Gaussian 09 GINC-KIMIK2035 CBGUSER 000271810 EM64L-G09RevD.01 15-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 286.2194999999998 0 1 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23268.inp" -scrdir="/scratch/" chk=000271810.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 12 12 12 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 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 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 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 20 21 21 22 22 23 10 18 6 7 24 5 7 8 6 9 11 15 10 14 12 25 13 17 26 17 20 16 19 18 27 28 29 30 18 21 31 22 32 33 34 35 23 36 23 37 38 1.2125 1.2133 1.4153 1.4045 1.0019 1.4504 1.4008 1.4479 1.4326 1.4043 1.4043 1.4751 1.5152 1.3452 1.3913 1.0873 1.4985 1.3848 1.0854 1.4236 1.4954 1.4067 1.3982 1.481 1.096 1.1122 1.1018 1.0963 1.5005 1.3966 1.0886 1.4017 1.0938 1.0992 1.0992 1.0979 1.4019 1.0942 1.3955 1.0901 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 4 6 3 3 5 3 3 4 4 4 10 5 5 12 1 1 8 6 6 17 9 9 17 10 10 16 8 8 18 7 7 7 28 28 29 13 13 18 11 11 12 2 2 14 13 13 22 12 12 12 33 33 34 16 16 23 19 19 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 7 8 8 6 9 9 5 11 11 4 15 15 10 14 14 12 25 25 8 13 13 17 26 26 17 20 20 16 19 19 18 27 27 28 29 30 29 30 30 18 21 21 12 31 31 14 16 16 22 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 108.7689 125.1404 126.0877 107.3672 123.9563 128.6713 107.1971 133.5725 119.2245 107.4664 130.4859 122.0476 109.1972 120.7301 130.0513 118.2067 121.8739 119.8951 118.8801 119.7816 121.3381 123.0281 120.7396 116.2305 117.3535 121.0924 121.5541 120.9065 120.5867 118.5068 120.9433 119.2213 119.8268 124.0905 121.347 114.5625 110.0822 111.2862 114.2634 106.2274 107.1099 107.4722 120.2053 120.061 119.7335 121.5868 119.7075 118.7056 122.1187 121.786 116.0861 119.9784 119.4564 120.5648 111.2483 111.2669 112.7157 107.3759 106.989 106.9538 119.9204 119.3891 120.6903 120.1193 119.7068 120.1737 120.0913 119.7208 120.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 9 9 4 4 6 6 3 3 5 5 3 3 3 4 4 4 4 4 14 14 4 4 10 10 5 5 25 25 1 1 8 8 6 6 26 26 9 9 20 20 9 9 9 17 17 17 10 10 19 19 10 10 16 16 8 8 27 27 13 13 21 21 13 13 18 18 13 13 32 32 16 16 36 36 19 19 37 37 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 5 11 5 11 4 15 4 15 6 9 6 9 3 15 3 15 10 14 10 14 3 11 3 11 12 25 12 25 17 26 17 26 28 29 30 28 29 30 1 13 1 13 18 27 18 27 17 20 17 20 16 19 16 19 12 31 12 31 11 31 11 31 33 34 35 33 34 35 18 21 18 21 22 32 22 32 2 16 2 16 2 14 2 14 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 -0.5344 179.5793 -179.9424 0.1713 0.291 178.7688 179.692 -1.8303 -0.3938 -179.4736 -179.6213 1.2988 0.0678 -178.2228 179.2471 0.9566 -129.1826 49.0204 51.7617 -130.0353 0.5674 -179.5346 179.8035 -0.2985 179.3516 -0.4483 0.3588 -179.4411 179.9033 -0.1525 0.0312 179.9754 121.8812 -120.6178 1.3243 -59.997 57.504 179.4461 -17.0262 163.4583 164.734 -14.7815 -175.6833 4.2743 2.49 -177.5523 -0.1686 179.8549 179.6281 -0.3485 -165.3372 13.5979 14.1902 -166.8747 0.1689 -179.9266 -179.7751 0.1294 -0.1036 179.991 179.8734 -0.032 119.7717 -120.5465 -0.4035 -60.2054 59.4764 179.6194 -1.4788 178.683 179.5924 -0.2457 -179.1914 0.5957 -0.2441 179.5429 -170.5967 10.4899 9.443 -169.4703 170.2723 -10.8104 -9.8891 169.0282 0.5196 -179.3382 -179.3192 0.8229 0.4603 -179.7124 -179.3244 0.5029 -0.3043 179.7858 179.5516 -0.3582 -0.1861 179.7234 179.9874 -0.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12301 LenP2D= 39365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.60D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00489 0.00813 0.00911 0.01299 0.01458 0.01521 0.01538 0.01558 0.01708 0.01720 0.01751 0.01767 0.01779 0.01828 0.01956 0.02010 0.02038 0.02074 0.02089 0.02093 0.02104 0.02111 0.02113 0.02119 0.02142 0.02169 0.02388 0.03299 0.04214 0.04549 0.07163 0.07212 0.07362 0.07604 0.15101 0.15652 0.15936 0.15986 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16018 0.16055 0.16076 0.16098 0.21998 0.22410 0.22452 0.22693 0.23537 0.23836 0.23965 0.24367 0.24455 0.24631 0.24935 0.24982 0.25002 0.25012 0.25141 0.25662 0.28816 0.31103 0.31842 0.32413 0.33069 0.33324 0.33507 0.33769 0.33822 0.33957 0.34064 0.34174 0.34337 0.34384 0.34785 0.34807 0.34989 0.35154 0.35213 0.35324 0.35536 0.36382 0.38043 0.39982 0.40353 0.41351 0.41652 0.42033 0.42783 0.43452 0.44459 0.44716 0.45609 0.45715 0.46363 0.46689 0.47381 0.48934 0.53651 0.59803 0.72790 0.98693 RFO step: Lambda=-1.07279584D-07. 1 2 0.00091283 0.00000087 0.00000093 0.00000043 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 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 2.40454 2.41895 2.65324 2.63389 1.92499 2.77245 2.67948 2.76208 2.70786 2.68277 2.66193 2.83937 2.85498 2.62389 2.67066 2.06959 2.82989 2.66228 2.07045 2.70185 2.87251 2.68988 2.67819 2.77069 2.06925 2.08552 2.08134 2.09048 2.82798 2.67287 2.07250 2.66433 2.06851 2.09086 2.09120 2.08505 2.66565 2.06876 2.67959 2.06973 2.06997 1.93324 2.18642 2.16321 1.86452 2.19039 2.22781 1.87181 2.34219 2.06787 1.86643 2.27621 2.14043 1.88865 2.08248 2.31029 2.09522 2.11851 2.06752 2.09575 2.10549 2.08187 2.11546 2.10243 2.06469 2.04890 2.12463 2.10963 2.08660 2.10855 2.08803 2.11340 2.08165 2.08800 2.17286 2.09996 2.00899 1.93855 1.93976 1.93569 1.86102 1.90191 1.88443 2.09195 2.09415 2.09708 2.12659 2.08176 2.07480 2.11135 2.11851 2.05305 2.09732 2.06581 2.12003 1.94382 1.94379 1.94633 1.86865 1.87966 1.87794 2.09576 2.06175 2.12568 2.09581 2.09396 2.09342 2.09533 2.09478 2.09308 -0.01457 3.11144 3.10116 -0.05601 0.00894 3.09441 -3.10720 -0.02173 -0.00903 -3.09256 -3.11983 0.07982 0.00028 -3.07506 3.11022 0.03488 -2.45886 0.61485 0.71995 -2.48952 0.01423 -3.11328 3.10848 -0.01903 3.09546 -0.03336 0.01696 -3.11186 -3.11963 0.01467 0.00427 3.13856 1.65161 -2.56266 -0.46618 -1.56217 0.50675 2.60322 0.05534 -3.12340 -3.02034 0.08410 -3.12267 0.07807 -0.04791 -3.13035 -0.00096 3.13837 3.12804 -0.01582 3.03416 -0.08928 -0.07057 3.08918 0.01266 -3.13807 -3.12170 0.01075 -0.01448 3.13622 3.12935 -0.00313 2.12335 -2.07518 0.02298 -1.02051 1.06415 -3.12088 0.01828 -3.12328 -3.14153 0.00010 3.12697 -0.00785 0.00326 -3.13155 -3.12203 -0.00505 -0.03682 3.08016 3.13761 0.02073 -0.00402 -3.12089 -0.00353 3.13802 3.13810 -0.00354 -0.00319 -3.14151 3.13141 -0.00691 0.00361 -3.14012 -3.13793 0.00152 -0.00025 -3.13971 3.13807 -0.00139 -0.00007 -0.00005 -0.00001 -0.00004 0.00002 0.00005 0.00006 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00007 0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 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0.00010 0.00005 -0.00015 0.00000 0.00007 -0.00007 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00034 -0.00022 -0.00057 0.00053 0.00005 0.00075 0.00027 0.00082 0.00058 0.00008 -0.00016 -0.00082 -0.00026 -0.00007 0.00050 0.00091 0.00074 0.00002 -0.00014 -0.00051 -0.00020 -0.00030 0.00001 0.00025 0.00012 -0.00002 -0.00015 0.00041 0.00030 0.00002 -0.00009 0.00044 0.00063 0.00049 -0.00017 0.00001 -0.00012 -0.00028 -0.00034 -0.00011 -0.00018 0.00066 0.00035 0.00050 0.00018 0.00000 -0.00009 0.00013 0.00004 -0.00030 -0.00018 -0.00024 -0.00012 -0.00004 -0.00007 0.00007 0.00004 0.00003 0.00006 0.00012 0.00015 0.00064 0.00062 0.00062 0.00055 0.00053 0.00052 0.00033 0.00022 0.00022 0.00010 -0.00012 -0.00010 -0.00001 0.00001 -0.00036 -0.00041 -0.00005 -0.00011 -0.00008 -0.00003 0.00003 0.00009 -0.00008 -0.00009 -0.00019 -0.00020 -0.00010 -0.00010 -0.00012 -0.00012 -0.00004 -0.00001 -0.00002 0.00000 0.00013 0.00010 0.00013 0.00010 -0.00011 -0.00011 -0.00003 -0.00011 0.00004 0.00014 0.00006 0.00005 -0.00003 0.00005 0.00002 0.00000 0.00017 0.00003 0.00003 0.00001 0.00006 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00011 0.00001 -0.00004 0.00005 0.00003 0.00014 -0.00001 0.00001 0.00005 0.00002 0.00002 0.00003 0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00006 0.00004 -0.00007 -0.00013 0.00022 -0.00001 0.00009 -0.00007 0.00003 -0.00012 0.00009 0.00005 -0.00007 0.00000 0.00008 -0.00005 -0.00003 0.00001 0.00007 -0.00008 0.00011 -0.00006 -0.00006 -0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00013 -0.00006 -0.00007 -0.00009 0.00020 -0.00004 0.00013 0.00002 -0.00021 0.00008 -0.00002 -0.00007 -0.00002 0.00003 -0.00001 0.00010 0.00006 -0.00016 0.00000 0.00008 -0.00008 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00025 -0.00019 -0.00002 -0.00045 0.00027 -0.00007 0.00053 0.00019 0.00080 0.00056 0.00039 0.00015 -0.00066 -0.00026 -0.00024 0.00016 0.00080 0.00074 0.00030 0.00025 -0.00064 -0.00025 -0.00044 -0.00004 0.00028 0.00018 0.00002 -0.00009 0.00054 0.00038 0.00005 -0.00012 0.00286 0.00309 0.00293 0.00243 0.00266 0.00249 0.00013 -0.00003 0.00018 0.00002 0.00029 0.00016 0.00024 0.00011 0.00000 -0.00006 0.00011 0.00004 -0.00042 -0.00035 -0.00027 -0.00019 -0.00003 -0.00012 0.00014 0.00004 0.00000 0.00010 0.00006 0.00016 0.00043 0.00041 0.00041 0.00037 0.00034 0.00035 0.00025 0.00017 0.00017 0.00009 -0.00009 -0.00007 -0.00001 0.00001 -0.00008 -0.00027 0.00004 -0.00014 -0.00017 0.00001 -0.00010 0.00009 -0.00007 -0.00009 -0.00014 -0.00017 -0.00009 -0.00010 -0.00011 -0.00012 -0.00004 -0.00002 -0.00001 0.00001 0.00012 0.00010 0.00013 0.00011 2.40443 2.41884 2.65322 2.63378 1.92504 2.77258 2.67954 2.76213 2.70784 2.68283 2.66194 2.83937 2.85515 2.62392 2.67069 2.06960 2.82995 2.66229 2.07047 2.70188 2.87251 2.68987 2.67817 2.77080 2.06926 2.08548 2.08139 2.09050 2.82812 2.67286 2.07251 2.66438 2.06853 2.09089 2.09123 2.08507 2.66571 2.06877 2.67959 2.06974 2.06998 1.93326 2.18636 2.16325 1.86445 2.19026 2.22802 1.87180 2.34228 2.06780 1.86646 2.27609 2.14052 1.88869 2.08241 2.31029 2.09530 2.11845 2.06749 2.09576 2.10556 2.08180 2.11557 2.10237 2.06463 2.04887 2.12460 2.10969 2.08662 2.10855 2.08801 2.11343 2.08158 2.08802 2.17299 2.09991 2.00892 1.93845 1.93996 1.93565 1.86115 1.90193 1.88422 2.09204 2.09413 2.09702 2.12657 2.08178 2.07479 2.11145 2.11857 2.05289 2.09732 2.06589 2.11995 1.94383 1.94381 1.94634 1.86861 1.87967 1.87793 2.09577 2.06176 2.12566 2.09579 2.09396 2.09343 2.09532 2.09478 2.09308 -0.01432 3.11126 3.10114 -0.05646 0.00921 3.09434 -3.10667 -0.02154 -0.00823 -3.09200 -3.11944 0.07997 -0.00038 -3.07532 3.10997 0.03504 -2.45807 0.61559 0.72025 -2.48927 0.01359 -3.11353 3.10804 -0.01908 3.09574 -0.03318 0.01697 -3.11195 -3.11908 0.01505 0.00432 3.13845 1.65447 -2.55957 -0.46325 -1.55974 0.50940 2.60572 0.05547 -3.12344 -3.02016 0.08412 -3.12237 0.07824 -0.04766 -3.13024 -0.00095 3.13831 3.12814 -0.01578 3.03374 -0.08962 -0.07084 3.08899 0.01264 -3.13819 -3.12156 0.01080 -0.01448 3.13632 3.12942 -0.00297 2.12378 -2.07477 0.02339 -1.02015 1.06449 -3.12053 0.01853 -3.12311 -3.14136 0.00019 3.12688 -0.00791 0.00325 -3.13154 -3.12211 -0.00531 -0.03677 3.08002 3.13743 0.02074 -0.00412 -3.12081 -0.00359 3.13793 3.13796 -0.00371 -0.00328 3.14158 3.13129 -0.00704 0.00357 -3.14014 -3.13795 0.00153 -0.00013 -3.13961 3.13819 -0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.005176 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.600934e-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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 20 21 21 22 22 23 10 18 6 7 24 5 7 8 6 9 11 15 10 14 12 25 13 17 26 17 20 16 19 18 27 28 29 30 18 21 31 22 32 33 34 35 23 36 23 37 38 1.2724 1.2801 1.404 1.3938 1.0187 1.4671 1.4179 1.4616 1.4329 1.4197 1.4086 1.5025 1.5108 1.3885 1.4133 1.0952 1.4975 1.4088 1.0956 1.4298 1.5201 1.4234 1.4172 1.4662 1.095 1.1036 1.1014 1.1062 1.4965 1.4144 1.0967 1.4099 1.0946 1.1064 1.1066 1.1034 1.4106 1.0947 1.418 1.0953 1.0954 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 4 6 3 3 5 3 3 4 4 4 10 5 5 12 1 1 8 6 6 17 9 9 17 10 10 16 8 8 18 7 7 7 28 28 29 13 13 18 11 11 12 2 2 14 13 13 22 12 12 12 33 33 34 16 16 23 19 19 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 7 24 24 7 8 8 6 9 9 5 11 11 4 15 15 10 14 14 12 25 25 8 13 13 17 26 26 17 20 20 16 19 19 18 27 27 28 29 30 29 30 30 18 21 21 12 31 31 14 16 16 22 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 110.7668 125.2727 123.9429 106.8291 125.5002 127.644 107.247 134.1975 118.4803 106.9387 130.4174 122.6379 108.2114 119.3174 132.3699 120.0472 121.3814 118.4604 120.0776 120.6358 119.2826 121.2071 120.4601 118.2983 117.3934 121.7322 120.873 119.5535 120.8108 119.6356 121.0888 119.2697 119.6333 124.4958 120.319 115.1064 111.0705 111.1402 110.9068 106.6287 108.9717 107.9699 119.8601 119.9859 120.1539 121.8447 119.2758 118.8775 120.9716 121.3819 117.631 120.1675 118.3625 121.4688 111.3727 111.3711 111.5163 107.0656 107.6968 107.5982 120.0783 118.1295 121.7923 120.0808 119.9749 119.944 120.0535 120.022 119.9244 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 7 7 24 24 6 6 24 24 7 7 8 8 5 5 8 8 5 5 7 7 4 4 9 9 4 4 6 6 3 3 5 5 3 3 3 4 4 4 4 4 14 14 4 4 10 10 5 5 25 25 1 1 8 8 6 6 26 26 9 9 20 20 9 9 9 17 17 17 10 10 19 19 10 10 16 16 8 8 27 27 13 13 21 21 13 13 18 18 13 13 32 32 16 16 36 36 19 19 37 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 15 15 15 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 20 20 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 5 11 5 11 4 15 4 15 6 9 6 9 3 15 3 15 10 14 10 14 3 11 3 11 12 25 12 25 17 26 17 26 28 29 30 28 29 30 1 13 1 13 18 27 18 27 17 20 17 20 16 19 16 19 12 31 12 31 11 31 11 31 33 34 35 33 34 35 18 21 18 21 22 32 22 32 2 16 2 16 2 14 2 14 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 -0.8348 178.2725 177.6833 -3.2094 0.5124 177.2966 -178.0292 -1.245 -0.5174 -177.1908 -178.7533 4.5733 0.016 -176.188 178.2022 1.9982 -140.8826 35.2283 41.2501 -142.6391 0.8153 -178.3776 178.1025 -1.0905 177.3568 -1.9115 0.9716 -178.2967 -178.7414 0.8405 0.2445 179.8265 94.6304 -146.8294 -26.7102 -89.5057 29.0346 149.1537 3.1707 -178.9578 -173.0528 4.8187 -178.9157 4.4732 -2.7448 -179.356 -0.0548 179.8154 179.2233 -0.9065 173.8446 -5.1152 -4.0434 176.9968 0.7255 -179.7982 -178.8603 0.6161 -0.8294 179.6922 179.2988 -0.1795 121.6588 -118.8989 1.3166 -58.4711 60.9712 -178.8133 1.0475 -178.9506 -179.9964 0.0055 179.1619 -0.4495 0.1867 -179.4247 -178.879 -0.2892 -2.1094 176.4804 179.7716 1.1879 -0.2304 -178.8141 -0.2021 179.7953 179.7998 -0.2028 -0.1828 180.0047 179.4164 -0.3962 0.207 -179.9154 -179.7903 0.0873 -0.0146 -179.8922 179.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.317131 0.000000 4.317698 6.975275 0.000000 2.891930 4.802605 2.286589 0.000000 4.154555 5.354906 2.296258 1.450402 0.000000 4.856355 6.689522 1.415328 2.320526 1.432642 0.000000 3.071089 5.956573 1.404464 1.400775 2.297548 2.292338 0.000000 2.401846 3.584737 3.700504 1.447911 2.558539 3.714793 2.567735 0.000000 5.072798 5.206168 3.619582 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6.350825 7.351233 5.592999 3.876999 6.949273 2.515236 8.679750 8.332269 1.417238 4.303064 5.342275 2.455529 9.092040 3.825189 0.000000 7.611534 6.629522 5.712680 5.203485 3.853655 4.331298 6.152008 5.778359 2.551189 7.062101 3.859279 1.520069 7.920133 5.484326 7.650076 7.686659 2.550326 6.497906 9.211721 0.000000 4.861635 2.876532 8.036652 5.827935 6.782865 8.073577 6.790411 4.366348 6.924275 3.836404 9.275798 8.276798 2.457475 3.833334 6.947253 1.414422 9.341515 2.523222 2.831091 8.804167 0.000000 4.249083 5.112414 8.284055 6.348635 7.558181 8.641733 6.940325 5.032847 8.021634 3.813704 9.951860 9.407429 2.450442 5.170082 6.687695 2.829626 10.272847 4.326127 1.409901 10.158309 2.450284 0.000000 5.084631 4.286096 8.770231 6.660089 7.744326 8.959212 7.456546 5.230092 8.011240 4.330132 10.218055 9.383321 2.832829 4.981905 7.389762 2.447507 10.384795 3.818151 2.450014 9.976111 1.410602 1.417977 0.000000 4.942298 8.026187 1.018663 3.254361 3.264319 2.158895 2.136794 4.635360 4.541615 5.306454 2.916010 4.950561 6.777116 5.668793 2.738165 7.519924 4.279217 7.059295 7.647884 6.464298 8.918079 9.021298 9.588001 0.000000 5.159545 4.234549 4.469861 3.002701 2.190761 3.453730 4.293859 3.148039 1.095179 4.423293 3.965332 2.170431 5.191189 2.787445 5.669351 4.969256 3.446691 3.847384 6.516542 2.749968 6.157765 7.457901 7.304052 5.448999 0.000000 6.902819 8.721168 2.898471 4.523858 3.489731 2.192740 4.220702 5.940593 3.965960 6.998432 1.095637 3.474352 8.407111 6.565667 5.381370 8.845695 2.183871 8.021841 9.489074 4.733688 10.246098 10.801360 11.142782 2.873324 5.060818 0.000000 4.571029 2.591980 4.684200 2.720600 2.882079 4.195717 4.004298 2.159168 2.796801 3.500082 5.140342 4.048812 3.978443 1.094998 5.010959 3.500721 5.051149 2.170513 5.395431 4.756504 4.685967 6.224309 5.929958 5.655677 2.276054 6.157968 0.000000 2.529435 7.255794 3.066759 3.207728 4.343918 4.257443 2.160524 3.726651 5.692234 3.394589 5.526657 6.698308 4.689186 5.073510 1.103611 5.843489 6.612223 6.038588 5.097213 8.128742 7.079935 6.474062 7.349147 3.225123 6.131651 5.849867 5.661137 0.000000 2.757489 6.203836 3.360066 2.902359 4.223855 4.414998 2.159713 3.096097 5.524789 2.999531 5.777364 6.665507 4.100241 4.201687 1.101400 5.006168 6.752731 5.080925 4.719297 8.046427 6.216541 5.982927 6.633217 3.709106 5.829812 6.236337 4.750178 1.768254 0.000000 3.983668 7.639952 2.637471 3.487536 4.395061 3.988175 2.160468 4.297351 5.808601 4.462937 5.146837 6.664377 5.745457 5.447311 1.106232 6.658241 6.368828 6.559945 6.358697 8.156533 7.930819 7.676173 8.377345 2.485679 6.406673 5.304958 5.763819 1.798751 1.785674 0.000000 7.941477 8.414881 4.696749 5.360511 3.926590 3.405455 5.697118 6.490151 3.442633 7.738459 2.167646 2.182095 8.945530 6.678943 7.114859 9.062607 1.096720 8.001890 10.166194 2.734968 10.364731 11.337369 11.427505 5.070269 4.341306 2.507414 6.033153 7.601386 7.793811 7.296193 0.000000 2.492541 5.825776 6.752496 5.175580 6.487250 7.323229 5.437853 4.190952 7.234439 2.691371 8.661222 8.579807 2.163480 4.907954 4.999658 3.437587 9.201698 4.689050 1.094611 9.564866 3.925433 2.190274 3.451852 7.367621 6.940399 9.383319 5.993431 4.555156 4.480447 5.984062 10.271184 0.000000 8.102482 7.492963 6.211489 5.867683 4.508809 4.834758 6.740086 6.492530 3.294722 7.667301 4.198334 2.181894 8.552973 6.317156 8.235610 8.402881 2.860979 7.310497 9.776168 1.106438 9.508508 10.737268 10.616654 6.898492 3.531132 4.949252 5.691929 8.607262 8.723140 8.743691 2.774278 10.065991 0.000000 8.443319 7.088017 6.224486 5.864626 4.495961 4.840422 6.750086 6.473244 3.279013 7.844196 4.216549 2.182012 8.689428 6.079105 8.236638 8.371804 2.877854 7.082894 10.026349 1.106617 9.468016 10.953257 10.701964 6.910868 3.512572 4.978820 5.216217 8.816193 8.608008 8.646662 2.802708 10.415920 1.779732 0.000000 7.454711 5.872513 6.170749 5.245206 4.071780 4.861124 6.377026 5.538365 2.655359 6.774862 4.659922 2.181350 7.451348 5.043389 7.839995 7.070744 3.474874 5.864415 8.743419 1.103362 8.085215 9.578062 9.284381 7.019555 2.390357 5.623709 4.338704 8.299728 8.112532 8.457571 3.808770 9.195901 1.784323 1.783346 0.000000 5.812275 2.531377 8.650873 6.407027 7.216527 8.561665 7.469062 4.966928 7.187698 4.700263 9.690254 8.480091 3.436948 4.155327 7.738992 2.158497 9.630223 2.702338 3.925474 8.854862 1.094742 3.454372 2.194402 9.565153 6.329300 10.697300 4.814892 7.968326 7.002194 8.691719 10.612924 5.019580 9.597962 9.440262 8.054705 0.000000 4.908283 6.186395 9.084421 7.258806 8.501977 9.524302 7.737109 6.006365 9.014169 4.688881 10.845298 10.391084 3.442636 6.236741 7.347449 3.924878 11.216981 5.421380 2.174957 11.161218 3.441485 1.095256 2.181894 9.764463 8.479335 11.657007 7.300809 7.018643 6.654803 8.301783 12.281182 2.528592 11.700123 11.983035 10.592396 4.362577 0.000000 6.156679 4.951809 9.859683 7.737498 8.793984 10.030653 8.545531 6.297942 8.998263 5.425472 11.275499 10.352935 3.928208 5.959583 8.454964 3.440203 11.398536 4.697557 3.441055 10.866915 2.176198 2.181788 1.095383 10.678167 8.239300 12.213185 6.853418 8.407332 7.668916 9.426074 12.428738 4.358877 11.504264 11.574504 10.119404 2.535476 2.511117 0.000000 0.4945366 0.1568062 0.1262413 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 12197 LenP2D= 38919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.34D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -974.671827961816 -974.800368887731 -0.128540925915 -974.903632029041 -0.103263141310 -972.861841585167 2.041790443874 -974.716937972068 -1.855096386901 -974.869335893688 -0.152397921620 -975.034982626741 -0.165646733053 -975.055045300135 -0.020062673394 -975.056704352185 -0.001659052050 -975.057712647006 -0.001008294822 -975.057753933377 -0.000041286370 -975.057767082181 -0.000013148804 -975.057855152518 -0.000088070337 -975.057854927734 0.000000224783 -975.057855472828 -0.000000545094 -975.057855650898 -0.000000178070 -975.057855758829 -0.000000107932 -975.057855765236 -0.000000006406 -975.057855765353 -0.000000000117 -975.057855765353 0.000000000000 -975.057855765376 -0.000000000023 -975.057855765 21 9.713586402543e+02 -5.778029442327e+03 2.077970519036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.66068026e-01 5.63569740e-01 8.90188999e-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 8 8 7 6 6 6 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 -0.013262500 0.047989319 0.060590184 0.020252870 -0.031925039 -0.077285675 0.015070396 -0.026845946 -0.008516973 -0.009247263 0.000703292 0.000510521 -0.004382886 0.012293812 0.000188730 0.002416480 0.008390550 0.001452271 -0.012603031 0.000752105 0.006721013 -0.001703315 0.018313200 0.026234385 0.006120637 0.003681942 0.000371191 0.016753795 -0.048599725 -0.058071901 0.002241950 0.015491212 0.004025240 -0.007021177 -0.006250730 0.000007046 -0.007995999 0.003556583 -0.000177343 0.009662266 -0.020768862 -0.027113313 0.015397081 0.013241212 0.007931448 -0.006484686 -0.000417007 -0.006920943 -0.000457703 -0.011243562 -0.003115751 -0.020802519 0.028352274 0.072005690 0.002853702 0.005091720 0.011355713 -0.000530206 -0.010879716 -0.002734578 0.008103131 -0.006488007 -0.007561661 0.002834989 0.004281011 0.012287807 0.008294252 -0.007229527 -0.007315136 -0.007097883 0.012421848 0.003521970 0.003025268 -0.004748154 -0.001750359 -0.006294574 0.003147289 0.001723782 -0.000643967 0.002033348 -0.000590996 -0.004820994 0.000613903 -0.004990302 0.001187457 0.001487867 -0.002547124 -0.006636272 0.002053399 -0.000705449 -0.004656391 -0.002670809 -0.000178076 -0.001274481 0.000751438 -0.000072112 -0.002828862 -0.003095930 0.003067905 -0.003676996 -0.001431287 -0.003287651 0.004022934 -0.000517146 -0.000658517 -0.001289717 0.000284912 -0.001049244 0.002345219 -0.000193633 0.002644047 0.003128995 -0.001627156 0.000004160 0.077285675 0.016849709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.078502946264 -975.078556802249 -0.000053855985 -975.078550113147 0.000006689102 -975.078557041027 -0.000006927880 -975.078718344202 -0.000161303175 -975.078718513945 -0.000000169744 -975.078718265798 0.000000248147 -975.078718621759 -0.000000355961 -975.078718754396 -0.000000132637 -975.078718757831 -0.000000003435 -975.078718757929 -0.000000000099 -975.078718757964 -0.000000000034 -975.078718757961 0.000000000003 -975.078718758 13 9.702302316782e+02 -5.735064502547e+03 2.057168405887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.764957 -18.750961 -14.056595 -10.000613 -9.985367 -9.961605 -9.944359 -9.943932 -9.932113 -9.930192 -9.925745 -9.924932 -9.922170 -9.919909 -9.917976 -9.915516 -9.913489 -9.913374 -9.912385 -9.906687 -9.903612 -9.902448 -9.888652 -0.958187 -0.939304 -0.913122 -0.800713 -0.776163 -0.763929 -0.725224 -0.707550 -0.697380 -0.691195 -0.680395 -0.644546 -0.624412 -0.612006 -0.590615 -0.574147 -0.549094 -0.539086 -0.525832 -0.511693 -0.490165 -0.473957 -0.463613 -0.435652 -0.431763 -0.417990 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13253 0.85912 0.97508 0.87669 1.33149 0.98289 1.04800 0.41683 0.30723 0.26350 1.13256 0.85912 0.97766 0.87084 1.33308 0.98529 1.03346 0.44192 0.30433 0.27968 1.15914 0.83110 0.82758 0.73970 0.98536 1.00460 1.13018 0.14138 0.19513 0.44182 1.17420 0.81387 0.73497 0.48653 0.89522 0.88361 0.86740 -0.16769 -0.05012 0.22728 1.17430 0.81380 0.74741 0.46642 0.88714 0.91933 0.81693 -0.10450 -0.06141 0.21162 1.17430 0.81393 0.75763 0.31903 0.95556 0.81040 0.83642 -0.09584 0.03925 0.18844 1.17443 0.81393 0.76280 0.35632 0.80102 0.93643 0.79829 -0.02597 -0.01480 0.17215 1.17441 0.81366 0.75425 0.50313 0.90254 0.81702 0.86065 -0.11703 0.10919 -0.14381 1.17435 0.81390 0.74641 0.59108 0.93006 0.90521 0.78780 0.17496 0.18838 0.25370 1.17458 0.81355 0.78201 0.45146 0.92650 0.73289 0.81763 0.20138 0.15614 0.12312 1.17433 0.81413 0.74504 0.53663 0.91358 0.91688 0.80212 0.10585 0.10666 0.24875 1.17441 0.81402 0.75485 0.39597 0.91106 0.88747 0.77471 -0.24717 -0.10305 0.18946 1.17434 0.81372 0.74967 0.48992 0.90241 0.83114 0.87796 -0.07173 0.05962 -0.07864 1.17438 0.81382 0.74931 0.62141 0.91437 0.82287 0.87437 0.20824 0.20810 0.18878 1.17416 0.81431 0.72344 0.71483 0.92834 0.87059 0.94684 0.20187 0.16462 0.24010 1.17436 0.81372 0.75305 0.49730 0.91885 0.82435 0.86216 -0.03980 0.03000 -0.08879 1.17438 0.81408 0.74951 0.56365 0.92882 0.89684 0.78532 0.13704 0.05767 0.23695 1.17454 0.81372 0.78331 0.37260 0.92894 0.75963 0.80909 0.14761 0.15259 0.08735 1.17439 0.81397 0.75507 0.56339 0.91293 0.81612 0.87833 0.04888 0.21544 0.20216 1.17419 0.81431 0.72258 0.73741 0.93472 0.87629 0.92001 0.25693 0.16758 0.22234 1.17439 0.81397 0.75525 0.55937 0.90796 0.81878 0.88250 0.05791 0.21198 0.18732 1.17442 0.81411 0.75627 0.53832 0.92786 0.80751 0.86586 0.08581 0.14624 0.11672 1.17443 0.81411 0.75720 0.54239 0.93985 0.80430 0.85332 0.14304 0.14922 0.05083 0.49301 0.19886 0.51627 0.22900 0.51486 0.25486 0.51069 0.20707 0.50274 0.21918 0.50774 0.24347 0.51015 0.28201 0.51575 0.25392 0.51050 0.20557 0.50837 0.26400 0.50818 0.26336 0.51148 0.25935 0.50952 0.20334 0.51517 0.24721 0.51507 0.24688 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 O O N C C C 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 -0.193377 -0.217936 -0.455981 0.134723 0.128945 0.200878 0.225396 0.325995 -0.565848 -0.179253 -0.363965 0.448289 0.251588 -0.575645 -0.779098 0.254811 -0.344264 -0.029389 -0.380688 -0.826360 -0.369414 -0.233127 -0.228689 0.308134 0.254729 0.230277 0.282237 0.278074 0.248794 0.207839 0.230327 0.283927 0.227628 0.228462 0.229165 0.287144 0.237617 0.238052 0.00000 -7.36459657e-01 1.28929013e+00 6.59119249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8719 3.2770 1.6753 4.1291 -100.7254 -121.6189 -144.8571 -4.2507 5.3342 -0.4238 21.6750 0.7816 -22.4566 -4.2507 5.3342 -0.4238 49.3236 55.6596 1.7680 -55.6234 19.7042 33.5396 0.7887 20.7619 11.6653 -22.0303 -7055.3426 -1925.2465 -1005.5760 -236.9593 -103.1995 -145.5014 -411.5772 -155.1115 -477.5639 -1589.9942 -1585.3740 -532.1052 -38.5110 -73.9290 13.5847 0 -975.0787188 5.966E-9 2.569E-5 16.1148624,0.5811013,-16.6959637,-3.1602825,3.965846,-0.3151036 C01 [X(C20H15N1O2)] -0.7364597 1.2892901 0.6591192 @ 0.000043412 -0.000059347 -0.000034280 -0.000002339 0.000044848 0.000030665 0.000050514 -0.000020779 0.000040845 0.000038634 0.000033766 -0.000018639 -0.000018188 -0.000005048 0.000033365 0.000023393 -0.000008395 -0.000045045 -0.000063062 0.000005483 0.000022515 -0.000041533 -0.000023654 -0.000025150 0.000005969 -0.000000955 0.000001349 0.000008033 0.000070426 0.000081068 -0.000009008 0.000020194 0.000004349 -0.000002649 -0.000016455 -0.000001391 0.000028184 -0.000018081 -0.000003513 0.000005287 0.000024228 0.000005561 0.000015348 -0.000021271 0.000011189 0.000000052 0.000034368 0.000033527 -0.000004595 -0.000007501 0.000003778 0.000004923 -0.000107224 -0.000101881 -0.000045524 0.000007071 -0.000006947 0.000003768 0.000006286 0.000001851 -0.000021175 0.000000490 -0.000026711 0.000021809 0.000000651 0.000002549 0.000018319 0.000002802 0.000003655 -0.000019843 0.000014905 0.000002717 -0.000004641 -0.000010546 -0.000004527 -0.000003502 0.000005057 0.000009707 0.000000890 0.000005807 -0.000004830 -0.000012695 -0.000000289 -0.000000528 -0.000016655 0.000018213 -0.000000061 -0.000012259 0.000016429 0.000002759 -0.000004499 -0.000008595 0.000006109 0.000009537 0.000000593 0.000008760 -0.000008082 -0.000005112 -0.000001437 -0.000003201 -0.000002001 -0.000012972 0.000007368 -0.000003817 -0.000002520 0.000000864 0.000001196 -0.000006587 0.000004367 0.000005941 -0.000003268 0.000002777 0.000000313 -0.000006034 286.2194999999998 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000271810 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2596.inp" -scrdir="/scratch/" chk=000271810-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 12 12 12 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 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 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 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000044 0.053272 0.009854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.5871568786 260 612 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.490577 0.000000 4.294258 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5.021928 6.199965 4.698597 4.562115 0.000000 3.691582 2.423454 6.627641 4.413702 5.397911 6.667515 5.399460 2.952192 5.640302 2.543625 7.889111 7.024329 1.423422 2.534644 5.658305 0.000000 6.875745 7.483584 3.766255 4.265870 2.829997 2.407309 4.662551 5.400366 2.456575 6.651584 1.408817 1.429757 7.869631 5.640958 6.111147 8.018435 0.000000 4.211159 1.280053 6.106555 3.861702 4.558695 5.908174 5.052882 2.526574 4.589466 2.941907 7.014848 5.923334 2.527213 1.466186 5.632199 1.496505 6.994976 0.000000 2.840801 4.877047 6.931559 5.087797 6.350824 7.351232 5.592999 3.876999 6.949272 2.515235 8.679749 8.332269 1.417238 4.303064 5.342275 2.455529 9.092039 3.825189 0.000000 7.611534 6.629522 5.712681 5.203485 3.853655 4.331298 6.152008 5.778359 2.551189 7.062102 3.859279 1.520069 7.920133 5.484326 7.650076 7.686659 2.550326 6.497906 9.211721 0.000000 4.861634 2.876531 8.036652 5.827935 6.782865 8.073577 6.790411 4.366348 6.924275 3.836404 9.275797 8.276798 2.457476 3.833334 6.947253 1.414422 9.341515 2.523222 2.831091 8.804167 0.000000 4.249084 5.112414 8.284056 6.348636 7.558181 8.641733 6.940326 5.032848 8.021635 3.813704 9.951860 9.407430 2.450442 5.170082 6.687696 2.829626 10.272847 4.326127 1.409902 10.158310 2.450284 0.000000 5.084631 4.286096 8.770231 6.660089 7.744327 8.959212 7.456546 5.230092 8.011241 4.330132 10.218054 9.383322 2.832830 4.981905 7.389762 2.447508 10.384795 3.818151 2.450015 9.976112 1.410602 1.417976 0.000000 4.942298 8.026187 1.018663 3.254361 3.264319 2.158895 2.136793 4.635359 4.541615 5.306454 2.916010 4.950561 6.777116 5.668793 2.738165 7.519923 4.279217 7.059295 7.647883 6.464299 8.918079 9.021298 9.588001 0.000000 5.159545 4.234549 4.469861 3.002700 2.190760 3.453729 4.293858 3.148039 1.095178 4.423292 3.965331 2.170431 5.191189 2.787444 5.669351 4.969255 3.446691 3.847383 6.516542 2.749969 6.157765 7.457901 7.304053 5.448999 0.000000 6.902819 8.721169 2.898471 4.523858 3.489732 2.192740 4.220702 5.940593 3.965960 6.998432 1.095638 3.474351 8.407111 6.565667 5.381370 8.845695 2.183871 8.021841 9.489074 4.733688 10.246098 10.801361 11.142783 2.873324 5.060818 0.000000 4.571029 2.591980 4.684201 2.720601 2.882080 4.195718 4.004298 2.159168 2.796801 3.500083 5.140342 4.048813 3.978443 1.094998 5.010960 3.500721 5.051149 2.170513 5.395431 4.756505 4.685967 6.224309 5.929959 5.655677 2.276055 6.157969 0.000000 2.529435 7.255794 3.066759 3.207728 4.343917 4.257443 2.160525 3.726651 5.692234 3.394589 5.526656 6.698308 4.689185 5.073510 1.103611 5.843488 6.612222 6.038587 5.097213 8.128742 7.079935 6.474063 7.349147 3.225122 6.131650 5.849868 5.661138 0.000000 2.757489 6.203836 3.360067 2.902360 4.223854 4.414998 2.159714 3.096097 5.524789 2.999531 5.777364 6.665507 4.100241 4.201687 1.101400 5.006167 6.752731 5.080925 4.719297 8.046428 6.216541 5.982928 6.633217 3.709106 5.829812 6.236337 4.750178 1.768254 0.000000 3.983669 7.639952 2.637471 3.487536 4.395061 3.988175 2.160469 4.297351 5.808600 4.462937 5.146836 6.664377 5.745456 5.447311 1.106232 6.658241 6.368828 6.559944 6.358696 8.156532 7.930819 7.676174 8.377345 2.485678 6.406672 5.304958 5.763820 1.798751 1.785674 0.000000 7.941477 8.414882 4.696749 5.360511 3.926590 3.405455 5.697117 6.490151 3.442634 7.738460 2.167646 2.182095 8.945530 6.678943 7.114860 9.062607 1.096720 8.001890 10.166194 2.734968 10.364731 11.337370 11.427505 5.070270 4.341306 2.507414 6.033154 7.601386 7.793811 7.296192 0.000000 2.492541 5.825776 6.752497 5.175580 6.487251 7.323230 5.437853 4.190953 7.234440 2.691371 8.661221 8.579807 2.163480 4.907955 4.999658 3.437587 9.201698 4.689051 1.094611 9.564867 3.925433 2.190275 3.451853 7.367621 6.940400 9.383319 5.993431 4.555156 4.480447 5.984062 10.271185 0.000000 8.102482 7.492964 6.211489 5.867682 4.508809 4.834757 6.740086 6.492531 3.294722 7.667302 4.198333 2.181895 8.552973 6.317156 8.235611 8.402881 2.860979 7.310497 9.776168 1.106438 9.508508 10.737269 10.616655 6.898492 3.531133 4.949252 5.691929 8.607262 8.723140 8.743691 2.774278 10.065991 0.000000 8.443319 7.088017 6.224487 5.864626 4.495962 4.840422 6.750085 6.473244 3.279013 7.844196 4.216549 2.182012 8.689428 6.079105 8.236638 8.371804 2.877854 7.082893 10.026349 1.106617 9.468015 10.953257 10.701964 6.910869 3.512572 4.978820 5.216217 8.816193 8.608008 8.646662 2.802708 10.415920 1.779732 0.000000 7.454712 5.872514 6.170750 5.245205 4.071780 4.861124 6.377025 5.538365 2.655359 6.774862 4.659922 2.181351 7.451348 5.043389 7.839995 7.070744 3.474874 5.864415 8.743419 1.103362 8.085215 9.578062 9.284382 7.019556 2.390358 5.623709 4.338704 8.299728 8.112532 8.457571 3.808770 9.195902 1.784324 1.783345 0.000000 5.812275 2.531376 8.650874 6.407028 7.216528 8.561665 7.469062 4.966928 7.187698 4.700263 9.690254 8.480092 3.436949 4.155327 7.738992 2.158498 9.630222 2.702338 3.925474 8.854863 1.094742 3.454372 2.194403 9.565153 6.329300 10.697301 4.814892 7.968326 7.002194 8.691719 10.612925 5.019581 9.597962 9.440262 8.054705 0.000000 4.908283 6.186394 9.084421 7.258806 8.501977 9.524302 7.737109 6.006365 9.014168 4.688880 10.845298 10.391084 3.442636 6.236741 7.347448 3.924877 11.216980 5.421380 2.174957 11.161217 3.441484 1.095255 2.181893 9.764462 8.479334 11.657007 7.300808 7.018643 6.654802 8.301783 12.281182 2.528592 11.700123 11.983035 10.592396 4.362577 0.000000 6.156678 4.951808 9.859683 7.737498 8.793983 10.030653 8.545531 6.297942 8.998263 5.425471 11.275499 10.352935 3.928208 5.959583 8.454964 3.440203 11.398535 4.697557 3.441055 10.866915 2.176198 2.181787 1.095382 10.678167 8.239299 12.213185 6.853417 8.407332 7.668916 9.426074 12.428738 4.358877 11.504264 11.574504 10.119404 2.535476 2.511117 0.000000 C20H15NO2 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 0 286.2194999999998 AuxInfo=1/0/N:20,15,23,22,21,19,17,11,9,14,12,7,16,13,5,8,6,18,4,10,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s3s4;s4;s5;s1s8;s6;s9;s10;s8;s7;s13;s11s12;s2s14s16;s13;s12;s16;s19;s21s22;s3;s9;s11;s14;s15;s15;s15;s17;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4945366 0.1568062 0.1262413 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= 14196 NPrTT= 73681 LenC2= 12197 LenP2D= 38919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.34D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 251 253 253 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -974.705967575594 -974.739654048771 -0.033686473176 -972.945264861052 1.794389187719 -974.921109264601 -1.975844403549 -974.806836531389 0.114272733212 -975.012183691054 -0.205347159665 -975.074155760925 -0.061972069871 -975.077790540123 -0.003634779198 -975.078640405270 -0.000849865147 -975.078708625534 -0.000068220264 -975.078725432114 -0.000016806580 -975.078728143687 -0.000002711573 -975.078733283620 -0.000005139933 -975.078685920716 0.000047362903 -975.078678498447 0.000007422269 -975.078686499082 -0.000008000635 -975.078686616402 -0.000000117320 -975.078686722188 -0.000000105786 -975.078686740990 -0.000000018802 -975.078686742658 -0.000000001667 -975.078686742680 -0.000000000023 -975.078686742712 -0.000000000032 -975.078686742717 -0.000000000005 -975.078686743 23 9.702303837443e+02 -5.735064940485e+03 2.057168713120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540452. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.83D+03 3.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.93D+02 2.61D+00. 114 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.25D+00 1.12D-01. 114 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.18D-03 2.30D-03. 92 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.64D-07 2.93D-05. 16 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.59D-11 3.62D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 4.91D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 567 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.301 20.078 268.330 -3.029 -13.732 119.626 771.117 165.199 789.817 -36.634 -121.316 234.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3950.100S 2018-03-15T11:50:10.000+01:00 -18.76495 -18.75096 -14.05660 -10.00061 -9.98537 -9.96161 -9.94434 -9.94394 -9.93212 -9.93020 -9.92575 -9.92493 -9.92217 -9.91991 -9.91799 -9.91551 -9.91347 -9.91336 -9.91237 -9.90669 -9.90360 -9.90243 -9.88865 -0.95818 -0.93930 -0.91312 -0.80071 -0.77616 -0.76393 -0.72522 -0.70755 -0.69738 -0.69119 -0.68039 -0.64454 -0.62441 -0.61201 -0.59061 -0.57415 -0.54909 -0.53908 -0.52583 -0.51169 -0.49016 -0.47396 -0.46361 -0.43565 -0.43176 -0.41799 -0.41726 -0.40495 -0.40188 -0.39395 -0.39214 -0.38722 -0.38263 -0.37990 -0.37135 -0.36542 -0.35777 -0.35550 -0.35413 -0.35153 -0.34527 -0.33543 -0.32708 -0.32551 -0.31451 -0.31208 -0.29960 -0.28875 -0.27378 -0.24598 -0.24121 -0.23835 -0.21641 -0.20289 -0.20047 -0.18572 -0.14171 -0.07546 -0.05908 -0.04637 -0.01600 -0.00724 0.01404 0.04270 0.04980 0.08504 0.09677 0.10081 0.10444 0.10863 0.12070 0.12367 0.12424 0.12639 0.12966 0.13565 0.14378 0.14896 0.15114 0.15780 0.16678 0.16750 0.17307 0.17555 0.18465 0.18679 0.19732 0.20157 0.20338 0.20787 0.21691 0.22115 0.23124 0.24238 0.25223 0.25623 0.25902 0.26111 0.26535 0.26647 0.27448 0.27950 0.28192 0.28715 0.29225 0.29341 0.30560 0.30886 0.31733 0.32532 0.33074 0.33896 0.34126 0.34325 0.34936 0.35385 0.35638 0.36209 0.36366 0.36848 0.37352 0.37449 0.37999 0.38385 0.38494 0.38884 0.39882 0.40056 0.40783 0.41025 0.41978 0.42099 0.43165 0.44099 0.44566 0.45871 0.47075 0.47860 0.48131 0.49290 0.49716 0.50100 0.50750 0.51890 0.52454 0.53204 0.53859 0.55428 0.55607 0.56519 0.57696 0.59385 0.60184 0.60959 0.61361 0.61829 0.63391 0.64588 0.67002 0.68046 0.68866 0.70363 0.71934 0.74424 0.75111 0.76307 0.78548 0.80959 0.81522 0.82254 0.83648 0.84702 0.85830 0.86959 0.87245 0.88946 0.91657 0.92840 0.94404 0.95174 0.95940 0.97142 0.97700 0.99160 1.01241 1.02487 1.03308 1.03880 1.06151 1.07175 1.08235 1.09460 1.09827 1.10742 1.12048 1.13406 1.13626 1.15912 1.17438 1.18565 1.19278 1.20388 1.22638 1.24465 1.28724 1.30591 1.32461 1.35489 1.40168 1.43871 1.46180 1.46731 1.67492 1.74120 22.26362 22.40220 22.47203 22.50958 22.55876 22.56615 22.57550 22.58629 22.60584 22.63043 22.63515 22.65369 22.67525 22.68063 22.70546 22.71664 22.74508 22.76822 22.78380 22.80650 31.49506 41.54371 41.57212 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 O O N C C C 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 -0.193384 -0.217931 -0.455995 0.134600 0.129060 0.200870 0.225491 0.326171 -0.565882 -0.179137 -0.363883 0.448404 0.251709 -0.575782 -0.779137 0.254474 -0.344279 -0.029510 -0.380579 -0.826431 -0.369232 -0.233069 -0.228752 0.308146 0.254679 0.230232 0.282217 0.278092 0.248803 0.207839 0.230317 0.283859 0.227636 0.228463 0.229176 0.287070 0.237597 0.238078 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 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.193384 -0.217931 -0.147848 0.134600 0.129060 0.200870 0.225491 0.326171 -0.311203 -0.179137 -0.133651 0.448404 0.251709 -0.293565 -0.044403 0.254474 -0.113962 -0.029510 -0.096720 -0.141155 -0.082162 0.004528 0.009326 0.00000 6.51484043e-01 1.48819404e+00 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