Gaussian 09 GINC-KIMIK2073 CBGUSER 000131233 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.1579999999999 0 1 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30723.inp" -scrdir="/scratch/" chk=000131233.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131233 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 17 17 9 36 18 6 13 15 15 16 18 40 41 7 9 19 8 20 21 10 22 23 12 24 11 25 26 14 27 28 29 30 31 16 32 17 33 34 35 18 37 38 39 1.4292 0.9724 1.2509 1.4704 1.3502 1.3508 1.3144 1.3725 1.3977 1.0151 1.0146 1.5502 1.5497 1.0995 1.5349 1.0968 1.0974 1.5307 1.0964 1.0953 1.527 1.0963 1.5318 1.097 1.0969 1.5304 1.0974 1.0976 1.0955 1.0935 1.0956 1.375 1.0815 1.5205 1.0964 1.0963 1.0815 1.4309 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 9 6 6 13 15 18 18 40 3 3 3 7 7 9 6 6 6 8 8 20 7 7 7 10 10 22 1 1 1 6 6 12 8 8 8 11 11 25 10 10 10 14 14 27 9 9 9 29 29 30 3 3 16 11 11 11 17 17 33 3 3 4 4 4 13 14 14 14 37 37 38 2 2 5 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 36 13 15 15 16 40 41 41 7 9 19 9 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 12 24 12 24 24 11 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 34 33 34 34 4 35 35 13 18 18 37 38 39 38 39 39 5 16 16 107.5906 125.3651 125.2863 109.3486 104.7603 122.0445 120.9308 117.0247 112.1849 111.8764 106.1472 111.752 106.6727 107.8061 113.1236 109.6715 109.5039 108.4451 109.24 106.6461 111.1187 109.4909 110.7391 109.8226 108.3335 107.2506 108.6647 107.6591 107.4828 113.0846 110.2967 109.4626 113.4256 109.1515 109.5264 108.8224 108.924 106.7746 115.7508 108.4826 108.7041 108.7913 108.4226 106.2862 110.8345 112.0819 110.4013 108.7793 106.5615 107.9835 103.8882 123.6302 132.4816 113.582 109.1704 109.2286 108.8023 109.0139 106.8235 110.8486 123.6834 125.4679 111.1543 122.6484 126.1973 110.8949 110.8681 110.3512 108.2899 108.1646 108.1745 118.662 123.5419 117.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 36 36 36 13 13 13 15 15 15 6 6 15 15 6 6 13 13 16 16 15 15 40 40 41 41 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 32 32 11 11 11 33 33 33 34 34 34 4 4 13 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 9 9 9 6 6 6 6 6 6 13 13 13 13 15 15 15 15 15 15 16 16 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 6 12 24 7 9 19 7 9 19 16 32 16 32 4 35 4 35 3 35 13 18 2 16 2 16 8 20 21 8 20 21 8 20 21 1 12 24 1 12 24 1 12 24 10 22 23 10 22 23 10 22 23 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 14 27 28 14 27 28 14 27 28 17 33 34 17 33 34 17 33 34 4 18 4 18 37 38 39 37 38 39 37 38 39 2 5 2 5 -176.779 60.4106 -57.421 63.7809 -62.7323 179.9251 -116.2423 117.2445 -0.0981 179.9789 -0.0605 -0.0011 179.9595 -179.9834 0.0359 -0.0034 -179.9842 0.0063 179.9866 -0.0071 -179.9883 179.3867 0.469 -0.5741 -179.4917 56.657 177.8563 -65.4415 -176.7626 -55.5633 61.1389 -59.1696 62.0296 178.7319 -176.5741 -57.0995 65.8436 56.6778 176.1524 -60.9045 -60.2323 59.2423 -177.8146 -176.627 61.8843 -56.1755 61.4835 -60.0051 -178.0649 -54.381 -175.8697 66.0705 -179.2344 -57.7217 58.8502 -57.9399 63.5728 -179.8553 58.9022 -179.5851 -63.0132 62.722 -175.5357 -55.1135 -57.3295 64.4128 -175.1651 179.2659 -58.9917 61.4304 176.4826 -60.948 54.2241 54.7859 177.3552 -67.4726 -61.2669 61.3025 176.4747 177.7708 56.1648 -60.3086 55.3649 -66.2411 177.2855 -59.8214 178.5726 62.0992 0.0051 179.9854 -179.9505 0.0299 -60.2086 60.1251 179.9558 61.6025 -178.0639 -58.2332 177.7517 -61.9147 57.916 -178.8874 -0.0268 1.1344 179.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 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= 11935 NPrTT= 59787 LenC2= 10291 LenP2D= 32457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.28D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00238 0.00307 0.00342 0.00357 0.00361 0.00406 0.00418 0.00502 0.00869 0.01588 0.01679 0.01722 0.01722 0.02059 0.02263 0.02333 0.02396 0.02526 0.03389 0.03455 0.03474 0.03512 0.03547 0.03733 0.04338 0.04540 0.04735 0.04795 0.04810 0.04811 0.04867 0.04873 0.05156 0.05532 0.05542 0.05617 0.05637 0.05990 0.07778 0.08310 0.08408 0.08421 0.08445 0.08498 0.12191 0.12254 0.12261 0.12286 0.12332 0.13811 0.15985 0.15999 0.16000 0.16000 0.16000 0.16001 0.16013 0.16032 0.16191 0.16244 0.17086 0.17294 0.18755 0.21216 0.21818 0.21906 0.21912 0.22078 0.22938 0.23573 0.24025 0.24978 0.25150 0.25393 0.27647 0.28023 0.28452 0.29273 0.29358 0.29421 0.29458 0.29966 0.30470 0.33754 0.33954 0.33968 0.33983 0.34028 0.34043 0.34085 0.34088 0.34091 0.34113 0.34162 0.34194 0.34200 0.34270 0.34295 0.34303 0.34500 0.34715 0.35819 0.35838 0.37007 0.39378 0.41707 0.45123 0.45299 0.45751 0.46792 0.47527 0.52518 0.53019 0.54275 0.64813 0.83810 RFO step: Lambda=-1.38385731D-06. 1 2 3 0.00201671 0.00000281 0.00000000 0.00000171 0.00000085 0.00000085 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 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 A72 A73 A74 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.79297 1.87037 2.40274 2.80184 2.63751 2.63988 2.54084 2.66467 2.61172 1.93109 1.92295 2.92174 2.93752 2.09335 2.91777 2.08762 2.09652 2.91979 2.09826 2.09512 2.90312 2.10304 2.92009 2.09771 2.09775 2.92098 2.09762 2.09817 2.08864 2.08606 2.09113 2.64184 2.05033 2.91755 2.09599 2.09617 2.05518 2.80961 2.09076 2.09096 2.08917 1.90139 2.21289 2.20280 1.86710 1.83500 2.07416 2.08733 2.12169 1.94822 1.92502 1.85933 1.96110 1.89998 1.86525 1.98157 1.86876 1.90774 1.92505 1.91397 1.86258 1.96496 1.90704 1.91865 1.90593 1.90437 1.85989 1.80852 1.94052 1.91036 1.98567 1.89968 1.91562 1.97413 1.91033 1.90628 1.90818 1.90554 1.85562 1.97722 1.90790 1.90895 1.90567 1.90559 1.85449 1.92957 1.94471 1.92978 1.89603 1.88767 1.87418 1.84916 2.16471 2.26925 1.97090 1.90467 1.90596 1.91147 1.91234 1.85486 1.94969 2.13599 2.19748 1.92382 2.13438 2.22499 1.93686 1.93740 1.94666 1.87779 1.88109 1.88124 2.16507 2.14409 1.97401 3.04469 0.90500 -1.21426 1.00463 -1.18854 3.07654 -2.17121 1.91880 -0.09931 3.11384 -0.03885 0.00114 3.13164 -3.11506 0.03234 -0.00215 -3.13793 0.00217 3.13771 -0.00141 3.13973 3.14071 0.00396 -0.00424 -3.14099 1.09465 -3.05965 -1.04830 -3.01542 -0.88653 1.12481 -0.95288 1.17601 -3.09583 -3.03249 -0.92302 1.21892 1.06483 -3.10888 -0.96694 -1.01811 1.09137 -3.04988 -3.12672 1.03564 -0.99965 1.05918 -1.06165 -3.09694 -0.98720 -3.10802 1.13987 -3.12731 -0.99507 1.02993 -1.00585 1.12639 -3.13180 1.02074 -3.13021 -1.10521 1.00911 3.11943 -1.08086 -1.02471 1.08561 -3.11468 3.12530 -1.04756 1.03533 -3.12424 -0.99487 1.02892 1.02550 -3.12831 -1.10453 -0.99788 1.13149 -3.12791 -3.13576 1.01723 -1.00352 1.01681 -1.11338 -3.13414 -1.00385 -3.13404 1.12838 0.00014 -3.14097 -3.12944 0.01263 -1.04311 1.04422 -3.14076 1.08326 -3.11260 -1.01439 3.11143 -1.08443 1.01378 -3.13367 0.00314 0.00739 -3.13898 -0.00024 0.00009 0.00036 0.00013 0.00016 0.00023 0.00029 -0.00003 -0.00013 -0.00004 0.00003 -0.00002 0.00011 0.00001 -0.00006 0.00006 0.00004 0.00007 0.00005 0.00002 0.00012 0.00007 0.00003 0.00001 0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 0.00002 0.00009 0.00001 0.00008 0.00003 0.00004 0.00001 0.00007 0.00004 0.00004 0.00003 0.00007 0.00003 0.00002 -0.00005 -0.00003 0.00004 -0.00010 0.00006 0.00002 -0.00011 0.00002 0.00009 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00006 0.00001 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00004 0.00004 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00010 0.00014 -0.00024 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00006 -0.00005 0.00001 -0.00002 0.00003 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-0.00148 -0.00074 -0.00139 -0.00189 -0.00115 -0.00180 0.00016 0.00016 0.00022 0.00023 0.00024 0.00030 0.00008 0.00008 0.00015 0.00102 0.00104 0.00091 0.00105 0.00107 0.00094 0.00102 0.00104 0.00091 0.00040 0.00056 0.00020 0.00005 0.00020 -0.00016 0.00082 0.00098 0.00062 -0.00088 -0.00091 -0.00087 -0.00079 -0.00081 -0.00077 -0.00083 -0.00086 -0.00082 -0.00047 -0.00055 -0.00048 -0.00048 -0.00056 -0.00049 -0.00054 -0.00063 -0.00056 0.00072 0.00060 0.00034 0.00022 0.00115 0.00101 0.00110 0.00119 0.00105 0.00114 0.00120 0.00105 0.00115 -0.00054 0.00081 -0.00040 0.00094 -0.00074 0.00012 0.00043 0.00026 0.00013 0.00037 0.00045 -0.00019 -0.00020 -0.00011 0.00007 -0.00008 0.00033 0.00004 -0.00017 0.00016 0.00010 0.00023 0.00010 0.00001 0.00049 0.00021 0.00010 0.00002 0.00010 -0.00002 0.00007 0.00008 0.00002 0.00003 0.00006 0.00024 0.00002 0.00026 0.00007 0.00009 0.00000 -0.00012 0.00010 0.00009 0.00007 0.00042 0.00002 0.00003 -0.00004 -0.00022 0.00062 -0.00072 0.00010 0.00005 -0.00052 -0.00006 0.00034 -0.00002 0.00020 0.00002 -0.00045 0.00006 0.00041 0.00007 -0.00012 -0.00014 0.00006 -0.00002 -0.00006 0.00013 0.00003 0.00038 0.00059 0.00059 -0.00047 -0.00049 -0.00052 0.00002 -0.00008 -0.00014 0.00010 0.00011 -0.00001 -0.00011 0.00007 -0.00006 0.00002 0.00012 -0.00003 0.00013 -0.00033 -0.00031 0.00026 0.00018 0.00009 -0.00014 0.00006 0.00008 -0.00005 0.00009 0.00002 0.00004 -0.00004 -0.00006 0.00005 0.00023 -0.00028 0.00036 0.00066 -0.00101 -0.00017 -0.00006 0.00022 -0.00002 0.00002 0.00001 -0.00008 -0.00021 0.00030 -0.00173 -0.00172 -0.00184 0.00147 0.00138 0.00145 0.00181 0.00172 0.00178 -0.00060 -0.00043 -0.00089 -0.00072 0.00040 0.00034 0.00068 0.00062 -0.00017 -0.00011 -0.00041 -0.00006 0.00226 -0.00184 0.00188 -0.00223 0.00030 0.00051 0.00016 -0.00009 0.00012 -0.00023 0.00035 0.00056 0.00021 -0.00141 -0.00070 -0.00206 -0.00133 -0.00062 -0.00198 -0.00164 -0.00092 -0.00229 0.00010 0.00022 0.00015 0.00037 0.00049 0.00043 0.00024 0.00036 0.00029 0.00098 0.00106 0.00092 0.00093 0.00101 0.00087 0.00100 0.00109 0.00095 0.00114 0.00134 0.00104 0.00057 0.00076 0.00046 0.00192 0.00212 0.00181 -0.00236 -0.00236 -0.00239 -0.00234 -0.00234 -0.00237 -0.00245 -0.00245 -0.00248 -0.00146 -0.00154 -0.00153 -0.00148 -0.00157 -0.00155 -0.00152 -0.00160 -0.00159 0.00082 0.00044 0.00063 0.00026 0.00122 0.00104 0.00116 0.00134 0.00116 0.00128 0.00126 0.00108 0.00120 -0.00194 0.00211 -0.00153 0.00252 2.79224 1.87050 2.40317 2.80211 2.63764 2.64024 2.54129 2.66447 2.61152 1.93098 1.92302 2.92166 2.93785 2.09339 2.91760 2.08778 2.09663 2.92002 2.09836 2.09513 2.90360 2.10324 2.92019 2.09773 2.09785 2.92096 2.09769 2.09825 2.08866 2.08609 2.09119 2.64208 2.05036 2.91781 2.09607 2.09626 2.05518 2.80949 2.09086 2.09104 2.08924 1.90181 2.21290 2.20283 1.86706 1.83478 2.07478 2.08661 2.12179 1.94827 1.92450 1.85927 1.96144 1.89996 1.86545 1.98159 1.86831 1.90780 1.92546 1.91403 1.86246 1.96482 1.90711 1.91863 1.90587 1.90450 1.85992 1.80890 1.94112 1.91095 1.98520 1.89920 1.91510 1.97416 1.91024 1.90614 1.90828 1.90565 1.85561 1.97711 1.90797 1.90890 1.90569 1.90571 1.85445 1.92970 1.94438 1.92947 1.89629 1.88785 1.87427 1.84902 2.16477 2.26934 1.97085 1.90476 1.90599 1.91152 1.91230 1.85479 1.94974 2.13623 2.19720 1.92417 2.13504 2.22397 1.93669 1.93734 1.94689 1.87777 1.88110 1.88125 2.16498 2.14388 1.97432 3.04296 0.90329 -1.21610 1.00611 -1.18715 3.07799 -2.16941 1.92052 -0.09753 3.11324 -0.03929 0.00026 3.13092 -3.11466 0.03268 -0.00146 -3.13731 0.00200 3.13761 -0.00182 3.13968 -3.14022 0.00212 -0.00236 3.13997 1.09495 -3.05914 -1.04814 -3.01551 -0.88641 1.12458 -0.95252 1.17657 -3.09562 -3.03391 -0.92371 1.21686 1.06349 -3.10950 -0.96892 -1.01975 1.09044 -3.05217 -3.12662 1.03586 -0.99950 1.05955 -1.06116 -3.09651 -0.98696 -3.10767 1.14017 -3.12634 -0.99401 1.03085 -1.00493 1.12740 -3.13092 1.02174 -3.12912 -1.10426 1.01026 3.12077 -1.07982 -1.02414 1.08637 -3.11422 3.12722 -1.04544 1.03714 -3.12659 -0.99722 1.02652 1.02316 -3.13065 -1.10690 -1.00032 1.12905 -3.13039 -3.13721 1.01569 -1.00505 1.01533 -1.11495 -3.13569 -1.00537 -3.13565 1.12679 0.00096 -3.14053 -3.12881 0.01289 -1.04188 1.04526 -3.13959 1.08460 -3.11144 -1.01311 3.11269 -1.08335 1.01498 -3.13561 0.00525 0.00587 -3.13646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000059 0.008168 0.002017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.784648e-06 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 17 17 17 9 36 18 6 13 15 15 16 18 40 41 7 9 19 8 20 21 10 22 23 12 24 11 25 26 14 27 28 29 30 31 16 32 17 33 34 35 18 37 38 39 1.478 0.9898 1.2715 1.4827 1.3957 1.397 1.3446 1.4101 1.3821 1.0219 1.0176 1.5461 1.5545 1.1078 1.544 1.1047 1.1094 1.5451 1.1104 1.1087 1.5363 1.1129 1.5452 1.1101 1.1101 1.5457 1.11 1.1103 1.1053 1.1039 1.1066 1.398 1.085 1.5439 1.1092 1.1092 1.0876 1.4868 1.1064 1.1065 1.1055 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 A72 A73 A74 9 6 6 13 15 18 18 40 3 3 3 7 7 9 6 6 6 8 8 20 7 7 7 10 10 22 1 1 1 6 6 12 8 8 8 11 11 25 10 10 10 14 14 27 9 9 9 29 29 30 3 3 16 11 11 11 17 17 33 3 3 4 4 4 13 14 14 14 37 37 38 2 2 5 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 36 13 15 15 16 40 41 41 7 9 19 9 19 19 8 20 21 20 21 21 10 22 23 22 23 23 6 12 24 12 24 24 11 25 26 25 26 26 14 27 28 27 28 28 29 30 31 30 31 31 16 32 32 17 33 34 33 34 34 4 35 35 13 18 18 37 38 39 38 39 39 5 16 16 108.9416 126.7891 126.2111 106.9771 105.1376 118.8406 119.5954 121.5637 111.6246 110.2954 106.5317 112.3625 108.8606 106.8711 113.5354 107.0723 109.3056 110.2973 109.6623 106.718 112.5838 109.2655 109.9306 109.2016 109.1125 106.5639 103.6206 111.1837 109.4557 113.7704 108.8438 109.7568 113.1095 109.4537 109.2219 109.3305 109.1797 106.319 113.2861 109.3146 109.375 109.1871 109.1823 106.2542 110.5563 111.4236 110.5682 108.6345 108.1557 107.3823 105.9493 124.0285 130.0185 112.9245 109.1296 109.2037 109.5194 109.5691 106.2755 111.7092 122.3834 125.9064 110.2266 122.2912 127.4823 110.9739 111.0049 111.5355 107.5895 107.7782 107.7869 124.0493 122.8474 113.1026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 36 36 36 13 13 13 15 15 15 6 6 15 15 6 6 13 13 16 16 15 15 40 40 41 41 3 3 3 9 9 9 19 19 19 3 3 3 7 7 7 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 8 8 8 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 3 3 32 32 11 11 11 33 33 33 34 34 34 4 4 13 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 9 9 9 6 6 6 6 6 6 13 13 13 13 15 15 15 15 15 15 16 16 18 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 6 12 24 7 9 19 7 9 19 16 32 16 32 4 35 4 35 3 35 13 18 2 16 2 16 8 20 21 8 20 21 8 20 21 1 12 24 1 12 24 1 12 24 10 22 23 10 22 23 10 22 23 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 14 27 28 14 27 28 14 27 28 17 33 34 17 33 34 17 33 34 4 18 4 18 37 38 39 37 38 39 37 38 39 2 5 2 174.4479 51.8528 -69.5721 57.5613 -68.0981 176.2729 -124.4013 109.9392 -5.6898 178.41 -2.2261 0.0656 179.4295 -178.4797 1.853 -0.1229 -179.7903 0.1245 179.7777 -0.0808 179.8935 -180.0508 0.227 -0.243 180.0348 62.7188 -175.3048 -60.0633 -172.7708 -50.7945 64.447 -54.5958 67.3805 -177.378 -173.749 -52.8849 69.8391 61.0101 -178.1258 -55.4017 -58.3333 62.5307 -174.7452 -179.1476 59.338 -57.2756 60.6864 -60.828 -177.4416 -56.5621 -178.0765 65.3099 -179.1818 -57.0132 59.0105 -57.6311 64.5375 -179.4388 58.4838 -179.3476 -63.3239 57.818 178.7304 -61.9286 -58.7116 62.2009 -178.4582 179.0667 -60.0208 59.3202 -179.0057 -57.0016 58.9525 58.7569 -179.239 -63.2849 -57.1743 64.8298 -179.2161 -179.6656 58.2832 -57.4977 58.2592 -63.792 -179.5729 -57.5163 -179.5675 64.6516 0.0082 -179.9644 -179.3035 0.7239 -59.7655 59.8293 -179.9521 62.0664 -178.3387 -58.1201 178.2718 -62.1334 58.0852 -179.546 0.1801 0.4236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 0 230.1579999999999 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30.2914 0.7969 -37.4337 -6288.6868 -2519.9016 -568.4765 -215.7746 90.0225 -134.9275 -181.1049 27.9598 -15.4983 -1348.9343 -1212.7443 -588.4828 -75.1309 47.0652 32.4840 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 0 230.1579999999999 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.399250 0.000000 3.716088 4.351019 0.000000 5.843468 3.700232 2.269116 0.000000 8.106476 2.344045 4.576788 2.783503 0.000000 2.383877 5.595526 1.482672 3.695052 6.049421 0.000000 2.884586 5.939786 2.505672 4.638934 6.717529 1.546119 0.000000 4.236503 6.271722 3.074744 4.719320 6.773998 2.584760 1.544016 0.000000 1.477978 6.000706 2.492703 4.545039 6.678781 1.554471 2.575981 3.961449 0.000000 5.211576 7.049083 4.485396 6.060940 7.803829 3.959455 2.569750 1.545088 5.143074 0.000000 6.588107 7.789420 5.482368 6.659504 8.285017 5.163271 3.954327 2.578612 6.495792 1.545244 0.000000 2.487068 6.188429 2.962466 4.413004 6.522729 2.588749 3.958260 5.171205 1.536263 6.499091 7.748665 0.000000 4.563690 3.027433 1.395708 2.303438 3.736361 2.573888 3.151824 3.725697 3.213369 4.868239 5.869493 3.675999 0.000000 7.706578 8.799781 6.880159 8.083857 9.489674 6.506754 5.151502 3.962681 7.723985 2.581759 1.545715 9.068854 7.129137 0.000000 4.708216 4.608131 1.396963 1.344555 4.094855 2.568471 3.667173 3.833759 3.552895 5.308842 6.019318 3.538891 2.244576 7.504689 0.000000 5.761040 2.424438 2.230413 1.410081 2.394404 3.677603 4.379401 4.650049 4.367357 5.813371 6.565418 4.465670 1.398002 7.860258 2.187775 0.000000 9.065322 9.750449 7.990404 8.917870 10.217870 7.738496 6.493376 5.153837 9.053255 3.959730 2.575263 10.323651 8.256964 1.543900 8.421411 8.814212 0.000000 7.073590 1.271474 3.684491 2.537485 1.382063 5.086935 5.639800 5.858411 5.647818 6.834240 7.493216 5.689660 2.587386 8.658394 3.613466 1.486783 9.540987 0.000000 2.556269 6.427008 2.088093 3.935956 6.550634 1.107754 2.173691 2.781659 2.154762 4.231740 5.252935 2.819828 3.417987 6.669413 2.626208 4.284578 7.791457 5.758869 0.000000 2.416021 6.938772 3.428914 5.629944 7.778890 2.147968 1.104721 2.188100 2.706169 2.831047 4.263917 4.168418 4.145957 5.304667 4.559627 5.414776 6.700132 6.684355 2.515741 0.000000 3.360030 5.345382 2.757507 4.796862 6.480079 2.180714 1.109433 2.183479 2.852373 2.790636 4.241846 4.262988 2.884744 5.259057 4.069663 4.206437 6.669402 5.271732 3.089587 1.776619 0.000000 4.303451 7.069677 3.448828 4.970794 7.285549 2.825266 2.179031 1.110351 4.222346 2.179143 2.803189 5.286062 4.392074 4.251878 3.928159 5.196586 5.268805 6.503969 2.566041 2.524683 3.097450 0.000000 4.888990 5.488067 2.729388 3.935024 5.828833 2.818953 2.186375 1.108688 4.298064 2.176752 2.807836 5.327016 3.190670 4.243854 3.275928 3.870825 5.268668 4.999721 3.089584 3.103452 2.556616 1.778753 0.000000 2.125705 5.514613 2.815970 4.813389 6.560134 2.184579 2.775671 4.257930 1.112879 5.247322 6.682853 2.180468 3.040444 7.793564 4.053908 4.302062 9.189546 5.392715 3.074695 2.965353 2.599150 4.765017 4.537575 0.000000 4.979767 7.901934 5.072369 6.866696 8.740956 4.244549 2.791397 2.182194 5.220934 1.110062 2.180737 6.648908 5.565608 2.817735 5.982218 6.635163 4.252516 7.720150 4.442179 2.598830 3.094342 2.539616 3.094214 5.350914 0.000000 5.500782 6.527253 4.612687 6.153010 7.565711 4.242373 2.803547 2.179208 5.288247 1.110084 2.178797 6.684913 4.677855 2.802970 5.570500 5.655346 4.245278 6.502346 4.762359 3.172972 2.565676 3.094411 2.525727 5.158709 1.776800 0.000000 7.020540 7.178232 5.289504 6.119384 7.529181 5.277455 4.244142 2.799966 6.701968 2.180494 1.110013 7.846529 5.544035 2.179255 5.668672 6.035287 2.803963 6.842898 5.410447 4.796279 4.449342 3.113854 2.571754 6.864221 3.096217 2.539190 0.000000 6.631464 8.458191 5.711969 6.856203 8.725006 5.294775 4.246789 2.816334 6.662154 2.181492 1.110303 7.831746 6.324981 2.179408 6.094465 6.977664 2.798156 8.022886 5.149527 4.445288 4.780399 2.583627 3.148048 7.020138 2.531990 3.095663 1.776183 0.000000 2.737673 6.901675 3.286958 4.554260 6.920902 2.841261 4.285013 5.304815 2.184975 6.710108 7.843572 1.105262 4.281383 9.227334 3.533008 4.925970 10.399283 6.240748 2.623749 4.432802 4.827156 5.188051 5.487732 3.102898 6.832746 7.063873 7.958003 7.771553 0.000000 3.450406 5.331043 2.670554 3.658117 5.550273 2.881107 4.296971 5.390670 2.194894 6.762237 7.943957 1.103895 3.120957 9.296722 3.061226 3.666166 10.504560 4.784538 3.245499 4.748800 4.462673 5.602280 5.320954 2.537644 7.076532 6.858362 7.890295 8.097256 1.794407 0.000000 2.770568 6.797236 3.991295 5.387813 7.281709 3.543231 4.758833 6.090327 2.186119 7.325822 8.650829 1.106580 4.526266 9.906411 4.609927 5.329137 11.217477 6.424343 3.810819 4.811144 4.952953 6.235922 6.318556 2.521628 7.377554 7.452815 8.807436 8.758300 1.791182 1.781283 0.000000 4.540961 3.001446 2.195462 3.363434 4.339191 2.905410 3.111378 3.883661 3.276999 4.772894 5.913729 3.985950 1.084989 7.015631 3.287579 2.254405 8.248248 3.020663 3.929496 4.013451 2.483028 4.727394 3.506572 2.753536 5.395815 4.372455 5.676731 6.507996 4.770921 3.552989 4.666589 0.000000 7.903802 8.375141 6.954357 8.139711 9.279768 6.676677 5.268687 4.245133 7.817072 2.810614 2.177869 9.196823 6.990302 1.109152 7.680402 7.731426 2.181324 8.385314 7.011999 5.494942 5.140202 4.781122 4.423777 7.730393 3.147162 2.574607 2.529408 3.092996 9.481294 9.358922 9.995644 6.741141 0.000000 7.553446 9.491410 7.277664 8.706565 10.272941 6.685874 5.264761 4.252684 7.776795 2.805669 2.178900 9.179112 7.620481 1.109245 7.998820 8.485178 2.182034 9.370730 6.809735 5.184049 5.421670 4.452963 4.780303 7.861710 2.585275 3.116708 3.093543 2.536500 9.321440 9.529481 9.946364 7.448904 1.774896 0.000000 4.783689 5.672791 2.182125 2.169271 4.939566 2.869033 4.025440 4.061694 3.862350 5.582796 6.183720 3.717683 3.282528 7.716839 1.087553 3.248388 8.552611 4.626830 2.477033 4.767410 4.661159 3.849373 3.643241 4.594251 6.168975 6.035472 5.901577 6.061041 3.378249 3.436116 4.797851 4.282259 8.039161 8.157002 0.000000 0.989760 7.904557 4.475225 6.512679 8.676393 3.265388 3.814844 5.210284 2.028234 6.129945 7.535178 2.610535 5.216118 8.602603 5.435832 6.390224 9.987306 7.637795 3.446529 3.306546 4.153013 5.288776 5.849471 2.449568 5.838724 6.359268 7.986369 7.588828 2.919754 3.643065 2.476806 5.125712 8.766890 8.398892 5.514555 0.000000 9.422197 9.304896 7.901527 8.564031 9.652645 7.856282 6.712716 5.308507 9.242242 4.283761 2.841590 10.438627 8.069401 2.197850 8.217408 8.467260 1.106383 9.077081 7.940027 7.087297 6.840319 5.480864 5.188965 9.360859 4.817683 4.473595 2.617347 3.158372 10.527650 10.505927 11.379292 8.118446 2.546917 3.108210 8.393940 10.369301 0.000000 9.129379 10.327348 8.189660 9.107785 10.616585 7.864759 6.710373 5.315091 9.208778 4.281200 2.842608 10.423606 8.624792 2.198321 8.517730 9.164996 1.106487 10.000085 7.761368 6.848494 7.056419 5.195634 5.498181 9.471139 4.469649 4.808848 3.168738 2.612052 10.383601 10.659659 11.336540 8.719224 3.108047 2.548668 8.507623 10.059135 1.785579 0.000000 9.876660 10.539581 8.958889 9.933371 11.128271 8.667472 7.347797 6.094534 9.919836 4.779718 3.538925 11.242923 9.160764 2.204301 9.455128 9.753128 1.105542 10.419196 8.766263 7.484471 7.442423 6.261652 6.255753 9.993039 4.943719 4.931689 3.819507 3.815731 11.358811 11.444942 12.099063 9.067057 2.529569 2.530162 9.619266 10.768169 1.786965 1.787148 0.000000 8.023275 3.238707 4.442307 2.326860 1.021891 5.919955 6.710564 6.680514 6.634510 7.820265 8.229596 6.373292 3.899684 9.522577 3.667943 2.503362 10.189954 2.077713 6.256066 7.760180 6.641800 7.044201 5.730224 6.686402 8.750476 7.726143 7.472474 8.545199 6.612424 5.421999 7.198029 4.698503 9.429948 10.300887 4.351820 8.620663 9.627537 10.486996 11.153714 0.000000 9.039599 2.602001 5.555265 3.798402 1.017582 7.017095 7.627875 7.670361 7.598302 8.615354 9.049814 7.428891 4.622442 10.180297 5.112433 3.341289 10.859874 2.081994 7.553496 8.692856 7.313880 8.224167 6.704618 7.404058 9.575415 8.303169 8.246102 9.540547 7.866872 6.427744 8.129807 5.099431 9.902096 11.002584 5.947750 9.582089 10.235330 11.309632 11.730550 1.779987 0.000000 0.3911754 0.1997786 0.1456445 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= 217 217 217 217 217 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 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= 11935 NPrTT= 59787 LenC2= 10237 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.38D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -822.357009744919 -821.825495348685 0.531514396233 -822.445857781251 -0.620362432565 -822.755614295118 -0.309756513867 -822.726173785603 0.029440509515 -822.805649411824 -0.079475626221 -822.812912907216 -0.007263495392 -822.813204016436 -0.000291109220 -822.813357249509 -0.000153233072 -822.813371682417 -0.000014432909 -822.813513006377 -0.000141323960 -822.813512755792 0.000000250585 -822.813513339546 -0.000000583754 -822.813513337133 0.000000002413 -822.813513401837 -0.000000064704 -822.813513402583 -0.000000000746 -822.813513402688 -0.000000000105 -822.813513402706 -0.000000000019 -822.813513403 18 8.199403958579e+02 -4.587151609938e+03 1.609836174317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35124937e-01 1.57374988e+00 6.08605207e-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 39 40 41 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031673825 0.008309532 0.007634154 -0.002642386 0.002850424 -0.036642756 -0.028055049 0.051875541 -0.010015821 0.015088733 -0.025591810 0.021798648 -0.004854099 0.006830244 0.011025446 -0.014403820 0.011476827 -0.003795527 0.003723629 -0.004851556 0.004368435 0.000130451 -0.000076751 -0.005750466 0.017281591 -0.009836366 0.006487235 -0.005973398 -0.000206880 0.001121313 0.001527002 -0.001584607 0.003378826 0.004861587 -0.005930344 0.002206031 0.001506941 -0.002717647 -0.027939277 0.004459656 0.004357005 -0.004307254 -0.005079171 0.009897888 0.036636948 0.007380846 -0.013773597 -0.002986067 -0.001778003 -0.001503111 0.001077047 0.027076563 -0.040254744 0.007504912 0.001107431 0.003873394 0.005102788 0.002307277 0.006736562 -0.000063522 0.001625320 -0.002197402 -0.007363849 -0.001940641 0.002241391 0.007876989 0.005208380 -0.006491593 0.002089434 0.003033247 -0.010806631 -0.008524853 -0.003865529 0.007557319 -0.002399874 0.002153276 -0.001811954 -0.007686967 0.003635647 -0.007565995 0.001759174 -0.000958352 0.001963093 0.008397832 -0.002489533 0.000618495 0.006001409 0.005353409 -0.005067887 0.000645945 0.004461836 0.003925529 -0.004919532 0.000979100 -0.002397293 -0.001983023 0.001264454 -0.000925010 -0.008481956 -0.003440705 0.007565671 -0.001912870 -0.001718759 0.002880813 0.002755733 0.004758138 0.013064822 -0.006417523 0.002549806 -0.006982065 0.001197086 -0.001936218 0.000808175 0.007461032 -0.006847225 -0.002228590 -0.001995996 -0.003450648 0.005448454 0.004764503 -0.000366956 0.000520654 -0.008103789 0.051875541 0.011138350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -822.832914379133 -822.833109616446 -0.000195237313 -822.833109383613 0.000000232832 -822.833110687701 -0.000001304088 -822.833172346358 -0.000061658657 -822.833172273522 0.000000072836 -822.833172505814 -0.000000232293 -822.833172572906 -0.000000067091 -822.833172582671 -0.000000009766 -822.833172583226 -0.000000000555 -822.833172583341 -0.000000000115 -822.833172583358 -0.000000000016 -822.833172583 12 8.187811026504e+02 -4.550750826890e+03 1.592448956382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776285 -18.717326 -14.071617 -14.003284 -14.000171 -9.994354 -9.973581 -9.963609 -9.962207 -9.941435 -9.930414 -9.904444 -9.902600 -9.894599 -9.889604 -9.887198 -9.886073 -9.878059 -0.952759 -0.943501 -0.926325 -0.833167 -0.809128 -0.738400 -0.720262 -0.695718 -0.694298 -0.663332 -0.622651 -0.597682 -0.569793 -0.562803 -0.529219 -0.524704 -0.520674 -0.511788 -0.491991 -0.472948 -0.445556 -0.432879 -0.424931 -0.419121 -0.408860 -0.401277 -0.399419 -0.387051 -0.379558 -0.376941 -0.364458 -0.361725 -0.348232 -0.344639 -0.339302 -0.332648 -0.326792 -0.322476 -0.310230 -0.299870 -0.295844 -0.284001 -0.281242 -0.273472 -0.270112 -0.248419 -0.237429 -0.235189 -0.217397 -0.211269 -0.190706 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|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 1.13235 0.85948 0.94364 0.92423 1.15151 0.96915 1.31567 0.43063 0.22122 0.50747 1.13252 0.85921 0.97240 0.85485 1.12551 1.22498 1.02634 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0.77676 0.42103 0.83942 0.86193 0.88330 0.19255 0.15247 0.11308 1.17434 0.81405 0.76145 0.40981 0.87041 0.89968 0.83027 0.17744 0.07579 -0.04799 1.17426 0.81436 0.72492 0.68451 0.89909 0.89802 0.90198 0.19747 0.19773 0.20379 1.17455 0.81406 0.79254 0.22278 0.78222 0.84471 0.86083 0.15877 0.15891 0.03832 0.51294 0.25963 0.50871 0.23379 0.51347 0.28914 0.51332 0.29464 0.51306 0.27245 0.51668 0.28221 0.51362 0.29346 0.51346 0.29191 0.51331 0.29378 0.51357 0.29875 0.50764 0.26570 0.50669 0.24360 0.50949 0.27688 0.50878 0.18868 0.51408 0.28875 0.51422 0.29127 0.51257 0.22084 0.48792 0.16326 0.51085 0.27761 0.51098 0.27989 0.51137 0.27264 0.48161 0.16987 0.49003 0.18442 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.455347 -0.279734 -0.135140 -0.133002 -0.619737 -0.054797 -0.425064 -0.369500 -0.072194 -0.373670 -0.355694 -0.714982 -0.283998 -0.357355 -0.229177 0.034756 -0.696134 0.152327 0.227429 0.257507 0.197383 0.192037 0.214490 0.201107 0.192925 0.194628 0.192908 0.187687 0.226654 0.249709 0.213624 0.302534 0.197173 0.194511 0.266583 0.348817 0.211544 0.209133 0.215997 0.348513 0.325549 0.00000 -3.19474330e-01 1.64754239e+00 7.61330676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8120 4.1876 1.9351 4.6840 -111.7551 -101.6823 -114.8763 8.5984 7.1479 -10.0971 -2.3172 7.7556 -5.4384 8.5984 7.1479 -10.0971 48.9950 19.5146 19.0234 76.5001 -3.7022 23.3556 -5.9228 30.1814 9.9152 -35.9423 -6573.0732 -2447.1065 -589.7574 -205.7638 88.4711 -74.8046 -198.0944 32.1721 -45.8295 -1385.0118 -1274.0117 -621.7077 -93.4230 64.1254 51.8120 0 -822.8331726 5.052E-9 1.1E-4 -1.7227779,5.7660738,-4.0432959,6.3926963,5.3142909,-7.5069762 C01 [X(C13H23N3O2)] -0.3194743 1.6475424 0.7613307 @ 0.000116035 -0.000292093 -0.000022201 -0.000167262 -0.000121004 -0.000338804 -0.000018293 0.000122644 -0.000112194 0.000081834 -0.000295052 -0.000055164 -0.000166145 0.000040721 0.000094743 -0.000244545 0.000053776 0.000002892 -0.000087561 -0.000145930 0.000112327 0.000121776 0.000031451 -0.000043744 -0.000226423 0.000441309 -0.000043647 -0.000094440 0.000019792 -0.000018617 -0.000023857 -0.000027108 0.000022220 0.000161507 -0.000037417 0.000145776 0.000040580 -0.000082063 -0.000217680 0.000089963 0.000030897 -0.000024873 -0.000054686 0.000190345 0.000212201 -0.000048144 -0.000040993 0.000283008 -0.000062006 -0.000015170 -0.000015443 0.000485227 0.000157452 0.000262371 0.000020777 -0.000003523 0.000023434 0.000038231 0.000080922 -0.000019662 0.000011020 -0.000005135 -0.000037219 -0.000017435 0.000008121 0.000043673 0.000019538 -0.000006256 0.000004643 0.000054247 -0.000114069 -0.000034527 0.000009585 0.000014667 -0.000020655 0.000032706 -0.000014699 -0.000033668 0.000000178 -0.000028079 0.000001309 0.000011819 0.000018880 0.000024921 -0.000013647 -0.000008346 0.000008633 -0.000017208 -0.000041755 -0.000031944 -0.000011233 0.000009532 -0.000034359 -0.000011974 -0.000027626 -0.000005168 -0.000004373 0.000012397 -0.000043655 -0.000019728 0.000038084 -0.000005204 0.000007556 -0.000018873 0.000022270 0.000031165 0.000102555 0.000008307 0.000030248 -0.000022937 0.000004796 -0.000011341 0.000024089 0.000022256 -0.000029085 -0.000017525 -0.000012329 -0.000019065 -0.000014965 -0.000039812 -0.000015540 -0.000017019 -0.000089214 230.1579999999999 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000131233 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1579999999999 0 1 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12551.inp" -scrdir="/scratch/" chk=000131233-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 000131233 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000491 0.000111 0.067495 0.020981 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.949084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.6876103949 226 524 226 69 69 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 0 230.1579999999999 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.399250 0.000000 3.716088 4.351019 0.000000 5.843468 3.700232 2.269115 0.000000 8.106475 2.344045 4.576788 2.783503 0.000000 2.383877 5.595526 1.482672 3.695052 6.049421 0.000000 2.884585 5.939787 2.505673 4.638935 6.717529 1.546118 0.000000 4.236504 6.271722 3.074744 4.719319 6.773998 2.584760 1.544016 0.000000 1.477978 6.000707 2.492703 4.545039 6.678781 1.554471 2.575980 3.961449 0.000000 5.211575 7.049083 4.485395 6.060940 7.803829 3.959454 2.569749 1.545087 5.143074 0.000000 6.588106 7.789420 5.482367 6.659504 8.285017 5.163270 3.954327 2.578611 6.495791 1.545243 0.000000 2.487067 6.188429 2.962466 4.413003 6.522729 2.588749 3.958260 5.171205 1.536263 6.499090 7.748664 0.000000 4.563689 3.027433 1.395708 2.303438 3.736362 2.573887 3.151824 3.725697 3.213368 4.868239 5.869492 3.675998 0.000000 7.706578 8.799781 6.880158 8.083856 9.489673 6.506753 5.151502 3.962680 7.723984 2.581759 1.545715 9.068854 7.129137 0.000000 4.708216 4.608132 1.396963 1.344555 4.094855 2.568471 3.667174 3.833759 3.552895 5.308842 6.019319 3.538890 2.244576 7.504689 0.000000 5.761040 2.424438 2.230413 1.410082 2.394403 3.677603 4.379401 4.650049 4.367357 5.813370 6.565418 4.465670 1.398003 7.860257 2.187775 0.000000 9.065322 9.750450 7.990404 8.917870 10.217870 7.738496 6.493376 5.153837 9.053255 3.959731 2.575263 10.323651 8.256964 1.543900 8.421412 8.814212 0.000000 7.073590 1.271474 3.684491 2.537485 1.382063 5.086936 5.639801 5.858411 5.647818 6.834240 7.493216 5.689660 2.587387 8.658394 3.613466 1.486784 9.540987 0.000000 2.556269 6.427009 2.088093 3.935956 6.550634 1.107754 2.173691 2.781659 2.154762 4.231739 5.252934 2.819828 3.417987 6.669413 2.626208 4.284579 7.791457 5.758870 0.000000 2.416021 6.938773 3.428914 5.629943 7.778890 2.147968 1.104720 2.188101 2.706168 2.831047 4.263916 4.168417 4.145957 5.304667 4.559626 5.414776 6.700132 6.684355 2.515740 0.000000 3.360030 5.345383 2.757508 4.796862 6.480080 2.180714 1.109433 2.183479 2.852373 2.790635 4.241846 4.262987 2.884744 5.259057 4.069663 4.206438 6.669403 5.271733 3.089587 1.776618 0.000000 4.303452 7.069678 3.448828 4.970794 7.285549 2.825266 2.179032 1.110350 4.222346 2.179143 2.803188 5.286062 4.392074 4.251877 3.928160 5.196586 5.268805 6.503969 2.566041 2.524683 3.097450 0.000000 4.888990 5.488068 2.729388 3.935024 5.828833 2.818953 2.186376 1.108688 4.298064 2.176752 2.807836 5.327015 3.190670 4.243854 3.275928 3.870825 5.268668 4.999721 3.089584 3.103452 2.556617 1.778753 0.000000 2.125704 5.514614 2.815970 4.813389 6.560135 2.184579 2.775671 4.257931 1.112879 5.247322 6.682853 2.180468 3.040444 7.793563 4.053908 4.302063 9.189546 5.392716 3.074695 2.965352 2.599150 4.765017 4.537575 0.000000 4.979767 7.901935 5.072369 6.866696 8.740956 4.244549 2.791397 2.182194 5.220934 1.110062 2.180737 6.648908 5.565608 2.817735 5.982218 6.635163 4.252517 7.720150 4.442179 2.598830 3.094341 2.539616 3.094215 5.350913 0.000000 5.500782 6.527253 4.612686 6.153010 7.565711 4.242372 2.803547 2.179208 5.288246 1.110083 2.178796 6.684912 4.677855 2.802970 5.570499 5.655345 4.245279 6.502346 4.762359 3.172972 2.565676 3.094410 2.525727 5.158709 1.776799 0.000000 7.020541 7.178232 5.289505 6.119384 7.529181 5.277455 4.244143 2.799966 6.701968 2.180495 1.110013 7.846529 5.544035 2.179254 5.668673 6.035287 2.803963 6.842898 5.410447 4.796280 4.449343 3.113854 2.571754 6.864221 3.096218 2.539190 0.000000 6.631465 8.458192 5.711969 6.856203 8.725006 5.294775 4.246790 2.816334 6.662154 2.181493 1.110303 7.831746 6.324981 2.179407 6.094466 6.977664 2.798156 8.022886 5.149527 4.445289 4.780399 2.583627 3.148049 7.020138 2.531991 3.095663 1.776183 0.000000 2.737673 6.901675 3.286958 4.554260 6.920902 2.841261 4.285012 5.304815 2.184975 6.710108 7.843571 1.105262 4.281383 9.227333 3.533008 4.925970 10.399282 6.240748 2.623749 4.432801 4.827155 5.188050 5.487731 3.102897 6.832745 7.063872 7.958003 7.771553 0.000000 3.450406 5.331043 2.670554 3.658118 5.550273 2.881107 4.296971 5.390670 2.194894 6.762236 7.943957 1.103895 3.120957 9.296722 3.061226 3.666167 10.504560 4.784539 3.245499 4.748799 4.462674 5.602280 5.320954 2.537644 7.076532 6.858361 7.890296 8.097257 1.794407 0.000000 2.770568 6.797236 3.991295 5.387813 7.281709 3.543232 4.758833 6.090328 2.186119 7.325822 8.650829 1.106580 4.526266 9.906411 4.609927 5.329137 11.217477 6.424343 3.810820 4.811143 4.952953 6.235922 6.318557 2.521628 7.377553 7.452815 8.807436 8.758301 1.791182 1.781283 0.000000 4.540961 3.001446 2.195461 3.363434 4.339190 2.905410 3.111379 3.883662 3.276999 4.772895 5.913729 3.985949 1.084988 7.015631 3.287579 2.254405 8.248249 3.020662 3.929497 4.013451 2.483029 4.727394 3.506573 2.753537 5.395815 4.372455 5.676732 6.507996 4.770920 3.552990 4.666589 0.000000 7.903803 8.375142 6.954357 8.139711 9.279768 6.676677 5.268687 4.245133 7.817072 2.810614 2.177869 9.196823 6.990302 1.109152 7.680403 7.731426 2.181324 8.385314 7.011999 5.494943 5.140203 4.781122 4.423777 7.730393 3.147162 2.574608 2.529408 3.092996 9.481294 9.358923 9.995644 6.741142 0.000000 7.553447 9.491411 7.277664 8.706565 10.272941 6.685874 5.264761 4.252684 7.776795 2.805669 2.178900 9.179112 7.620481 1.109245 7.998821 8.485178 2.182034 9.370730 6.809735 5.184050 5.421670 4.452963 4.780304 7.861710 2.585276 3.116708 3.093543 2.536499 9.321440 9.529481 9.946364 7.448905 1.774896 0.000000 4.783689 5.672792 2.182125 2.169271 4.939565 2.869034 4.025440 4.061693 3.862350 5.582796 6.183719 3.717683 3.282528 7.716838 1.087553 3.248388 8.552611 4.626831 2.477034 4.767409 4.661160 3.849373 3.643240 4.594251 6.168975 6.035471 5.901577 6.061041 3.378249 3.436116 4.797852 4.282259 8.039161 8.157002 0.000000 0.989760 7.904558 4.475226 6.512679 8.676393 3.265389 3.814844 5.210285 2.028234 6.129945 7.535178 2.610535 5.216117 8.602604 5.435832 6.390225 9.987307 7.637795 3.446530 3.306546 4.153013 5.288776 5.849471 2.449567 5.838724 6.359268 7.986370 7.588829 2.919754 3.643065 2.476807 5.125713 8.766891 8.398892 5.514555 0.000000 9.422197 9.304897 7.901527 8.564030 9.652645 7.856282 6.712717 5.308507 9.242242 4.283761 2.841591 10.438627 8.069401 2.197850 8.217409 8.467260 1.106382 9.077081 7.940027 7.087297 6.840319 5.480864 5.188966 9.360859 4.817684 4.473595 2.617346 3.158371 10.527650 10.505928 11.379292 8.118446 2.546917 3.108210 8.393939 10.369302 0.000000 9.129379 10.327348 8.189660 9.107785 10.616585 7.864759 6.710373 5.315091 9.208778 4.281200 2.842609 10.423606 8.624792 2.198321 8.517731 9.164996 1.106487 10.000086 7.761368 6.848495 7.056419 5.195634 5.498181 9.471139 4.469650 4.808848 3.168738 2.612052 10.383601 10.659660 11.336540 8.719224 3.108047 2.548668 8.507622 10.059135 1.785578 0.000000 9.876660 10.539581 8.958888 9.933371 11.128270 8.667471 7.347797 6.094534 9.919836 4.779718 3.538926 11.242923 9.160764 2.204301 9.455128 9.753127 1.105542 10.419196 8.766263 7.484471 7.442423 6.261651 6.255753 9.993039 4.943719 4.931689 3.819507 3.815730 11.358811 11.444942 12.099063 9.067057 2.529568 2.530162 9.619265 10.768169 1.786965 1.787148 0.000000 8.023274 3.238706 4.442307 2.326860 1.021890 5.919955 6.710564 6.680513 6.634510 7.820265 8.229595 6.373292 3.899684 9.522576 3.667943 2.503362 10.189954 2.077713 6.256066 7.760180 6.641801 7.044202 5.730223 6.686403 8.750476 7.726142 7.472474 8.545200 6.612424 5.421999 7.198029 4.698503 9.429948 10.300887 4.351820 8.620663 9.627537 10.486996 11.153713 0.000000 9.039599 2.602001 5.555265 3.798403 1.017583 7.017095 7.627876 7.670361 7.598302 8.615354 9.049814 7.428891 4.622442 10.180297 5.112433 3.341289 10.859874 2.081994 7.553496 8.692856 7.313881 8.224168 6.704618 7.404059 9.575415 8.303168 8.246102 9.540548 7.866872 6.427744 8.129807 5.099430 9.902097 11.002584 5.947750 9.582089 10.235331 11.309632 11.730550 1.779987 0.000000 C13H23N3O2 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 0 230.1579999999999 AuxInfo=1/0/N:17,12,14,11,10,8,7,13,15,9,16,6,18,5,4,3,1,2/CRV:8.3,9.3,11.3,13.3,15.2,18.1/rA:41OO1NN2NCCCCCCCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s7;s1s6;s8;s10;s9;s3;s11;s3s4;s4s13;s14;s2s5s16;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s15;s1;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3911754 0.1997786 0.1456445 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= 11935 NPrTT= 59787 LenC2= 10237 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.38D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 217 217 217 217 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -822.398882808971 -821.823508444783 0.575374364188 -822.429086573127 -0.605578128344 -822.816642398210 -0.387555825083 -822.815575593028 0.001066805183 -822.831588209856 -0.016012616828 -822.833076913682 -0.001488703826 -822.833127052430 -0.000050138748 -822.833131098200 -0.000004045771 -822.833183328417 -0.000052230217 -822.833171145884 0.000012182533 -822.833184096171 -0.000012950287 -822.833184772184 -0.000000676013 -822.833184797068 -0.000000024883 -822.833184809653 -0.000000012585 -822.833184810310 -0.000000000658 -822.833184810400 -0.000000000090 -822.833184810376 0.000000000024 -822.833184810 18 8.187810325187e+02 -4.550750664677e+03 1.592448836953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860147. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 2.22D+02 5.28D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 7.93D+01 1.44D+00. 123 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 3.32D-01 4.44D-02. 123 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 8.36D-05 7.74D-04. 62 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 6.64D-09 8.75D-06. 5 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 5.47D-13 5.06D-08. 1 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.98D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 560 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.043 -18.667 180.124 2.899 -0.187 148.352 231.425 -56.269 285.616 10.569 1.995 304.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2765.200S 2017-07-16T17:34:55.000+02:00 -18.77629 -18.71733 -14.07162 -14.00328 -14.00017 -9.99436 -9.97358 -9.96361 -9.96221 -9.94144 -9.93042 -9.90444 -9.90260 -9.89460 -9.88960 -9.88720 -9.88607 -9.87806 -0.95276 -0.94350 -0.92633 -0.83317 -0.80913 -0.73840 -0.72026 -0.69572 -0.69430 -0.66333 -0.62265 -0.59768 -0.56979 -0.56280 -0.52922 -0.52470 -0.52068 -0.51179 -0.49199 -0.47295 -0.44556 -0.43288 -0.42493 -0.41912 -0.40886 -0.40128 -0.39942 -0.38705 -0.37956 -0.37694 -0.36446 -0.36172 -0.34823 -0.34464 -0.33930 -0.33265 -0.32679 -0.32248 -0.31023 -0.29987 -0.29585 -0.28400 -0.28124 -0.27347 -0.27011 -0.24842 -0.23743 -0.23519 -0.21740 -0.21127 -0.19071 -0.04835 -0.02631 0.02537 0.06766 0.07220 0.07526 0.07921 0.08391 0.08752 0.09176 0.09906 0.10250 0.10981 0.11568 0.12432 0.12957 0.13219 0.14040 0.14224 0.14772 0.15466 0.15726 0.15823 0.16834 0.17088 0.17513 0.17656 0.18083 0.18159 0.19098 0.19454 0.20335 0.20577 0.22000 0.22317 0.23189 0.23493 0.24082 0.24345 0.24787 0.25434 0.26003 0.27004 0.27142 0.28065 0.28837 0.29856 0.30252 0.30830 0.31067 0.31507 0.31890 0.32989 0.33964 0.34518 0.35497 0.36068 0.36360 0.37492 0.38335 0.39063 0.40707 0.41683 0.42136 0.42879 0.43366 0.43999 0.44794 0.44958 0.46496 0.47839 0.48915 0.49292 0.50428 0.50579 0.51061 0.52169 0.53614 0.53718 0.54482 0.55010 0.56383 0.57225 0.62149 0.64189 0.64372 0.66907 0.68525 0.69953 0.73456 0.76893 0.78439 0.78858 0.79814 0.81079 0.82731 0.84091 0.86224 0.87911 0.88897 0.89615 0.91201 0.92465 0.93472 0.96252 0.97006 0.98203 0.98507 0.99423 1.00991 1.01939 1.02808 1.05002 1.05837 1.07279 1.07576 1.08693 1.09191 1.10076 1.13576 1.15124 1.16016 1.16654 1.17572 1.19307 1.20120 1.22324 1.24062 1.25727 1.28412 1.31169 1.32950 1.39281 1.41994 1.45531 1.47748 1.54422 1.67786 1.69668 22.35208 22.45656 22.47014 22.52976 22.56624 22.57605 22.60198 22.61838 22.63577 22.66271 22.67778 22.68398 22.70149 31.44747 31.47174 31.54087 41.48971 41.57088 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 N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.455346 -0.279720 -0.135123 -0.132994 -0.619737 -0.054804 -0.425069 -0.369513 -0.072230 -0.373665 -0.355712 -0.714986 -0.283949 -0.357349 -0.229202 0.034726 -0.696137 0.152311 0.227437 0.257506 0.197386 0.192045 0.214502 0.201118 0.192926 0.194628 0.192913 0.187691 0.226656 0.249712 0.213627 0.302522 0.197172 0.194512 0.266588 0.348820 0.211544 0.209134 0.215996 0.348514 0.325551 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 O O N N N C C C C C C C C C C C C C -0.106525 -0.279720 -0.135123 -0.132994 0.054327 0.172633 0.029823 0.037035 0.128888 0.013889 0.024892 -0.024992 0.018573 0.034335 0.037386 0.034726 -0.059463 0.152311 0.00000 -2.89784431e-01 1.66424260e+00 7.36511723e-01 1.71043467e+02 -1.86666467e+01 1.80123580e+02 2.89929156e+00 -1.87045350e-01 1.48351733e+02 -13.6037 -8.6926 -4.3005 -0.0005 -0.0002 0.0007 15.8702 24.4815 30.3848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4969 23.9750 30.3826 45.5078 56.8837 61.4910 79.4372 102.7031 106.1587 120.3802 136.2953 152.8427 170.8435 216.8478 219.3831 231.4275 236.2397 268.6743 276.5895 314.9638 332.7275 392.4191 409.7312 417.0249 435.4934 479.4376 511.7392 535.1327 547.4799 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