Gaussian 09 GINC-KIMIK2072 CBGUSER 000198113 EM64L-G09RevD.01 6-Nov-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 287.16746099999983 0 1 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29436.inp" -scrdir="/scratch/" chk=000198113.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198113 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 32 31 16 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 18 18 18 19 19 19 2 4 5 6 9 12 13 14 15 8 12 15 10 11 20 21 22 23 24 25 26 16 18 27 28 19 29 30 17 17 31 32 33 34 35 36 37 38 1.9003 1.6263 1.6409 1.7346 1.4938 1.3512 1.4662 1.4663 1.359 1.3091 1.3718 1.3691 1.5195 1.5165 1.1119 1.0984 1.096 1.0985 1.0961 1.1 1.0975 1.4321 1.5152 1.1082 1.1102 1.5171 1.1065 1.1078 1.4164 1.3797 1.09 1.0888 1.0968 1.0999 1.1 1.0951 1.0994 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 1 1 1 4 4 5 9 2 2 2 8 7 3 3 3 10 10 11 9 9 9 21 21 22 9 9 9 24 24 25 3 3 7 4 4 4 18 18 27 5 5 5 19 19 29 6 6 8 12 12 17 15 15 16 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 4 5 6 5 6 6 12 13 14 15 12 15 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 16 16 18 27 28 27 28 28 19 29 30 29 30 30 8 17 17 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 124.8012 116.3777 114.2045 96.0362 106.8304 92.8345 119.1287 117.6905 116.6105 107.7077 118.625 120.8515 100.7018 108.211 107.7951 114.1532 112.461 112.5624 111.2821 111.2039 111.6555 107.9853 106.6946 107.8083 111.5149 111.3225 111.6852 107.3286 107.6525 107.0983 121.4045 115.6116 122.9833 110.1466 111.3937 99.3696 113.3523 112.3742 109.3765 102.6827 109.1088 109.4429 112.156 112.1169 110.9697 112.0354 124.2356 123.7289 117.9973 119.2675 122.7351 115.8085 120.7497 123.4418 111.1116 112.7514 111.3334 106.877 107.291 107.1852 111.5517 111.0061 111.0542 108.3737 108.3191 106.3404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 6 1 4 6 1 4 5 12 12 12 9 9 2 2 2 2 2 2 2 2 12 8 8 7 7 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 3 3 7 7 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 8 8 12 12 31 31 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 5 5 5 6 6 6 9 9 9 12 12 13 13 13 14 14 14 15 15 8 12 12 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 13 13 13 14 14 14 15 15 15 10 11 20 7 16 18 27 28 19 29 30 8 17 15 3 16 6 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 17 31 17 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 32 16 32 15 32 15 32 -3.9972 -132.1366 133.0483 46.8076 -179.3203 -72.058 67.1316 -75.0277 -172.207 -160.9589 79.0045 -42.9885 0.095 179.8154 81.1307 -45.5383 -160.7388 179.5014 60.3532 -61.244 8.6499 -171.3279 0.5376 178.8111 -0.8884 -179.879 0.099 60.2108 -179.3548 -58.8913 175.8888 -63.6768 56.7867 -54.2886 66.1458 -173.3907 168.6499 -71.5114 48.1499 57.4403 177.2791 -63.0597 -72.3318 47.5069 167.1682 -179.1385 0.7509 0.577 -179.5336 155.7771 -84.264 36.2497 -78.6588 41.3001 161.8137 45.9886 165.9475 -73.5389 -179.3188 -58.342 59.7408 -62.3222 58.6547 176.7375 63.3102 -175.7129 -57.6301 179.5795 -0.385 -0.3958 179.6396 0.0582 -179.9783 -179.827 0.1364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 63289 LenC2= 10963 LenP2D= 32976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.84D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00286 0.00448 0.00544 0.00554 0.00734 0.00881 0.01096 0.01747 0.01833 0.01988 0.02082 0.02091 0.02132 0.02232 0.02549 0.02717 0.02838 0.04130 0.04990 0.05174 0.05265 0.05517 0.05571 0.05629 0.05646 0.05674 0.05694 0.05771 0.05777 0.05804 0.05847 0.06143 0.08158 0.11035 0.11598 0.11831 0.13342 0.13475 0.14085 0.15501 0.15807 0.15957 0.15969 0.15999 0.16000 0.16001 0.16003 0.16010 0.16018 0.16028 0.16047 0.16076 0.16308 0.16775 0.18290 0.18467 0.19703 0.21064 0.22225 0.22490 0.22792 0.22979 0.24662 0.24732 0.25046 0.25252 0.26593 0.27625 0.30359 0.30575 0.30694 0.30926 0.31208 0.32475 0.32588 0.32814 0.32837 0.32974 0.33507 0.33668 0.33708 0.33758 0.33799 0.33851 0.33894 0.33987 0.34043 0.34099 0.34157 0.34233 0.34371 0.34821 0.34958 0.35836 0.36120 0.38351 0.39776 0.40747 0.42361 0.44943 0.47444 0.48659 0.49297 0.51641 0.55221 0.59396 0.61384 RFO step: Lambda=-3.03061789D-08. 1 2 0.00075961 0.00000035 0.00000025 0.00000001 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 A66 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 3.89500 3.22771 3.23967 3.42460 2.85907 2.60400 2.84024 2.82577 2.61682 2.59863 2.57856 2.56235 2.89030 2.89999 2.08911 2.08483 2.08795 2.08678 2.08911 2.08295 2.08725 2.70140 2.88733 2.08641 2.08367 2.88223 2.08926 2.09288 2.69120 2.63396 2.06436 2.06361 2.09142 2.08513 2.08537 2.08969 2.08436 2.08399 2.12274 2.06357 2.00700 1.67571 1.86118 1.65458 2.06469 2.08550 2.06512 2.06672 2.06843 2.09341 1.82432 1.90670 1.86630 1.99029 1.94930 1.92020 1.93575 1.91585 1.93202 1.89352 1.89345 1.89222 1.91455 1.93348 1.92970 1.88670 1.89018 1.90820 2.08965 2.04093 2.15255 1.92469 1.90167 1.79024 1.97704 1.95903 1.90141 1.84727 1.89010 1.90304 1.95577 1.95575 1.90933 2.04764 2.07863 2.15681 2.05520 2.08927 2.13870 2.03994 2.10142 2.14183 1.90863 1.93854 1.93427 1.88943 1.89053 1.90127 1.91475 1.93143 1.93173 1.89415 1.89659 1.89439 -0.45004 -2.69402 1.89878 0.84627 3.13123 -1.27882 1.15090 -1.25758 -2.96357 -2.75062 1.39595 -0.68156 0.00011 3.13170 1.64121 -0.53894 -2.55234 -2.92487 1.25819 -0.81793 0.22096 -2.93586 0.00273 3.12338 -0.00755 3.12815 0.00253 1.03191 3.12412 -1.07083 3.11293 -1.07804 1.01020 -0.97983 1.11239 -3.08256 3.10275 -1.09895 1.01931 1.06902 -3.13268 -1.01443 -1.13671 0.94478 3.06304 -3.12427 0.01161 0.00693 -3.14038 3.02774 -1.17122 0.94479 -1.11902 0.96521 3.08121 1.04343 3.12766 -1.03951 -3.12098 -1.03143 1.06944 -1.06424 1.02531 3.12617 1.08987 -3.10376 -1.00290 -3.12837 0.01475 -0.00302 3.14011 -0.00154 3.13848 -3.13725 0.00277 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00004 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00008 -0.00008 0.00017 0.00015 0.00016 0.00014 0.00012 0.00013 0.00019 0.00017 0.00019 -0.00009 -0.00012 0.00005 0.00003 0.00063 0.00053 0.00056 0.00058 0.00049 0.00051 0.00058 0.00049 0.00051 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00007 -0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 -0.00006 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00002 -0.00004 -0.00001 0.00007 0.00011 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00007 0.00004 -0.00010 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00001 -0.00003 0.00006 -0.00001 -0.00001 0.00013 0.00013 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00007 -0.00006 0.00004 0.00000 -0.00002 -0.00008 0.00000 0.00002 0.00003 0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00009 -0.00008 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00040 0.00048 0.00041 0.00056 0.00052 0.00051 -0.00004 -0.00003 -0.00006 0.00000 0.00003 -0.00001 -0.00008 0.00034 0.00012 0.00014 0.00015 0.00073 0.00075 0.00075 0.00012 0.00007 0.00002 0.00036 -0.00009 -0.00003 0.00002 -0.00009 -0.00011 -0.00011 -0.00010 -0.00012 -0.00012 -0.00007 -0.00009 -0.00009 0.00004 0.00002 0.00004 0.00008 0.00006 0.00007 0.00006 0.00004 0.00006 -0.00032 -0.00031 0.00012 0.00013 0.00057 0.00044 0.00047 0.00062 0.00049 0.00052 0.00061 0.00049 0.00051 0.00025 0.00022 0.00022 0.00015 0.00013 0.00012 0.00024 0.00021 0.00021 0.00006 0.00002 0.00001 -0.00004 -0.00007 -0.00003 -0.00008 -0.00004 3.89495 3.22765 3.23963 3.42454 2.85905 2.60398 2.84025 2.82578 2.61688 2.59864 2.57860 2.56235 2.89030 2.90000 2.08911 2.08483 2.08794 2.08678 2.08912 2.08295 2.08725 2.70139 2.88734 2.08642 2.08366 2.88221 2.08925 2.09289 2.69118 2.63395 2.06437 2.06361 2.09143 2.08514 2.08535 2.08969 2.08436 2.08398 2.12273 2.06350 2.00704 1.67573 1.86115 1.65465 2.06468 2.08549 2.06525 2.06685 2.06842 2.09340 1.82429 1.90671 1.86629 1.99027 1.94930 1.92023 1.93576 1.91580 1.93204 1.89353 1.89345 1.89223 1.91454 1.93349 1.92971 1.88669 1.89019 1.90820 2.08965 2.04093 2.15256 1.92472 1.90173 1.79017 1.97698 1.95907 1.90142 1.84726 1.89002 1.90304 1.95579 1.95578 1.90937 2.04765 2.07858 2.15684 2.05520 2.08924 2.13873 2.03993 2.10145 2.14181 1.90863 1.93849 1.93436 1.88935 1.89057 1.90127 1.91474 1.93141 1.93176 1.89414 1.89660 1.89438 -0.44964 -2.69354 1.89920 0.84684 3.13175 -1.27831 1.15086 -1.25761 -2.96363 -2.75063 1.39597 -0.68158 0.00003 3.13205 1.64133 -0.53880 -2.55219 -2.92414 1.25894 -0.81718 0.22109 -2.93579 0.00274 3.12374 -0.00764 3.12812 0.00255 1.03182 3.12401 -1.07094 3.11283 -1.07816 1.01007 -0.97989 1.11230 -3.08265 3.10279 -1.09893 1.01935 1.06909 -3.13262 -1.01435 -1.13664 0.94482 3.06310 -3.12459 0.01130 0.00705 -3.14025 3.02831 -1.17078 0.94526 -1.11840 0.96570 3.08173 1.04405 3.12815 -1.03901 -3.12073 -1.03120 1.06965 -1.06409 1.02544 3.12630 1.09011 -3.10355 -1.00269 -3.12831 0.01477 -0.00301 3.14007 -0.00161 3.13845 -3.13733 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.003424 0.000760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.316646e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 16 16 17 18 18 18 19 19 19 2 4 5 6 9 12 13 14 15 8 12 15 10 11 20 21 22 23 24 25 26 16 18 27 28 19 29 30 17 17 31 32 33 34 35 36 37 38 2.0611 1.708 1.7144 1.8122 1.513 1.378 1.503 1.4953 1.3848 1.3751 1.3645 1.3559 1.5295 1.5346 1.1055 1.1032 1.1049 1.1043 1.1055 1.1023 1.1045 1.4295 1.5279 1.1041 1.1026 1.5252 1.1056 1.1075 1.4241 1.3938 1.0924 1.092 1.1067 1.1034 1.1035 1.1058 1.103 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 1 1 1 4 4 5 9 2 2 2 8 7 3 3 3 10 10 11 9 9 9 21 21 22 9 9 9 24 24 25 3 3 7 4 4 4 18 18 27 5 5 5 19 19 29 6 6 8 12 12 17 15 15 16 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 18 18 18 19 19 19 19 19 19 4 5 6 5 6 6 12 13 14 15 12 15 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 7 16 16 18 27 28 27 28 28 19 29 30 29 30 30 8 17 17 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 121.6241 118.2336 114.9928 96.0112 106.6375 94.8007 118.2979 119.4902 118.3225 118.4145 118.5126 119.9435 104.5257 109.2456 106.9309 114.0352 111.6866 110.0192 110.9105 109.7701 110.6969 108.4909 108.4865 108.4163 109.6957 110.7801 110.5636 108.1001 108.2996 109.3317 119.7283 116.9369 123.3322 110.2765 108.9579 102.5731 113.2761 112.2441 108.943 105.841 108.2947 109.0362 112.0575 112.0561 109.3966 117.3209 119.0966 123.5763 117.7541 119.7066 122.5384 116.8799 120.4022 122.7178 109.3565 111.0704 110.8254 108.2561 108.3192 108.9349 109.7068 110.6627 110.6801 108.5267 108.6666 108.5405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 6 1 4 6 1 4 5 12 12 12 9 9 2 2 2 2 2 2 2 2 12 8 8 7 7 3 3 3 11 11 11 20 20 20 3 3 3 10 10 10 20 20 20 3 3 7 7 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 8 8 12 12 31 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 4 4 4 5 5 5 6 6 6 9 9 9 12 12 13 13 13 14 14 14 15 15 8 12 12 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 13 13 13 14 14 14 15 15 15 10 11 20 7 16 18 27 28 19 29 30 8 17 15 3 16 6 17 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 17 31 17 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 32 16 32 15 32 15 -25.7854 -154.3562 108.7923 48.4878 179.4063 -73.2708 65.9415 -72.054 -169.7999 -157.599 79.9818 -39.0508 0.0064 179.4334 94.0345 -30.8788 -146.238 -167.5827 72.089 -46.8642 12.6603 -168.2121 0.1562 178.9563 -0.4323 179.2297 0.1448 59.1239 178.9988 -61.3538 178.3577 -61.7674 57.8801 -56.1399 63.7351 -176.6175 177.7746 -62.9651 58.4022 61.2501 -179.4896 -58.1223 -65.1285 54.1319 175.4991 -179.0077 0.6652 0.3968 -179.9303 173.4765 -67.1058 54.1324 -64.1153 55.3023 176.5406 59.7843 179.2019 -59.5598 -178.8187 -59.0963 61.2743 -60.9766 58.7458 179.1165 62.4451 -177.8324 -57.4618 -179.2426 0.8452 -0.173 179.9148 -0.088 179.8219 -179.751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.16746099999983 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.900310 0.000000 6.071271 5.978945 0.000000 3.127892 1.626304 6.062761 0.000000 3.012417 1.640931 7.479138 2.428740 0.000000 3.053330 1.734579 5.369345 2.699478 2.446003 0.000000 3.927993 3.705678 2.374753 3.764871 5.269888 3.490743 0.000000 2.997864 2.440401 3.550656 2.707216 3.971892 2.262107 1.309140 0.000000 6.362276 6.465125 1.493796 6.355299 8.054542 6.225594 2.796385 4.105389 0.000000 7.616117 7.862564 2.320230 7.851687 9.453194 7.523178 4.202811 5.495638 1.519543 0.000000 6.874162 6.665647 2.438678 6.181925 8.185420 6.519909 3.196847 4.400741 1.516508 2.548456 0.000000 4.961487 4.703762 1.351198 4.891646 6.161958 4.018333 1.371842 2.305769 2.454014 3.588486 3.116528 0.000000 3.403765 2.647770 6.033282 1.466190 3.652727 3.908978 3.765618 3.090207 5.971833 7.470327 5.681746 5.069612 0.000000 3.381405 2.645384 8.185935 3.829999 1.466271 3.000287 6.115981 4.829941 8.879780 10.184879 9.203660 6.858144 4.991051 0.000000 3.391702 2.507879 4.019086 3.148951 3.678981 1.358951 2.329469 1.369066 4.948686 6.207043 5.324046 2.668611 4.016903 4.291724 0.000000 5.291311 4.818420 2.355740 5.231149 6.043909 3.651442 2.464113 2.779188 3.743844 4.628829 4.372854 1.432086 5.770965 6.546840 2.368803 0.000000 4.617985 3.889450 3.610112 4.497185 4.898146 2.453303 2.827402 2.456414 4.863555 5.896835 5.371147 2.410269 5.336303 5.306311 1.416392 1.379679 0.000000 3.689445 3.315715 7.399189 2.444558 3.895618 4.899070 5.113267 4.397336 7.228248 8.686485 6.977326 6.454716 1.515201 5.121997 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0.78111 0.00179 0.15572 0.22008 1.17420 0.81438 0.72731 0.67274 0.89394 0.90430 0.93769 0.15733 0.16624 0.22091 1.17421 0.81434 0.72821 0.66865 0.87980 0.93319 0.91425 0.13998 0.22382 0.19636 0.51057 0.25116 0.51127 0.25319 0.51191 0.27652 0.51037 0.26229 0.51135 0.26730 0.50946 0.22858 0.50995 0.26373 0.50734 0.23494 0.51343 0.26488 0.51405 0.25955 0.51141 0.26421 0.50998 0.21862 0.51001 0.21861 0.51105 0.27199 0.50894 0.24726 0.50763 0.24941 0.51234 0.28251 0.50999 0.25504 0.51023 0.25698 -3.1799 -0.8734 -0.5238 3.3390 -114.8132 -112.8002 -135.0417 -4.6623 0.9597 0.2453 6.0718 8.0849 -14.1567 -4.6623 0.9597 0.2453 -117.3800 -21.5144 6.2304 -33.3777 -7.7558 20.4123 -55.3831 -6.8003 -9.9271 -7.5098 -7149.9212 -1675.2482 -689.3847 -127.7820 158.5319 141.3559 -17.2580 152.5215 -28.8250 -1486.1899 -1408.2111 -421.3750 2.9369 55.5254 21.1459 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 0 287.16746099999983 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061147 0.000000 6.832655 6.494533 0.000000 3.295087 1.708029 6.651117 0.000000 3.245084 1.714360 7.917141 2.543558 0.000000 3.269370 1.812219 5.465416 2.823823 2.596764 0.000000 4.702659 4.268433 2.371823 4.349424 5.798580 3.610588 0.000000 3.620236 2.911794 3.618899 3.150379 4.424047 2.340879 1.375136 0.000000 7.169007 7.019652 1.512956 6.958077 8.573676 6.324336 2.775759 4.150309 0.000000 8.392541 8.412917 2.406060 8.452714 9.974083 7.655648 4.200265 5.561760 1.529479 0.000000 7.705261 7.257956 2.484889 6.837921 8.739101 6.648752 3.213352 4.471089 1.534608 2.570273 0.000000 5.659445 5.171922 1.377979 5.425824 6.553149 4.087499 1.364517 2.354636 2.482843 3.672530 3.177955 0.000000 3.620548 2.775579 6.408910 1.502992 3.942517 3.871924 4.098220 3.229721 6.385803 7.866483 6.160522 5.370789 0.000000 3.662511 2.758172 8.600689 3.982920 1.495333 3.202869 6.650025 5.304842 9.395873 10.703916 9.741404 7.231523 5.320528 0.000000 3.779834 2.754991 4.081221 3.419943 3.915821 1.384764 2.364523 1.355936 4.988735 6.296305 5.391670 2.703409 4.026605 4.554572 0.000000 5.826452 5.143252 2.393130 5.652744 6.261857 3.668576 2.459495 2.806500 3.783777 4.757022 4.444170 1.429519 5.963629 6.727552 2.401208 0.000000 4.983844 4.075990 3.655963 4.780359 5.001219 2.421502 2.829941 2.450015 4.899748 6.012421 5.438276 2.417028 5.394883 5.387277 1.424122 1.393831 0.000000 3.936381 3.580541 7.761402 2.486999 4.465357 5.062614 5.454526 4.616294 7.593994 9.018995 7.374748 6.772649 1.527911 5.774636 5.393828 7.403783 6.798952 0.000000 4.972830 4.022589 10.008017 4.887096 2.409856 4.548812 8.038641 6.676980 10.803260 12.145695 11.048397 8.631339 6.263810 1.525210 5.930431 8.089889 6.723024 6.519869 0.000000 6.369468 6.454925 2.117867 6.450232 8.089444 5.991333 2.441719 3.731411 1.105509 2.193421 2.176863 2.605464 5.775662 8.911303 4.734830 3.987478 4.898802 6.870523 10.340088 0.000000 8.251574 8.461917 2.638258 8.715082 10.023352 7.673085 4.418677 5.704517 2.181957 1.103243 3.522471 3.801802 8.209568 10.618723 6.332315 4.730703 5.969210 9.335760 12.100070 2.524821 0.000000 8.873615 9.000622 3.388507 8.930725 10.614538 8.415939 4.857224 6.211140 2.168711 1.104893 2.838793 4.563712 8.178356 11.411417 7.090230 5.753803 6.951703 9.212911 12.847620 2.556388 1.791963 0.000000 9.185909 9.027221 2.654804 9.029095 10.511853 8.108164 4.774202 6.126435 2.180041 1.104278 2.822741 4.026476 8.529257 11.234546 6.726684 4.921916 6.263177 9.762162 12.648420 3.108357 1.791414 1.791962 0.000000 8.210238 7.898709 3.447202 7.369754 9.427551 7.483764 4.007787 5.226470 2.172722 2.835063 1.105512 4.164619 6.497999 10.487563 6.276333 5.490954 6.447218 7.556904 11.784571 2.545001 3.843647 2.656029 3.187423 0.000000 7.017105 6.396016 2.764368 5.838791 7.830278 5.874071 2.667988 3.740738 2.184085 3.519616 1.102252 2.956777 5.175346 8.912063 4.713326 4.192218 4.956430 6.431659 10.164425 2.489084 4.350442 3.839406 3.828953 1.787252 0.000000 8.545612 7.933648 2.724773 7.500042 9.317480 7.139093 3.910519 5.129993 2.183057 2.823935 1.104525 3.566885 6.947497 10.296853 5.864806 4.608934 5.697144 8.229837 11.570828 3.095938 3.826773 3.195919 2.626782 1.791348 1.800274 0.000000 3.236759 2.817701 5.569998 2.134521 4.320773 3.698932 3.252871 2.527194 5.492209 6.933997 5.442363 4.584321 1.104080 5.550021 3.558966 5.309953 4.892906 2.210595 6.687903 4.795791 7.215402 7.242433 7.661902 5.782681 4.550039 6.309980 0.000000 4.657610 3.564425 6.326007 2.048485 4.586690 4.324190 4.175210 3.505602 6.248059 7.753650 5.767735 5.382131 1.102630 6.029773 4.327632 6.027792 5.577640 2.196774 6.895129 5.781315 8.232919 8.042066 8.321968 6.081032 4.716023 6.464707 1.795879 0.000000 4.079662 3.075372 8.149358 4.389143 2.120436 2.853219 6.406540 5.125862 9.090466 10.343642 9.497516 6.790122 5.754125 1.105586 4.145138 6.099410 4.723866 6.439263 2.194330 8.702101 10.222677 11.130057 10.799020 10.325868 8.723678 9.968937 5.868429 6.378588 0.000000 3.097203 2.888159 8.704734 4.317467 2.131409 3.579390 6.737603 5.431818 9.429114 10.680387 9.899820 7.369460 5.464468 1.107505 4.808451 6.954556 5.684706 5.771863 2.195780 8.843954 10.512854 11.347691 11.293219 10.596442 9.125354 10.537687 5.560586 6.317941 1.806150 0.000000 6.819252 6.162677 2.610164 6.706113 7.182791 4.594658 3.430088 3.897575 4.119765 4.801347 4.838374 2.187383 7.043571 7.536306 3.419560 1.092413 2.184967 8.492337 8.865820 4.524529 4.702479 5.874110 4.763806 5.906124 4.777098 4.797406 6.393234 7.064905 6.807455 7.780838 0.000000 5.449274 4.451587 4.572151 5.306571 5.038603 2.663723 3.920824 3.424319 5.902845 6.927753 6.443429 3.433699 6.137490 5.180591 2.189670 2.186467 1.092015 7.499509 6.422180 5.950220 6.823976 7.910678 7.097124 7.478172 5.974897 6.609763 5.744861 6.343874 4.344841 5.561751 2.571640 0.000000 4.682961 4.546677 7.891715 3.440683 5.551946 5.922736 5.701541 5.097255 7.510814 8.878492 7.205773 7.055170 2.163403 6.850894 6.060129 7.862915 7.427014 1.106734 7.622149 6.755649 9.253747 8.941047 9.655609 7.226342 6.316624 8.107059 2.574483 2.530860 7.489494 6.800273 8.939101 8.220624 0.000000 3.239521 3.380323 8.037656 2.810457 4.255398 5.045458 5.704644 4.789109 7.920042 9.292289 7.901331 7.008027 2.182711 5.380060 5.482148 7.576378 6.901586 1.103405 6.157618 7.105512 9.486152 9.504301 10.099663 8.106531 7.023009 8.805416 2.544346 3.112574 6.122748 5.186288 8.667316 7.554776 1.790940 0.000000 4.629763 3.977055 8.580983 2.703052 4.460242 5.476831 6.274825 5.355818 8.476874 9.936416 8.149326 7.547865 2.179720 5.808420 5.980362 8.077079 7.373410 1.103531 6.311002 7.822270 10.295124 10.152001 10.624134 8.351687 7.150000 8.933957 3.119957 2.550172 6.550333 5.931030 9.154904 7.982531 1.791755 1.795973 0.000000 5.597733 4.885565 10.649446 5.912431 3.386247 5.250748 8.782649 7.445832 11.516609 12.801913 11.858310 9.282137 7.275063 2.164847 6.603635 8.635802 7.257043 7.525513 1.105816 11.056979 12.680851 13.540140 13.296683 12.625902 11.018668 12.366183 7.623532 7.941484 2.539673 2.550148 9.336370 6.836915 8.619752 7.085206 7.355852 0.000000 5.647808 4.338898 10.073041 4.937102 2.646504 4.644660 8.160436 6.815359 10.911160 12.285767 11.038770 8.699133 6.388507 2.174885 6.012243 8.103013 6.731250 6.755284 1.102998 10.539539 12.313538 13.012693 12.711645 11.805843 10.119663 11.479174 6.908164 6.860516 2.538659 3.109055 8.843321 6.376071 7.859862 6.565428 6.442632 1.792917 0.000000 4.994652 4.217788 10.528605 4.887951 2.665114 5.123719 8.427401 7.053399 11.198986 12.573613 11.392593 9.159641 6.145265 2.174954 6.488223 8.762334 7.433844 6.143431 1.102799 10.662463 12.557291 13.203962 13.135913 12.050746 10.474733 11.980866 6.662588 6.819784 3.107534 2.531860 9.608233 7.253544 7.227137 5.723571 5.834959 1.794330 1.790623 0.000000 0.5524948 0.1465047 0.1293820 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= 234 234 235 235 235 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 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= 63289 LenC2= 10698 LenP2D= 31954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.93D-03 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= 232 232 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1578.49754288922 -1578.54481498380 -0.047272094582 -1578.85126910353 -0.306454119730 -1578.81750262820 0.033766475335 -1578.95632259401 -0.138819965814 -1578.97386349469 -0.017540900676 -1578.97671505265 -0.002851557962 -1578.97710151871 -0.000386466058 -1578.97714372828 -0.000042209570 -1578.97714758139 -0.000003853112 -1578.97708884943 0.000058731956 -1578.97708967555 -0.000000826119 -1578.97708945163 0.000000223921 -1578.97709039990 -0.000000948271 -1578.97709044393 -0.000000044033 -1578.97709044829 -0.000000004359 -1578.97709044872 -0.000000000422 -1578.97709044884 -0.000000000124 -1578.97709044888 -0.000000000041 -1578.97709045 19 1.574348359888e+03 -7.443432206117e+03 2.428447463508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25105124e+00 -3.43604397e-01 -2.06098415e-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 16 15 8 8 8 8 7 7 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 1 -0.000754588 0.016923382 0.089101080 0.007356657 -0.008269404 -0.024967620 -0.005513582 -0.000885822 0.001450541 -0.003906669 0.020858893 -0.026218253 0.031659066 -0.002372282 -0.011248147 -0.006186611 -0.021693426 -0.011372945 -0.047831039 0.010939119 0.008080619 0.025691940 -0.023433512 -0.013099045 -0.004811860 -0.005717299 0.004440766 -0.007092120 0.003044972 0.006737989 0.006404402 0.008468593 -0.007119810 0.014562747 -0.011818992 -0.004740837 -0.011300193 0.010157766 -0.017205400 0.012419512 -0.003248369 -0.004671772 -0.020111119 -0.006597547 -0.002225963 -0.013085018 0.006742806 0.002986510 0.017444925 0.002215777 -0.001474352 0.007582473 0.007195091 0.006208809 0.006789134 -0.002418481 -0.002528861 -0.002771740 0.000323218 -0.003917792 0.002166087 -0.001268009 0.003249734 -0.002112327 0.005486630 0.001930295 -0.000290590 -0.000406627 -0.005008720 -0.003142171 0.004583690 0.002971755 0.002890923 0.000250673 0.000846301 -0.004425077 -0.004064084 -0.000864023 0.002221400 -0.002406619 -0.001349460 -0.000647743 0.005029175 0.006888391 0.000945855 -0.000128739 0.002457437 -0.001585198 -0.002147227 -0.000209109 -0.001376118 -0.000764958 0.000036893 0.000652363 -0.002064432 -0.000611580 -0.003427505 0.005628814 -0.001015128 -0.000616685 -0.003011689 0.002396435 0.000317518 -0.000995738 -0.003993888 0.003903780 -0.004963751 0.003272582 -0.002496558 -0.002407195 -0.001840537 0.000475725 0.003235604 0.002627103 0.089101080 0.012860224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1579.02200704969 -1579.02201234752 -0.000005297827 -1579.02201223703 0.000000110490 -1579.02201236804 -0.000000131009 -1579.02201236840 -0.000000000360 -1579.02201237044 -0.000000002040 -1579.02201237053 -0.000000000093 -1579.02201237052 0.000000000007 -1579.02201237 8 1.572911484730e+03 -7.270585715342e+03 2.342952902753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.060796 -76.512755 -18.813509 -18.804385 -18.797341 -18.794365 -14.047277 -14.042712 -10.012208 -10.008610 -9.964958 -9.957267 -9.949660 -9.949570 -9.947632 -9.893769 -9.892155 -9.890287 -9.884309 -7.661459 -6.480803 -5.688120 -5.673960 -5.673779 -4.697332 -4.697033 -4.696576 -0.999961 -0.989132 -0.958594 -0.931661 -0.928691 -0.766518 -0.759537 -0.717237 -0.708671 -0.680903 -0.667670 -0.630078 -0.627745 -0.599348 -0.582907 -0.555447 -0.548418 -0.533461 -0.494067 -0.488200 -0.477613 -0.457251 -0.427722 -0.422299 -0.420615 -0.413500 -0.405286 -0.400642 -0.395941 -0.386600 -0.377194 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0.658923 0.692948 0.697631 0.745627 0.792062 0.799394 0.802781 0.819560 0.823104 0.831388 0.843554 0.848727 0.865848 0.881015 0.892728 0.908174 0.930166 0.934100 0.948802 0.954753 0.973130 0.981294 0.995082 1.007787 1.028364 1.037448 1.054156 1.065173 1.074651 1.083862 1.093954 1.098569 1.108049 1.117753 1.126110 1.138937 1.152430 1.163745 1.177761 1.194062 1.256285 1.261742 1.275467 1.302453 1.373242 1.393695 1.508418 1.560453 1.622566 1.763939 1.808769 4.580344 4.682849 4.792392 5.140644 5.157263 5.209178 6.283154 7.307604 22.268328 22.457496 22.478353 22.484957 22.486786 22.546114 22.617614 22.623946 22.629184 22.633645 22.696795 31.450356 31.557778 41.437611 41.471487 41.546648 41.567348 166.647962 191.499019 121.096256 106.133240 29.115930 29.115817 29.117429 29.117499 22.046096 22.046646 15.955725 15.955843 15.960749 15.960360 15.954739 15.960145 15.954621 15.956010 15.956642 15.956142 15.956694 18.392816 15.611331 17.447924 17.469631 17.469980 14.678745 14.675492 14.677714 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1.823590 1.824496 2.150584 1.748372 1.817380 2.315940 2.336137 2.424475 2.555875 2.442492 2.279536 2.160266 2.174046 2.157167 2.139178 2.648557 2.186565 3.015523 2.583216 2.490226 2.496626 2.132843 2.414086 2.431038 2.598099 2.542947 2.414696 2.493196 2.442695 2.565083 2.574280 2.319437 2.659276 2.694968 2.638454 2.718721 2.670035 2.656687 2.702046 2.763278 2.768185 2.921524 3.051354 2.910512 2.865697 2.919646 2.927919 3.094204 2.842536 2.948154 2.658606 2.808949 2.876968 3.000331 2.613726 2.685887 2.523865 2.620221 2.700169 2.675768 2.647710 2.595641 2.874229 2.867050 2.682457 2.872610 2.862921 2.811298 2.939454 2.761702 2.832078 3.104692 3.182239 3.419514 4.276198 4.748975 4.966058 5.371070 5.410133 11.793601 11.470361 11.479927 13.836059 13.841843 13.774624 25.412980 29.530489 57.409471 57.406551 57.405645 57.412284 57.407066 57.393971 57.381832 57.373034 57.381514 57.397981 57.388758 80.093483 80.043951 105.851695 105.847982 105.843593 105.840803 431.502311 494.996380 1.572911484730D+03 PT5597.500S Mon Nov 6 00:49:36 2017 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 S P O O O O N N 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 H -0.144951 0.800511 -0.267386 -0.446614 -0.467919 -0.433333 -0.156715 -0.206360 0.050965 -0.710046 -0.719312 0.197735 -0.242777 -0.210497 0.364742 -0.281246 -0.256898 -0.669045 -0.672799 0.238268 0.235544 0.211567 0.227340 0.221349 0.261953 0.226323 0.257720 0.221686 0.226401 0.224379 0.271396 0.271384 0.216952 0.243804 0.242963 0.205150 0.234975 0.232793 0.00000 -18.79437 -14.04728 -14.04271 -10.01221 -10.00861 -9.96496 -9.95727 -9.94966 -9.94957 -9.94763 -9.89377 -9.89215 -9.89029 -9.88431 -7.66146 -6.48080 -5.68812 -5.67396 -5.67378 -4.69733 -4.69703 -4.69658 -0.99996 -0.98913 -0.95859 -0.93166 -0.92869 -0.76652 -0.75954 -0.71724 -0.70867 -0.68090 -0.66767 -0.63008 -0.62775 -0.59935 -0.58291 -0.55545 -0.54842 -0.53346 -0.49407 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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|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 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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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74114 1.22721 0.97899 1.00879 1.08406 0.91810 1.80487 1.80415 1.78396 0.21090 0.21091 0.21402 0.76644 0.75863 0.50392 0.91575 0.89322 0.40036 0.74236 1.22714 0.95643 1.02428 1.03481 0.47124 1.82738 1.82699 1.83097 0.16657 0.16647 0.16292 0.51617 0.51393 0.60095 0.38351 0.35465 0.29589 1.13236 0.85931 0.94651 0.91191 1.03358 1.11873 1.27135 0.23359 0.32540 0.45378 1.13248 0.85931 0.94615 0.95326 1.23588 1.02499 1.12392 0.46854 0.29228 0.42524 1.13248 0.85931 0.94481 0.96196 1.07543 1.13045 1.18093 0.36817 0.37201 0.44793 1.13244 0.85926 0.94592 0.93931 0.99962 1.15316 1.25032 0.25615 0.45325 0.47782 1.15994 0.83006 0.90146 0.78984 0.85422 1.11474 0.88779 0.02203 0.27350 0.30819 1.15992 0.83006 0.89899 0.78494 0.91533 1.06606 0.88327 0.11699 0.20031 0.29476 1.17452 0.81405 0.75324 0.53931 0.90037 0.70271 0.91449 0.02399 0.04388 0.08373 1.17423 0.81430 0.72581 0.69591 0.87405 0.92477 0.91995 0.14135 0.20780 0.21386 1.17423 0.81434 0.72677 0.68448 0.93983 0.90350 0.87678 0.24200 0.18588 0.14578 1.17441 0.81414 0.78706 0.24766 0.80047 0.91507 0.81717 -0.03492 0.07260 0.19163 1.17448 0.81421 0.75434 0.60520 0.86715 0.72307 0.97147 0.10199 0.02996 0.19680 1.17447 0.81424 0.75082 0.60297 0.86709 0.78184 0.91691 0.07247 0.09292 0.13899 1.17439 0.81415 0.78558 0.23379 0.79228 0.91449 0.82804 -0.03616 0.03817 0.18321 1.17438 0.81414 0.75835 0.51515 0.93622 0.91824 0.76278 0.05444 0.12460 0.21561 1.17438 0.81416 0.75902 0.50337 0.92049 0.92961 0.76795 0.01515 0.14254 0.22431 1.17423 0.81440 0.72777 0.67480 0.90219 0.88492 0.93210 0.17403 0.14719 0.21777 1.17423 0.81437 0.72773 0.67551 0.86706 0.93033 0.92048 0.12642 0.21569 0.20223 0.51298 0.24929 0.50919 0.25760 0.50775 0.28302 0.50844 0.26874 0.50798 0.27843 0.50837 0.23224 0.50817 0.27372 0.50718 0.22904 0.51484 0.25656 0.51430 0.25732 0.51147 0.26356 0.50871 0.22210 0.50871 0.22210 0.50638 0.28335 0.50700 0.25110 0.50838 0.26175 0.50666 0.28558 0.50814 0.25625 0.50823 0.25674 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 S P O O O O N N 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 H -0.225414 0.897355 -0.286521 -0.462048 -0.473476 -0.467231 -0.141767 -0.150619 0.049702 -0.692041 -0.693583 0.214707 -0.238668 -0.212716 0.272055 -0.273914 -0.250980 -0.649406 -0.654049 0.237730 0.233205 0.209231 0.222821 0.213583 0.259384 0.218108 0.263782 0.228604 0.228385 0.224969 0.269192 0.269184 0.210264 0.241905 0.229872 0.207755 0.235604 0.235036 0.00000 -9.80672653e-01 -5.91550429e-01 -2.67064036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4926 -1.5036 -0.6788 2.9891 -112.9813 -111.9116 -136.0615 -8.8704 -0.4070 -0.1546 7.3368 8.4065 -15.7434 -8.8704 -0.4070 -0.1546 -132.6759 -35.5991 -11.0916 -33.5774 -28.8722 11.6361 -66.7227 -11.5021 -14.2902 -6.3875 -8004.1564 -1831.3678 -743.1457 -255.3784 96.9414 130.4277 -27.1804 107.4926 -33.5562 -1656.1761 -1609.3216 -463.8452 10.1542 33.4732 22.9113 0 -1579.0220124 6.5E-9 1.064E-5 5.454745,6.2500521,-11.704797,-6.5949603,-0.302622,-0.1149397 C01 [X(C11H19N2O4P1S1)] -0.9806727 -0.5915504 -0.267064 @ 0.000005158 -0.000008787 -0.000034735 0.000014605 0.000024699 0.000006968 -0.000004332 0.000008148 -0.000004287 -0.000006958 -0.000013940 0.000005457 0.000003256 0.000003476 0.000022278 0.000010097 0.000007635 0.000004143 0.000014477 0.000023468 -0.000000084 -0.000011625 0.000005114 -0.000005037 0.000014412 0.000010098 0.000003569 -0.000003897 -0.000018681 -0.000003204 -0.000005409 -0.000003954 -0.000005460 -0.000019699 -0.000036307 0.000022158 0.000007658 -0.000003464 0.000017132 0.000001793 -0.000014377 -0.000013223 -0.000035249 -0.000019213 -0.000005970 -0.000000909 0.000012401 -0.000011757 0.000021960 0.000009297 -0.000006392 0.000008890 0.000000548 -0.000016606 -0.000005732 0.000014687 -0.000008274 0.000002903 -0.000003763 0.000006604 -0.000001008 -0.000002136 -0.000001578 0.000007890 -0.000002655 -0.000000051 0.000000284 -0.000000373 0.000004374 0.000002011 -0.000000229 0.000007527 -0.000003238 0.000002045 0.000004966 0.000001165 0.000005850 0.000002273 -0.000004100 0.000010107 0.000009397 0.000007080 -0.000013092 -0.000001280 -0.000002445 0.000002918 -0.000010678 -0.000002149 0.000001501 -0.000002045 -0.000002343 0.000000965 -0.000005258 -0.000006898 -0.000000411 -0.000005351 -0.000000956 -0.000004273 0.000017866 -0.000000758 -0.000003171 0.000007310 -0.000002107 0.000004880 0.000014412 -0.000004376 -0.000000245 -0.000006806 0.000000304 0.000004750 -0.000002719 0.000000247 -0.000003513 -0.000005638 287.16746099999983 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000198113 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H19N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.16746099999983 0 1 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30308.inp" -scrdir="/scratch/" chk=000198113-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198113 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 32 31 16 16 16 16 14 14 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000253 0.000038 0.118758 0.028086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.6992913207 244 556 244 81 81 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 0 287.16746099999983 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.061147 0.000000 6.832656 6.494533 0.000000 3.295087 1.708028 6.651117 0.000000 3.245084 1.714360 7.917141 2.543558 0.000000 3.269370 1.812219 5.465415 2.823822 2.596764 0.000000 4.702660 4.268433 2.371823 4.349424 5.798580 3.610588 0.000000 3.620237 2.911794 3.618899 3.150379 4.424047 2.340879 1.375136 0.000000 7.169006 7.019651 1.512956 6.958076 8.573675 6.324335 2.775758 4.150309 0.000000 8.392541 8.412918 2.406061 8.452714 9.974083 7.655648 4.200265 5.561760 1.529479 0.000000 7.705261 7.257956 2.484889 6.837920 8.739101 6.648751 3.213351 4.471089 1.534608 2.570273 0.000000 5.659446 5.171922 1.377979 5.425823 6.553149 4.087499 1.364518 2.354636 2.482843 3.672531 3.177954 0.000000 3.620548 2.775578 6.408910 1.502992 3.942517 3.871923 4.098219 3.229721 6.385803 7.866483 6.160521 5.370789 0.000000 3.662512 2.758172 8.600689 3.982920 1.495333 3.202869 6.650026 5.304843 9.395872 10.703917 9.741403 7.231523 5.320529 0.000000 3.779835 2.754992 4.081221 3.419943 3.915822 1.384764 2.364524 1.355936 4.988735 6.296305 5.391670 2.703409 4.026605 4.554572 0.000000 5.826452 5.143252 2.393129 5.652743 6.261857 3.668575 2.459495 2.806499 3.783776 4.757022 4.444170 1.429519 5.963628 6.727552 2.401207 0.000000 4.983844 4.075990 3.655963 4.780358 5.001220 2.421501 2.829942 2.450015 4.899747 6.012422 5.438276 2.417028 5.394882 5.387277 1.424122 1.393831 0.000000 3.936381 3.580541 7.761402 2.486999 4.465357 5.062614 5.454526 4.616294 7.593994 9.018995 7.374748 6.772650 1.527911 5.774636 5.393829 7.403783 6.798952 0.000000 4.972830 4.022589 10.008017 4.887096 2.409856 4.548813 8.038641 6.676980 10.803260 12.145695 11.048396 8.631339 6.263810 1.525209 5.930431 8.089888 6.723024 6.519869 0.000000 6.369469 6.454925 2.117868 6.450232 8.089445 5.991333 2.441720 3.731412 1.105509 2.193421 2.176862 2.605464 5.775662 8.911304 4.734830 3.987479 4.898803 6.870524 10.340088 0.000000 8.251574 8.461916 2.638259 8.715082 10.023352 7.673084 4.418677 5.704516 2.181957 1.103243 3.522471 3.801801 8.209567 10.618723 6.332315 4.730703 5.969210 9.335760 12.100069 2.524820 0.000000 8.873614 9.000621 3.388507 8.930724 10.614538 8.415939 4.857224 6.211139 2.168711 1.104892 2.838793 4.563712 8.178356 11.411417 7.090230 5.753803 6.951703 9.212911 12.847619 2.556387 1.791963 0.000000 9.185910 9.027222 2.654805 9.029095 10.511854 8.108164 4.774203 6.126435 2.180042 1.104279 2.822741 4.026476 8.529257 11.234547 6.726684 4.921917 6.263177 9.762163 12.648421 3.108358 1.791415 1.791962 0.000000 8.210238 7.898709 3.447203 7.369754 9.427551 7.483764 4.007787 5.226470 2.172722 2.835064 1.105512 4.164619 6.497999 10.487564 6.276333 5.490954 6.447218 7.556904 11.784571 2.545001 3.843647 2.656029 3.187424 0.000000 7.017105 6.396016 2.764369 5.838791 7.830278 5.874071 2.667988 3.740738 2.184085 3.519616 1.102252 2.956777 5.175346 8.912063 4.713326 4.192218 4.956430 6.431659 10.164425 2.489084 4.350442 3.839406 3.828953 1.787252 0.000000 8.545612 7.933647 2.724773 7.500042 9.317480 7.139092 3.910519 5.129992 2.183057 2.823935 1.104525 3.566884 6.947497 10.296853 5.864806 4.608933 5.697143 8.229836 11.570827 3.095938 3.826773 3.195919 2.626782 1.791348 1.800274 0.000000 3.236759 2.817701 5.569999 2.134521 4.320773 3.698932 3.252871 2.527194 5.492208 6.933997 5.442363 4.584320 1.104079 5.550022 3.558966 5.309952 4.892905 2.210596 6.687903 4.795791 7.215401 7.242433 7.661902 5.782681 4.550039 6.309980 0.000000 4.657610 3.564424 6.326007 2.048485 4.586690 4.324190 4.175211 3.505602 6.248059 7.753651 5.767735 5.382131 1.102631 6.029773 4.327633 6.027792 5.577640 2.196774 6.895128 5.781316 8.232920 8.042066 8.321969 6.081032 4.716023 6.464707 1.795879 0.000000 4.079662 3.075373 8.149358 4.389143 2.120437 2.853220 6.406540 5.125863 9.090466 10.343643 9.497516 6.790122 5.754126 1.105586 4.145138 6.099410 4.723866 6.439264 2.194329 8.702102 10.222677 11.130057 10.799021 10.325869 8.723678 9.968937 5.868429 6.378589 0.000000 3.097203 2.888159 8.704734 4.317466 2.131410 3.579391 6.737603 5.431818 9.429114 10.680387 9.899820 7.369459 5.464468 1.107505 4.808451 6.954556 5.684706 5.771863 2.195780 8.843955 10.512853 11.347691 11.293219 10.596441 9.125354 10.537687 5.560586 6.317941 1.806150 0.000000 6.819253 6.162678 2.610164 6.706113 7.182792 4.594658 3.430089 3.897575 4.119765 4.801348 4.838374 2.187384 7.043571 7.536306 3.419561 1.092415 2.184968 8.492338 8.865820 4.524529 4.702479 5.874110 4.763807 5.906125 4.777099 4.797406 6.393235 7.064906 6.807456 7.780838 0.000000 5.449275 4.451587 4.572150 5.306570 5.038604 2.663723 3.920824 3.424319 5.902844 6.927753 6.443429 3.433699 6.137489 5.180591 2.189669 2.186467 1.092014 7.499509 6.422180 5.950220 6.823975 7.910678 7.097124 7.478171 5.974896 6.609762 5.744860 6.343874 4.344842 5.561751 2.571640 0.000000 4.682961 4.546677 7.891715 3.440683 5.551946 5.922736 5.701541 5.097255 7.510814 8.878493 7.205773 7.055171 2.163404 6.850894 6.060129 7.862915 7.427014 1.106734 7.622149 6.755649 9.253747 8.941048 9.655610 7.226343 6.316625 8.107059 2.574483 2.530860 7.489494 6.800273 8.939102 8.220624 0.000000 3.239521 3.380323 8.037656 2.810457 4.255398 5.045458 5.704644 4.789109 7.920041 9.292289 7.901330 7.008026 2.182711 5.380060 5.482148 7.576378 6.901586 1.103405 6.157618 7.105512 9.486152 9.504300 10.099663 8.106530 7.023008 8.805416 2.544346 3.112574 6.122749 5.186288 8.667316 7.554775 1.790939 0.000000 4.629763 3.977056 8.580984 2.703053 4.460242 5.476831 6.274825 5.355818 8.476874 9.936417 8.149326 7.547865 2.179721 5.808420 5.980363 8.077079 7.373410 1.103531 6.311002 7.822271 10.295124 10.152001 10.624135 8.351687 7.150001 8.933958 3.119957 2.550172 6.550334 5.931031 9.154906 7.982531 1.791755 1.795973 0.000000 5.597734 4.885566 10.649446 5.912432 3.386247 5.250748 8.782650 7.445833 11.516608 12.801914 11.858310 9.282138 7.275063 2.164847 6.603636 8.635802 7.257043 7.525513 1.105816 11.056980 12.680851 13.540140 13.296683 12.625903 11.018669 12.366183 7.623532 7.941484 2.539673 2.550148 9.336371 6.836916 8.619752 7.085207 7.355853 0.000000 5.647808 4.338898 10.073040 4.937102 2.646504 4.644660 8.160436 6.815359 10.911160 12.285767 11.038769 8.699132 6.388507 2.174884 6.012243 8.103012 6.731250 6.755285 1.102999 10.539539 12.313538 13.012692 12.711645 11.805843 10.119663 11.479174 6.908164 6.860516 2.538659 3.109055 8.843321 6.376071 7.859863 6.565429 6.442632 1.792917 0.000000 4.994653 4.217789 10.528605 4.887951 2.665114 5.123719 8.427402 7.053400 11.198986 12.573614 11.392593 9.159641 6.145266 2.174954 6.488223 8.762333 7.433844 6.143432 1.102799 10.662464 12.557291 13.203962 13.135914 12.050747 10.474733 11.980866 6.662588 6.819784 3.107534 2.531860 9.608234 7.253545 7.227137 5.723571 5.834960 1.794329 1.790623 0.000000 C11H19N2O4PS 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 0 287.16746099999983 AuxInfo=1/0/N:18,19,10,11,13,14,16,17,9,12,15,7,8,4,5,3,6,2,1/E:(1,2)(3,4)(5,6)(14,15)/CRV:7.3,8.3,10.3,11.3,12.2,13.2,18.4,19.1/rA:38S1P4OOOON2N2CCCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;s7;s3;s9;s9;s3s7;s4;s5;s6s8;s12;s15s16;s13;s14;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5524948 0.1465047 0.1293820 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= 63289 LenC2= 10698 LenP2D= 31954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.93D-03 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= 231 232 233 233 233 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1578.53660681546 -1578.53682353143 -0.000216715973 -1578.88658844818 -0.349764916749 -1578.86277432628 0.023814121902 -1579.00797757690 -0.145203250622 -1579.01747840595 -0.009500829052 -1579.02139934087 -0.003920934919 -1579.02192628284 -0.000526941971 -1579.02197821365 -0.000051930804 -1579.02198214939 -0.000003935739 -1579.02193386557 0.000048283820 -1579.02193510641 -0.000001240840 -1579.02193484201 0.000000264392 -1579.02193539062 -0.000000548600 -1579.02193541034 -0.000000019727 -1579.02193541144 -0.000000001102 -1579.02193541151 -0.000000000064 -1579.02193541156 -0.000000000054 -1579.02193541158 -0.000000000022 -1579.02193541 19 1.572911880715e+03 -7.270586547615e+03 2.342953440168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.97D+02 7.86D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.24D+02 3.60D+00. 114 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.48D+00 1.53D-01. 114 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.17D-03 3.90D-03. 73 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.58D-07 3.89D-05. 11 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.80D-11 4.65D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.31D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 543 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.856 -8.187 187.223 0.976 6.436 148.844 403.879 -11.691 345.288 -7.680 34.431 323.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3376.100S Mon Nov 6 01:03:49 2017 -88.06076 -76.51274 -18.81350 -18.80438 -18.79734 -18.79435 -14.04728 -14.04271 -10.01220 -10.00861 -9.96496 -9.95726 -9.94966 -9.94957 -9.94763 -9.89377 -9.89215 -9.89029 -9.88432 -7.66143 -6.48079 -5.68809 -5.67393 -5.67375 -4.69732 -4.69702 -4.69656 -0.99996 -0.98913 -0.95859 -0.93166 -0.92869 -0.76652 -0.75954 -0.71724 -0.70867 -0.68091 -0.66766 -0.63008 -0.62774 -0.59935 -0.58291 -0.55545 -0.54842 -0.53346 -0.49407 -0.48820 -0.47761 -0.45725 -0.42772 -0.42230 -0.42061 -0.41350 -0.40529 -0.40064 -0.39594 -0.38660 -0.37719 -0.36404 -0.35967 -0.35309 -0.34827 -0.34683 -0.34133 -0.33605 -0.32612 -0.32470 -0.32073 -0.31929 -0.29741 -0.29639 -0.29460 -0.28745 -0.28063 -0.27117 -0.26355 -0.24760 -0.21969 -0.21592 -0.20860 -0.20163 -0.09752 -0.08303 -0.05236 -0.01884 -0.00797 0.02622 0.04823 0.06301 0.08126 0.08417 0.08944 0.10050 0.10308 0.10957 0.11254 0.11807 0.12133 0.12283 0.12861 0.13861 0.14259 0.14811 0.16466 0.16639 0.16828 0.17078 0.17157 0.17406 0.18502 0.18649 0.18888 0.19092 0.19450 0.20207 0.20472 0.20709 0.21259 0.22700 0.24825 0.25312 0.26213 0.26734 0.26946 0.27092 0.27460 0.28105 0.28412 0.28653 0.28795 0.29197 0.30417 0.30902 0.31474 0.32543 0.32917 0.34007 0.34308 0.34866 0.35239 0.35936 0.36371 0.37455 0.38617 0.39880 0.40657 0.42755 0.43788 0.44137 0.45232 0.45780 0.48126 0.48427 0.49607 0.50317 0.51489 0.53536 0.54881 0.56329 0.57245 0.58510 0.59271 0.60481 0.61129 0.62430 0.65374 0.65894 0.69295 0.69761 0.74564 0.79206 0.79939 0.80277 0.81957 0.82310 0.83140 0.84355 0.84873 0.86584 0.88102 0.89273 0.90817 0.93018 0.93409 0.94880 0.95475 0.97314 0.98130 0.99508 1.00778 1.02836 1.03744 1.05415 1.06518 1.07465 1.08386 1.09396 1.09857 1.10804 1.11775 1.12611 1.13893 1.15243 1.16375 1.17777 1.19406 1.25629 1.26174 1.27546 1.30246 1.37323 1.39370 1.50842 1.56045 1.62257 1.76395 1.80878 4.58036 4.68287 4.79241 5.14068 5.15729 5.20918 6.28316 7.30763 22.26833 22.45750 22.47835 22.48496 22.48679 22.54611 22.61761 22.62395 22.62918 22.63364 22.69679 31.45036 31.55778 41.43762 41.47149 41.54665 41.56735 166.64798 191.49905 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 S P O O O O N N 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 H -0.225597 0.897603 -0.286513 -0.462137 -0.473510 -0.467247 -0.141756 -0.150652 0.049679 -0.692031 -0.693575 0.214642 -0.238510 -0.212723 0.272158 -0.273925 -0.250993 -0.649471 -0.654054 0.237736 0.233199 0.209232 0.222819 0.213578 0.259391 0.218107 0.263743 0.228601 0.228379 0.224965 0.269199 0.269188 0.210280 0.241916 0.229881 0.207759 0.235605 0.235037 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 S P O O O O N N C C C C C C C C C C C -0.225597 0.897603 -0.286513 -0.462137 -0.473510 -0.467247 -0.141756 -0.150652 0.287416 -0.026782 -0.002500 0.214642 0.253834 0.240621 0.272158 -0.004727 0.018195 0.032606 0.024346 0.00000 -9.47786032e-01 -6.35875051e-01 -2.83343311e-01 2.66855600e+02 -8.18686238e+00 1.87223165e+02 9.76303288e-01 6.43588609e+00 1.48843730e+02 -5.8237 -0.0026 -0.0024 -0.0004 2.6849 9.3335 23.8304 30.1242 37.0588 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 23.7923 29.7891 36.6898 44.6766 50.0288 58.8606 61.5050 76.9626 82.5753 104.2078 132.0594 139.0037 147.4017 177.3873 185.9059 204.2683 220.6249 228.1111 229.6468 242.6214 294.5681 299.5863 313.3903 335.7518 359.2372 372.4938 402.9839 412.2012 424.5570 437.9637 465.2907 516.9179 530.9236 571.5388 603.8987 652.0152 685.3718 715.5845 736.2630 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