Gaussian 09 GINC-KIMIK2080 CBGUSER 000264975 EM64L-G09RevD.01 5-Mar-2018 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 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,20,19,17,18,13,14,10,12,9,7,8,5,11,4,6,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41OONC3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s6;s4;s5;s2s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s2;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1338.inp" -scrdir="/scratch/" chk=000264975.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 000264975 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 16 16 14 12 12 12 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 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 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 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 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 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 6 35 11 20 7 15 16 5 6 9 7 10 8 21 22 23 13 14 11 24 12 25 12 26 17 27 18 28 29 30 31 32 33 34 19 36 19 37 38 39 40 41 1.4515 0.9768 1.3789 1.4481 1.5042 1.4928 1.4952 1.4074 1.5171 1.4013 1.509 1.4076 1.5148 1.1222 1.1171 1.113 1.4016 1.4018 1.3972 1.091 1.3897 1.0906 1.4088 1.0864 1.3978 1.091 1.3972 1.091 1.1042 1.099 1.1009 1.1019 1.0999 1.1012 1.3987 1.0883 1.3989 1.0886 1.0884 1.0942 1.0937 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 6 11 7 7 15 5 5 6 4 4 7 1 1 1 4 4 8 3 3 3 5 5 22 6 6 13 4 4 11 5 5 12 2 2 9 10 10 11 8 8 17 8 8 18 3 3 3 29 29 30 3 3 3 32 32 33 13 13 19 14 14 19 17 17 18 2 2 2 39 39 40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 35 20 15 16 16 6 9 9 7 10 10 4 8 21 8 21 21 5 22 23 22 23 23 13 14 14 11 24 24 12 25 25 9 12 12 11 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 109.9144 117.6426 111.3879 109.6207 110.1493 120.8008 120.3298 118.8634 122.5555 119.1186 118.3125 106.4233 109.2644 105.9783 112.7286 109.8314 112.2261 111.8188 107.2724 112.4327 108.8933 110.1983 105.9543 119.7818 120.3323 119.8767 119.1683 118.7939 122.0295 121.4768 119.498 119.0251 125.5027 112.8967 121.6005 118.3054 121.9277 119.7667 119.956 119.8806 120.1622 120.0079 119.4874 120.5046 108.8366 114.9457 109.0818 108.0482 107.1372 108.5152 108.7183 114.9467 109.3674 108.0712 107.2152 108.2499 120.1125 119.9131 119.9743 120.0743 119.9053 120.0202 119.9725 120.0261 120.0014 110.3614 110.2617 101.8269 111.7389 111.1014 111.1371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 35 35 35 20 20 11 11 11 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 1 1 4 4 21 21 6 6 14 14 6 6 13 13 4 4 24 24 5 5 25 25 2 2 9 9 8 8 27 27 8 8 28 28 13 13 36 36 14 14 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 11 11 20 20 20 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 8 21 9 12 39 40 41 5 22 23 5 22 23 29 30 31 29 30 31 32 33 34 32 33 34 7 10 7 10 1 8 21 1 8 21 11 24 11 24 3 22 23 3 22 23 12 25 12 25 13 14 13 14 13 14 17 27 17 27 18 28 18 28 2 12 2 12 11 26 11 26 10 26 10 26 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 161.8735 39.8877 -81.2353 1.8296 -178.3106 60.6286 -63.2976 178.6666 -58.5447 -177.8688 66.0411 179.2895 59.9654 -56.1246 61.0448 -60.2683 177.6247 -177.0953 61.5916 -60.5154 -175.4474 63.2979 -58.6819 61.6505 -59.6041 178.416 2.4711 -178.8904 -178.4307 0.2078 167.3679 -72.8704 53.0765 -11.7433 108.0183 -126.0347 -0.2045 -179.1775 178.911 -0.0619 -61.8501 56.513 172.3282 119.5009 -122.136 -6.3208 -0.2141 179.7559 178.4824 -1.5476 -117.5579 61.3416 124.3351 -56.7654 -0.3113 178.5881 178.8741 -1.5262 -0.0304 179.5693 -178.8125 1.3084 0.0859 -179.7932 -179.9452 0.2063 -1.0069 179.1446 0.2115 -179.9417 -179.7586 0.0882 179.9257 0.0754 -0.2083 179.9415 -0.0607 -179.9572 -179.6593 0.4441 -0.0504 -179.9311 179.8275 -0.0533 0.0964 -179.9329 179.9929 -0.0364 -0.0408 179.9885 179.8398 -0.1309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11960 LenP2D= 38352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.32D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00432 0.00464 0.00583 0.00671 0.00799 0.00876 0.01056 0.01431 0.01496 0.01850 0.01939 0.01973 0.02035 0.02056 0.02073 0.02086 0.02095 0.02104 0.02105 0.02107 0.02109 0.02114 0.02117 0.02132 0.02134 0.02219 0.02279 0.05254 0.06256 0.06566 0.06698 0.06866 0.06933 0.07120 0.07290 0.08393 0.09913 0.10039 0.10586 0.13601 0.14706 0.15749 0.15946 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16031 0.16048 0.16250 0.16645 0.17691 0.18339 0.19346 0.20488 0.21995 0.22005 0.22536 0.22782 0.23422 0.23557 0.24426 0.24546 0.24968 0.25373 0.27565 0.27801 0.30730 0.31414 0.31800 0.31868 0.32249 0.32521 0.32981 0.33184 0.33333 0.33471 0.33565 0.33622 0.33740 0.33808 0.34026 0.34356 0.34509 0.34660 0.34701 0.34734 0.34985 0.35006 0.35045 0.35162 0.35425 0.37985 0.38440 0.40112 0.41668 0.41717 0.41969 0.43468 0.44733 0.45328 0.45670 0.45787 0.45844 0.46460 0.49697 0.50935 0.53905 0.54605 RFO step: Lambda=-1.58566132D-07. 1 2 0.00127879 0.00000064 0.00000029 0.00000005 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 R39 R40 R41 R42 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 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.81027 1.87112 2.65609 2.76776 2.81905 2.79272 2.79189 2.69405 2.88851 2.67329 2.87921 2.68117 2.89536 2.09427 2.09318 2.11741 2.67838 2.68106 2.67268 2.06332 2.65862 2.07263 2.67262 2.06742 2.67255 2.07434 2.66682 2.07056 2.08366 2.11653 2.08783 2.08804 2.11670 2.08839 2.67124 2.07106 2.67667 2.07124 2.07103 2.09226 2.09291 2.07901 1.88144 2.04793 1.96903 1.93999 1.95343 2.10620 2.09827 2.07871 2.14624 2.06066 2.07610 1.87321 1.91153 1.91881 1.98440 1.88750 1.88799 1.99067 1.86131 1.93298 1.92152 1.89106 1.86217 2.09080 2.11369 2.07749 2.10154 2.04983 2.13164 2.13286 2.07266 2.07764 2.16923 2.01740 2.09655 2.07636 2.12660 2.08018 2.10625 2.07896 2.09797 2.10167 2.07950 2.10201 1.91695 1.96997 1.91151 1.88544 1.89094 1.88719 1.91570 1.97502 1.91536 1.88204 1.89111 1.88247 2.09319 2.09443 2.09556 2.09848 2.09280 2.09190 2.08928 2.09743 2.09647 1.94326 1.94420 1.83538 1.90769 1.91690 1.91533 3.00222 0.84028 -1.23193 0.01958 -3.11899 1.05128 -1.08311 3.12636 -1.05592 3.10237 1.08274 3.01657 0.89166 -1.12796 0.99576 -1.10929 3.07043 -3.08390 1.09424 -1.00923 -3.06434 1.11563 -0.98788 0.99959 -1.10362 3.07605 0.00059 3.12141 -3.13680 -0.01598 2.91525 -1.25119 0.84587 -0.23050 1.88625 -2.29988 0.01221 -3.10935 -3.12525 0.03638 -1.07008 1.02125 3.05168 2.09245 -2.09939 -0.06896 0.00672 3.14119 3.12839 -0.02032 -1.86588 1.22256 2.32208 -0.87266 0.22531 -2.96943 3.08547 -0.05749 -0.00408 3.13614 -3.08556 0.06073 0.00328 -3.13361 -3.13712 0.00133 -0.01653 3.12192 0.00649 3.13817 -3.12796 0.00372 3.12816 -0.00378 -0.01055 3.14069 0.00226 -3.14073 -3.13795 0.00224 -0.00066 -3.13990 3.13617 -0.00307 0.00041 3.13975 -3.13978 -0.00045 -0.00120 -3.14054 3.13803 -0.00131 -0.00004 0.00005 -0.00003 -0.00001 0.00008 0.00005 0.00007 -0.00001 -0.00011 -0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00004 -0.00002 -0.00003 0.00005 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00002 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 -0.00001 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 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00005 0.00008 -0.00001 0.00006 0.00002 -0.00003 0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00011 -0.00008 -0.00007 -0.00005 -0.00003 0.00007 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00009 0.00001 -0.00003 -0.00005 -0.00002 0.00002 -0.00006 0.00008 -0.00008 0.00007 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00008 -0.00002 0.00004 0.00002 0.00006 -0.00002 -0.00007 0.00001 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00051 -0.00052 -0.00052 0.00000 0.00002 -0.00003 -0.00006 -0.00004 0.00021 0.00012 0.00005 0.00035 0.00025 0.00019 0.00001 0.00002 0.00001 -0.00014 -0.00013 -0.00014 -0.00010 -0.00011 -0.00012 0.00005 0.00005 0.00004 -0.00002 -0.00011 0.00012 0.00003 0.00031 0.00032 0.00025 0.00017 0.00017 0.00010 -0.00004 0.00000 0.00010 0.00015 -0.00046 -0.00039 -0.00031 -0.00037 -0.00030 -0.00022 0.00000 0.00003 -0.00008 -0.00005 -0.00055 -0.00058 -0.00053 -0.00055 -0.00046 -0.00049 0.00000 0.00008 0.00003 0.00010 -0.00002 0.00003 -0.00005 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00007 -0.00004 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00012 0.00009 -0.00007 0.00007 0.00034 0.00023 0.00027 -0.00003 -0.00025 -0.00007 -0.00003 -0.00007 0.00004 0.00012 -0.00010 -0.00001 0.00000 -0.00008 -0.00003 0.00007 -0.00009 0.00002 0.00005 -0.00001 -0.00007 0.00002 -0.00001 0.00000 -0.00006 0.00002 -0.00007 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00008 -0.00004 -0.00009 -0.00026 -0.00038 0.00001 0.00016 -0.00017 -0.00011 -0.00008 0.00020 -0.00026 -0.00002 0.00028 0.00001 -0.00018 0.00019 -0.00021 -0.00026 -0.00011 0.00016 0.00030 0.00013 -0.00002 0.00004 -0.00002 -0.00009 0.00009 0.00000 -0.00003 -0.00008 0.00010 0.00000 0.00006 -0.00006 0.00010 -0.00002 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00007 -0.00007 -0.00011 0.00011 0.00010 0.00005 -0.00008 -0.00012 -0.00011 0.00011 0.00012 0.00009 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 -0.00007 -0.00009 0.00010 -0.00006 0.00005 0.00007 0.00087 0.00103 0.00065 0.00001 0.00010 0.00008 0.00026 0.00016 0.00000 0.00012 0.00016 0.00080 0.00091 0.00096 0.00070 0.00066 0.00072 -0.00004 -0.00007 -0.00002 0.00016 0.00015 0.00019 0.00079 0.00078 0.00082 0.00050 0.00068 -0.00011 0.00007 0.00076 0.00056 0.00067 0.00136 0.00116 0.00128 -0.00011 0.00013 -0.00071 -0.00047 -0.00018 -0.00054 -0.00012 -0.00036 -0.00072 -0.00030 0.00005 0.00008 0.00023 0.00025 -0.00007 0.00007 0.00027 0.00041 0.00036 0.00050 0.00001 0.00008 -0.00013 -0.00005 0.00004 -0.00008 0.00017 0.00006 0.00009 0.00001 -0.00016 -0.00024 -0.00015 -0.00011 -0.00018 -0.00014 0.00004 0.00000 0.00012 0.00008 0.00004 0.00002 -0.00004 -0.00006 -0.00013 -0.00012 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 -0.00013 0.00009 -0.00010 0.00008 0.00039 0.00028 0.00035 -0.00004 -0.00020 -0.00004 -0.00006 -0.00002 0.00008 0.00009 -0.00011 -0.00001 0.00002 -0.00005 -0.00001 0.00007 -0.00008 0.00003 0.00007 0.00001 -0.00005 0.00002 0.00002 0.00001 -0.00006 0.00003 -0.00006 -0.00004 -0.00003 -0.00005 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00012 -0.00016 -0.00031 -0.00041 0.00008 0.00014 -0.00021 -0.00008 -0.00009 0.00018 -0.00030 0.00000 0.00036 0.00003 -0.00021 0.00014 -0.00023 -0.00025 -0.00017 0.00024 0.00023 0.00020 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00003 0.00000 -0.00010 0.00010 -0.00002 0.00010 -0.00009 0.00008 0.00002 -0.00010 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00008 -0.00015 -0.00013 0.00015 0.00012 0.00011 -0.00010 -0.00018 -0.00010 0.00016 0.00012 0.00012 0.00000 0.00002 -0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00006 -0.00006 -0.00008 0.00006 -0.00004 0.00006 0.00008 0.00035 0.00051 0.00012 0.00001 0.00012 0.00004 0.00020 0.00012 0.00022 0.00023 0.00022 0.00115 0.00116 0.00115 0.00071 0.00068 0.00073 -0.00017 -0.00021 -0.00015 0.00005 0.00004 0.00007 0.00084 0.00083 0.00086 0.00048 0.00057 0.00001 0.00011 0.00107 0.00088 0.00092 0.00153 0.00134 0.00138 -0.00015 0.00014 -0.00060 -0.00032 -0.00064 -0.00093 -0.00043 -0.00073 -0.00102 -0.00052 0.00006 0.00011 0.00014 0.00020 -0.00062 -0.00051 -0.00026 -0.00014 -0.00010 0.00001 0.00001 0.00016 -0.00010 0.00005 0.00001 -0.00004 0.00013 0.00007 0.00013 0.00002 -0.00017 -0.00028 -0.00018 -0.00012 -0.00024 -0.00018 0.00004 -0.00002 0.00014 0.00008 0.00004 0.00005 -0.00011 -0.00010 -0.00009 -0.00007 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 2.81013 1.87121 2.65600 2.76784 2.81945 2.79300 2.79224 2.69401 2.88831 2.67325 2.87915 2.68114 2.89544 2.09436 2.09307 2.11740 2.67840 2.68101 2.67268 2.06339 2.65854 2.07266 2.67268 2.06744 2.67249 2.07436 2.66684 2.07057 2.08360 2.11656 2.08777 2.08800 2.11667 2.08834 2.67124 2.07106 2.67663 2.07124 2.07103 2.09226 2.09292 2.07900 1.88141 2.04782 1.96887 1.93968 1.95302 2.10627 2.09841 2.07850 2.14616 2.06057 2.07628 1.87291 1.91153 1.91917 1.98442 1.88728 1.88813 1.99045 1.86106 1.93281 1.92176 1.89129 1.86237 2.09081 2.11370 2.07747 2.10150 2.04989 2.13161 2.13286 2.07256 2.07774 2.16921 2.01750 2.09646 2.07644 2.12661 2.08009 2.10627 2.07893 2.09798 2.10167 2.07953 2.10197 1.91687 1.96982 1.91138 1.88559 1.89106 1.88730 1.91560 1.97483 1.91526 1.88221 1.89122 1.88259 2.09319 2.09446 2.09554 2.09848 2.09275 2.09195 2.08927 2.09739 2.09653 1.94320 1.94412 1.83544 1.90764 1.91695 1.91541 3.00257 0.84079 -1.23181 0.01959 -3.11887 1.05132 -1.08291 3.12648 -1.05570 3.10260 1.08296 3.01771 0.89282 -1.12681 0.99647 -1.10861 3.07116 -3.08408 1.09403 -1.00938 -3.06429 1.11567 -0.98781 1.00043 -1.10280 3.07691 0.00107 3.12198 -3.13679 -0.01588 2.91632 -1.25031 0.84679 -0.22897 1.88759 -2.29850 0.01206 -3.10921 -3.12586 0.03606 -1.07072 1.02032 3.05125 2.09173 -2.10042 -0.06948 0.00677 3.14130 3.12854 -0.02012 -1.86650 1.22205 2.32183 -0.87280 0.22521 -2.96942 3.08548 -0.05733 -0.00418 3.13619 -3.08555 0.06068 0.00341 -3.13355 -3.13699 0.00135 -0.01670 3.12164 0.00631 3.13805 -3.12820 0.00354 3.12820 -0.00381 -0.01041 3.14077 0.00229 -3.14068 -3.13807 0.00214 -0.00076 -3.13997 3.13613 -0.00308 0.00041 3.13976 -3.13979 -0.00045 -0.00118 -3.14052 3.13804 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.004262 0.001279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395406e-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 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 6 35 11 20 7 15 16 5 6 9 7 10 8 21 22 23 13 14 11 24 12 25 12 26 17 27 18 28 29 30 31 32 33 34 19 36 19 37 38 39 40 41 1.4871 0.9902 1.4055 1.4646 1.4918 1.4778 1.4774 1.4256 1.5285 1.4146 1.5236 1.4188 1.5322 1.1082 1.1077 1.1205 1.4173 1.4188 1.4143 1.0919 1.4069 1.0968 1.4143 1.094 1.4143 1.0977 1.4112 1.0957 1.1026 1.12 1.1048 1.1049 1.1201 1.1051 1.4136 1.096 1.4164 1.0961 1.0959 1.1072 1.1075 1.1002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A67 A68 A69 A70 A71 6 11 7 7 15 5 5 6 4 4 7 1 1 1 4 4 8 3 3 3 5 5 22 6 6 13 4 4 11 5 5 12 2 2 9 10 10 11 8 8 17 8 8 18 3 3 3 29 29 30 3 3 3 32 32 33 13 13 19 14 14 19 17 17 18 2 2 2 39 39 40 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 35 20 15 16 16 6 9 9 7 10 10 4 8 21 8 21 21 5 22 23 22 23 23 13 14 14 11 24 24 12 25 25 9 12 12 11 26 26 17 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 19 36 36 19 37 37 18 38 38 39 40 41 40 41 41 107.7984 117.3379 112.8171 111.1535 111.9234 120.6762 120.2221 119.1014 122.9705 118.0672 118.9518 107.3269 109.5227 109.9395 113.6976 108.1456 108.1741 114.057 106.6452 110.7516 110.0952 108.3498 106.6943 119.794 121.1056 119.0316 120.4095 117.4464 122.1337 122.2037 118.7548 119.0403 124.2877 115.5885 120.1235 118.9667 121.8451 119.1858 120.6792 119.1157 120.2051 120.4167 119.1464 120.4363 109.8329 112.8709 109.5214 108.0276 108.343 108.1279 109.7615 113.1602 109.7418 107.8332 108.3523 107.8574 119.9311 120.0023 120.0666 120.234 119.9087 119.8572 119.7071 120.1739 120.1189 111.3405 111.3945 105.1593 109.3024 109.8302 109.7405 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 35 35 35 20 20 11 11 11 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 6 6 9 9 5 5 5 9 9 9 5 5 6 6 4 4 4 10 10 10 4 4 7 7 1 1 4 4 21 21 6 6 14 14 6 6 13 13 4 4 24 24 5 5 25 25 2 2 9 9 8 8 27 27 8 8 28 28 13 13 36 36 14 14 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 11 11 20 20 20 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 8 21 9 12 39 40 41 5 22 23 5 22 23 29 30 31 29 30 31 32 33 34 32 33 34 7 10 7 10 1 8 21 1 8 21 11 24 11 24 3 22 23 3 22 23 12 25 12 25 13 14 13 14 13 14 17 27 17 27 18 28 18 28 2 12 2 12 11 26 11 26 10 26 10 26 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 172.0144 48.1442 -70.5844 1.1221 -178.705 60.2336 -62.0575 179.1275 -60.4995 177.7524 62.0365 172.8365 51.0884 -64.6275 57.0527 -63.5577 175.9227 -176.6945 62.6951 -57.8245 -175.5738 63.9208 -56.6016 57.2724 -63.233 176.2446 0.0338 178.8437 -179.7257 -0.9158 167.0313 -71.6877 48.4646 -13.2066 108.0744 -131.7733 0.6993 -178.1524 -179.0639 2.0845 -61.3113 58.5135 174.8485 119.8888 -120.2864 -3.9513 0.3848 179.9767 179.2438 -1.1643 -106.9073 70.0476 133.0455 -49.9996 12.9093 -170.1358 176.7843 -3.294 -0.2339 179.6878 -176.7898 3.4795 0.1879 -179.5428 -179.7436 0.0761 -0.9471 178.8726 0.3719 179.8037 -179.2189 0.213 179.2304 -0.2168 -0.6044 179.9484 0.1293 -179.9507 -179.7915 0.1285 -0.0381 -179.903 179.6892 -0.1757 0.0237 179.8945 -179.8963 -0.0255 -0.069 -179.9398 179.796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 250.18739999999985 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4.858722 0.000000 4.413834 6.957306 5.817717 4.448003 4.965587 3.865795 5.051835 2.455963 5.055430 5.921727 6.007091 6.394885 2.821148 1.411221 7.121225 6.232839 2.447217 0.000000 5.035575 8.153632 5.844732 5.214177 5.591723 4.373679 5.302803 2.842734 6.062308 6.692002 7.093458 7.375078 2.448104 2.451701 7.260371 5.931434 1.413557 1.416431 0.000000 4.740318 1.464635 7.292359 4.292415 5.144083 5.226001 6.648405 6.124709 2.878071 4.881305 2.451834 3.724093 7.514554 5.870574 7.297794 8.720014 8.499911 7.082669 8.314301 0.000000 2.136315 5.747430 2.433023 2.149357 2.768628 1.108239 2.812614 2.152888 3.306598 4.125776 4.509341 4.845395 2.600753 3.452660 3.247439 3.433722 4.012401 4.607027 4.833340 6.019672 0.000000 4.463866 6.260602 2.097369 2.897491 2.169791 2.980666 1.107664 2.762556 4.227472 3.261788 4.872808 4.488948 2.934849 3.467279 3.397875 2.583358 3.742178 4.169211 4.290722 7.032999 2.896998 0.000000 5.546557 6.166819 2.159950 3.482731 2.156798 4.128531 1.120485 4.368067 4.617221 2.570562 4.813873 3.976645 4.670962 4.998567 2.770518 2.761314 5.517115 5.793637 6.028533 7.215887 3.917218 1.787587 0.000000 2.214539 2.796979 5.204954 2.148779 3.433401 2.686768 4.738481 3.676733 1.091862 3.896603 2.198916 3.453873 5.016226 3.744237 5.514972 6.548334 6.100395 5.100446 6.137516 2.588307 3.538181 4.971781 5.577471 0.000000 5.848551 4.548087 3.800215 3.431617 2.170985 4.734270 2.709684 5.298175 3.902250 1.096790 3.421979 2.163409 6.097388 5.577452 3.783937 4.845305 7.018982 6.567796 7.230410 5.845923 4.866231 3.480845 2.268332 4.993282 0.000000 6.052389 2.573897 5.720266 3.934080 3.470652 5.462107 4.726012 6.232540 3.436337 2.190991 2.169368 1.094034 7.395698 6.184576 5.534599 7.010175 8.358246 7.303049 8.319515 4.034498 5.921989 5.392966 4.654719 4.355101 2.516706 0.000000 3.645441 7.700224 3.300729 3.990256 4.308423 2.738723 3.669381 2.174350 5.225826 5.715770 6.433395 6.645659 1.097692 3.436137 4.595262 3.325389 2.183360 3.918819 3.444331 7.945192 2.324940 3.076613 4.635356 5.391557 6.250551 7.708001 0.000000 3.108983 4.810619 5.274195 2.844772 3.681980 2.767638 4.400827 2.174315 3.030359 4.449790 3.951222 4.580694 3.434247 1.095693 6.270047 6.173870 3.923216 2.181445 3.447012 4.907993 3.814496 3.936248 5.204153 3.049595 5.317650 5.496949 4.336155 0.000000 4.603239 5.546157 2.122621 3.176775 2.645041 3.716620 2.705967 4.880586 4.000155 3.161180 4.355056 4.003162 5.361102 5.898739 1.102625 3.401441 6.668369 7.104406 7.441883 6.326913 3.134369 3.711921 3.104565 4.724475 3.448024 4.762881 4.950951 5.936488 0.000000 6.085868 6.904107 2.173728 4.461559 3.470939 4.947747 2.810738 5.760841 5.460959 3.805344 5.666710 4.946744 5.943067 6.774621 1.120022 2.778639 7.071928 7.781034 7.916699 7.865328 4.271843 3.783762 2.640983 6.301992 3.567961 5.538156 5.452650 6.962451 1.798503 0.000000 5.384903 7.280750 2.120351 4.478507 4.001008 4.485317 3.422686 5.447762 5.508035 4.751625 6.065505 5.743477 5.477846 6.690403 1.104831 2.682594 6.725653 7.742948 7.762753 7.954296 3.547670 4.208688 3.787292 6.096942 4.876689 6.510256 4.753533 6.983054 1.789746 1.801424 0.000000 5.844275 8.632284 2.123088 5.158094 4.639078 4.698763 3.407439 4.988958 6.494902 5.695903 7.273805 6.935667 4.420418 6.268405 2.681917 1.104942 5.339152 6.945722 6.549672 9.277573 3.727179 3.589769 3.779752 7.049307 5.736073 7.800485 3.556181 6.904774 3.677948 3.108249 2.439364 0.000000 6.520266 8.420648 2.176946 5.190077 4.241438 5.149297 2.787429 5.279814 6.525423 5.015962 7.037167 6.389650 4.884306 6.309924 2.787107 1.120110 5.633145 6.904284 6.608686 9.299174 4.427207 3.006618 2.630537 7.292474 4.756913 7.118476 4.342035 6.866078 3.802204 2.650105 3.121930 1.798222 0.000000 5.467437 8.240656 2.122978 4.617765 4.062862 4.128282 2.670550 3.916835 6.031907 5.204825 6.840957 6.495732 3.229003 5.011873 3.402849 1.105126 3.909830 5.474016 5.008302 8.907756 3.455836 2.319396 3.096284 6.619356 5.268025 7.395323 2.666074 5.758118 4.228850 3.798246 3.676690 1.791969 1.798647 0.000000 0.990153 5.913297 4.882920 3.283707 4.538849 2.022904 5.017914 2.540791 3.651070 5.719519 5.061764 5.954616 3.214712 3.279165 5.604579 5.767476 4.294387 4.339295 4.765900 5.591444 2.453613 4.859373 6.127555 3.128903 6.676630 7.014802 3.363270 3.472720 5.267551 6.654152 5.786185 5.953602 6.802561 5.557150 0.000000 5.510612 9.332407 5.366564 5.849587 6.072467 4.730735 5.335777 3.451390 6.981560 7.356992 8.120176 8.288909 2.179747 3.923503 6.800146 4.999508 1.095958 3.441938 2.179812 9.548630 4.689823 4.364828 6.068088 7.105526 7.782820 9.294279 2.514514 5.019160 7.243747 7.473898 7.047583 5.346609 5.732491 3.968463 5.070373 0.000000 5.167533 7.127729 6.762309 5.131454 5.640717 4.744258 5.861040 3.447538 5.525494 6.417139 6.328654 6.739379 3.917197 2.176092 8.027664 7.217247 3.440148 1.096053 2.180226 7.210802 5.579480 5.006303 6.511034 5.534660 7.050352 7.554017 5.014862 2.512798 7.948919 8.637505 8.709787 7.979437 7.822238 6.467868 5.141161 4.347616 0.000000 6.091354 9.102377 6.802343 6.280819 6.597840 5.469505 6.241159 3.938674 7.097252 7.642204 8.079672 8.327545 3.442594 3.444279 8.244432 6.750721 2.180951 2.182950 1.095942 9.252699 5.907778 5.184771 6.878417 7.161468 8.118903 9.231405 4.352115 4.352765 8.477527 8.852308 8.739448 7.360223 7.354698 5.758963 5.770747 2.513488 2.512031 0.000000 4.295164 2.133361 7.047110 4.199600 5.173472 4.963716 6.624871 6.049059 2.855941 5.090528 2.767529 4.080189 7.376928 6.018244 6.952837 8.488634 8.467916 7.309526 8.440829 1.107174 5.639560 7.069999 7.282400 2.372511 6.092079 4.519605 7.681928 5.170010 5.949286 7.609669 7.480633 8.927220 9.139992 8.735695 5.123988 9.473002 7.571584 9.429166 0.000000 4.416080 2.134294 7.373303 4.218899 5.205166 4.970478 6.656412 5.643934 2.867254 5.121833 2.781452 4.102434 7.048127 5.198014 7.593992 8.735816 7.910919 6.312891 7.595686 1.107520 5.896253 6.867919 7.296240 2.383212 6.128758 4.540263 7.597200 4.186085 6.709474 8.223021 8.265794 9.328527 9.367408 8.785720 5.176039 8.980932 6.349900 8.482500 1.806405 0.000000 5.806950 2.048965 8.316064 5.361701 6.127888 6.326118 7.646156 7.203030 3.951652 5.710092 3.329765 4.434596 8.599719 6.877910 8.244058 9.754704 9.555340 8.035319 9.308197 1.100163 7.110280 8.056975 8.143407 3.681996 6.596539 4.505736 9.044324 5.875634 7.241356 8.751608 8.901751 10.317052 10.293976 9.968505 6.632172 10.613247 8.074513 10.214446 1.806271 1.805561 0.000000 0.4081981 0.2600722 0.1888825 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11906 LenP2D= 38089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.095324708669 -864.204020683876 -0.108695975207 -864.394136994540 -0.190116310664 -864.404090100009 -0.009953105470 -864.413081171652 -0.008991071642 -864.414114601436 -0.001033429784 -864.414153654509 -0.000039053073 -864.414162749880 -0.000009095371 -864.414145199763 0.000017550116 -864.414148503675 -0.000003303912 -864.414147534572 0.000000969103 -864.414148732513 -0.000001197940 -864.414148745421 -0.000000012908 -864.414148745851 -0.000000000430 -864.414148745927 -0.000000000076 -864.414148745962 -0.000000000035 -864.414148746 16 8.608064663983e+02 -5.141781861836e+03 1.852651897594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -3.98085594e-01 6.97254191e-01 -1.93058182e-02 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 8 8 7 6 6 6 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 1 1 1 -0.004768962 -0.018391346 -0.015073547 0.001964884 -0.011136686 0.000928223 0.011428993 0.006407604 0.014462428 0.000533855 0.005882915 -0.003586407 0.003902492 0.006155857 0.008742126 0.010239817 0.006867998 -0.007621942 -0.009786283 0.007411779 -0.005970604 0.012267672 0.002776781 -0.003391905 -0.004063715 -0.004365048 -0.005617831 0.002701881 0.001525184 0.005331226 0.007693653 -0.003394358 0.010988873 -0.000055603 0.000345452 -0.000235536 0.003933909 0.005191825 -0.001979544 -0.001818670 -0.009225372 -0.000817085 -0.012161854 -0.002602444 -0.012143537 -0.008756587 -0.003050300 -0.014320782 -0.001025676 0.010289596 0.001179793 -0.006191488 -0.007168364 0.002237272 -0.007912482 0.005791783 0.005365907 0.006097002 -0.009416487 0.006045984 -0.006095318 -0.001991644 0.013644899 0.005873486 0.000638867 -0.001768889 0.004384827 -0.000477649 0.000368332 0.000486268 0.001309748 -0.000770564 0.002124950 0.002187896 0.002830856 0.001593408 -0.004508341 0.001219253 0.003187947 0.000820462 -0.002085079 0.000551172 -0.003056963 -0.000065048 0.000601926 0.000236996 0.000971706 0.005512279 0.000811105 0.009775821 0.000925479 0.002784941 -0.001143782 0.001783142 0.001461427 -0.001325783 0.006576937 -0.001989940 0.008317508 -0.002527883 0.000105010 0.001880461 -0.006688820 0.007113137 -0.004189693 -0.000331737 0.005259565 0.000845212 -0.003834127 -0.002690847 0.001874633 -0.003884848 0.002267051 0.002662099 -0.000774257 0.001866283 -0.008540795 -0.008944761 0.000938969 -0.002776502 -0.004742910 -0.002982444 -0.006247755 0.018391346 0.005989566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.424347068261 -864.424367324096 -0.000020255835 -864.424366805017 0.000000519079 -864.424367563851 -0.000000758834 -864.424367581219 -0.000000017368 -864.424367584820 -0.000000003601 -864.424367585011 -0.000000000191 -864.424367585017 -0.000000000006 -864.424367585002 0.000000000015 -864.424367585 9 8.600216979842e+02 -5.102798505649e+03 1.833579045435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -18.782668 -18.756298 -13.989502 -9.953464 -9.947508 -9.941742 -9.916802 -9.914101 -9.909726 -9.909695 -9.909383 -9.908312 -9.907809 -9.907755 -9.904926 -9.903003 -9.900062 -9.896892 -9.892568 -9.889517 -0.957530 -0.922307 -0.833832 -0.779649 -0.768951 -0.706104 -0.686735 -0.676848 -0.671594 -0.641393 -0.632641 -0.617224 -0.593957 -0.549796 -0.542704 -0.534479 -0.524901 -0.499724 -0.472635 -0.457536 -0.447056 -0.423077 -0.420948 -0.416403 -0.413802 -0.402877 -0.400589 -0.397380 -0.382673 -0.375843 -0.374707 -0.370001 -0.365705 -0.360742 -0.341675 -0.335576 -0.331991 -0.326629 -0.318301 -0.316333 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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 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13236 0.85943 0.94416 0.92655 1.21483 1.14832 1.06781 0.42483 0.41484 0.34303 1.13233 0.85936 0.94488 0.90259 1.22536 1.05883 1.14479 0.39890 0.28022 0.32077 1.15942 0.83092 0.83351 0.73255 1.01078 0.89157 1.09907 0.17869 0.06036 0.30368 1.17438 0.81372 0.75173 0.45246 0.81999 0.90611 0.85867 0.09350 -0.13730 -0.03774 1.17433 0.81387 0.74764 0.42110 0.83715 0.89794 0.86455 0.06222 -0.10336 -0.07360 1.17438 0.81385 0.73098 0.72737 0.89413 0.91229 0.76094 0.10057 0.21546 0.07628 1.17431 0.81404 0.72497 0.72634 0.92257 0.86713 0.85017 0.23031 0.10556 0.15001 1.17441 0.81393 0.75554 0.40018 0.85613 0.91766 0.80748 -0.03962 -0.23169 0.11133 1.17427 0.81395 0.74133 0.58570 0.85214 0.90390 0.89573 0.27147 0.06451 0.24026 1.17440 0.81400 0.75262 0.54999 0.82801 0.91788 0.86586 0.23244 0.08213 0.21846 1.17447 0.81396 0.77356 0.32549 0.86517 0.77189 0.89215 0.07269 -0.00449 -0.01155 1.17433 0.81409 0.74726 0.55916 0.83664 0.93374 0.86107 0.19302 0.11101 0.14976 1.17439 0.81402 0.75185 0.56078 0.88394 0.92114 0.80718 0.16406 0.12483 0.23200 1.17439 0.81398 0.75343 0.55634 0.86753 0.94903 0.79368 0.07560 0.21297 0.16946 1.17429 0.81433 0.73296 0.69407 0.81277 0.94264 0.92112 0.11028 0.21682 0.20470 1.17430 0.81430 0.73416 0.68570 0.94353 0.80539 0.92455 0.22496 0.09987 0.21628 1.17441 0.81414 0.75417 0.52602 0.86741 0.93807 0.79978 0.03820 0.15354 0.16552 1.17442 0.81413 0.75529 0.52843 0.88063 0.91916 0.80403 0.14109 -0.00361 0.20894 1.17443 0.81416 0.75539 0.54052 0.88123 0.91557 0.80346 0.15199 0.00312 0.20587 1.17435 0.81432 0.74841 0.68634 0.87821 0.95290 0.80351 0.14878 0.21751 0.11275 0.50772 0.21670 0.51339 0.24351 0.51262 0.28750 0.50939 0.17897 0.51704 0.24721 0.51202 0.23994 0.51507 0.24177 0.51441 0.23084 0.51203 0.23367 0.50846 0.30525 0.51363 0.26835 0.51338 0.26346 0.50871 0.29935 0.51403 0.25501 0.48732 0.16440 0.51629 0.25530 0.51586 0.25780 0.51586 0.25543 0.51162 0.26192 0.51209 0.26729 0.51345 0.24608 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 39 40 41 O O N C C C 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 H H H -0.476173 -0.268027 -0.100561 0.304473 0.358149 -0.406252 -0.565417 0.434639 -0.543264 -0.435795 0.326661 -0.380079 -0.434202 -0.366407 -0.623977 -0.623054 -0.231267 -0.222494 -0.245743 -0.537085 0.275581 0.243102 0.199882 0.311635 0.235751 0.248039 0.243160 0.254751 0.254303 0.186293 0.218020 0.223158 0.191944 0.230962 0.348273 0.228410 0.226340 0.228716 0.226462 0.220621 0.240470 0.00000 -3.90773292e-01 8.36837998e-01 -6.15178508e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9932 2.1270 -0.1564 2.3527 -112.3661 -109.3482 -117.2394 4.8431 1.8659 4.0373 0.6184 3.6364 -4.2548 4.8431 1.8659 4.0373 -47.0993 6.5950 -3.8321 -38.2391 14.7047 24.6474 -12.2207 -8.5212 -31.3186 -10.0514 -2998.5259 -3986.7400 -856.7715 316.0008 -127.5536 377.8979 -63.5190 -2.3202 -252.5594 -1182.5527 -611.2969 -792.5139 -72.6630 -15.9361 89.9877 0 -864.4243676 4.009E-9 3.033E-5 0.459796,2.7035771,-3.1633731,3.6007374,1.38724,3.0016507 C01 [X(C17H21N1O2)] -0.3907733 0.836838 -0.0615179 @ 0.000044750 -0.000079180 0.000076511 0.000010232 0.000007732 0.000016227 -0.000046654 -0.000024530 -0.000096737 -0.000026315 -0.000007562 -0.000023040 0.000049757 0.000022160 0.000019523 0.000003316 -0.000032014 -0.000012849 -0.000106726 -0.000072004 0.000115418 -0.000029467 -0.000013001 0.000008267 -0.000009233 0.000040301 0.000008279 -0.000022522 -0.000048967 -0.000041275 -0.000016726 -0.000018022 -0.000013102 -0.000005424 0.000060179 -0.000009969 -0.000026092 0.000002483 0.000036740 0.000007998 0.000024044 0.000001036 0.000071952 -0.000027785 -0.000063381 0.000000787 0.000106673 0.000013177 0.000012144 -0.000020109 -0.000010755 0.000006837 0.000019787 -0.000008190 0.000011964 -0.000012162 -0.000005068 -0.000008879 -0.000006707 -0.000013365 0.000045765 0.000007831 0.000005437 0.000028041 0.000010218 -0.000026924 0.000016940 0.000016678 -0.000008920 -0.000014730 -0.000008395 -0.000028877 -0.000005152 0.000011247 0.000007670 0.000000311 0.000002406 -0.000000975 0.000004254 0.000000856 -0.000008221 -0.000000503 0.000002078 0.000002047 -0.000008439 0.000015797 0.000012840 0.000008142 0.000005310 0.000018770 -0.000012065 -0.000004932 0.000029095 0.000000881 -0.000021637 0.000008266 0.000003973 -0.000009854 0.000003374 0.000019504 -0.000018008 0.000003265 -0.000026621 0.000040725 -0.000018422 0.000001414 -0.000005273 0.000001331 0.000005559 0.000002272 -0.000008211 0.000009151 0.000005383 -0.000006601 -0.000006152 0.000007777 0.000009792 0.000005859 0.000013384 0.000000418 0.000002168 0.000004821 0.000007399 250.18739999999985 AuxInfo=1/0/N:15,16,20,19,17,18,13,14,10,12,9,7,8,5,11,4,6,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41OONC3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s6;s4;s5;s2s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s2;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264975 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,20,19,17,18,13,14,10,12,9,7,8,5,11,4,6,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41OONC3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s6;s4;s5;s2s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s2;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4013.inp" -scrdir="/scratch/" chk=000264975-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 000264975 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 16 16 14 12 12 12 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 1 1 1 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 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 1.0078250 1.0078250 0 0 2 0 0 0 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 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 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| 0.000174 0.000050 0.037991 0.015954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.485128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.7734516487 242 564 242 73 73 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 41 41 41 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 0 0 0 250.18739999999985 AuxInfo=1/0/N:15,16,20,19,17,18,13,14,10,12,9,7,8,5,11,4,6,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41OONC3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s6;s4;s5;s2s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s2;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.966021 0.000000 4.473998 6.557432 0.000000 2.429394 3.769598 3.189953 0.000000 3.767588 4.251274 2.529794 1.425630 0.000000 1.487128 5.030993 3.170124 1.528536 2.567559 0.000000 4.471189 5.772306 1.491778 2.591903 1.523610 3.034846 0.000000 2.466157 5.929502 3.736052 2.562507 3.261468 1.532158 3.349103 0.000000 2.683139 2.493114 4.509355 1.414645 2.462504 2.537907 3.880104 3.548857 0.000000 4.851436 3.680648 3.609232 2.439024 1.418813 3.852405 2.535208 4.540997 2.805482 0.000000 4.089373 1.405543 5.183576 2.454996 2.848201 3.845632 4.370821 4.760098 1.414324 2.430387 0.000000 5.001937 2.385976 4.823598 2.840167 2.473847 4.368361 3.848905 5.172223 2.451172 1.406882 1.414287 0.000000 3.457104 7.295325 3.776311 3.734811 4.149702 2.552333 3.712499 1.417337 4.875697 5.505142 6.072205 6.342169 0.000000 3.147585 5.731289 4.879235 3.088699 3.795617 2.570288 4.137641 1.418756 3.682122 4.802354 4.727269 5.211966 2.444056 0.000000 5.077975 6.497741 1.477845 3.728280 3.023100 4.010923 2.473720 4.934435 4.786795 3.698504 5.230347 4.774371 5.133888 6.051529 0.000000 5.554772 7.983219 1.477405 4.517754 3.826164 4.239688 2.449245 4.410743 5.892775 4.854095 6.593279 6.159022 3.971000 5.570503 2.448908 0.000000 4.643782 8.298069 4.932674 4.923520 5.245814 3.858510 4.713913 2.460576 5.985792 6.509242 7.118900 7.350023 1.414251 2.827549 6.363007 4.858723 0.000000 4.413834 6.957306 5.817717 4.448003 4.965588 3.865795 5.051835 2.455963 5.055430 5.921727 6.007091 6.394886 2.821147 1.411220 7.121224 6.232839 2.447216 0.000000 5.035575 8.153632 5.844732 5.214177 5.591723 4.373679 5.302804 2.842734 6.062308 6.692002 7.093457 7.375078 2.448103 2.451701 7.260371 5.931434 1.413557 1.416430 0.000000 4.740319 1.464635 7.292359 4.292415 5.144084 5.226001 6.648405 6.124709 2.878071 4.881304 2.451834 3.724093 7.514554 5.870575 7.297793 8.720014 8.499911 7.082669 8.314301 0.000000 2.136314 5.747430 2.433022 2.149357 2.768628 1.108239 2.812614 2.152888 3.306599 4.125776 4.509341 4.845395 2.600753 3.452660 3.247439 3.433722 4.012400 4.607027 4.833341 6.019673 0.000000 4.463866 6.260603 2.097369 2.897492 2.169792 2.980667 1.107664 2.762556 4.227472 3.261788 4.872808 4.488949 2.934850 3.467279 3.397875 2.583358 3.742178 4.169211 4.290722 7.033000 2.896999 0.000000 5.546557 6.166819 2.159950 3.482732 2.156798 4.128531 1.120486 4.368068 4.617221 2.570563 4.813873 3.976646 4.670962 4.998567 2.770517 2.761313 5.517115 5.793637 6.028533 7.215887 3.917218 1.787587 0.000000 2.214539 2.796978 5.204953 2.148779 3.433401 2.686768 4.738481 3.676733 1.091861 3.896602 2.198916 3.453873 5.016226 3.744238 5.514971 6.548334 6.100395 5.100446 6.137516 2.588307 3.538181 4.971781 5.577471 0.000000 5.848550 4.548088 3.800215 3.431617 2.170985 4.734270 2.709684 5.298175 3.902251 1.096791 3.421978 2.163409 6.097387 5.577452 3.783937 4.845304 7.018981 6.567796 7.230410 5.845923 4.866231 3.480844 2.268331 4.993282 0.000000 6.052388 2.573897 5.720266 3.934079 3.470652 5.462107 4.726012 6.232540 3.436337 2.190990 2.169368 1.094033 7.395698 6.184576 5.534598 7.010174 8.358245 7.303049 8.319514 4.034498 5.921989 5.392966 4.654719 4.355101 2.516706 0.000000 3.645440 7.700224 3.300729 3.990256 4.308424 2.738722 3.669381 2.174349 5.225826 5.715770 6.433395 6.645659 1.097692 3.436137 4.595263 3.325390 2.183360 3.918819 3.444331 7.945192 2.324940 3.076613 4.635356 5.391557 6.250551 7.708001 0.000000 3.108982 4.810619 5.274195 2.844773 3.681981 2.767638 4.400827 2.174316 3.030359 4.449790 3.951222 4.580694 3.434246 1.095694 6.270047 6.173870 3.923216 2.181446 3.447012 4.907992 3.814496 3.936248 5.204154 3.049595 5.317650 5.496949 4.336155 0.000000 4.603239 5.546157 2.122622 3.176774 2.645041 3.716620 2.705967 4.880586 4.000156 3.161180 4.355056 4.003161 5.361102 5.898740 1.102625 3.401440 6.668369 7.104405 7.441883 6.326914 3.134369 3.711921 3.104565 4.724474 3.448024 4.762881 4.950951 5.936488 0.000000 6.085867 6.904107 2.173729 4.461559 3.470939 4.947747 2.810738 5.760841 5.460960 3.805344 5.666710 4.946744 5.943068 6.774621 1.120022 2.778639 7.071928 7.781034 7.916700 7.865328 4.271843 3.783762 2.640983 6.301992 3.567961 5.538155 5.452651 6.962451 1.798503 0.000000 5.384903 7.280750 2.120351 4.478507 4.001008 4.485318 3.422686 5.447762 5.508035 4.751626 6.065505 5.743477 5.477847 6.690404 1.104832 2.682594 6.725653 7.742948 7.762754 7.954296 3.547671 4.208689 3.787292 6.096943 4.876689 6.510255 4.753534 6.983055 1.789746 1.801424 0.000000 5.844273 8.632283 2.123087 5.158093 4.639078 4.698762 3.407438 4.988957 6.494901 5.695903 7.273805 6.935667 4.420418 6.268405 2.681917 1.104942 5.339152 6.945721 6.549672 9.277573 3.727179 3.589769 3.779751 7.049307 5.736072 7.800484 3.556181 6.904774 3.677948 3.108249 2.439365 0.000000 6.520265 8.420648 2.176946 5.190077 4.241438 5.149297 2.787429 5.279814 6.525424 5.015963 7.037167 6.389650 4.884307 6.309924 2.787107 1.120109 5.633145 6.904283 6.608686 9.299174 4.427207 3.006617 2.630537 7.292474 4.756913 7.118476 4.342035 6.866078 3.802204 2.650106 3.121930 1.798221 0.000000 5.467437 8.240656 2.122978 4.617765 4.062863 4.128283 2.670550 3.916835 6.031907 5.204826 6.840957 6.495732 3.229004 5.011873 3.402849 1.105127 3.909830 5.474016 5.008302 8.907757 3.455836 2.319396 3.096284 6.619356 5.268024 7.395322 2.666075 5.758119 4.228851 3.798247 3.676691 1.791969 1.798647 0.000000 0.990153 5.913297 4.882919 3.283707 4.538849 2.022903 5.017914 2.540791 3.651070 5.719518 5.061764 5.954616 3.214711 3.279166 5.604579 5.767476 4.294386 4.339295 4.765900 5.591444 2.453613 4.859373 6.127555 3.128903 6.676629 7.014801 3.363270 3.472719 5.267551 6.654152 5.786185 5.953602 6.802561 5.557150 0.000000 5.510611 9.332406 5.366563 5.849587 6.072467 4.730734 5.335776 3.451389 6.981559 7.356991 8.120175 8.288909 2.179746 3.923502 6.800146 4.999508 1.095957 3.441937 2.179813 9.548629 4.689822 4.364827 6.068087 7.105526 7.782819 9.294278 2.514514 5.019159 7.243746 7.473897 7.047584 5.346608 5.732490 3.968462 5.070373 0.000000 5.167533 7.127728 6.762309 5.131454 5.640717 4.744258 5.861040 3.447539 5.525494 6.417139 6.328653 6.739379 3.917197 2.176092 8.027664 7.217247 3.440148 1.096053 2.180226 7.210801 5.579481 5.006303 6.511034 5.534660 7.050351 7.554017 5.014862 2.512798 7.948919 8.637505 8.709788 7.979436 7.822238 6.467868 5.141161 4.347616 0.000000 6.091354 9.102377 6.802343 6.280820 6.597840 5.469506 6.241159 3.938675 7.097251 7.642205 8.079672 8.327545 3.442594 3.444278 8.244432 6.750722 2.180951 2.182949 1.095942 9.252699 5.907779 5.184771 6.878418 7.161468 8.118903 9.231405 4.352115 4.352765 8.477527 8.852308 8.739449 7.360223 7.354698 5.758964 5.770747 2.513488 2.512031 0.000000 4.295164 2.133361 7.047110 4.199599 5.173472 4.963716 6.624871 6.049059 2.855941 5.090528 2.767529 4.080189 7.376927 6.018244 6.952836 8.488633 8.467915 7.309526 8.440829 1.107175 5.639560 7.069999 7.282400 2.372510 6.092079 4.519605 7.681927 5.170009 5.949286 7.609668 7.480632 8.927219 9.139992 8.735695 5.123988 9.473001 7.571584 9.429165 0.000000 4.416080 2.134294 7.373303 4.218900 5.205166 4.970478 6.656413 5.643935 2.867254 5.121833 2.781453 4.102434 7.048127 5.198014 7.593992 8.735816 7.910919 6.312891 7.595686 1.107520 5.896253 6.867920 7.296241 2.383212 6.128758 4.540263 7.597200 4.186084 6.709474 8.223021 8.265794 9.328526 9.367408 8.785721 5.176039 8.980932 6.349900 8.482500 1.806404 0.000000 5.806950 2.048964 8.316064 5.361701 6.127888 6.326118 7.646156 7.203030 3.951651 5.710091 3.329765 4.434596 8.599719 6.877910 8.244057 9.754703 9.555339 8.035318 9.308197 1.100162 7.110280 8.056975 8.143407 3.681996 6.596539 4.505736 9.044323 5.875634 7.241355 8.751608 8.901750 10.317051 10.293976 9.968506 6.632171 10.613246 8.074512 10.214445 1.806271 1.805560 0.000000 C17H21NO2 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 0 0 0 250.18739999999985 AuxInfo=1/0/N:15,16,20,19,17,18,13,14,10,12,9,7,8,5,11,4,6,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:41OONC3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s6;s4;s5;s2s9;s10s11;s8;s8;s3;s3;s13;s14;s17s18;s2;s6;s7;s7;s9;s10;s12;s13;s14;s15;s15;s15;s16;s16;s16;s1;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081981 0.2600722 0.1888825 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= 13203 NPrTT= 66913 LenC2= 11906 LenP2D= 38089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.49D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.122902593591 -864.220852537583 -0.097949943991 -864.402053564558 -0.181201026975 -864.414156126479 -0.012102561921 -864.423090053984 -0.008933927505 -864.424024930095 -0.000934876111 -864.424074150479 -0.000049220384 -864.424083253014 -0.000009102535 -864.424387330212 -0.000304077198 -864.424390261212 -0.000002930999 -864.424388833298 0.000001427914 -864.424390666572 -0.000001833274 -864.424390684655 -0.000000018083 -864.424390685506 -0.000000000852 -864.424390685685 -0.000000000178 -864.424390685676 0.000000000008 -864.424390686 16 8.600215011612e+02 -5.102798396610e+03 1.833579053114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 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= 810000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.41D+02 1.02D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.16D+02 1.74D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.91D-01 5.95D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.44D-04 1.77D-03. 76 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.98D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.17D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.83D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.400 11.324 189.969 0.721 0.474 149.113 444.213 34.685 319.693 10.032 -1.542 284.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5506.900S Mon Mar 5 18:34:02 2018 -18.78267 -18.75630 -13.98951 -9.95346 -9.94751 -9.94174 -9.91681 -9.91410 -9.90973 -9.90969 -9.90938 -9.90832 -9.90780 -9.90775 -9.90493 -9.90301 -9.90007 -9.89690 -9.89257 -9.88951 -0.95753 -0.92231 -0.83383 -0.77965 -0.76896 -0.70610 -0.68673 -0.67685 -0.67159 -0.64140 -0.63264 -0.61722 -0.59396 -0.54979 -0.54270 -0.53448 -0.52490 -0.49972 -0.47264 -0.45754 -0.44706 -0.42308 -0.42095 -0.41641 -0.41380 -0.40288 -0.40059 -0.39738 -0.38267 -0.37584 -0.37471 -0.37000 -0.36570 -0.36074 -0.34168 -0.33558 -0.33199 -0.32663 -0.31830 -0.31633 -0.31536 -0.30241 -0.30141 -0.29778 -0.27951 -0.26719 -0.26159 -0.23394 -0.22862 -0.21335 -0.21214 -0.18090 -0.16095 -0.04752 -0.04116 -0.02659 -0.01900 0.05320 0.05590 0.07510 0.08585 0.09307 0.09717 0.10146 0.10500 0.11487 0.11909 0.12174 0.12850 0.13348 0.13681 0.13995 0.14464 0.14926 0.15750 0.15962 0.16350 0.16826 0.17283 0.17689 0.18400 0.19279 0.19514 0.19880 0.20510 0.20691 0.21238 0.21707 0.22508 0.22905 0.23813 0.24403 0.25413 0.26573 0.27117 0.27546 0.28558 0.28764 0.29441 0.29736 0.30231 0.30322 0.31212 0.32238 0.32532 0.32809 0.33793 0.34366 0.34953 0.35242 0.35593 0.36350 0.36805 0.36987 0.37286 0.38249 0.38802 0.39789 0.40290 0.40585 0.41360 0.41729 0.42219 0.42969 0.43518 0.44603 0.44751 0.46368 0.46708 0.47975 0.48319 0.49060 0.49865 0.50059 0.51857 0.53805 0.55756 0.57118 0.58355 0.59135 0.60244 0.62357 0.62775 0.63080 0.64232 0.65630 0.66109 0.66999 0.68779 0.70397 0.72474 0.72847 0.75143 0.78365 0.79368 0.80892 0.81997 0.82416 0.84766 0.86724 0.87202 0.89724 0.90667 0.92679 0.93524 0.94502 0.95109 0.96085 0.97743 0.99916 1.01230 1.02191 1.03420 1.04322 1.05208 1.05842 1.06707 1.08869 1.09417 1.11173 1.12658 1.12865 1.14633 1.14839 1.16798 1.18323 1.20496 1.20994 1.22521 1.22942 1.25553 1.28928 1.30777 1.32830 1.35176 1.40109 1.43824 1.50262 1.51659 1.54473 1.75158 1.81868 22.30033 22.37683 22.52135 22.53877 22.54997 22.55830 22.57084 22.60436 22.60780 22.64576 22.66810 22.68509 22.69422 22.72652 22.73610 22.77908 22.82294 31.52619 41.54015 41.57358 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 39 40 41 O O N C C C 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 H H H -0.476212 -0.268014 -0.100491 0.304504 0.358188 -0.406365 -0.565504 0.434694 -0.543344 -0.435793 0.326695 -0.380052 -0.434162 -0.366504 -0.624114 -0.623025 -0.231251 -0.222487 -0.245756 -0.537089 0.275667 0.243146 0.199900 0.311602 0.235758 0.248018 0.243181 0.254767 0.254339 0.186300 0.218058 0.223160 0.191952 0.230956 0.348291 0.228402 0.226329 0.228712 0.226463 0.220609 0.240472 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 O O N C C C C C C C C C C C C C C C C C -0.127921 -0.268014 -0.100491 0.304504 0.358188 -0.130698 -0.122458 0.434694 -0.231742 -0.200035 0.326695 -0.132034 -0.190981 -0.111737 0.034583 0.023044 -0.002849 0.003843 -0.017045 0.150455 0.00000 9.07198169e-01 -1.02781282e-01 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