Gaussian 09 GINC-KIMIK2026 CBGUSER 000235475 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 281.60709999999983 0 1 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15775.inp" -scrdir="/scratch/" chk=000235475.chk nprocshared=4 mem=7GB #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 000235475 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 35 16 16 16 16 14 12 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 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R35 R36 R37 R38 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 19 19 19 20 20 20 14 17 19 18 20 17 18 7 8 9 10 11 14 21 22 15 23 24 12 25 13 26 16 18 16 17 27 28 29 30 31 32 33 34 35 36 37 38 1.7909 1.382 1.4532 1.3772 1.4538 1.2088 1.2102 1.4203 1.491 1.4914 1.4132 1.4162 1.5322 1.1149 1.1143 1.527 1.1142 1.116 1.399 1.0949 1.3955 1.0948 1.398 1.4895 1.4022 1.4882 1.1061 1.1066 1.0968 1.0961 1.098 1.096 1.0945 1.0949 1.0948 1.0945 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 17 18 7 7 8 6 6 10 6 6 6 14 14 21 6 6 6 15 15 23 7 7 12 7 7 13 10 10 16 11 11 16 1 1 1 8 8 27 9 9 9 29 29 30 12 12 13 2 2 4 3 3 5 2 2 2 33 33 34 3 3 3 36 36 37 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 9 9 10 11 11 14 21 22 21 22 22 15 23 24 23 24 24 12 25 25 13 26 26 16 18 18 16 17 17 8 27 28 27 28 28 29 30 31 30 31 31 13 32 32 4 13 13 5 12 12 33 34 35 34 35 35 36 37 38 37 38 38 116.1674 116.3712 118.1863 118.3464 113.8343 120.9687 120.381 118.3862 107.6361 112.6266 110.8698 110.4761 110.0128 105.2321 114.1674 107.5127 108.1506 110.4849 110.2974 105.8482 120.2731 121.217 118.5097 120.3223 120.6953 118.98 121.3331 117.3511 121.3158 121.2751 121.0434 117.6814 107.8914 108.1531 108.1386 112.1319 112.416 107.9589 111.0664 112.2665 111.9092 107.2024 107.1416 106.9616 118.4094 120.8946 120.696 121.168 110.3976 128.4342 121.605 110.3826 128.0124 102.5457 109.696 109.4492 112.1135 112.0973 110.6237 109.5233 102.3459 109.6557 112.0913 110.7694 112.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 17 17 17 20 20 18 18 18 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 7 7 26 26 10 10 18 18 10 10 16 16 11 11 17 17 11 11 16 16 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 19 19 19 18 18 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 4 13 33 34 35 5 12 36 37 38 10 11 10 11 14 21 22 14 21 22 15 23 24 15 23 24 12 25 12 25 13 26 13 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 16 18 16 18 16 17 16 17 13 32 13 32 3 5 3 5 12 32 12 32 2 4 2 4 -0.4839 179.6844 178.0987 58.8057 -62.7391 -0.1619 179.8847 -61.8379 179.0789 59.9089 -19.8865 166.1122 -163.9851 22.0137 99.3232 -22.6947 -140.3102 -115.0232 122.9588 5.3433 70.4952 -166.561 -52.6823 -75.0995 47.8444 161.723 -173.7956 6.0405 0.3226 -179.8414 173.82 -5.5981 -0.3339 -179.7521 176.2361 57.2415 -64.6176 -60.4219 -179.4165 58.7244 55.3302 -63.6644 174.4765 -178.3892 61.5986 -58.6964 60.2967 -59.7155 179.9895 -56.3827 -176.3949 63.3101 -0.1451 179.9148 -179.9856 0.0743 0.1676 -179.8153 179.5957 -0.3872 -0.0286 179.9084 179.9091 -0.1539 -178.7717 1.2786 1.2881 -178.6615 0.0172 -179.9199 -179.9993 0.0636 -2.6439 177.54 177.3725 -2.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11013 LenP2D= 34593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.10D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00404 0.00419 0.00627 0.00669 0.00740 0.00905 0.00928 0.00982 0.01730 0.01750 0.01889 0.01910 0.01930 0.01969 0.01993 0.02071 0.02093 0.02098 0.02372 0.02596 0.04243 0.04286 0.04684 0.05379 0.05479 0.05543 0.05620 0.05725 0.05899 0.05904 0.09050 0.09563 0.10148 0.10149 0.10586 0.10638 0.12669 0.12961 0.14693 0.15584 0.15928 0.16000 0.16000 0.16000 0.16002 0.16007 0.16023 0.16027 0.16036 0.16099 0.16151 0.16249 0.20184 0.21543 0.22564 0.22568 0.23387 0.23529 0.23606 0.24799 0.24998 0.24999 0.25000 0.25001 0.25063 0.25106 0.25513 0.25985 0.27764 0.29256 0.29682 0.31784 0.32112 0.32147 0.32466 0.32620 0.32891 0.33010 0.33312 0.33595 0.33777 0.33949 0.34070 0.34131 0.34137 0.34154 0.34204 0.34259 0.34277 0.34291 0.34292 0.34389 0.35022 0.37786 0.38273 0.39715 0.40605 0.42638 0.43120 0.45047 0.45676 0.46420 0.48142 0.49008 0.50121 0.89069 1.00201 RFO step: Lambda=-5.40742775D-08. 1 2 0.00078263 0.00000060 0.00000057 0.00000002 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.57498 2.65052 2.79821 2.63705 2.79871 2.37135 2.37537 2.65487 2.78202 2.79526 2.69687 2.69971 2.91146 2.08705 2.08745 2.92317 2.08986 2.08956 2.67177 2.06698 2.67193 2.06193 2.66978 2.82414 2.67245 2.82262 2.07925 2.07771 2.08937 2.08819 2.08533 2.06290 2.07709 2.08441 2.08456 2.08451 2.07646 2.08449 2.01058 2.01591 2.12037 2.12022 2.03956 2.11942 2.11549 2.04827 1.93639 1.94119 1.90262 1.91837 1.90289 1.86041 1.98172 1.87898 1.91049 1.90940 1.92711 1.85097 2.11437 2.13015 2.03865 2.11125 2.11875 2.05314 2.11332 2.04085 2.12899 2.11515 2.11402 2.05399 1.90882 1.84641 1.84760 1.95654 1.96778 1.92929 1.92778 1.93330 1.94145 1.88668 1.88967 1.88318 2.06396 2.11820 2.10102 2.13392 1.95892 2.19035 2.14105 1.95659 2.18555 1.83028 1.92526 1.92488 1.94066 1.93988 1.90235 1.92475 1.82792 1.92453 1.94104 1.90376 1.94116 0.00090 -3.14123 3.12979 1.03879 -1.06353 0.00139 -3.13959 -1.05512 3.13825 1.04841 -0.11936 3.02711 3.10846 -0.02826 1.54446 -0.59666 -2.64301 -1.67955 2.46251 0.41616 1.45042 -2.71635 -0.71180 -1.60876 0.50766 2.51221 -3.14085 -0.00563 -0.00395 3.13127 3.13180 -0.01949 -0.00511 3.12678 3.08868 1.04654 -1.14405 -1.04023 -3.08237 1.01022 0.99313 -1.04901 3.04358 3.12896 1.03911 -1.05531 1.02967 -1.06018 3.12859 -1.00106 -3.09092 1.09785 0.00884 -3.14028 -3.12670 0.00736 0.00960 -3.13978 -3.12265 0.01115 -0.00441 3.13709 -3.13809 0.00341 3.13223 -0.00873 -0.01697 3.12526 -0.00471 3.13697 -3.13878 0.00291 0.00127 -3.14089 3.13534 -0.00682 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00003 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00009 0.00002 -0.00004 -0.00010 -0.00005 -0.00001 -0.00007 -0.00005 -0.00001 -0.00008 -0.00009 -0.00005 -0.00011 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00004 0.00005 -0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00006 0.00001 0.00005 0.00000 -0.00011 -0.00002 -0.00010 -0.00002 -0.00031 0.00008 -0.00006 0.00007 -0.00007 0.00001 0.00001 0.00002 0.00004 0.00013 0.00001 0.00003 0.00010 -0.00003 0.00004 0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00010 0.00000 -0.00009 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00007 0.00003 -0.00007 0.00012 -0.00005 -0.00005 0.00001 0.00011 -0.00010 0.00007 -0.00004 0.00002 0.00005 0.00006 -0.00008 -0.00001 -0.00006 0.00003 -0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00003 0.00008 0.00010 0.00016 -0.00016 -0.00007 -0.00007 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00009 -0.00006 0.00005 -0.00001 0.00009 0.00002 0.00003 -0.00009 -0.00003 0.00006 0.00002 0.00001 0.00001 0.00001 0.00208 0.00218 0.00216 -0.00003 0.00004 0.00089 0.00085 0.00091 0.00001 0.00025 -0.00047 -0.00023 -0.00091 -0.00076 -0.00078 -0.00045 -0.00030 -0.00032 0.00025 0.00019 0.00019 -0.00021 -0.00026 -0.00027 0.00004 0.00000 -0.00019 -0.00023 0.00000 -0.00006 0.00023 0.00017 -0.00013 -0.00021 0.00007 -0.00022 -0.00030 -0.00002 -0.00028 -0.00036 -0.00008 -0.00009 -0.00008 -0.00006 -0.00012 -0.00010 -0.00008 0.00000 0.00002 0.00004 0.00003 0.00007 0.00007 0.00011 -0.00012 -0.00013 -0.00006 -0.00006 0.00009 0.00009 0.00004 0.00005 -0.00015 -0.00007 -0.00011 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 0.00040 0.00040 0.00040 0.00040 -0.00023 0.00005 -0.00007 0.00004 -0.00007 -0.00001 0.00000 0.00005 0.00007 0.00015 0.00000 0.00002 0.00010 -0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00011 0.00000 -0.00010 0.00003 0.00002 -0.00003 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00010 0.00010 0.00004 -0.00008 0.00013 -0.00005 -0.00004 0.00001 0.00012 -0.00012 0.00011 -0.00007 0.00005 0.00007 0.00009 -0.00008 -0.00005 -0.00008 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00001 0.00003 -0.00005 0.00001 -0.00006 0.00005 0.00002 0.00008 0.00015 -0.00011 -0.00005 -0.00007 0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 -0.00005 0.00006 -0.00014 -0.00007 0.00003 0.00002 0.00011 0.00004 0.00001 -0.00014 -0.00004 0.00008 0.00004 0.00004 -0.00005 0.00004 0.00187 0.00197 0.00194 -0.00006 0.00007 0.00079 0.00076 0.00082 0.00005 0.00016 -0.00046 -0.00035 -0.00088 -0.00070 -0.00069 -0.00038 -0.00021 -0.00020 0.00006 0.00005 0.00003 -0.00042 -0.00044 -0.00045 -0.00003 -0.00003 -0.00013 -0.00013 0.00009 -0.00004 0.00020 0.00007 -0.00017 -0.00022 0.00000 -0.00027 -0.00031 -0.00009 -0.00037 -0.00041 -0.00019 -0.00008 -0.00007 -0.00005 -0.00014 -0.00013 -0.00012 0.00003 0.00004 0.00006 0.00001 0.00006 0.00001 0.00006 -0.00014 -0.00014 -0.00002 -0.00001 0.00005 0.00010 0.00000 0.00005 -0.00018 -0.00005 -0.00013 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00029 0.00038 0.00030 0.00038 3.57475 2.65057 2.79814 2.63709 2.79864 2.37134 2.37537 2.65492 2.78209 2.79541 2.69687 2.69973 2.91156 2.08701 2.08749 2.92320 2.08988 2.08957 2.67176 2.06702 2.67192 2.06193 2.66977 2.82403 2.67244 2.82253 2.07928 2.07773 2.08934 2.08817 2.08529 2.06290 2.07707 2.08440 2.08453 2.08448 2.07644 2.08447 2.01061 2.01595 2.12027 2.12032 2.03960 2.11934 2.11562 2.04822 1.93635 1.94120 1.90274 1.91825 1.90300 1.86034 1.98177 1.87905 1.91058 1.90932 1.92706 1.85089 2.11439 2.13014 2.03863 2.11127 2.11879 2.05308 2.11334 2.04088 2.12894 2.11516 2.11396 2.05404 1.90884 1.84649 1.84775 1.95643 1.96774 1.92922 1.92784 1.93327 1.94144 1.88666 1.88967 1.88319 2.06394 2.11824 2.10101 2.13389 1.95889 2.19041 2.14104 1.95654 2.18561 1.83014 1.92518 1.92491 1.94068 1.93999 1.90239 1.92476 1.82778 1.92449 1.94112 1.90380 1.94119 0.00086 -3.14119 3.13166 1.04076 -1.06159 0.00133 -3.13952 -1.05434 3.13901 1.04922 -0.11931 3.02727 3.10800 -0.02861 1.54358 -0.59736 -2.64371 -1.67994 2.46231 0.41596 1.45049 -2.71630 -0.71177 -1.60918 0.50722 2.51176 -3.14088 -0.00566 -0.00408 3.13114 3.13190 -0.01952 -0.00491 3.12685 3.08851 1.04633 -1.14405 -1.04049 -3.08267 1.01013 0.99277 -1.04941 3.04339 3.12889 1.03905 -1.05535 1.02953 -1.06031 3.12847 -1.00103 -3.09087 1.09791 0.00885 -3.14022 -3.12669 0.00742 0.00945 -3.13992 -3.12267 0.01114 -0.00436 3.13719 -3.13809 0.00346 3.13205 -0.00878 -0.01709 3.12526 -0.00470 3.13694 -3.13876 0.00287 0.00156 -3.14051 3.13563 -0.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.003906 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062221e-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 R35 R36 R37 R38 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 19 19 19 20 20 20 14 17 19 18 20 17 18 7 8 9 10 11 14 21 22 15 23 24 12 25 13 26 16 18 16 17 27 28 29 30 31 32 33 34 35 36 37 38 1.8918 1.4026 1.4808 1.3955 1.481 1.2549 1.257 1.4049 1.4722 1.4792 1.4271 1.4286 1.5407 1.1044 1.1046 1.5469 1.1059 1.1057 1.4138 1.0938 1.4139 1.0911 1.4128 1.4945 1.4142 1.4937 1.1003 1.0995 1.1056 1.105 1.1035 1.0916 1.0991 1.103 1.1031 1.1031 1.0988 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 17 18 7 7 8 6 6 10 6 6 6 14 14 21 6 6 6 15 15 23 7 7 12 7 7 13 10 10 16 11 11 16 1 1 1 8 8 27 9 9 9 29 29 30 12 12 13 2 2 4 3 3 5 2 2 2 33 33 34 3 3 3 36 36 37 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 9 9 10 11 11 14 21 22 21 22 22 15 23 24 23 24 24 12 25 25 13 26 26 16 18 18 16 17 17 8 27 28 27 28 28 29 30 31 30 31 31 13 32 32 4 13 13 5 12 12 33 34 35 34 35 35 36 37 38 37 38 38 115.1976 115.5034 121.4884 121.4797 116.8582 121.4336 121.2086 117.3572 110.9468 111.222 109.0123 109.9147 109.0277 106.5936 113.544 107.6574 109.4633 109.4005 110.4154 106.0528 121.1444 122.0487 116.806 120.9656 121.3957 117.6364 121.0843 116.932 121.9822 121.189 121.1245 117.6851 109.3674 105.7915 105.8596 112.1012 112.7457 110.5401 110.4538 110.77 111.237 108.0989 108.2701 107.898 118.2564 121.3642 120.3794 122.2646 112.2377 125.4978 122.6731 112.1042 125.2227 104.8672 110.309 110.2874 111.1918 111.147 108.9964 110.28 104.7322 110.2672 111.2132 109.0776 111.22 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 17 17 17 20 20 18 18 18 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 11 11 6 6 10 10 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 25 25 7 7 26 26 10 10 18 18 10 10 16 16 11 11 17 17 11 11 16 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 17 17 19 19 19 18 18 20 20 20 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 4 13 33 34 35 5 12 36 37 38 10 11 10 11 14 21 22 14 21 22 15 23 24 15 23 24 12 25 12 25 13 26 13 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 16 18 16 18 16 17 16 17 13 32 13 32 3 5 3 5 12 32 12 32 2 4 2 0.0517 -179.9793 179.3236 59.5186 -60.9356 0.0795 -179.8853 -60.4542 179.8084 60.0694 -6.8386 173.4404 178.1018 -1.6192 88.4911 -34.186 -151.4335 -96.2312 141.0917 23.8441 83.1031 -155.6352 -40.7831 -92.175 29.0867 143.9388 -179.9575 -0.3226 -0.2262 179.4087 179.439 -1.1166 -0.293 179.1515 176.9684 59.9625 -65.5494 -59.6006 -176.6065 57.8816 56.9023 -60.1037 174.3845 179.2764 59.5368 -60.4646 58.9959 -60.7437 179.2549 -57.3568 -177.0964 62.9022 0.5065 -179.9247 -179.1468 0.4219 0.5499 -179.8962 -178.9148 0.6391 -0.2525 179.7421 -179.7992 0.1954 179.4634 -0.5004 -0.972 179.0642 -0.27 179.7353 -179.8388 0.1666 0.0726 -179.9596 179.6417 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.910747 0.000000 7.749999 6.273798 0.000000 9.684943 2.258448 4.957482 0.000000 5.841366 7.187736 2.260115 6.488146 0.000000 4.022286 4.964663 6.070944 6.100542 5.213504 0.000000 4.908189 4.107787 4.793269 4.863743 4.304191 1.420339 0.000000 2.690932 6.387888 6.438159 7.356833 5.075311 1.491045 2.498242 0.000000 4.932884 4.795922 7.287432 6.404169 6.621561 1.491407 2.500640 2.498943 0.000000 4.779925 4.954751 3.638755 5.106753 2.892156 2.465810 1.413203 2.886737 3.795195 0.000000 6.275159 2.691984 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1.20169 0.06155 0.05528 0.43540 1.17438 0.81398 0.76607 0.29814 0.87051 0.92077 0.79133 -0.14304 -0.22340 0.19740 1.17434 0.81420 0.73297 0.64820 0.80935 0.92739 0.89123 0.09841 0.16829 0.11162 1.17434 0.81425 0.73371 0.64241 0.95595 0.76714 0.90124 0.22442 0.08673 0.11087 1.17428 0.81388 0.74509 0.59304 0.95108 0.91598 0.77866 0.17531 0.14249 0.24480 1.17428 0.81387 0.74565 0.58826 0.91080 0.95854 0.77467 0.08327 0.20800 0.23958 1.17430 0.81379 0.75317 0.45064 0.94353 0.89066 0.79805 -0.25731 -0.05978 0.23127 1.17430 0.81380 0.75215 0.45363 0.89950 0.93475 0.79923 -0.14405 -0.18672 0.23472 1.17439 0.81408 0.73438 0.76829 0.76725 0.93601 0.92070 0.10426 0.26843 0.14107 1.17420 0.81437 0.72647 0.67292 0.93314 0.92543 0.87106 0.22957 0.21387 0.11503 1.17431 0.81388 0.74669 0.61277 0.95461 0.92791 0.75101 0.19971 0.12042 0.20880 1.17452 0.81373 0.80246 0.22642 0.93299 0.81261 0.74485 0.10167 0.08319 0.16629 1.17451 0.81373 0.80237 0.22220 0.81513 0.93094 0.74599 0.09547 0.08851 0.16635 1.17434 0.81430 0.75384 0.66092 0.78539 0.87904 0.98255 0.08978 0.16011 0.20189 1.17434 0.81429 0.75404 0.66220 0.98461 0.68077 0.98161 0.19840 0.05291 0.19838 0.50935 0.24113 0.50978 0.23909 0.51268 0.26160 0.51349 0.26212 0.51169 0.21489 0.51132 0.21274 0.50817 0.22038 0.50895 0.19937 0.51158 0.26300 0.51402 0.26207 0.51221 0.23702 0.50488 0.18730 0.51574 0.25586 0.51314 0.24544 0.51361 0.24572 0.51365 0.24682 0.51483 0.25131 0.51347 0.24673 -0.6441 3.8717 0.3195 3.9379 -140.0096 -103.6207 -123.8744 8.3801 1.0550 0.0695 -17.5080 18.8808 -1.3728 8.3801 1.0550 0.0695 -200.3577 -19.7972 -19.2289 -116.6592 59.5360 4.0782 -42.6227 -6.5340 -3.5918 7.5358 -6914.0269 -3643.2705 -376.7680 -9.3873 175.9076 197.6610 -11.8924 98.5747 1.8865 -1507.9011 -1069.2628 -748.2829 -20.2433 24.3363 10.5891 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 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.066630 0.000000 7.861222 6.400916 0.000000 9.810292 2.328326 4.997055 0.000000 5.844133 7.275907 2.328355 6.525281 0.000000 4.151619 5.038496 6.132063 6.155644 5.175332 0.000000 5.008910 4.184959 4.872232 4.915732 4.296460 1.404898 0.000000 2.808154 6.478799 6.512590 7.422917 5.047858 1.472182 2.510315 0.000000 4.980160 4.884404 7.388397 6.496152 6.621726 1.479186 2.516364 2.514548 0.000000 4.892441 5.024157 3.687147 5.124591 2.869369 2.470149 1.427123 2.922086 3.831482 0.000000 6.381298 2.756736 5.041493 3.701782 5.107186 2.468735 1.428623 3.822152 2.918053 2.439563 0.000000 6.161078 4.831170 2.397972 4.299084 2.445484 3.763011 2.474418 4.334698 4.990486 1.413841 2.815478 0.000000 7.390774 2.405001 4.183299 2.445911 4.870906 3.761001 2.473617 4.982193 4.331733 2.812482 1.413923 2.426453 0.000000 1.891798 7.242681 6.793108 8.077342 5.150665 2.482488 3.318838 1.540679 3.386255 3.468580 4.614090 4.796992 5.673184 0.000000 5.964964 4.958898 7.998419 6.714579 7.363685 2.531561 3.324375 3.392209 1.546875 4.612637 3.448972 5.656490 4.763072 4.607573 0.000000 7.317259 3.700803 2.769560 2.888618 3.709270 4.286297 2.881408 5.209876 5.212811 2.461197 2.463765 1.412789 1.414198 5.770370 5.739867 0.000000 8.804567 1.402596 5.075677 1.254862 6.181681 5.001177 3.847192 6.329810 5.254999 4.305905 2.532495 3.781773 1.493668 7.034158 5.490774 2.488742 0.000000 6.479412 6.204327 1.395467 5.293957 1.256994 4.947991 3.811074 5.181678 6.295602 2.479199 4.308595 1.494470 3.817815 5.447802 6.980192 2.542835 5.031564 0.000000 10.520324 1.480750 7.475422 2.717230 8.593787 6.476625 5.665226 7.928908 6.182318 6.476604 4.237298 6.167167 3.763335 8.683330 6.123767 4.920301 2.434818 7.462309 0.000000 8.545835 7.859144 1.481014 6.322488 2.725995 7.379375 6.202589 7.566247 8.707521 4.909357 6.492144 3.760616 5.664187 7.726883 9.335332 4.250254 6.513336 2.433193 8.884457 0.000000 2.976758 6.776856 5.960403 7.445447 4.346817 2.136389 2.691595 1.104418 3.371716 2.641816 4.065948 3.972217 5.028864 2.180046 3.978172 5.012490 6.446305 4.608504 8.243331 6.910868 0.000000 2.938034 7.028999 7.532037 8.189400 6.046621 2.108810 3.362634 1.104632 2.561753 3.943291 4.526942 5.342407 5.784798 2.168783 3.127130 6.144069 7.045348 6.207954 8.430496 8.579742 1.771089 0.000000 4.520289 5.888994 8.179798 7.528380 7.187892 2.098430 3.367491 2.562343 1.105908 4.539673 3.943353 5.800522 5.347553 3.119168 2.179987 6.156236 6.290534 7.009004 7.143904 9.437185 3.589433 2.321420 0.000000 5.708555 4.204087 7.409144 5.954451 6.911445 2.121474 2.700684 3.367421 1.105750 4.079140 2.652780 5.049073 3.989766 3.965227 2.192898 5.034105 4.713301 6.437217 5.432986 8.786525 4.222505 3.585772 1.766922 0.000000 4.076113 6.101782 3.981683 6.184894 2.478204 2.753641 2.211271 2.613453 4.227794 1.093800 3.452415 2.142465 3.904706 2.961810 5.060412 3.424974 5.397514 2.608446 7.561306 4.960096 2.095422 3.653722 4.730570 4.655392 0.000000 6.835989 2.346948 6.095723 3.964375 6.184368 2.738440 2.203550 4.201469 2.588900 3.445648 1.091128 3.905556 2.149650 5.038571 2.929921 3.430998 2.710176 5.399207 3.747954 7.557483 4.631950 4.701442 3.632611 2.088831 4.387070 0.000000 2.433613 7.291388 7.566958 8.346603 6.083407 2.771562 3.758883 2.204530 3.223961 4.194290 4.861116 5.492486 6.010280 1.100294 4.577903 6.297903 7.253437 6.273852 8.670950 8.564865 3.108657 2.535117 2.692997 3.649625 3.880535 5.089407 0.000000 2.434050 7.089811 5.990157 7.646560 4.363236 2.823988 3.198321 2.211888 3.941647 3.004868 4.469130 4.171245 5.313993 1.099479 5.237315 5.212882 6.705755 4.678400 8.532182 6.868129 2.543938 3.104213 3.881209 4.325028 2.448053 5.067548 1.807875 0.000000 6.708804 5.263834 8.990987 7.252828 8.428756 3.477432 4.289904 4.314980 2.193312 5.636779 4.225629 6.645148 5.507740 5.386740 1.105648 6.611448 6.029103 8.010318 6.247727 10.357365 4.999113 3.923654 2.518087 2.523193 6.110767 3.486022 5.170090 6.072020 0.000000 5.615722 5.891497 8.251679 7.483790 7.389423 2.807955 3.742644 3.204894 2.196865 4.833392 4.159317 5.965031 5.439592 4.553420 1.105023 6.241720 6.294047 7.156849 7.081118 9.503654 3.638863 2.678504 2.533811 3.111777 5.084856 3.841612 4.657645 5.302049 1.789592 0.000000 6.622230 4.181563 7.466573 5.869946 7.105658 2.821414 3.140483 3.880521 2.201633 4.388091 2.940468 5.216720 4.085782 5.181155 1.103508 5.113368 4.690167 6.578934 5.325922 8.837182 4.257901 3.831230 3.105805 2.569137 5.004186 2.410287 5.286940 5.643761 1.790301 1.785583 0.000000 8.290041 4.064057 2.442746 2.576405 4.047909 5.377900 3.973018 6.276899 6.275470 3.455624 3.451079 2.189308 2.180162 6.790585 6.748404 1.091641 2.687377 2.792744 5.046172 3.839530 6.022796 7.219687 7.230340 6.039738 4.324525 4.322788 7.327851 6.162256 7.588230 7.261233 6.050712 0.000000 10.698000 2.058143 8.392300 3.785065 9.333537 6.620967 6.019419 8.087090 6.080874 7.007920 4.629986 6.888405 4.462809 8.863461 5.910046 5.740610 3.317352 8.258251 1.099149 9.829030 8.506677 8.467068 6.968574 5.292072 8.064211 3.907148 8.744656 8.830302 5.840883 6.908568 5.191915 5.994972 0.000000 11.102609 2.131447 7.514820 2.689569 8.789650 7.032455 6.146332 8.445852 6.825226 6.846763 4.740080 6.413135 4.106171 9.313613 6.596721 5.115499 2.721045 7.623970 1.103024 8.874747 8.642147 8.939524 7.841469 6.195132 7.932414 4.360861 9.399322 9.157566 6.768572 7.465441 5.680842 5.100078 1.816955 0.000000 10.933390 2.131235 7.537404 2.707831 8.799055 7.025525 6.145767 8.469861 6.802210 6.850912 4.740444 6.424396 4.112505 9.067632 6.939966 5.128542 2.731088 7.637891 1.103102 8.898589 8.805349 9.053334 7.718749 5.962970 7.933635 4.361636 9.019748 8.812609 7.077588 7.927627 6.212183 5.118284 1.816533 1.796001 0.000000 8.288372 8.375134 2.131352 6.934897 2.712033 7.546546 6.452432 7.627676 8.908301 5.117011 6.862073 4.111186 6.137222 7.567773 9.689324 4.751265 7.061177 2.728346 9.442640 1.103074 7.021922 8.672606 9.543817 8.973522 5.029089 7.936101 8.379083 6.625339 10.707992 9.861916 9.295333 4.446750 10.362272 9.539624 9.390406 0.000000 9.594114 8.042242 2.056326 6.253513 3.791880 8.182330 6.928069 8.492052 9.444116 5.726025 7.026698 4.453691 6.027041 8.691363 10.023075 4.636732 6.652479 3.311823 8.920363 1.098815 7.870525 9.506794 10.231312 9.441977 5.908400 8.051073 9.487521 7.827620 11.013032 10.253703 9.443737 3.982855 9.924034 8.829037 8.859070 1.816952 0.000000 8.483718 8.380440 2.131185 6.950040 2.707666 7.536035 6.444390 7.579305 8.906699 5.108766 6.858881 4.108038 6.141610 7.838568 9.427068 4.756913 7.070028 2.725359 9.450793 1.103067 6.796039 8.528442 9.620351 9.113301 5.019899 7.929547 8.763012 7.059961 10.485679 9.472243 8.933954 4.459563 10.365606 9.380715 9.572093 1.796920 1.817021 0.000000 0.2883887 0.1911025 0.1188312 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= 232 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 10951 LenP2D= 34276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1358.40815051345 -1358.36939081377 0.038759699680 -1358.62737435172 -0.257983537954 -1358.64316558875 -0.015791237029 -1358.76631117587 -0.123145587117 -1358.77042222556 -0.004111049695 -1358.77078783046 -0.000365604899 -1358.77096036430 -0.000172533835 -1358.77097166704 -0.000011302739 -1358.77093100069 0.000040666341 -1358.77092980917 0.000001191522 -1358.77093160471 -0.000001795539 -1358.77093165227 -0.000000047556 -1358.77093168482 -0.000000032549 -1358.77093168654 -0.000000001719 -1358.77093168664 -0.000000000102 -1358.77093168666 -0.000000000020 -1358.77093168667 -0.000000000008 -1358.77093169 18 1.354135464730e+03 -6.516749196557e+03 2.141792587097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53414285e-01 1.52325137e+00 1.25719389e-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 35 36 37 38 17 8 8 8 8 7 6 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 1 0.034966603 -0.015898332 0.005603654 0.016517281 0.010241583 0.000229627 -0.016169038 0.008937364 -0.001389833 -0.059253138 -0.037562949 -0.000848529 0.062391559 -0.031696315 0.005019097 0.002281623 0.001905576 0.021021809 0.011359201 0.008198211 -0.009863306 -0.006090338 0.002842690 -0.002672754 -0.000916854 0.001985684 -0.017132229 0.008750207 -0.000282464 0.001116598 0.006247840 0.010261945 -0.000003199 0.004187914 -0.009760773 0.002096911 -0.011534322 -0.002536642 0.000441026 -0.023079350 0.008506505 -0.010464071 -0.002660358 0.001476508 0.006440568 -0.012078775 -0.005030028 -0.000276219 0.051965394 0.023308437 0.001368098 -0.046095668 0.032922560 -0.004415362 0.002132818 0.005255854 0.000145455 -0.006783659 -0.000630949 -0.000095368 -0.000152437 0.003778901 -0.004346189 -0.004232029 -0.001597098 -0.005363001 -0.004297823 -0.002547927 0.001913458 0.007081839 -0.001187232 0.003221513 -0.002445175 -0.001683720 -0.001063358 -0.002334011 -0.004097879 0.000592696 -0.001132226 -0.000591548 0.004287485 0.000695567 0.002680287 0.003209862 0.000267154 0.005960772 -0.000649633 0.005661202 -0.002577777 0.001983151 -0.004143124 -0.002046177 0.000082357 0.002415383 0.002139601 -0.000217637 -0.004959414 0.005239537 -0.000474655 -0.005857341 0.000959057 0.002559858 -0.005789808 0.001060159 -0.003465187 0.002296664 -0.005840257 -0.002631294 -0.001347927 -0.006868079 0.000451016 0.002134566 -0.005225085 0.003587587 0.062391559 0.013819269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1358.78981692985 -1358.78982695163 -0.000010021779 -1358.78982695692 -0.000000005287 -1358.78982699805 -0.000000041138 -1358.78982700641 -0.000000008361 -1358.78982700772 -0.000000001306 -1358.78982700777 -0.000000000045 -1358.78982700784 -0.000000000076 -1358.78982701 8 1.353219365503e+03 -6.471978171944e+03 2.119986580388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689996 -18.810275 -18.807855 -18.760715 -18.759059 -14.037390 -10.030714 -10.029236 -9.965512 -9.961647 -9.954945 -9.953865 -9.950719 -9.950087 -9.932598 -9.932083 -9.918471 -9.918022 -9.911406 -9.901597 -9.168600 -6.994297 -6.980830 -6.980544 -1.009156 -1.007976 -0.930837 -0.929106 -0.886057 -0.793656 -0.773357 -0.721747 -0.713395 -0.702147 -0.664946 -0.657834 -0.645464 -0.598309 -0.585470 -0.576502 -0.564894 -0.512069 -0.500790 -0.493140 -0.466712 -0.452151 -0.445169 -0.435150 -0.426598 -0.424475 -0.423438 -0.418921 -0.407701 -0.403237 -0.398651 -0.387382 -0.377786 -0.373806 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0.703608 0.706975 0.712148 0.715086 0.722052 0.741003 0.754284 0.777779 0.811748 0.816755 0.827871 0.831177 0.835170 0.858104 0.858866 0.870033 0.880064 0.893639 0.923069 0.929084 0.949371 0.967654 0.983480 0.992896 1.009054 1.023552 1.040670 1.043979 1.045996 1.069856 1.077121 1.080693 1.090551 1.101965 1.110996 1.117162 1.134959 1.150829 1.159851 1.181107 1.187375 1.204752 1.223446 1.228817 1.245987 1.347322 1.374720 1.450862 1.479156 1.552120 1.661468 1.673060 1.738947 1.750908 5.903890 5.904949 5.922466 8.665377 22.270797 22.478380 22.490741 22.503426 22.507114 22.512403 22.537698 22.585702 22.606399 22.618316 22.635176 22.717578 22.741503 22.794413 31.548144 41.505455 41.511152 41.552895 41.556887 217.540016 137.017151 29.116112 29.115920 29.117043 29.117155 22.046967 15.955716 15.955704 15.956437 15.957678 15.958057 15.958536 15.959067 15.958463 15.953076 15.953066 15.952735 15.952809 15.952971 15.957050 21.398421 20.479922 20.497416 20.497811 2.485284 2.486614 2.818422 2.815872 1.791614 1.568926 2.305959 1.638158 1.575557 1.878887 1.697860 1.649176 1.833754 1.509798 1.643778 1.597312 1.587946 1.576006 1.873020 1.423290 1.299741 1.341135 1.372569 1.390667 1.282192 1.228280 1.296254 1.618303 1.578406 1.937756 1.357374 1.846516 1.572960 1.436075 1.177125 1.356095 1.374686 1.603666 1.314048 1.270198 1.411033 1.358706 1.439230 1.325642 2.105275 2.178402 1.542309 2.297674 2.279012 2.230639 2.285631 1.410736 2.461251 2.456378 1.631200 1.769812 1.961708 2.463839 1.944733 2.083603 1.961229 2.035720 1.201827 1.109846 1.444990 1.282250 1.221218 1.182009 1.316966 1.496398 1.516689 1.680397 1.338415 1.678344 1.341378 1.246006 1.612172 1.646879 1.127003 1.584044 1.322204 1.108726 1.336517 1.477925 1.550949 1.852115 1.684312 1.810214 1.373734 1.349734 1.539518 1.303711 1.449073 1.521595 1.586959 1.346437 1.497610 1.635990 1.470943 1.387794 1.953098 1.660799 1.527656 2.283488 1.326777 1.455401 1.619071 1.718825 1.655704 1.620673 1.909927 1.613369 2.263064 1.936049 2.218169 1.879014 1.836660 2.076376 2.496988 2.194937 2.661388 2.189842 2.099669 1.902444 1.675766 2.298241 1.832617 2.739487 2.276435 1.866761 2.199419 1.859660 2.242186 1.823217 2.628165 2.849919 3.096230 2.599973 2.415118 2.175311 2.478802 2.461138 2.768875 2.621141 2.992744 2.780825 2.767412 2.489412 2.825670 2.581245 2.576701 2.713313 2.737515 2.682662 2.807025 2.781080 2.863051 2.744120 2.929057 2.708080 2.964602 2.908344 3.094646 2.853252 2.811816 2.894618 2.925735 2.656574 2.508338 2.517483 2.879504 2.626557 2.605347 2.662957 2.727615 2.804906 2.805292 2.726691 2.815728 2.932674 2.877057 2.884902 2.949108 2.879994 2.960163 3.090123 2.942934 2.906934 2.956676 2.856170 3.020423 4.192367 5.030313 5.050452 5.408510 5.407551 16.523026 16.527634 16.561298 34.765112 57.411150 57.408471 57.410624 57.391151 57.391501 57.407679 57.401835 57.381117 57.403406 57.390440 57.394221 57.397959 57.398283 57.384959 80.070567 105.848971 105.848434 105.840457 105.839881 561.719986 1.353219365503D+03 PT3642.400S 2017-12-17T10:24:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O N C 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 H -0.015739 -0.291692 -0.279665 -0.213394 -0.221618 -0.185815 0.533871 -0.375998 -0.411064 -0.534614 -0.496905 0.261691 0.268711 -0.628862 -0.676060 -0.510112 0.141280 0.144810 -0.502155 -0.501539 0.249524 0.251137 0.225720 0.224395 0.273423 0.275941 0.271452 0.291677 0.225419 0.223910 0.250772 0.307821 0.228392 0.241417 0.240666 0.239538 0.233858 0.239806 0.00000 -14.03739 -10.03071 -10.02924 -9.96551 -9.96165 -9.95495 -9.95386 -9.95072 -9.95009 -9.93260 -9.93208 -9.91847 -9.91802 -9.91141 -9.90160 -9.16860 -6.99430 -6.98083 -6.98054 -1.00916 -1.00798 -0.93084 -0.92911 -0.88606 -0.79366 -0.77336 -0.72175 -0.71340 -0.70215 -0.66495 -0.65783 -0.64546 -0.59831 -0.58547 -0.57650 -0.56489 -0.51207 -0.50079 -0.49314 -0.46671 -0.45215 -0.44517 -0.43515 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0.71215 0.71509 0.72205 0.74100 0.75428 0.77778 0.81175 0.81676 0.82787 0.83118 0.83517 0.85810 0.85887 0.87003 0.88006 0.89364 0.92307 0.92908 0.94937 0.96765 0.98348 0.99290 1.00905 1.02355 1.04067 1.04398 1.04600 1.06986 1.07712 1.08069 1.09055 1.10196 1.11100 1.11716 1.13496 1.15083 1.15985 1.18111 1.18738 1.20475 1.22345 1.22882 1.24599 1.34732 1.37472 1.45086 1.47916 1.55212 1.66147 1.67306 1.73895 1.75091 5.90389 5.90495 5.92247 8.66538 22.27080 22.47838 22.49074 22.50343 22.50711 22.51240 22.53770 22.58570 22.60640 22.61832 22.63518 22.71758 22.74150 22.79441 31.54814 41.50545 41.51115 41.55289 41.55689 217.54002 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69000 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6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97398 1.01232 1.08170 0.92820 1.78583 1.79960 1.80195 0.22907 0.22801 0.22783 0.70342 0.87846 0.90801 0.64753 0.91339 0.97202 1.13240 0.85929 0.94975 0.89607 1.13163 1.02205 1.26195 0.35172 0.21114 0.47915 1.13240 0.85928 0.95107 0.89599 1.13565 1.02112 1.25870 0.32889 0.22216 0.47441 1.13253 0.85915 0.97560 0.85977 1.10519 1.25137 1.01816 0.24913 0.41237 0.38240 1.13253 0.85916 0.97477 0.86012 1.11300 1.24175 1.02094 0.28920 0.37897 0.38567 1.15909 0.83118 0.80512 0.73404 0.93326 0.93873 1.21961 0.05845 0.06579 0.43699 1.17439 0.81403 0.76474 0.29387 0.86541 0.91853 0.79238 -0.13424 -0.20300 0.20188 1.17432 0.81424 0.73423 0.63314 0.80879 0.93659 0.89481 0.09804 0.18472 0.10665 1.17432 0.81427 0.73376 0.64030 0.96065 0.76070 0.91005 0.20496 0.06680 0.12882 1.17430 0.81390 0.74484 0.60081 0.94609 0.90996 0.77576 0.17512 0.12967 0.24943 1.17430 0.81390 0.74462 0.60142 0.90100 0.95474 0.77626 0.07799 0.20206 0.25062 1.17433 0.81382 0.75220 0.46817 0.93600 0.88361 0.79500 -0.24618 -0.08206 0.23522 1.17433 0.81383 0.75135 0.47110 0.89209 0.92684 0.79605 -0.16019 -0.18466 0.23694 1.17450 0.81406 0.73713 0.77149 0.73121 0.92493 0.91977 0.12306 0.24707 0.14080 1.17425 0.81437 0.72597 0.68305 0.92827 0.90761 0.87231 0.23177 0.19179 0.13239 1.17434 0.81390 0.74738 0.61516 0.95251 0.92010 0.74786 0.19061 0.12758 0.21140 1.17461 0.81375 0.80097 0.27574 0.91812 0.79746 0.73122 0.08690 0.07725 0.17767 1.17461 0.81376 0.80116 0.26844 0.80144 0.91640 0.73120 0.08655 0.07630 0.17798 1.17437 0.81432 0.75162 0.67039 0.76523 0.88392 0.97882 0.09002 0.16633 0.20587 1.17437 0.81431 0.75190 0.67158 0.98312 0.66663 0.97869 0.20126 0.05578 0.20269 0.51255 0.23366 0.51329 0.23774 0.51635 0.26001 0.51581 0.25500 0.51112 0.21268 0.51309 0.20665 0.51087 0.22513 0.51102 0.19461 0.50860 0.27220 0.50977 0.26979 0.51062 0.24459 0.50635 0.18564 0.51332 0.25683 0.50959 0.24647 0.50969 0.24675 0.50971 0.24806 0.51288 0.25173 0.50968 0.24802 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 35 36 37 38 Cl O O O O N C 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 H -0.059181 -0.295152 -0.279671 -0.245677 -0.256102 -0.182261 0.512022 -0.385531 -0.394638 -0.519878 -0.496892 0.269883 0.282326 -0.584012 -0.661787 -0.500835 0.146298 0.152169 -0.500904 -0.500323 0.253787 0.248967 0.223639 0.229193 0.276206 0.280259 0.264005 0.294370 0.219199 0.220444 0.244799 0.308002 0.229850 0.243940 0.243561 0.242227 0.235391 0.242308 0.00000 -2.34362812e-01 1.62837628e+00 1.83267571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5957 4.1389 0.0466 4.1818 -141.0764 -101.8072 -124.6820 9.2082 1.3858 -0.6916 -18.5545 20.7147 -2.1601 9.2082 1.3858 -0.6916 -212.4671 -24.5651 -24.6841 -123.6789 71.6917 4.9288 -42.6093 -4.3652 -6.5203 3.3948 -7102.9556 -3724.4336 -351.3774 -4.7825 202.9502 231.9159 -57.4879 106.9339 -39.7837 -1532.3976 -1098.2065 -782.5899 -35.0307 27.9014 17.2657 0 -1358.789827 9.041E-9 1.314E-5 -13.7948476,15.4008517,-1.606004,6.8460451,1.0303043,-0.514221 C01 [X(C14H18Cl1N1O4)] -0.2343628 1.6283763 0.0183268 @ -0.000010159 0.000013967 0.000003252 -0.000021708 0.000011768 0.000028679 0.000003324 -0.000018284 0.000017088 -0.000000802 0.000006523 0.000004446 -0.000000123 -0.000005532 0.000006591 0.000001869 -0.000001497 -0.000007491 -0.000018520 -0.000012373 0.000011772 0.000011234 -0.000006972 0.000023993 0.000003917 0.000008370 0.000004848 -0.000018360 0.000015840 -0.000005339 -0.000004835 -0.000018071 -0.000006248 0.000015917 -0.000028246 0.000004087 -0.000038226 0.000011258 0.000003045 0.000008326 -0.000032828 -0.000016809 -0.000007330 0.000013855 0.000004282 0.000003742 -0.000011520 -0.000002749 0.000035868 -0.000020526 -0.000015361 -0.000003144 0.000038599 -0.000032919 -0.000022997 0.000005678 -0.000021383 0.000008839 -0.000023163 -0.000010119 0.000008842 0.000010130 -0.000011554 0.000007687 0.000001033 0.000016168 0.000000329 0.000013248 -0.000003280 0.000005580 0.000014224 -0.000000290 0.000014541 -0.000008654 -0.000003343 -0.000010110 -0.000000367 0.000002847 -0.000002695 0.000009140 -0.000008309 -0.000009304 0.000002827 -0.000005782 -0.000000776 -0.000009434 0.000006685 -0.000006214 0.000005435 -0.000004145 0.000007298 0.000001666 -0.000004382 -0.000000125 0.000002242 0.000001505 0.000013989 -0.000014531 0.000003150 0.000013539 -0.000001999 0.000004301 0.000003814 -0.000011133 0.000017452 0.000003490 0.000011039 0.000006225 0.000004605 0.000018602 -0.000003328 -0.000001320 0.000009684 -0.000007585 281.60709999999983 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000235475 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16493.inp" -scrdir="/scratch/" chk=000235475-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235475 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 35 16 16 16 16 14 12 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 1 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000052 0.070644 0.021572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.252700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.9823790411 244 564 244 79 79 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 38 38 38 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 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.066630 0.000000 7.861222 6.400916 0.000000 9.810293 2.328326 4.997056 0.000000 5.844133 7.275907 2.328355 6.525281 0.000000 4.151620 5.038496 6.132063 6.155644 5.175333 0.000000 5.008910 4.184959 4.872232 4.915733 4.296460 1.404898 0.000000 2.808154 6.478799 6.512590 7.422917 5.047858 1.472183 2.510314 0.000000 4.980160 4.884404 7.388397 6.496152 6.621726 1.479186 2.516363 2.514548 0.000000 4.892441 5.024157 3.687147 5.124591 2.869370 2.470149 1.427123 2.922085 3.831482 0.000000 6.381298 2.756736 5.041492 3.701782 5.107186 2.468735 1.428623 3.822152 2.918053 2.439562 0.000000 6.161078 4.831171 2.397971 4.299085 2.445484 3.763012 2.474419 4.334698 4.990486 1.413841 2.815478 0.000000 7.390774 2.405001 4.183299 2.445912 4.870907 3.761000 2.473617 4.982193 4.331732 2.812482 1.413922 2.426453 0.000000 1.891798 7.242681 6.793107 8.077342 5.150665 2.482488 3.318837 1.540679 3.386255 3.468580 4.614090 4.796992 5.673184 0.000000 5.964963 4.958898 7.998418 6.714579 7.363684 2.531561 3.324374 3.392209 1.546876 4.612636 3.448973 5.656490 4.763072 4.607572 0.000000 7.317260 3.700803 2.769560 2.888618 3.709271 4.286297 2.881409 5.209876 5.212811 2.461197 2.463764 1.412789 1.414198 5.770370 5.739867 0.000000 8.804567 1.402597 5.075677 1.254862 6.181681 5.001177 3.847193 6.329810 5.254999 4.305905 2.532495 3.781773 1.493668 7.034158 5.490775 2.488742 0.000000 6.479413 6.204327 1.395466 5.293957 1.256994 4.947991 3.811075 5.181677 6.295602 2.479200 4.308595 1.494470 3.817815 5.447802 6.980192 2.542835 5.031564 0.000000 10.520324 1.480750 7.475421 2.717229 8.593786 6.476625 5.665226 7.928909 6.182318 6.476604 4.237298 6.167167 3.763335 8.683330 6.123767 4.920300 2.434817 7.462308 0.000000 8.545835 7.859144 1.481014 6.322489 2.725995 7.379375 6.202589 7.566247 8.707521 4.909358 6.492144 3.760616 5.664188 7.726882 9.335332 4.250255 6.513336 2.433193 8.884457 0.000000 2.976758 6.776856 5.960403 7.445448 4.346817 2.136389 2.691595 1.104417 3.371717 2.641816 4.065948 3.972217 5.028864 2.180045 3.978172 5.012491 6.446306 4.608505 8.243331 6.910868 0.000000 2.938034 7.028999 7.532037 8.189400 6.046621 2.108811 3.362634 1.104632 2.561754 3.943291 4.526942 5.342407 5.784798 2.168783 3.127130 6.144069 7.045348 6.207955 8.430496 8.579743 1.771088 0.000000 4.520289 5.888993 8.179798 7.528380 7.187892 2.098429 3.367490 2.562344 1.105908 4.539673 3.943353 5.800523 5.347553 3.119168 2.179987 6.156236 6.290534 7.009005 7.143904 9.437185 3.589433 2.321421 0.000000 5.708555 4.204087 7.409144 5.954451 6.911445 2.121474 2.700684 3.367422 1.105749 4.079140 2.652780 5.049073 3.989766 3.965227 2.192899 5.034105 4.713302 6.437217 5.432986 8.786525 4.222505 3.585772 1.766921 0.000000 4.076113 6.101782 3.981682 6.184894 2.478204 2.753642 2.211271 2.613453 4.227795 1.093799 3.452414 2.142465 3.904705 2.961810 5.060412 3.424973 5.397514 2.608446 7.561306 4.960096 2.095423 3.653722 4.730570 4.655392 0.000000 6.835989 2.346948 6.095724 3.964374 6.184368 2.738440 2.203551 4.201469 2.588900 3.445648 1.091128 3.905556 2.149649 5.038571 2.929922 3.430998 2.710176 5.399208 3.747953 7.557483 4.631950 4.701442 3.632611 2.088832 4.387070 0.000000 2.433613 7.291388 7.566957 8.346603 6.083406 2.771561 3.758882 2.204530 3.223962 4.194289 4.861116 5.492486 6.010279 1.100293 4.577903 6.297903 7.253437 6.273851 8.670950 8.564865 3.108656 2.535116 2.692997 3.649625 3.880535 5.089407 0.000000 2.434050 7.089811 5.990157 7.646560 4.363236 2.823989 3.198321 2.211887 3.941647 3.004868 4.469130 4.171245 5.313993 1.099479 5.237315 5.212882 6.705755 4.678401 8.532182 6.868130 2.543938 3.104213 3.881209 4.325028 2.448053 5.067549 1.807875 0.000000 6.708803 5.263834 8.990988 7.252828 8.428757 3.477433 4.289904 4.314980 2.193312 5.636779 4.225630 6.645149 5.507740 5.386740 1.105649 6.611449 6.029104 8.010318 6.247728 10.357366 4.999113 3.923654 2.518087 2.523193 6.110768 3.486023 5.170090 6.072020 0.000000 5.615721 5.891497 8.251678 7.483791 7.389423 2.807955 3.742644 3.204894 2.196866 4.833391 4.159317 5.965031 5.439592 4.553420 1.105023 6.241720 6.294047 7.156849 7.081119 9.503654 3.638862 2.678504 2.533811 3.111778 5.084856 3.841612 4.657645 5.302049 1.789592 0.000000 6.622230 4.181563 7.466572 5.869946 7.105658 2.821414 3.140483 3.880521 2.201633 4.388091 2.940468 5.216720 4.085782 5.181155 1.103508 5.113368 4.690167 6.578935 5.325922 8.837182 4.257901 3.831231 3.105805 2.569137 5.004186 2.410287 5.286940 5.643762 1.790301 1.785584 0.000000 8.290041 4.064057 2.442745 2.576406 4.047908 5.377900 3.973019 6.276898 6.275470 3.455624 3.451079 2.189307 2.180163 6.790584 6.748404 1.091641 2.687377 2.792743 5.046172 3.839530 6.022797 7.219687 7.230339 6.039738 4.324525 4.322788 7.327851 6.162257 7.588231 7.261233 6.050711 0.000000 10.698000 2.058143 8.392300 3.785065 9.333537 6.620967 6.019419 8.087090 6.080873 7.007920 4.629986 6.888405 4.462808 8.863460 5.910046 5.740610 3.317352 8.258251 1.099150 9.829030 8.506677 8.467068 6.968574 5.292071 8.064211 3.907147 8.744656 8.830302 5.840884 6.908568 5.191915 5.994972 0.000000 11.102609 2.131447 7.514820 2.689568 8.789650 7.032455 6.146332 8.445852 6.825225 6.846763 4.740080 6.413135 4.106171 9.313612 6.596721 5.115499 2.721045 7.623970 1.103023 8.874747 8.642147 8.939524 7.841468 6.195132 7.932414 4.360860 9.399322 9.157566 6.768572 7.465441 5.680841 5.100078 1.816955 0.000000 10.933390 2.131235 7.537405 2.707830 8.799055 7.025524 6.145767 8.469861 6.802209 6.850912 4.740444 6.424396 4.112505 9.067632 6.939966 5.128542 2.731088 7.637891 1.103101 8.898590 8.805349 9.053334 7.718749 5.962970 7.933635 4.361636 9.019748 8.812609 7.077589 7.927627 6.212182 5.118284 1.816533 1.796001 0.000000 8.288373 8.375135 2.131352 6.934898 2.712034 7.546547 6.452433 7.627676 8.908302 5.117011 6.862073 4.111186 6.137223 7.567773 9.689324 4.751265 7.061176 2.728346 9.442640 1.103074 7.021923 8.672607 9.543818 8.973523 5.029089 7.936102 8.379083 6.625340 10.707993 9.861916 9.295333 4.446750 10.362272 9.539624 9.390406 0.000000 9.594115 8.042242 2.056327 6.253514 3.791881 8.182330 6.928070 8.492052 9.444116 5.726026 7.026698 4.453691 6.027041 8.691363 10.023075 4.636732 6.652479 3.311823 8.920362 1.098815 7.870526 9.506794 10.231313 9.441978 5.908401 8.051074 9.487521 7.827621 11.013032 10.253703 9.443737 3.982855 9.924034 8.829038 8.859070 1.816953 0.000000 8.483718 8.380440 2.131185 6.950040 2.707665 7.536035 6.444390 7.579304 8.906699 5.108766 6.858880 4.108038 6.141610 7.838568 9.427067 4.756914 7.070027 2.725358 9.450793 1.103067 6.796039 8.528442 9.620350 9.113301 5.019899 7.929547 8.763012 7.059961 10.485679 9.472243 8.933954 4.459563 10.365606 9.380715 9.572093 1.796920 1.817021 0.000000 C14H18ClNO4 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 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:15,19,20,9,14,8,16,11,10,13,12,7,17,18,1,6,4,5,2,3/E:(2,3)(8,9)(10,11)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38ClOOO1O1NC3CCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s7;s7;s10;s11;s1s8;s9;s12s13;s2s4s13;s3s5s12;s2;s3;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2883887 0.1911025 0.1188312 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= 12880 NPrTT= 64734 LenC2= 10951 LenP2D= 34276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.36D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1358.42347275821 -1358.30351794934 0.119954808872 -1358.61197977449 -0.308461825153 -1358.65501304530 -0.043033270802 -1358.78143138829 -0.126418342991 -1358.78902629041 -0.007594902123 -1358.78961057639 -0.000584285977 -1358.78984249782 -0.000231921438 -1358.78986210365 -0.000019605821 -1358.78984114689 0.000020956756 -1358.78983812221 0.000003024676 -1358.78984188984 -0.000003767627 -1358.78984183940 0.000000050438 -1358.78984190338 -0.000000063976 -1358.78984190559 -0.000000002211 -1358.78984190577 -0.000000000181 -1358.78984190576 0.000000000010 -1358.78984190579 -0.000000000029 -1358.78984191 18 1.353219264378e+03 -6.471977963770e+03 2.119986478445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085210. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 5.30D+02 1.00D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.97D+02 2.94D+00. 114 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.11D+00 1.25D-01. 114 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.79D-04 2.69D-03. 79 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.36D-07 2.50D-05. 12 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.38D-12 2.00D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.26D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.749 -2.619 234.789 -7.942 1.119 103.687 468.896 0.849 406.541 -24.912 9.763 160.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3091.900S 2017-12-17T10:43:12.000+01:00 -100.69000 -18.81028 -18.80784 -18.76071 -18.75905 -14.03739 -10.03072 -10.02923 -9.96552 -9.96165 -9.95495 -9.95387 -9.95072 -9.95008 -9.93260 -9.93209 -9.91848 -9.91803 -9.91141 -9.90160 -9.16861 -6.99430 -6.98084 -6.98055 -1.00916 -1.00797 -0.93084 -0.92910 -0.88606 -0.79366 -0.77336 -0.72175 -0.71340 -0.70215 -0.66495 -0.65783 -0.64546 -0.59831 -0.58547 -0.57650 -0.56490 -0.51207 -0.50079 -0.49314 -0.46671 -0.45215 -0.44517 -0.43515 -0.42660 -0.42448 -0.42343 -0.41892 -0.40770 -0.40324 -0.39865 -0.38738 -0.37779 -0.37380 -0.37221 -0.36773 -0.35949 -0.35847 -0.34748 -0.34387 -0.33516 -0.32955 -0.32514 -0.31744 -0.30777 -0.30285 -0.27164 -0.26010 -0.25808 -0.25637 -0.25499 -0.24078 -0.23209 -0.22841 -0.18266 -0.09456 -0.07459 -0.03253 -0.00582 0.02267 0.03742 0.04326 0.06850 0.06908 0.08274 0.08812 0.09122 0.09667 0.10275 0.11005 0.11717 0.11841 0.13093 0.14045 0.14707 0.15259 0.15698 0.16436 0.16919 0.16937 0.17103 0.17400 0.18113 0.18431 0.18873 0.19273 0.20941 0.21313 0.21529 0.22150 0.22478 0.22710 0.23296 0.23963 0.24596 0.25433 0.25966 0.26084 0.26263 0.27226 0.27938 0.28504 0.29226 0.29450 0.29678 0.31201 0.31615 0.32174 0.32865 0.33784 0.34179 0.35139 0.35861 0.35963 0.37655 0.37768 0.38248 0.39559 0.40038 0.41368 0.42036 0.43595 0.44016 0.45150 0.46219 0.46627 0.48134 0.48828 0.49784 0.50265 0.50476 0.51395 0.52851 0.55005 0.58902 0.60389 0.62007 0.62675 0.65056 0.67340 0.68331 0.68827 0.70361 0.70698 0.71215 0.71508 0.72205 0.74101 0.75429 0.77778 0.81176 0.81676 0.82787 0.83118 0.83518 0.85812 0.85887 0.87004 0.88007 0.89364 0.92305 0.92909 0.94935 0.96765 0.98347 0.99289 1.00906 1.02355 1.04067 1.04398 1.04599 1.06986 1.07711 1.08069 1.09055 1.10198 1.11100 1.11716 1.13498 1.15083 1.15984 1.18111 1.18737 1.20475 1.22345 1.22879 1.24600 1.34731 1.37473 1.45086 1.47915 1.55214 1.66147 1.67306 1.73894 1.75092 5.90389 5.90495 5.92249 8.66537 22.27080 22.47838 22.49074 22.50343 22.50712 22.51240 22.53770 22.58570 22.60640 22.61831 22.63517 22.71757 22.74150 22.79441 31.54815 41.50545 41.51116 41.55290 41.55689 217.54001 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 35 36 37 38 Cl O O O O N C 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 H -0.059196 -0.295173 -0.279689 -0.245676 -0.256138 -0.182170 0.512048 -0.385602 -0.394699 -0.520040 -0.497022 0.269976 0.282320 -0.583989 -0.661766 -0.500803 0.146305 0.152258 -0.500906 -0.500316 0.253795 0.248964 0.223660 0.229193 0.276244 0.280343 0.264010 0.294370 0.219201 0.220435 0.244801 0.308012 0.229867 0.243938 0.243553 0.242206 0.235391 0.242294 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 18 19 20 Cl O O O O N C C C C C C C C C C C C C C -0.059196 -0.295173 -0.279689 -0.245676 -0.256138 -0.182170 0.512048 0.117157 0.058154 -0.243796 -0.216679 0.269976 0.282320 -0.025608 0.022672 -0.192791 0.146305 0.152258 0.216451 0.219575 0.00000 3.71001550e-01 -1.60293846e+00 -8.29097052e-03 2.54749000e+02 -2.61911564e+00 2.34789171e+02 -7.94177143e+00 1.11853021e+00 1.03687121e+02 -8.6921 -1.4812 0.0021 0.0024 0.0030 4.4936 22.8485 33.4094 41.3170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7279 33.4031 41.3104 41.4631 59.6844 77.5422 87.3518 91.3586 98.8032 108.0213 111.2383 127.4076 132.9693 181.8347 199.5982 212.8347 222.8444 224.7001 235.7474 248.1097 269.5226 310.1265 329.6697 330.1683 371.0577 417.0101 464.5870 481.8761 500.6411 547.5097 560.6765 580.6478 674.1781 682.5533 686.6957 723.6540 726.8627 744.6910 779.8820 794.3430 809.7334 826.9010 898.2683 901.6248 915.9896 939.7243 953.7821 969.8391 976.5943 1003.6849 1029.1207 1042.4937 1077.0585 1095.8103 1101.8118 1111.1770 1113.5978 1114.5881 1147.7219 1151.1235 1170.2143 1199.5617 1210.9147 1244.6669 1254.3207 1285.2042 1295.6627 1296.9831 1345.2796 1356.7926 1391.2600 1395.1418 1397.5648 1422.8077 1426.8871 1451.3616 1451.7543 1452.6224 1459.0334 1463.1978 1464.5352 1468.6391 1470.4277 1478.8966 1488.1969 1509.2025 1589.7917 1605.9184 1622.9186 1633.5424 2985.9406 2996.4319 3003.6112 3003.9518 3013.5620 3045.0475 3060.7041 3070.1944 3081.7700 3095.0970 3105.0289 3105.0903 3145.5540 3146.4179 3149.8810 3162.3494 3190.7606 3195.8105 6.1511 9.8011 5.1050 5.7528 4.5345 3.2802 3.2952 2.2433 1.3161 1.4585 2.3984 3.2278 3.1388 3.3318 2.4080 2.3866 2.9309 4.5707 3.0538 3.7330 5.0322 4.3293 4.1228 4.7645 3.6584 4.9232 4.9411 5.4295 4.2023 3.5201 5.9375 4.2484 3.5975 4.2168 6.0280 5.6543 3.4172 7.1470 1.1920 1.1944 3.8490 5.6922 1.7949 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