 2.756483 8.343760 2.675078 4.045058 4.927684 6.091570 6.098120 6.961463 6.964030 0.000000 2.768953 7.516929 8.731229 7.306237 3.469130 2.189736 2.577926 4.097812 3.445524 3.903028 1.093735 2.163640 4.737663 4.764799 4.704667 5.166085 6.633856 2.336375 2.339089 4.620264 4.621452 5.000452 0.000000 4.642639 5.273295 6.269297 4.840495 3.948630 3.432187 4.942598 6.471274 2.188862 3.441062 2.159057 1.095538 5.462537 7.233966 2.798039 2.824614 4.260328 4.687876 4.694586 6.885463 6.889216 4.348621 2.470388 0.000000 2.750273 8.305707 10.542719 9.383299 2.172356 2.859500 4.133057 4.549792 4.531574 3.292063 4.204053 4.870174 1.105410 6.068939 5.727711 7.000437 8.155545 4.865219 4.527394 4.523155 4.159248 3.533744 4.964864 5.942678 0.000000 2.753929 8.300050 10.536106 9.377852 2.172445 2.861776 4.135348 4.550194 4.530095 3.290176 4.206249 4.870724 1.105451 6.069883 5.724537 6.996477 8.150427 4.528092 4.869508 4.160652 4.520737 3.530281 4.968383 5.943589 1.768527 0.000000 3.874339 7.259781 9.674416 8.642507 2.169538 3.467645 5.351423 5.964682 4.091412 2.664720 4.644868 4.882253 1.103025 7.494005 4.996290 6.358001 7.322777 5.822900 5.825319 5.770736 5.769244 2.399754 5.613793 5.961831 1.793656 1.793641 0.000000 4.159794 12.062000 13.367378 11.944336 6.471705 5.211863 2.815111 2.203771 7.768542 7.612716 5.385639 6.737172 6.806685 1.106179 9.169759 9.791767 11.255793 2.629337 3.181458 2.555639 3.116002 8.578362 4.697113 7.129139 6.643143 6.402278 7.901142 0.000000 4.610334 13.043486 14.533592 13.120960 6.989602 5.894449 3.501471 2.192952 8.659055 8.274509 6.374459 7.777489 6.997101 1.104017 10.109425 10.869614 12.331456 3.819645 3.817896 2.531445 2.531918 9.147834 5.843484 8.307862 6.590206 6.590141 8.069663 1.784315 0.000000 4.158723 12.069136 13.376982 11.953158 6.472762 5.212900 2.815366 2.203751 7.772450 7.615244 5.388090 6.740960 6.806057 1.106184 9.174933 9.798631 11.263401 3.185247 2.626938 3.115884 2.555513 8.580883 4.698953 7.133471 6.399522 6.643589 7.900277 1.788391 1.784337 0.000000 6.227620 2.548836 4.910460 3.974049 4.062600 4.873144 7.288248 8.613719 2.190124 2.655999 4.651234 3.497391 5.054575 9.828938 1.099859 2.095753 2.604839 7.311798 7.320389 8.745282 8.749946 2.371012 5.616324 3.878853 5.777249 5.773501 4.767845 9.922939 10.761146 9.927625 0.000000 6.613454 3.404596 4.043151 2.613378 5.301776 5.271562 7.108209 8.626049 2.855822 4.256884 4.232037 2.863969 6.736394 9.452658 2.162092 1.098003 2.205904 6.863674 6.874636 8.977387 8.984563 4.738069 4.694305 2.227126 7.334503 7.330876 6.911775 9.341063 10.519576 9.348690 3.096614 0.000000 9.122380 3.254214 2.053827 1.017407 7.711213 7.776157 9.580275 11.105370 5.222757 6.536446 6.726954 5.371825 9.082420 11.860950 4.116965 2.754206 2.183972 9.283584 9.295959 11.464316 11.473231 6.779260 7.099791 4.644249 9.704745 9.699422 9.111332 11.693446 12.943143 11.702955 4.620139 2.508946 0.000000 10.298540 1.935425 1.018767 1.891491 8.383090 8.898411 11.083198 12.546356 6.059447 7.007328 8.196728 6.796184 9.485087 13.541354 4.614425 3.704364 2.239624 10.912984 10.925358 12.780191 12.788853 6.801146 8.854008 6.441919 10.174180 10.167498 9.184413 13.479439 14.570982 13.488361 4.438155 4.270612 2.785254 0.000000 C13H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,13,8,12,15,11,16,7,10,5,9,6,17,4,2,3,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OO1ONC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s1s5;s1;s7;;s5s9;s6;s9s11;s5;s8;s9;s15;s2s4s16;s7;s7;s8;s8;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3460467 0.1306885 0.1194848 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= 9316 NPrTT= 47379 LenC2= 7623 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.01D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.596304826205 -784.434989978592 0.161314847613 -784.808274531380 -0.373284552788 -784.898011660238 -0.089737128858 -784.938834498369 -0.040822838130 -784.948945393517 -0.010110895148 -784.949858441997 -0.000913048480 -784.949941697399 -0.000083255403 -784.949956942547 -0.000015245147 -784.949831620017 0.000125322530 -784.949830989208 0.000000630808 -784.949832008343 -0.000001019135 -784.949832055403 -0.000000047060 -784.949832086142 -0.000000030739 -784.949832087896 -0.000000001754 -784.949832088313 -0.000000000417 -784.949832088378 -0.000000000065 -784.949832088389 -0.000000000011 -784.949832088 18 7.811309176980e+02 -4.010629395411e+03 1.354862271824e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078627. IVT= 146662 IEndB= 146662 NGot= 4160749568 MDV= 3941978402 LenX= 3941978402 LenY= 3941936345 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942045. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 1.16D+03 2.86D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 2.60D+02 2.88D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 1.23D+00 9.40D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 6.96D-04 3.08D-03. 65 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 8.57D-08 2.72D-05. 12 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 5.90D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 1.46D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.389 -20.660 164.059 0.129 0.140 82.158 634.339 -74.480 342.735 0.363 0.368 128.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1279.600S Tue May 2 18:45:37 2017 -18.80446 -18.80103 -18.73467 -14.07539 -10.00380 -9.97226 -9.96310 -9.92145 -9.91997 -9.91953 -9.91693 -9.91642 -9.91544 -9.91128 -9.90895 -9.89970 -9.89167 -1.00951 -0.97696 -0.92250 -0.79158 -0.78717 -0.73867 -0.72024 -0.70487 -0.67445 -0.63725 -0.62095 -0.59588 -0.56256 -0.56014 -0.53606 -0.50850 -0.48672 -0.47576 -0.47026 -0.44601 -0.43271 -0.42232 -0.40337 -0.39106 -0.38902 -0.38761 -0.37357 -0.36891 -0.36707 -0.35564 -0.33913 -0.33790 -0.33480 -0.33163 -0.32495 -0.31884 -0.31319 -0.30930 -0.30104 -0.28958 -0.28434 -0.24582 -0.22929 -0.21914 -0.19721 -0.18375 -0.08862 -0.04269 -0.01081 0.01261 0.03866 0.04337 0.05921 0.07213 0.08332 0.09475 0.09971 0.10543 0.10625 0.11131 0.11294 0.13705 0.14340 0.14399 0.14749 0.15939 0.16429 0.16527 0.17683 0.18002 0.18433 0.18767 0.20277 0.20967 0.21222 0.22292 0.23210 0.23888 0.24033 0.24421 0.25676 0.26485 0.26790 0.27681 0.27941 0.28537 0.29578 0.29727 0.30768 0.31520 0.32295 0.32408 0.33599 0.33729 0.34241 0.35851 0.36288 0.36680 0.37382 0.37723 0.38378 0.39471 0.40436 0.41155 0.42616 0.43427 0.43747 0.44593 0.44897 0.45333 0.47270 0.48801 0.50364 0.50818 0.53072 0.53140 0.54477 0.55882 0.56153 0.58082 0.61576 0.62971 0.63585 0.65112 0.67369 0.68109 0.69270 0.71914 0.76139 0.77716 0.78271 0.81712 0.81719 0.83392 0.85368 0.87869 0.87980 0.89071 0.91913 0.92495 0.93847 0.95151 0.96581 0.98483 0.99321 1.01019 1.02868 1.03454 1.06594 1.07142 1.07419 1.09431 1.09552 1.10254 1.11196 1.13215 1.17231 1.18529 1.20363 1.23966 1.29200 1.31375 1.31676 1.34219 1.36589 1.41861 1.45340 1.62392 1.68094 1.79489 22.27223 22.44386 22.48424 22.51395 22.56461 22.58215 22.62207 22.63804 22.64261 22.67062 22.73718 22.75251 22.79465 31.43429 41.45533 41.55167 41.55780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.259557 -0.353519 -0.375652 -0.351477 0.307576 0.214577 -0.253979 -0.394666 0.519666 -0.575077 -0.358884 -0.404546 -0.788033 -0.676801 -0.265638 -0.359266 0.294254 0.203908 0.203778 0.219359 0.219419 0.241516 0.247171 0.221864 0.239214 0.239163 0.218066 0.210595 0.229613 0.210619 0.268408 0.206964 0.323988 0.377375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.259557 -0.353519 0.001723 -0.027489 0.307576 0.214577 0.153707 0.044112 0.519666 -0.333561 -0.111713 -0.182682 -0.091590 -0.025974 0.002770 -0.152302 0.294254 0.00000 -2.37890819e+00 -1.34414214e+00 -1.10363845e-03 3.54389444e+02 -2.06603455e+01 1.64058612e+02 1.29261545e-01 1.39518495e-01 8.21577574e+01 -4.9826 -4.1723 -0.0010 -0.0004 0.0007 3.7140 28.2394 35.0853 49.1102 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1035 34.7071 49.1091 66.7534 77.6307 95.5937 95.8127 106.8181 146.3443 169.0524 180.3967 186.7906 219.9145 227.3395 235.2194 246.6324 295.7332 309.0783 320.5274 385.3054 387.1857 445.8340 461.4223 511.5232 541.9633 551.1719 572.7659 580.9198 685.1684 710.4618 744.3692 762.9902 768.1929 798.1844 809.5762 852.0764 895.5061 902.4223 902.6462 935.1915 938.5656 965.2495 977.9965 996.4049 998.1883 1024.8742 1049.7170 1052.8284 1124.9609 1135.8279 1140.4021 1169.7126 1195.1775 1221.1258 1230.5576 1244.8371 1280.7492 1286.7737 1303.2795 1308.2339 1311.4865 1362.6354 1374.7316 1389.6186 1398.2192 1401.9085 1418.6201 1456.5722 1469.3350 1471.6864 1475.4925 1479.7300 1482.3777 1489.2549 1503.6471 1561.0871 1578.8024 1615.9792 1640.9778 2949.9134 2980.0798 2984.6541 3005.9305 3009.1744 3054.5221 3062.9221 3082.6630 3086.1525 3094.2783 3102.0228 3114.2025 3120.8362 3136.3689 3156.5280 3164.3550 3622.1306 4.2032 5.1381 5.1946 4.2372 1.8390 3.1738 2.9246 1.3029 2.5594 3.4972 5.6247 3.0954 6.0439 1.1497 2.9698 2.7180 4.2749 5.3571 1.5600 3.5276 3.1989 2.8991 4.6729 5.2842 1.2805 4.3655 2.2779 6.0342 3.4589 6.8328 3.3871 5.6801 1.0883 4.7466 1.4658 1.7993 1.1474 1.4435 1.7726 3.3679 1.3788 5.4180 6.6417 1.6625 1.2168 4.4385 1.5392 2.8000 2.1537 2.1821 1.4399 1.5103 1.3809 1.9402 1.2666 2.6591 1.4237 1.1033 1.7992 1.4638 1.4548 2.3380 1.6112 2.6975 1.2518 1.3303 2.6831 1.0454 1.9890 1.3350 1.2309 1.1037 1.0411 1.1164 2.1701 2.5299 7.2890 5.7900 5.6090 1.0551 1.0364 1.0365 1.0601 1.1064 1.1017 1.0968 1.1031 1.0988 1.1004 1.0916 1.0886 1.0913 1.0875 1.0624 1.0949 1.0827 0.0020 0.0036 0.0074 0.0111 0.0065 0.0171 0.0158 0.0088 0.0323 0.0589 0.1078 0.0636 0.1722 0.0350 0.0968 0.0974 0.2203 0.3015 0.0944 0.3086 0.2825 0.3395 0.5862 0.8146 0.2216 0.7814 0.4403 1.1998 0.9567 2.0320 1.1057 1.9482 0.3784 1.7817 0.5660 0.7697 0.5421 0.6926 0.8509 1.7355 0.7156 2.9742 3.7429 0.9725 0.7143 2.7468 0.9993 1.8286 1.6059 1.6587 1.1033 1.2175 1.1622 1.7046 1.1300 2.4278 1.3759 1.0763 1.8006 1.4760 1.4742 2.5577 1.7940 3.0690 1.4419 1.5404 3.1814 1.3068 2.5301 1.7036 1.5789 1.4239 1.3479 1.4588 2.8908 3.6326 10.7047 8.9084 8.8990 5.4096 5.4229 5.4403 5.6437 5.9028 6.0563 6.0625 6.1759 6.1659 6.2074 6.1885 6.2204 6.2624 6.3029 6.2369 6.4597 8.3693 0.0771 5.2911 0.1832 0.7838 1.0982 3.2795 3.8834 3.1962 13.7410 0.6422 0.0670 38.5335 4.0322 0.0045 1.1653 5.2199 18.8614 15.1527 71.2762 4.0843 12.1130 3.5175 10.5208 14.9237 130.3976 7.5706 35.8213 24.7237 9.6153 2.6949 0.0377 11.9533 14.5094 3.1672 41.4581 34.3305 2.3730 1.1282 11.3599 7.9359 0.7847 102.4158 110.1873 2.9626 46.2510 173.9555 10.1072 8.1363 152.9703 17.8349 0.3124 4.7651 0.1182 60.8461 0.2740 362.1001 39.6471 0.0028 2.1149 106.0024 55.2120 60.1588 2.2084 108.8652 44.0974 13.5304 35.9808 13.7621 178.0650 18.3454 7.6419 1.4150 13.9783 53.4632 94.1432 88.0009 16.1518 155.5379 114.5349 35.3638 39.0354 28.7143 23.7348 24.6402 0.0794 16.0467 81.4400 43.2481 16.7722 0.7354 14.1056 17.2639 9.1551 35.0011 16.4295 93.5532 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.24 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.01 0.11 -0.06 -0.11 -0.11 0.06 -0.11 0.11 -0.06 0.24 -0.10 0.06 0.24 0.00 0.00 0.05 0.00 0.00 -0.31 0.00 0.00 -0.34 -0.01 0.08 0.13 0.01 -0.08 0.13 0.00 0.00 0.19 0.11 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