Gaussian 09 GINC-KIMIK2158 CBGUSER 000162321 EM64L-G09RevD.01 4-Sep-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24962.inp" -scrdir="/scratch/" chk=000162321.chk nprocshared=12 mem=21GB #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 000162321 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 10 18 10 5 14 27 5 6 8 10 9 20 7 21 22 11 23 24 12 13 11 25 26 15 28 16 29 30 31 32 17 33 17 34 35 19 36 37 38 39 40 1.3632 1.4538 1.2233 1.4713 1.4507 1.0189 1.5721 1.5544 1.5404 1.5225 1.5109 1.0993 1.5364 1.0979 1.0989 1.4958 1.0966 1.0962 1.3908 1.3909 1.3392 1.0874 1.0862 1.3949 1.0861 1.395 1.0837 1.0943 1.0955 1.0954 1.3947 1.0861 1.3948 1.0861 1.0861 1.5138 1.0952 1.0952 1.0934 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 14 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 21 6 6 6 11 11 23 4 4 12 5 5 11 1 1 2 7 7 9 8 8 15 8 8 16 3 3 3 30 30 31 12 12 17 13 13 17 15 15 16 1 1 1 19 19 36 18 18 18 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 14 27 27 6 8 10 8 10 10 4 9 20 9 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 13 13 11 25 25 2 4 4 9 26 26 15 28 28 16 29 29 30 31 32 31 32 32 17 33 33 17 34 34 16 35 35 19 36 37 36 37 37 38 39 40 39 40 40 116.9433 110.3339 110.7723 110.462 109.068 111.3048 109.0654 114.3154 106.279 106.5551 111.98 108.8454 107.7132 113.0735 107.9148 107.0572 113.2273 112.2246 109.6809 107.6883 107.4494 106.2245 113.8062 109.7746 108.8033 108.3803 109.2361 106.5922 119.7093 119.716 120.5747 123.771 118.2584 117.9098 126.0883 109.6923 124.2192 123.3751 117.4784 119.1432 119.7184 121.5024 118.7789 119.7029 123.3242 116.9726 113.1405 108.4818 112.3562 106.3217 109.5954 106.5459 119.9956 120.0081 119.9962 120.0006 120.041 119.9584 120.0078 119.9974 119.9948 109.014 108.8121 108.8054 110.2329 110.2339 109.7078 110.9815 110.5489 110.5459 108.9067 108.9012 106.8441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 14 14 14 27 27 27 5 5 5 27 27 27 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 5 5 6 6 8 8 3 3 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 13 13 4 4 12 12 5 5 25 25 8 8 28 28 8 8 29 29 12 12 33 33 13 13 34 34 1 1 1 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 19 36 37 4 9 20 4 9 20 30 31 32 30 31 32 3 9 20 3 9 20 3 9 20 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 1 2 1 2 1 2 11 25 11 25 11 25 11 23 24 11 23 24 11 23 24 9 26 9 26 9 26 15 28 15 28 16 29 16 29 7 26 7 26 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 38 39 40 38 39 40 38 39 40 -0.005 179.8309 -179.9975 -59.7438 59.7515 -173.8194 60.4249 -55.3209 63.5443 -62.2114 -177.9572 -73.4277 168.8566 51.3314 49.3902 -68.3254 174.1494 -79.8688 43.5368 161.7523 47.1747 170.5802 -71.2043 164.4564 -72.138 46.0775 -56.1381 -178.3144 63.8657 178.5502 56.3739 -61.446 61.3126 -60.8637 -178.6836 58.7943 -121.2281 -177.081 2.8967 -60.0019 119.9757 179.9069 -0.2535 62.4545 -117.7059 -59.843 119.9966 108.7578 -74.1399 -16.3606 160.7418 -135.0745 42.0279 39.7368 -81.9219 161.7842 164.4098 42.751 -73.5428 -81.5326 156.8087 40.5148 -10.1406 170.523 112.2886 -67.0479 -131.9486 48.7149 179.9918 0.188 0.0144 -179.7895 -179.9894 0.1948 -0.012 -179.8277 -1.5185 177.8075 -178.6303 0.6957 -0.0127 -179.9512 179.7965 -0.142 0.008 -179.9653 179.8352 -0.138 0.0087 -179.9865 179.9473 -0.0479 -0.0064 179.9888 179.9669 -0.0379 179.9867 -59.0576 59.04 60.6121 -178.4322 -60.3346 -60.6462 60.3095 178.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11342 LenP2D= 36841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.39D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00239 0.00473 0.00547 0.00576 0.00584 0.00883 0.00983 0.01275 0.01399 0.01658 0.01800 0.01847 0.02140 0.02156 0.02158 0.02160 0.02166 0.02172 0.02205 0.02222 0.02322 0.03169 0.03600 0.04267 0.04829 0.04983 0.05080 0.05430 0.05492 0.05541 0.05679 0.05785 0.05813 0.06538 0.06924 0.06987 0.07626 0.08085 0.08157 0.08990 0.09503 0.11010 0.11130 0.12733 0.13221 0.13530 0.15379 0.15555 0.15955 0.15998 0.16000 0.16000 0.16001 0.16003 0.16014 0.16047 0.16065 0.16157 0.16215 0.16500 0.17664 0.19448 0.21743 0.21930 0.22004 0.22017 0.22980 0.23898 0.24352 0.24734 0.25558 0.26570 0.27806 0.28250 0.29070 0.30802 0.30998 0.31629 0.32414 0.33469 0.33856 0.33988 0.34086 0.34142 0.34201 0.34216 0.34225 0.34247 0.34270 0.34275 0.34385 0.34427 0.34712 0.35114 0.35240 0.35262 0.35265 0.35272 0.35459 0.35969 0.37279 0.37480 0.40320 0.42409 0.42956 0.44613 0.46193 0.46559 0.47259 0.47540 0.51546 0.54971 0.94396 RFO step: Lambda=-2.51108459D-07. 1 2 3 0.00162707 0.00000313 0.00000000 0.00000299 0.00000025 0.00000025 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 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 2.63772 2.82754 2.37266 2.79718 2.78338 1.93524 3.00387 2.93070 2.92698 2.91198 2.87581 2.09565 2.92013 2.08535 2.09194 2.86471 2.09607 2.09511 2.68730 2.67824 2.57036 2.07508 2.07755 2.66728 2.07159 2.67153 2.06526 2.10925 2.08827 2.08524 2.67231 2.07142 2.66922 2.07164 2.07098 2.88226 2.08841 2.08830 2.08896 2.08563 2.08499 2.02257 2.06506 1.96114 1.99342 1.87619 1.91256 1.88436 1.97441 1.95642 1.85814 1.95131 1.90703 1.91330 1.92846 1.86742 1.89524 1.96109 1.93353 1.85592 1.91847 1.90251 1.88982 1.96698 1.91710 1.91286 1.90439 1.91409 1.84440 2.09603 2.12463 2.06163 2.15241 2.02876 2.10128 2.12909 1.96065 2.19204 2.15179 2.04544 2.08571 2.11254 2.08827 2.08238 2.11059 2.09725 2.07532 1.98966 1.90715 1.92000 1.88621 1.88186 1.87534 2.09949 2.08777 2.09592 2.10230 2.08657 2.09432 2.07982 2.10194 2.10142 1.86254 1.88719 1.89112 1.96567 1.96803 1.88643 1.91658 1.93749 1.93472 1.89074 1.89154 1.89155 -0.03089 3.05670 -3.12855 -1.00977 1.03087 -1.89600 2.24688 0.17186 2.00457 -0.13574 -2.21075 -1.03126 3.13968 1.08484 1.33800 -0.77425 -2.82910 -1.22375 0.90429 2.96447 0.92847 3.05651 -1.16649 2.94550 -1.20964 0.85054 -1.08758 3.04221 0.99249 3.08176 0.92837 -1.12135 0.98048 -1.17292 3.06055 1.25255 -1.84276 -2.93749 0.25038 -0.78110 2.40677 2.65717 -0.54075 0.59395 -2.60397 -1.57360 1.51167 1.73137 -1.36896 -0.42254 2.76031 -2.46561 0.71724 0.72325 -1.40412 2.86001 2.88504 0.75767 -1.26139 -1.32936 2.82645 0.80740 -0.18900 2.97653 1.94553 -1.17212 -2.32507 0.84046 -3.10158 0.04286 -0.00462 3.13982 3.09864 -0.03515 0.00245 -3.13134 0.05060 -3.11546 -3.13390 -0.01677 0.00389 -3.13760 -3.14054 0.00116 0.00047 -3.13857 3.13435 -0.00468 -0.00087 3.14158 3.14062 -0.00012 -0.00129 3.13945 3.13774 -0.00471 3.13349 -1.05937 1.04393 1.06533 -3.12753 -1.02424 -1.07537 1.01496 3.11825 -0.00010 0.00006 0.00018 0.00013 0.00003 0.00002 0.00004 -0.00003 0.00005 0.00004 -0.00005 0.00002 0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00006 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 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-0.00115 -0.00112 -0.00085 -0.00082 -0.00101 -0.00097 -0.00081 -0.00077 -0.00070 -0.00089 -0.00085 -0.00079 -0.00086 -0.00082 -0.00076 0.00070 0.00076 0.00069 0.00075 0.00072 0.00078 -0.00002 0.00006 -0.00008 0.00001 0.00001 0.00023 0.00005 0.00027 0.00017 0.00010 0.00014 0.00007 0.00000 0.00010 -0.00009 0.00001 0.00005 0.00009 -0.00017 -0.00013 0.00011 0.00006 0.00000 -0.00004 -0.00013 -0.00009 -0.00017 -0.00012 0.00002 -0.00007 0.00009 0.00004 -0.00005 0.00011 -0.00005 -0.00014 0.00002 0.00000 0.00013 0.00010 0.00043 0.00017 0.00011 0.00013 -0.00004 0.00007 0.00006 -0.00014 0.00005 0.00012 -0.00001 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00028 -0.00044 -0.00004 -0.00017 0.00032 -0.00001 -0.00041 0.00027 0.00002 -0.00032 0.00002 0.00017 -0.00020 0.00023 0.00012 -0.00005 -0.00008 0.00010 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0.00069 0.00054 0.00062 0.00058 0.00066 -0.00012 -0.00019 -0.00013 -0.00020 0.00009 0.00017 0.00009 0.00016 -0.00005 -0.00012 0.00025 0.00018 0.00005 0.00006 0.00012 0.00014 0.00004 0.00003 -0.00004 -0.00005 0.00008 0.00002 0.00007 0.00000 -0.00013 -0.00006 -0.00011 -0.00005 0.00002 -0.00005 0.00008 0.00000 -0.00007 0.00006 0.00001 -0.00006 0.00007 2.63772 2.82767 2.37276 2.79760 2.78354 1.93535 3.00400 2.93066 2.92705 2.91203 2.87568 2.09570 2.92024 2.08534 2.09191 2.86466 2.09610 2.09510 2.68729 2.67827 2.57035 2.07506 2.07758 2.66732 2.07158 2.67150 2.06531 2.10921 2.08821 2.08520 2.67230 2.07142 2.66926 2.07164 2.07099 2.88223 2.08843 2.08832 2.08898 2.08564 2.08500 2.02250 2.06478 1.96070 1.99338 1.87602 1.91289 1.88435 1.97400 1.95669 1.85816 1.95099 1.90705 1.91347 1.92826 1.86765 1.89535 1.96104 1.93345 1.85602 1.91846 1.90240 1.88997 1.96698 1.91709 1.91281 1.90431 1.91422 1.84441 2.09629 2.12435 2.06165 2.15235 2.02886 2.10125 2.12888 1.96075 2.19214 2.15186 2.04535 2.08572 2.11251 2.08827 2.08239 2.11058 2.09714 2.07544 1.98994 1.90702 1.91942 1.88646 1.88188 1.87550 2.09949 2.08769 2.09600 2.10230 2.08656 2.09433 2.07983 2.10195 2.10140 1.86260 1.88712 1.89104 1.96577 1.96810 1.88633 1.91652 1.93754 1.93474 1.89069 1.89151 1.89161 -0.03116 3.05614 -3.12757 -1.00868 1.03178 -1.89584 2.24749 0.17221 2.00565 -0.13420 -2.20948 -1.03623 3.13428 1.07965 1.33191 -0.78075 -2.83539 -1.22265 0.90506 2.96541 0.92917 3.05687 -1.16597 2.94638 -1.20910 0.85125 -1.08782 3.04207 0.99215 3.08149 0.92820 -1.12173 0.98027 -1.17301 3.06025 1.25384 -1.84146 -2.93645 0.25143 -0.77997 2.40791 2.65660 -0.54163 0.59344 -2.60480 -1.57378 1.51117 1.73021 -1.37042 -0.42318 2.75938 -2.46648 0.71608 0.72282 -1.40443 2.85971 2.88447 0.75723 -1.26182 -1.32982 2.82612 0.80708 -0.18838 2.97722 1.94608 -1.17151 -2.32448 0.84112 -3.10170 0.04267 -0.00476 3.13961 3.09873 -0.03498 0.00254 -3.13117 0.05055 -3.11558 -3.13364 -0.01659 0.00394 -3.13753 -3.14042 0.00129 0.00051 -3.13854 3.13432 -0.00473 -0.00079 -3.14159 3.14068 -0.00012 -0.00141 3.13939 3.13762 -0.00476 3.13351 -1.05942 1.04401 1.06533 -3.12760 -1.02417 -1.07536 1.01490 3.11832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000025 0.008824 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.361109e-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 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 10 18 10 5 14 27 5 6 8 10 9 20 7 21 22 11 23 24 12 13 11 25 26 15 28 16 29 30 31 32 17 33 17 34 35 19 36 37 38 39 40 1.3958 1.4963 1.2556 1.4802 1.4729 1.0241 1.5896 1.5509 1.5489 1.541 1.5218 1.109 1.5453 1.1035 1.107 1.5159 1.1092 1.1087 1.4221 1.4173 1.3602 1.0981 1.0994 1.4115 1.0962 1.4137 1.0929 1.1162 1.1051 1.1035 1.4141 1.0961 1.4125 1.0963 1.0959 1.5252 1.1051 1.1051 1.1054 1.1037 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 10 5 5 14 5 5 5 6 6 8 3 3 3 4 4 9 4 4 4 7 7 21 6 6 6 11 11 23 4 4 12 5 5 11 1 1 2 7 7 9 8 8 15 8 8 16 3 3 3 30 30 31 12 12 17 13 13 17 15 15 16 1 1 1 19 19 36 18 18 18 38 38 39 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 14 27 27 6 8 10 8 10 10 4 9 20 9 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 13 13 11 25 25 2 4 4 9 26 26 15 28 28 16 29 29 30 31 32 31 32 32 17 33 33 17 34 34 16 35 35 19 36 37 36 37 37 38 39 40 39 40 40 115.8848 118.3195 112.3649 114.2144 107.4976 109.5817 107.9658 113.1251 112.0947 106.4637 111.8017 109.2646 109.6238 110.4926 106.9953 108.589 112.3619 110.7831 106.3363 109.9203 109.0059 108.2786 112.6998 109.8415 109.5986 109.1137 109.6692 105.6762 120.0939 121.7325 118.1224 123.3238 116.2391 120.3947 121.988 112.337 125.5944 123.2888 117.195 119.5022 121.0394 119.649 119.3113 120.9279 120.1637 118.9069 113.9989 109.2714 110.008 108.0719 107.8228 107.4488 120.2921 119.6204 120.0875 120.4527 119.5514 119.9957 119.1649 120.4326 120.4025 106.7156 108.128 108.3531 112.6247 112.7601 108.0847 109.812 111.01 110.8513 108.3317 108.3771 108.3776 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 18 18 10 10 10 14 14 14 27 27 27 5 5 5 27 27 27 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 5 5 6 6 8 8 3 3 4 4 20 20 4 4 4 21 21 21 22 22 22 6 6 23 23 24 24 4 4 13 13 4 4 12 12 5 5 25 25 8 8 28 28 8 8 29 29 12 12 33 33 13 13 34 34 1 1 1 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 10 10 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 19 36 37 4 9 20 4 9 20 30 31 32 30 31 32 3 9 20 3 9 20 3 9 20 7 21 22 7 21 22 7 21 22 12 13 12 13 12 13 1 2 1 2 1 2 11 25 11 25 11 25 11 23 24 11 23 24 11 23 24 9 26 9 26 9 26 15 28 15 28 16 29 16 29 7 26 7 26 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 38 39 40 38 39 40 38 39 -1.7697 175.1362 -179.2524 -57.8556 59.0647 -108.6328 128.7365 9.8468 114.8536 -7.7771 -126.6668 -59.0866 179.8906 62.1565 76.6616 -44.3612 -162.0953 -70.1157 51.8121 169.8518 53.1974 175.1252 -66.835 168.7647 -69.3075 48.7322 -62.3139 174.3057 56.8655 176.5721 53.1917 -64.2485 56.1772 -67.2031 175.3566 71.7657 -105.5824 -168.306 14.3459 -44.754 137.8979 152.2446 -30.9828 34.0309 -149.1965 -90.1604 86.6122 99.2004 -78.4358 -24.2095 158.1543 -141.2688 41.095 41.439 -80.4503 163.8663 165.3006 43.4114 -72.2721 -76.1668 161.9439 46.2605 -10.8288 170.5426 111.4709 -67.1577 -133.2165 48.155 -177.7076 2.4556 -0.265 179.8983 177.5388 -2.014 0.1404 -179.4124 2.899 -178.5026 -179.5592 -0.9607 0.223 -179.771 -179.9397 0.0663 0.0268 -179.8267 179.5851 -0.2683 -0.0497 -180.0006 179.9442 -0.0067 -0.0737 179.8772 179.7791 -0.27 179.5357 -60.6973 59.8125 61.0388 -179.1942 -58.6844 -61.6143 58.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306357 0.000000 4.864618 4.200102 0.000000 2.361131 2.430896 2.523395 0.000000 3.727705 2.764940 1.471287 1.572076 0.000000 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6.692068 6.351981 7.105787 3.565342 3.996503 4.448518 2.423189 3.077217 0.000000 4.041672 5.093164 4.351929 3.508827 3.894346 2.183197 1.108684 4.756033 3.309828 4.108826 2.158391 6.031049 5.001942 5.819997 7.221354 6.387422 7.381975 5.235002 5.583870 4.902899 2.601121 2.421263 1.767496 0.000000 4.981476 3.860822 2.932428 3.533082 2.235920 3.977801 3.528975 4.772719 1.098084 3.902432 2.137110 5.312899 5.745805 3.838065 6.601967 6.955508 7.335136 5.905211 7.114497 2.467380 5.037084 4.130754 4.115778 4.212765 0.000000 4.643650 4.612966 4.283021 3.984293 3.529826 3.546163 2.242785 5.499597 2.128745 4.203611 1.099395 6.425009 6.242517 5.615622 7.782032 7.632906 8.319533 5.531722 6.320890 4.224456 4.391426 3.878903 2.632651 2.530527 2.457232 0.000000 5.510106 4.975425 1.024083 3.209802 2.096024 3.345758 3.738019 3.832512 2.427117 4.500869 3.174894 4.692132 4.182030 2.110807 5.657420 5.240690 5.901367 6.851452 7.877410 2.863119 4.361995 2.744839 4.751936 4.100456 2.782315 3.921242 0.000000 3.643240 2.427634 3.945200 2.768658 3.176552 4.267437 5.247312 2.183195 4.445127 2.622990 5.263631 1.096240 3.432372 3.964618 2.170010 3.910643 3.438352 4.322133 5.601023 2.597913 4.581493 4.719676 5.412497 6.252478 4.977159 6.254059 4.926380 0.000000 4.291629 5.113514 3.516992 2.806158 3.760180 2.535752 4.037643 2.181655 4.803753 4.061349 4.895733 3.433373 1.092890 4.221001 3.910876 2.164875 3.433967 5.704138 6.202815 4.471146 2.382654 2.146060 4.635023 4.352922 5.778743 5.926180 4.025944 4.347078 0.000000 6.409721 5.025382 2.180035 4.168295 2.878262 5.125677 5.750574 4.209245 3.751976 5.093338 5.014005 4.242206 4.852793 1.116165 4.910924 5.445535 5.479305 7.509248 8.805623 2.576554 6.041962 4.799634 6.541630 6.414504 3.637987 5.767492 2.642075 4.215714 5.258905 0.000000 6.830664 5.993265 2.113051 4.404156 3.457630 4.976521 5.827733 4.181618 4.424730 5.700293 5.413732 4.553359 4.276331 1.105063 4.985672 4.731054 5.073177 8.128864 9.237438 3.648356 5.783154 4.310628 6.766777 6.263410 4.597772 6.231010 2.379986 4.940856 4.471811 1.797842 0.000000 5.714122 4.719399 2.121145 3.467428 2.833182 4.488748 5.542925 2.904703 4.204660 4.541530 5.273454 2.894589 3.326127 1.103463 3.325441 3.704658 3.712541 6.889019 8.063591 2.682780 5.171154 4.153422 6.281072 6.227099 4.531742 6.237668 2.990905 3.254899 3.917476 1.793713 1.780471 0.000000 5.606825 4.862521 5.454028 4.747508 5.228640 6.022696 7.299598 3.454258 6.674809 4.901062 7.502944 2.173279 3.914285 4.977294 1.096146 3.434179 2.180704 6.205619 7.210906 4.741215 6.097393 6.224328 7.534055 8.179602 7.202598 8.551154 6.472532 2.489906 5.007013 5.346508 5.629621 3.915493 0.000000 6.044093 6.621064 5.148260 4.764862 5.597398 4.944214 6.479451 3.450184 6.913168 5.795017 7.243814 3.910683 2.174651 5.180329 3.433934 1.096264 2.178344 7.232516 7.684271 5.971971 4.672045 4.585993 6.991204 6.832964 7.772380 8.308363 5.811828 5.006886 2.482688 6.198582 5.219952 4.478812 4.344961 0.000000 6.581302 6.547644 5.951823 5.501982 6.180753 6.295191 7.799280 3.953929 7.674041 6.132970 8.308642 3.445322 3.447351 5.521846 2.184208 2.182412 1.095916 7.456094 8.130644 6.096677 6.149277 6.191974 8.178739 8.428539 8.369360 9.407052 6.847573 4.343775 4.337585 6.252408 5.766069 4.491986 2.518757 2.515170 0.000000 2.118762 2.669184 6.490161 4.101022 5.192534 4.829746 5.151355 4.416847 5.620788 2.697516 5.626734 4.289954 5.450125 7.194802 5.227591 6.217675 6.129046 1.105139 2.201027 5.034996 4.615372 5.854492 4.507752 6.109099 6.315572 6.317580 7.192657 3.853094 5.927083 7.480795 8.181564 6.767567 5.531283 7.129594 6.986991 0.000000 2.121630 2.666372 6.420625 4.162468 4.999841 4.606924 4.369911 5.043642 4.922808 2.709802 4.672931 5.234345 6.136296 7.356979 6.422049 7.178800 7.311199 1.105082 2.202653 4.980682 4.581933 5.695724 3.537872 5.286854 5.534237 5.116318 6.916697 4.729817 6.389660 7.555347 8.349877 7.192481 6.840995 8.073582 8.278024 1.789065 0.000000 3.397932 4.860871 8.336840 5.835621 7.057016 5.956195 5.908525 6.345396 7.145505 4.584309 6.684260 6.555191 7.088246 9.286393 7.439424 7.915940 8.082260 2.165920 1.105431 7.157434 5.452240 7.034953 4.941983 6.580760 7.905434 7.131140 8.866644 6.298705 7.268552 9.664334 10.202568 8.963926 7.842182 8.637185 8.902275 2.549622 2.555243 0.000000 2.682991 4.647556 7.394205 4.971877 6.210293 4.689043 4.457971 5.721407 6.134935 4.008618 5.427690 6.306655 6.328749 8.531854 7.332887 7.354333 7.814301 2.179787 1.103670 6.568307 4.150531 5.740396 3.447534 4.971312 6.991010 5.832983 7.776293 6.213116 6.267127 9.005557 9.358778 8.359598 7.955195 7.993608 8.731734 3.115752 2.550920 1.790951 0.000000 2.673078 4.643651 7.445222 4.911267 6.357830 4.898365 5.218093 5.167660 6.700246 3.992839 6.260248 5.539579 5.655627 8.383103 6.305181 6.409769 6.712475 2.177532 1.103330 6.601765 4.177227 5.887855 4.430227 5.830075 7.617381 6.904310 8.013315 5.567633 5.784140 8.934429 9.199208 7.987712 6.854660 7.029070 7.510744 2.549594 3.115063 1.791189 1.789766 0.000000 0.4561546 0.3441970 0.2474935 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12246 NPrTT= 61887 LenC2= 11309 LenP2D= 36705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.92D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.966500804904 -826.013008450041 -0.046507645136 -826.228124792796 -0.215116342755 -825.346860086641 0.881264706155 -826.268196283268 -0.921336196627 -826.357150984494 -0.088954701226 -826.358241385677 -0.001090401183 -826.358388827051 -0.000147441374 -826.358417860357 -0.000029033306 -826.358420684214 -0.000002823857 -826.358345010596 0.000075673617 -826.358345755303 -0.000000744707 -826.358345568008 0.000000187295 -826.358345892247 -0.000000324238 -826.358345924308 -0.000000032061 -826.358345924913 -0.000000000605 -826.358345925096 -0.000000000183 -826.358345925109 -0.000000000013 -826.358345925148 -0.000000000039 -826.358345925 19 8.232674931982e+02 -4.948212213068e+03 1.787268256004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778736. IVT= 184278 IEndB= 184278 NGot= 2818572288 MDV= 2453118105 LenX= 2453118105 LenY= 2453063840 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.30757959e-02 4.45346486e-01 6.52273667e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010686329 0.005428297 0.012748717 -0.015422761 0.019690392 -0.038239219 0.016225037 0.001922935 -0.007460738 -0.005369599 -0.004743134 0.003838333 0.000889102 0.008951418 0.004562192 -0.002293796 -0.003814468 0.005830794 0.002403572 0.000852558 -0.002345684 -0.029849485 0.010545447 0.010658591 0.002580745 0.007899891 -0.009119601 0.001796139 -0.025784634 0.020407447 -0.005511258 0.003758627 0.007775511 0.004188140 -0.002040183 -0.011008522 0.007968182 -0.004021344 0.010371363 -0.001955324 -0.023292363 0.003634451 0.002724411 -0.001407814 -0.009831464 0.006048454 -0.002555387 0.006810728 0.012738683 -0.006341969 0.001063139 0.004484266 0.014703195 -0.006224948 0.002305755 -0.006407138 0.007390139 0.003689225 -0.001410359 -0.004032349 0.006046336 0.000613580 -0.001463184 0.000945481 -0.007174590 0.001274513 0.000681289 0.009604157 -0.000278262 -0.002305053 0.002268691 0.007408457 -0.002069452 -0.004256547 -0.005660899 -0.008308652 0.002890904 0.002430126 0.000611964 -0.000470289 0.009510109 -0.005470301 0.002027290 -0.004821027 -0.006277008 0.003591163 0.003155499 -0.013427907 0.001640362 -0.003164773 0.000879566 -0.008431037 0.000062634 0.001939177 0.004147716 -0.004432849 0.002774594 -0.001852007 -0.005883317 0.003377674 -0.001411960 0.005865217 0.006271342 -0.003175795 -0.000157680 -0.001619059 -0.000764909 -0.007763058 -0.006776593 0.002584454 -0.004090515 0.000653015 0.005720463 -0.003453438 -0.002127135 0.002882256 0.005663905 0.005874905 -0.002367865 -0.001030336 0.038239219 0.008374803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -826.380575777923 -826.380685447439 -0.000109669516 -826.380683366759 0.000002080680 -826.380910562967 -0.000227196208 -826.380910496074 0.000000066893 -826.380910872533 -0.000000376459 -826.380911013717 -0.000000141184 -826.380911058573 -0.000000044857 -826.380911059670 -0.000000001097 -826.380911059845 -0.000000000175 -826.380911059841 0.000000000005 -826.380911060 11 8.221374459956e+02 -4.920163000373e+03 1.774050376727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778736. IVT= 184278 IEndB= 184278 NGot= 2818572288 MDV= 2453118105 LenX= 2453118105 LenY= 2453063840 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 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 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 1.13241 0.85922 0.95108 0.90686 1.20616 1.01869 1.18717 0.41455 0.19751 0.39150 1.13251 0.85915 0.97201 0.86732 1.06403 1.26728 1.05016 0.38882 0.43636 0.21714 1.15928 0.83110 0.82430 0.74943 1.09757 0.89064 1.07126 0.32556 0.08805 0.32160 1.17434 0.81368 0.71891 0.64094 0.86695 0.84482 0.87685 -0.01144 0.00267 -0.04022 1.17438 0.81401 0.72855 0.63792 0.86351 0.80716 0.91560 0.05072 -0.00992 0.17818 1.17425 0.81415 0.71868 0.67928 0.89649 0.91305 0.86140 0.16703 0.14033 0.14570 1.17425 0.81418 0.72160 0.66773 0.86850 0.90787 0.90228 0.07400 0.18709 0.16680 1.17441 0.81378 0.75123 0.44335 0.84348 0.80786 0.91968 -0.04865 0.09922 -0.23863 1.17443 0.81408 0.74997 0.51986 0.88148 0.84315 0.86539 0.12254 0.14533 0.14140 1.17467 0.81371 0.80147 0.31843 0.72500 0.83812 0.85913 0.15343 0.06465 0.06810 1.17447 0.81416 0.75289 0.51967 0.89522 0.83685 0.84369 0.09821 0.15542 0.10386 1.17436 0.81399 0.74967 0.56391 0.86615 0.82465 0.93094 0.11081 0.18458 0.18089 1.17438 0.81398 0.75149 0.57345 0.86366 0.81647 0.93488 0.11498 0.13972 0.20851 1.17428 0.81440 0.73344 0.69794 0.94524 0.83710 0.89429 0.23179 0.13302 0.18536 1.17441 0.81411 0.75287 0.53654 0.86239 0.81535 0.92861 0.11160 0.15163 0.10934 1.17441 0.81409 0.75298 0.53688 0.86034 0.81979 0.92539 0.11340 0.18880 0.06620 1.17442 0.81416 0.75447 0.53795 0.87207 0.82315 0.90839 0.18098 0.20264 -0.02223 1.17444 0.81420 0.74990 0.60171 0.94782 0.75465 0.87260 0.16237 0.05127 0.09540 1.17422 0.81436 0.72609 0.68284 0.92169 0.89791 0.90046 0.21166 0.17286 0.17469 0.51301 0.22891 0.51289 0.25349 0.51155 0.26637 0.50879 0.25245 0.51147 0.27827 0.51522 0.26249 0.51554 0.28120 0.50261 0.21753 0.51372 0.21596 0.51949 0.23747 0.51176 0.29001 0.51289 0.27038 0.51249 0.23030 0.51647 0.25955 0.51659 0.26241 0.51621 0.25782 0.51285 0.25972 0.51294 0.25893 0.50745 0.28139 0.50902 0.26557 0.50854 0.25818 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265150 -0.254772 -0.358776 0.112502 -0.160105 -0.510371 -0.484297 0.434259 -0.257625 0.183280 -0.194454 -0.399950 -0.391517 -0.646859 -0.256861 -0.252284 -0.245992 -0.224361 -0.676781 0.258081 0.233625 0.222082 0.238761 0.210259 0.222296 0.203269 0.279860 0.270317 0.243039 0.198227 0.216730 0.257208 0.223981 0.220997 0.225966 0.227431 0.228129 0.211158 0.225411 0.233289 0.00000 -1.02293769e-01 1.81056714e-01 5.03259822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2600 0.4602 1.2792 1.3841 -106.4668 -100.8840 -113.4326 1.5068 -3.7283 1.5880 0.4610 6.0438 -6.5048 1.5068 -3.7283 1.5880 4.2100 41.7247 13.7946 18.7209 -16.9174 -3.1297 14.7915 -12.6292 -4.8652 -9.4139 -2386.0941 -3070.6554 -870.9787 73.2210 91.9860 192.0255 -70.2726 84.8703 1.6068 -859.6966 -527.9535 -685.8783 1.0700 14.7665 31.6735 0 -826.3809111 6.219E-9 4.803E-5 0.3427479,4.4933869,-4.8361348,1.1202507,-2.7718752,1.1806062 C01[X(C16H21N1O2)] -0.1022938 0.1810567 0.5032598 @ -0.000079648 -0.000103593 -0.000058108 -0.000030667 0.000037642 -0.000170449 0.000025626 -0.000146843 0.000106086 -0.000032603 0.000041270 0.000013408 -0.000099161 0.000169849 -0.000050058 0.000076172 -0.000132239 0.000018310 -0.000074237 0.000021592 -0.000008871 0.000038017 -0.000007129 0.000005020 0.000034830 -0.000049891 -0.000001277 0.000082103 0.000047543 0.000233594 0.000060086 -0.000022718 0.000005643 0.000004552 -0.000007579 -0.000020930 0.000025793 -0.000008036 0.000005426 -0.000000887 -0.000104306 -0.000042784 0.000024643 -0.000021402 0.000005538 -0.000008156 0.000008797 -0.000000632 -0.000002696 0.000008781 -0.000026789 0.000038826 0.000093062 0.000002879 -0.000008975 -0.000029562 0.000012338 -0.000009516 -0.000024435 -0.000015048 0.000000810 0.000014363 -0.000021924 -0.000006784 0.000007592 0.000001561 -0.000015861 0.000020070 0.000001911 0.000024342 -0.000021113 0.000018980 0.000003044 0.000033342 0.000010779 0.000002830 0.000030835 0.000010666 -0.000030214 0.000048219 0.000003566 -0.000010400 -0.000002665 0.000006915 -0.000022649 0.000007223 0.000011950 0.000008677 0.000000121 0.000014403 0.000003290 0.000046388 0.000016079 -0.000005951 0.000049071 -0.000018485 -0.000014272 0.000010817 -0.000013288 0.000004358 -0.000005025 -0.000007521 0.000003110 -0.000001812 -0.000004672 -0.000009870 -0.000012869 -0.000016300 -0.000004071 -0.000011351 -0.000007527 -0.000001481 0.000005208 -0.000005530 0.000000195 0.000008982 -0.000004317 0.000006797 0.000001801 -0.000010539 238.17669999999987 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000162321 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1028.inp" -scrdir="/scratch/" chk=000162321-Freq.chk nprocshared=12 mem=21GB #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 000162321 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000089 0.067044 0.017147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.509008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1497.5942531637 232 540 232 70 70 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 40 40 40 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319812 0.000000 4.948868 4.286798 0.000000 2.440851 2.490619 2.542730 0.000000 3.737779 2.882812 1.480202 1.589580 0.000000 2.775715 3.712008 3.079439 1.550860 2.532655 0.000000 3.112603 3.985612 3.781694 2.572261 3.028932 1.545265 0.000000 3.191571 3.227605 2.946643 1.548888 2.564402 2.586702 3.959996 0.000000 4.072577 3.336542 2.448126 2.556646 1.521815 2.883360 2.532107 3.909530 0.000000 1.395821 1.255558 3.850387 1.540952 2.532265 2.564663 3.032967 2.475164 3.074379 0.000000 3.848182 3.834176 3.369777 2.899239 2.537777 2.548310 1.515936 4.403668 1.360175 3.289954 0.000000 3.745216 3.143491 3.692911 2.574910 3.227052 3.902247 5.131122 1.422058 4.642019 2.897929 5.362922 0.000000 4.104740 4.602561 3.441155 2.591684 3.557815 2.930129 4.469115 1.417264 4.833533 3.706558 5.158112 2.435336 0.000000 5.946560 4.931580 1.472900 3.570889 2.535535 4.391973 5.220737 3.449734 3.641987 4.737595 4.746278 3.721754 3.878532 0.000000 4.931926 4.465095 4.655652 3.880916 4.493119 5.046920 6.397673 2.466655 5.966592 4.255820 6.705781 1.411461 2.818182 4.356570 0.000000 5.212138 5.590944 4.457158 3.892419 4.736195 4.339425 5.880750 2.463079 6.117189 4.844322 6.543828 2.814459 1.413711 4.489103 2.437557 0.000000 5.568108 5.544392 4.987414 4.406127 5.128238 5.231794 6.722127 2.858016 6.608114 5.074812 7.220882 2.450623 2.453125 4.711314 1.414125 1.412490 0.000000 1.496271 2.728943 6.271999 3.822150 4.949301 4.248696 4.338737 4.450403 5.148414 2.451670 4.918432 4.658890 5.421600 7.176010 5.739740 6.376902 6.522786 0.000000 2.424446 4.220285 7.363510 4.849725 6.141602 4.881274 4.912600 5.388754 6.277147 3.721958 5.791981 5.751599 6.080487 8.360218 6.691503 6.978791 7.260226 1.525229 0.000000 4.005625 2.499308 2.126828 2.187943 1.108973 3.473497 3.955239 2.820530 2.149817 2.632512 3.337404 2.960713 4.020670 2.571559 4.204246 5.007747 5.092352 4.993824 6.344433 0.000000 2.596138 4.134267 4.035232 2.199419 3.511935 1.103520 2.183482 2.799765 3.939169 2.884815 3.481444 4.101771 2.863638 5.239244 5.099882 4.169808 5.136216 4.015860 4.347977 4.343858 0.000000 3.847682 4.547244 2.639140 2.143926 2.672566 1.107005 2.174279 2.818906 3.116718 3.486152 2.924957 4.201885 2.779686 3.941845 5.195850 4.130377 5.175659 5.333875 5.949826 3.716467 1.791508 0.000000 2.582095 3.815375 4.685543 2.993012 3.698530 2.186705 1.109192 4.359449 3.187109 2.902075 2.151637 5.404511 4.975516 6.067915 6.692068 6.351981 7.105787 3.565342 3.996503 4.448518 2.423188 3.077217 0.000000 4.041672 5.093164 4.351929 3.508827 3.894346 2.183197 1.108685 4.756033 3.309828 4.108827 2.158391 6.031049 5.001941 5.819997 7.221354 6.387422 7.381975 5.235002 5.583870 4.902899 2.601120 2.421263 1.767496 0.000000 4.981476 3.860823 2.932428 3.533082 2.235920 3.977801 3.528975 4.772719 1.098084 3.902432 2.137110 5.312898 5.745804 3.838065 6.601967 6.955508 7.335136 5.905211 7.114497 2.467381 5.037084 4.130754 4.115778 4.212765 0.000000 4.643651 4.612967 4.283022 3.984293 3.529827 3.546163 2.242785 5.499596 2.128745 4.203611 1.099395 6.425009 6.242517 5.615623 7.782032 7.632907 8.319534 5.531722 6.320890 4.224457 4.391426 3.878904 2.632652 2.530528 2.457232 0.000000 5.510106 4.975425 1.024083 3.209802 2.096024 3.345759 3.738018 3.832512 2.427116 4.500869 3.174893 4.692132 4.182030 2.110807 5.657421 5.240691 5.901368 6.851453 7.877410 2.863120 4.361995 2.744839 4.751936 4.100456 2.782314 3.921242 0.000000 3.643240 2.427634 3.945200 2.768658 3.176552 4.267437 5.247312 2.183196 4.445127 2.622990 5.263631 1.096241 3.432372 3.964618 2.170010 3.910644 3.438352 4.322133 5.601023 2.597912 4.581494 4.719676 5.412497 6.252478 4.977159 6.254059 4.926381 0.000000 4.291629 5.113514 3.516993 2.806158 3.760180 2.535752 4.037643 2.181655 4.803753 4.061349 4.895733 3.433373 1.092890 4.221001 3.910876 2.164875 3.433968 5.704138 6.202815 4.471146 2.382653 2.146059 4.635022 4.352922 5.778743 5.926180 4.025944 4.347078 0.000000 6.409721 5.025382 2.180035 4.168295 2.878262 5.125678 5.750573 4.209245 3.751976 5.093338 5.014005 4.242205 4.852793 1.116165 4.910924 5.445535 5.479306 7.509248 8.805623 2.576554 6.041961 4.799634 6.541630 6.414504 3.637987 5.767492 2.642075 4.215714 5.258906 0.000000 6.830664 5.993265 2.113050 4.404156 3.457630 4.976522 5.827732 4.181618 4.424730 5.700293 5.413732 4.553359 4.276331 1.105063 4.985673 4.731055 5.073178 8.128865 9.237439 3.648356 5.783154 4.310628 6.766777 6.263410 4.597771 6.231011 2.379986 4.940856 4.471812 1.797842 0.000000 5.714123 4.719399 2.121145 3.467429 2.833183 4.488749 5.542925 2.904704 4.204660 4.541531 5.273454 2.894589 3.326127 1.103463 3.325441 3.704658 3.712541 6.889020 8.063592 2.682781 5.171154 4.153422 6.281073 6.227100 4.531742 6.237669 2.990906 3.254899 3.917476 1.793713 1.780471 0.000000 5.606825 4.862520 5.454028 4.747508 5.228640 6.022697 7.299598 3.454258 6.674809 4.901062 7.502944 2.173278 3.914285 4.977293 1.096146 3.434180 2.180705 6.205619 7.210906 4.741214 6.097393 6.224328 7.534055 8.179602 7.202597 8.551154 6.472532 2.489905 5.007013 5.346507 5.629621 3.915493 0.000000 6.044092 6.621063 5.148259 4.764861 5.597397 4.944213 6.479450 3.450184 6.913168 5.795017 7.243813 3.910682 2.174651 5.180328 3.433934 1.096263 2.178344 7.232516 7.684271 5.971970 4.672045 4.585993 6.991204 6.832963 7.772379 8.308364 5.811828 5.006886 2.482688 6.198582 5.219952 4.478812 4.344961 0.000000 6.581302 6.547643 5.951823 5.501982 6.180753 6.295191 7.799280 3.953930 7.674041 6.132970 8.308641 3.445322 3.447351 5.521846 2.184208 2.182412 1.095916 7.456094 8.130644 6.096676 6.149277 6.191974 8.178738 8.428538 8.369360 9.407052 6.847574 4.343775 4.337586 6.252408 5.766069 4.491986 2.518757 2.515170 0.000000 2.118762 2.669184 6.490160 4.101022 5.192533 4.829746 5.151354 4.416846 5.620788 2.697516 5.626733 4.289954 5.450125 7.194802 5.227591 6.217675 6.129045 1.105139 2.201028 5.034995 4.615372 5.854493 4.507752 6.109099 6.315572 6.317580 7.192656 3.853093 5.927083 7.480794 8.181564 6.767567 5.531282 7.129593 6.986991 0.000000 2.121630 2.666373 6.420625 4.162468 4.999841 4.606924 4.369911 5.043642 4.922809 2.709802 4.672931 5.234345 6.136296 7.356979 6.422049 7.178800 7.311198 1.105081 2.202652 4.980682 4.581934 5.695725 3.537872 5.286855 5.534237 5.116318 6.916697 4.729817 6.389659 7.555346 8.349877 7.192482 6.840995 8.073581 8.278024 1.789065 0.000000 3.397932 4.860871 8.336840 5.835621 7.057015 5.956194 5.908525 6.345395 7.145505 4.584309 6.684260 6.555191 7.088246 9.286392 7.439423 7.915940 8.082260 2.165919 1.105430 7.157433 5.452240 7.034953 4.941983 6.580760 7.905434 7.131140 8.866643 6.298704 7.268551 9.664333 10.202568 8.963926 7.842181 8.637185 8.902275 2.549622 2.555242 0.000000 2.682991 4.647556 7.394205 4.971877 6.210293 4.689042 4.457970 5.721407 6.134935 4.008618 5.427689 6.306655 6.328749 8.531853 7.332887 7.354333 7.814301 2.179787 1.103670 6.568307 4.150531 5.740396 3.447534 4.971312 6.991009 5.832983 7.776293 6.213116 6.267127 9.005556 9.358778 8.359598 7.955195 7.993608 8.731733 3.115752 2.550919 1.790951 0.000000 2.673079 4.643652 7.445223 4.911268 6.357830 4.898365 5.218093 5.167661 6.700247 3.992839 6.260248 5.539579 5.655627 8.383104 6.305181 6.409770 6.712475 2.177532 1.103330 6.601765 4.177228 5.887856 4.430227 5.830075 7.617382 6.904310 8.013316 5.567633 5.784140 8.934429 9.199209 7.987713 6.854660 7.029071 7.510744 2.549595 3.115063 1.791189 1.789766 0.000000 C16H21NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,14,18,17,15,16,11,7,12,13,9,6,8,5,10,4,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,15.3,18.1/rA:40OO1NCCCCC3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s6;s4;s5;s1s2s4;s7s9;s8;s8;s3;s12;s13;s15s16;s1;s18;s5;s6;s6;s7;s7;s9;s11;s3;s12;s13;s14;s14;s14;s15;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4561546 0.3441970 0.2474935 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= 12246 NPrTT= 61887 LenC2= 11309 LenP2D= 36705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.92D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.013961447947 -826.028649315973 -0.014687868026 -826.231578924657 -0.202929608684 -825.499941870516 0.731637054141 -826.312968245537 -0.813026375020 -826.378586436714 -0.065618191178 -826.380779581814 -0.002193145100 -826.380886516613 -0.000106934799 -826.380917783023 -0.000031266411 -826.380922792772 -0.000005009749 -826.380909079572 0.000013713200 -826.380909441188 -0.000000361616 -826.380909318277 0.000000122911 -826.380909679841 -0.000000361564 -826.380909712010 -0.000000032169 -826.380909713176 -0.000000001166 -826.380909713355 -0.000000000180 -826.380909713427 -0.000000000071 -826.380909713 18 8.221374810755e+02 -4.920162589721e+03 1.774049945768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371779124. IVT= 184666 IEndB= 184666 NGot= 2818572288 MDV= 2453117717 LenX= 2453117717 LenY= 2453063452 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= 27028 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606144. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.82D+02 5.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.04D+02 2.92D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.75D-01 4.34D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.01D-04 7.03D-04. 66 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.00D-08 8.63D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D-12 8.92D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 8.47D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.453 21.229 172.095 4.835 1.586 162.359 330.402 49.331 268.345 11.053 8.357 348.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3156.900S Mon Sep 4 11:29:26 2017 -18.79820 -18.75215 -13.97618 -10.01818 -9.95228 -9.92824 -9.92316 -9.91180 -9.90340 -9.89995 -9.89967 -9.89939 -9.89816 -9.89647 -9.89452 -9.89383 -9.89356 -9.89336 -9.88781 -0.99988 -0.92109 -0.81988 -0.77348 -0.74737 -0.70669 -0.69251 -0.66879 -0.66198 -0.64744 -0.60356 -0.57782 -0.56000 -0.54961 -0.53105 -0.52245 -0.49871 -0.47184 -0.46347 -0.44142 -0.43102 -0.41620 -0.40903 -0.40399 -0.39398 -0.39017 -0.38486 -0.37930 -0.37291 -0.36556 -0.36132 -0.35473 -0.34891 -0.34550 -0.34016 -0.33042 -0.32149 -0.31143 -0.30974 -0.30823 -0.30160 -0.29652 -0.28822 -0.27178 -0.26974 -0.25091 -0.22329 -0.21919 -0.21506 -0.20908 -0.16095 -0.04594 -0.03209 -0.02347 -0.01581 0.05349 0.08120 0.08716 0.09558 0.09747 0.10610 0.10864 0.11458 0.12042 0.12486 0.13085 0.13592 0.14214 0.14860 0.15323 0.15395 0.16047 0.16201 0.16668 0.17006 0.17518 0.18235 0.18320 0.18687 0.19088 0.19350 0.20099 0.20282 0.20812 0.21195 0.22643 0.23161 0.23662 0.24453 0.24953 0.26140 0.26831 0.27072 0.27453 0.27827 0.28552 0.28976 0.29236 0.29637 0.30585 0.31497 0.31815 0.32569 0.33926 0.35015 0.35600 0.36146 0.36815 0.37483 0.38210 0.38573 0.38706 0.39256 0.40453 0.40979 0.42139 0.43034 0.43286 0.43694 0.43859 0.44155 0.45120 0.45760 0.46817 0.47662 0.48524 0.48906 0.50725 0.51975 0.52727 0.54277 0.55423 0.56503 0.59324 0.59677 0.60042 0.61232 0.62767 0.63536 0.64776 0.66327 0.68084 0.68996 0.69737 0.72177 0.76022 0.78135 0.79226 0.80910 0.81622 0.83203 0.84269 0.86826 0.87491 0.88984 0.90044 0.92575 0.93709 0.94183 0.95232 0.96385 0.97322 0.98784 1.00352 1.01117 1.04063 1.04796 1.06048 1.07216 1.08183 1.09093 1.09994 1.10202 1.11342 1.12617 1.14176 1.15497 1.17012 1.17637 1.20634 1.21707 1.22508 1.26813 1.27835 1.31635 1.35411 1.38420 1.41648 1.44679 1.50964 1.54351 1.56834 1.75413 1.82192 22.32153 22.45894 22.49930 22.50375 22.55991 22.57085 22.59700 22.61261 22.62352 22.63904 22.67254 22.69256 22.70550 22.72982 22.76604 22.79565 31.53553 41.53806 41.60015 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.265058 -0.254627 -0.358826 0.112438 -0.159922 -0.510534 -0.484224 0.434209 -0.257695 0.183026 -0.194355 -0.399704 -0.391572 -0.646860 -0.256939 -0.252199 -0.246007 -0.224338 -0.676727 0.258060 0.233650 0.222109 0.238765 0.210247 0.222292 0.203237 0.279863 0.270160 0.243023 0.198213 0.216726 0.257195 0.224021 0.220972 0.225964 0.227413 0.228150 0.211169 0.225405 0.233280 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 O O N C C C C C C C C C C C C C C C C -0.265058 -0.254627 -0.078964 0.112438 0.098139 -0.054776 -0.035212 0.434209 -0.035403 0.183026 0.008882 -0.129544 -0.148549 0.025274 -0.032919 -0.031227 -0.020044 0.231225 -0.006872 0.00000 2.11911199e-01 1.20816848e-01 4.86839812e-01 2.04452901e+02 2.12285800e+01 1.72094691e+02 4.83487638e+00 1.58649604e+00 1.62359305e+02 -11.0592 -7.6973 -0.0005 0.0002 0.0006 8.7546 26.2852 35.4273 61.8811 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1772 35.3039 61.8711 62.8912 73.4879 99.4004 110.2339 111.0928 151.6863 164.5576 168.0962 202.4315 237.5234 245.2033 262.0881 268.4283 299.2540 311.7842 336.0259 346.9686 380.7312 405.2453 431.3316 478.1505 514.4942 529.5645 564.5847 587.9536 617.5733 659.9601 690.5645 703.6459 707.5362 722.3711 771.6071 786.3681 799.1318 817.7248 854.5304 868.2873 901.4087 906.1047 933.5239 966.0944 967.9583 975.4687 980.6430 984.2043 991.1463 995.8463 1021.6098 1034.0245 1056.7066 1072.4102 1079.7993 1108.1845 1111.6187 1115.0386 1130.5099 1135.6896 1140.6446 1169.1747 1172.5996 1186.7030 1200.7017 1208.5677 1215.1302 1248.5641 1253.3265 1291.7352 1320.0167 1322.5062 1328.9179 1345.5092 1354.1108 1376.3689 1379.4742 1399.3161 1432.7993 1437.1638 1443.8814 1454.9505 1462.0896 1463.0669 1467.9454 1473.9532 1484.4239 1486.7033 1496.6499 1587.8269 1602.3046 1611.0095 1662.4190 2890.1302 2969.0284 2982.3729 2990.4729 2994.5863 3009.0944 3013.1667 3028.1489 3067.2080 3068.8995 3082.3659 3090.9757 3093.1534 3106.1204 3119.1610 3126.3682 3127.7587 3140.5058 3156.0493 3172.8776 3506.6652 3.3658 3.6757 3.3706 2.7554 3.8311 3.5927 2.6077 3.0756 3.7661 1.9683 1.4387 2.8295 2.4663 2.9822 2.3407 3.8792 3.0155 2.7253 3.3084 4.2072 3.4297 2.8618 3.2795 2.5961 2.6063 2.7653 4.0264 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