Gaussian 09 GINC-KIMIK2028 CBGUSER 000048723 EM64L-G09RevD.01 12-May-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 220.13999999999993 0 1 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1040.inp" -scrdir="/scratch/" chk=000048723.chk nprocshared=4 mem=7GB #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 000048723 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 12 13 17 12 17 36 13 17 37 7 9 12 13 8 18 19 10 11 20 14 21 22 15 23 24 16 25 26 27 28 29 30 31 32 33 34 35 1.2307 1.2307 1.2322 1.3868 1.3897 1.0161 1.3869 1.3897 1.0162 1.5356 1.5391 1.5255 1.5254 1.5451 1.0935 1.0985 1.5451 1.5441 1.0976 1.5121 1.0977 1.0975 1.5219 1.096 1.0973 1.5223 1.0873 1.093 1.0917 1.0928 1.0973 1.0931 1.0956 1.0932 1.0948 1.0952 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 18 7 7 7 10 10 11 6 6 6 14 14 21 8 8 8 15 15 23 8 8 8 16 16 25 1 1 4 2 2 5 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 36 36 17 37 37 9 12 13 12 13 13 8 18 19 18 19 19 10 11 20 11 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 4 6 6 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 126.9195 116.5311 116.3277 126.9136 116.5416 116.3266 109.2963 109.5237 109.5185 107.0264 107.0242 114.3089 114.0403 110.0003 109.9685 106.768 109.1108 106.6521 108.8057 113.4749 108.3452 113.4769 105.5226 106.7765 110.9654 110.6721 110.6441 108.8896 109.3232 106.2154 114.0322 109.7168 109.3552 108.9747 108.6859 105.7417 115.1303 110.2252 111.6616 100.3844 107.6289 111.2943 122.3117 122.8753 114.7136 122.2938 122.8861 114.7198 114.0744 113.372 108.2583 109.5715 105.5938 105.2867 112.2346 109.3991 112.0705 106.8321 108.815 107.2356 111.1095 110.3105 111.3646 108.081 108.3892 107.4492 122.4187 122.4137 115.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 36 36 12 12 36 36 17 17 37 37 13 13 37 37 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 18 18 18 19 19 19 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 18 19 8 18 19 8 18 19 14 21 22 14 21 22 14 21 22 1 4 1 4 1 4 2 5 2 5 2 5 10 11 20 10 11 20 10 11 20 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -169.2291 14.3005 5.1289 -171.3415 179.7261 2.1437 5.3581 -172.2243 169.28 -14.2649 -5.1233 171.3318 -179.7468 -2.1643 -5.3331 172.2495 -178.8339 61.2632 -55.9116 64.2096 -55.6933 -172.8681 -61.8829 178.2142 61.0394 -57.1846 -178.1908 64.3512 61.3401 -59.666 -177.1241 -175.702 63.2918 -54.1662 30.935 -152.6169 -87.4419 89.0061 154.2435 -29.3085 -30.9642 152.6042 87.4087 -89.0229 -154.2755 29.2929 175.3932 -57.2546 61.1401 -62.9018 64.4504 -177.1549 52.005 179.3572 -62.2482 64.6064 -172.8469 -57.2934 -62.7447 59.8021 175.3555 -179.3112 -56.7645 58.789 177.5661 64.9222 -59.3247 -57.5585 -170.2024 65.5507 58.2701 -54.3739 -178.6207 -59.2648 67.0892 -176.4864 62.7863 -170.8596 -54.4353 178.4283 -55.2177 61.2067 -65.6586 175.9422 57.1423 171.3896 52.9904 -65.8095 56.6092 -61.79 179.4102 -52.8347 -172.678 68.105 65.471 -54.3723 -173.5893 -178.0653 62.0915 -57.1255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9517 LenP2D= 31527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00236 0.00252 0.00260 0.00419 0.00468 0.00481 0.00606 0.00712 0.01124 0.01775 0.01846 0.01852 0.01950 0.02687 0.03212 0.03250 0.03260 0.03410 0.03577 0.04281 0.04525 0.04677 0.04706 0.04750 0.04818 0.05100 0.05393 0.05462 0.05524 0.05543 0.05596 0.05616 0.05850 0.06488 0.08371 0.08435 0.08709 0.08860 0.08958 0.12390 0.12521 0.12568 0.12804 0.14207 0.15568 0.15784 0.15970 0.15997 0.16000 0.16000 0.16005 0.16021 0.16032 0.16075 0.16100 0.17333 0.17752 0.18879 0.22067 0.22531 0.23024 0.23166 0.23526 0.24640 0.24924 0.25038 0.26166 0.26856 0.28209 0.28423 0.28961 0.29615 0.29860 0.30142 0.31033 0.33160 0.33720 0.33919 0.33940 0.33956 0.34001 0.34038 0.34113 0.34183 0.34216 0.34267 0.34356 0.34395 0.34451 0.34476 0.34493 0.34655 0.35558 0.36012 0.41817 0.43975 0.44961 0.44980 0.45614 0.47094 0.48441 0.86363 0.90095 0.90714 RFO step: Lambda=-2.13510896D-07. 1 2 3 0.00146017 0.00000138 0.00000000 0.00000087 0.00000028 0.00000028 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 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 2.37780 2.37752 2.37325 2.66860 2.65449 1.93786 2.66335 2.65752 1.93792 2.95114 3.01689 2.90336 2.90549 2.93905 2.08716 2.09106 2.94749 2.93627 2.09885 2.91104 2.09521 2.09077 2.92270 2.09222 2.09596 2.91800 2.09746 2.09330 2.08398 2.08472 2.08902 2.08820 2.08902 2.08861 2.09144 2.08902 2.08789 2.22436 2.03756 2.01822 2.22494 2.04007 2.01811 1.91671 1.93795 1.93237 1.85959 1.81348 1.99714 2.05012 1.85765 1.87072 1.91494 1.88254 1.88153 1.90560 1.97601 1.87803 1.97098 1.85080 1.87559 2.01676 1.89468 1.84431 1.91267 1.92065 1.86836 2.01837 1.89735 1.88838 1.90031 1.90504 1.84681 1.98965 1.90364 1.91877 1.88102 1.91849 1.84634 2.08421 2.15510 2.04156 2.09020 2.14374 2.04739 1.95665 1.94955 1.90374 1.88318 1.88964 1.87857 1.95581 1.92805 1.94784 1.87470 1.87772 1.87615 1.94003 1.93526 1.94878 1.88125 1.87953 1.87600 2.14636 2.14422 1.99251 -3.01824 0.19377 0.03530 -3.03588 3.10607 -0.02126 0.05169 -3.07564 3.10396 -0.10124 -0.02429 3.05369 3.12684 -0.02899 -0.02794 3.09941 -2.83762 1.29268 -0.71697 1.39343 -0.75945 -2.76910 -0.84503 -2.99791 1.27562 -0.96476 -3.12089 1.16311 1.13556 -1.02057 -3.01974 -3.03233 1.09472 -0.90445 0.71390 -2.50124 -1.37269 1.69535 2.91693 -0.29820 -0.74356 2.46375 1.31320 -1.76267 -2.94950 0.25782 3.07454 -0.99675 1.07320 -1.08512 1.12678 -3.08646 0.96002 -3.11127 -1.04132 1.20620 -2.93391 -0.93605 -1.00857 1.13452 3.13238 -3.05813 -0.91504 1.08281 3.13706 1.03402 -0.98307 -0.96923 -3.07226 1.19383 1.06570 -1.03734 -3.05443 -1.00990 1.10621 -3.10253 1.13675 -3.03032 -0.95588 -3.09640 -0.98029 1.09415 -1.04065 -3.13033 1.06659 3.10102 1.01134 -1.07492 1.09275 -0.99693 -3.08319 -0.94265 -3.03501 1.15663 1.17300 -0.91936 -3.01091 -3.10586 1.08496 -1.00658 -0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00014 0.00002 0.00001 -0.00005 0.00006 -0.00003 -0.00006 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00007 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00008 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00014 -0.00002 -0.00012 -0.00004 -0.00002 -0.00001 -0.00002 0.00007 0.00000 -0.00005 -0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00006 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00007 -0.00012 0.00017 -0.00006 -0.00004 -0.00009 0.00015 -0.00008 0.00004 -0.00004 0.00002 0.00001 0.00003 -0.00009 0.00004 0.00000 0.00001 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0.00003 0.00003 -0.00008 0.00000 -0.00001 0.00004 -0.00008 -0.00004 -0.00011 0.00005 0.00013 0.00007 0.00002 -0.00010 0.00006 0.00065 0.00042 0.00050 0.00027 -0.00041 0.00040 -0.00027 0.00054 0.00118 0.00126 0.00021 0.00029 -0.00050 -0.00130 0.00046 -0.00035 0.00010 -0.00009 0.00006 0.00033 0.00014 0.00029 0.00027 0.00009 0.00023 0.00050 0.00032 0.00033 0.00033 0.00016 0.00016 0.00038 0.00020 0.00021 -0.00077 -0.00052 -0.00059 -0.00034 -0.00069 -0.00045 -0.00018 -0.00027 -0.00014 -0.00023 -0.00019 -0.00028 -0.00068 -0.00077 -0.00055 -0.00051 -0.00060 -0.00038 -0.00064 -0.00072 -0.00050 0.00058 0.00060 0.00060 0.00074 0.00077 0.00076 0.00054 0.00056 0.00056 -0.00044 -0.00050 -0.00031 -0.00071 -0.00078 -0.00058 -0.00062 -0.00068 -0.00049 0.00020 -0.00010 0.00007 0.00052 0.00022 0.00039 0.00019 -0.00011 0.00006 -0.00210 -0.00214 -0.00215 -0.00203 -0.00207 -0.00208 -0.00226 -0.00230 -0.00231 0.00044 0.00045 0.00047 0.00043 0.00045 0.00047 0.00026 0.00028 0.00030 -0.00009 -0.00005 0.00000 0.00012 -0.00004 -0.00002 -0.00003 0.00002 -0.00001 -0.00007 -0.00069 0.00006 0.00021 -0.00005 0.00004 -0.00002 -0.00008 -0.00004 -0.00001 0.00008 0.00003 0.00005 0.00000 -0.00002 -0.00003 0.00002 0.00005 0.00004 0.00000 0.00003 -0.00005 -0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00005 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00009 0.00002 -0.00005 0.00004 0.00009 0.00000 0.00004 0.00017 -0.00015 0.00010 -0.00009 -0.00009 -0.00023 0.00000 -0.00001 0.00014 -0.00005 0.00016 -0.00012 0.00030 0.00010 0.00010 -0.00018 -0.00022 -0.00004 -0.00006 -0.00011 0.00008 0.00006 0.00008 0.00016 -0.00009 0.00010 -0.00013 -0.00001 -0.00005 0.00007 0.00005 -0.00008 0.00012 -0.00008 -0.00005 0.00007 -0.00010 0.00005 -0.00012 0.00001 0.00010 0.00003 0.00000 -0.00005 0.00000 0.00000 0.00003 -0.00006 -0.00004 -0.00009 0.00004 0.00012 0.00005 0.00002 -0.00008 0.00005 0.00087 0.00029 0.00069 0.00011 -0.00041 0.00052 -0.00024 0.00069 0.00108 0.00100 0.00026 0.00018 -0.00029 -0.00122 0.00052 -0.00040 0.00083 0.00053 0.00062 0.00082 0.00052 0.00061 0.00085 0.00055 0.00064 0.00155 0.00127 0.00133 0.00155 0.00127 0.00133 0.00161 0.00133 0.00139 -0.00105 -0.00045 -0.00098 -0.00038 -0.00111 -0.00051 -0.00015 -0.00008 -0.00024 -0.00016 -0.00014 -0.00006 -0.00176 -0.00177 -0.00158 -0.00141 -0.00142 -0.00124 -0.00151 -0.00152 -0.00134 0.00071 0.00073 0.00074 0.00079 0.00082 0.00083 0.00056 0.00058 0.00059 -0.00181 -0.00168 -0.00163 -0.00201 -0.00188 -0.00183 -0.00189 -0.00177 -0.00171 -0.00001 -0.00020 -0.00010 0.00038 0.00019 0.00029 0.00007 -0.00011 -0.00002 -0.00166 -0.00167 -0.00168 -0.00161 -0.00162 -0.00163 -0.00178 -0.00179 -0.00180 0.00047 0.00049 0.00051 0.00037 0.00038 0.00041 0.00023 0.00025 0.00027 2.37771 2.37746 2.37325 2.66871 2.65445 1.93784 2.66332 2.65754 1.93792 2.95107 3.01620 2.90342 2.90570 2.93900 2.08719 2.09104 2.94740 2.93623 2.09885 2.91112 2.09524 2.09082 2.92269 2.09220 2.09593 2.91803 2.09750 2.09334 2.08398 2.08475 2.08898 2.08819 2.08900 2.08861 2.09140 2.08898 2.08784 2.22433 2.03758 2.01821 2.22495 2.04007 2.01810 1.91662 1.93798 1.93231 1.85963 1.81356 1.99714 2.05016 1.85782 1.87057 1.91505 1.88245 1.88144 1.90537 1.97601 1.87802 1.97112 1.85076 1.87574 2.01664 1.89498 1.84442 1.91277 1.92047 1.86814 2.01833 1.89729 1.88826 1.90039 1.90510 1.84689 1.98981 1.90355 1.91887 1.88089 1.91847 1.84630 2.08428 2.15516 2.04147 2.09032 2.14366 2.04734 1.95672 1.94945 1.90378 1.88306 1.88964 1.87868 1.95583 1.92805 1.94779 1.87470 1.87771 1.87618 1.93998 1.93522 1.94868 1.88129 1.87965 1.87605 2.14638 2.14414 1.99256 -3.01738 0.19406 0.03599 -3.03577 3.10566 -0.02074 0.05146 -3.07494 3.10504 -0.10024 -0.02404 3.05386 3.12656 -0.03021 -0.02742 3.09900 -2.83679 1.29321 -0.71635 1.39426 -0.75893 -2.76849 -0.84418 -2.99736 1.27626 -0.96321 -3.11963 1.16444 1.13712 -1.01930 -3.01841 -3.03072 1.09605 -0.90306 0.71285 -2.50169 -1.37367 1.69498 2.91582 -0.29871 -0.74371 2.46368 1.31297 -1.76283 -2.94963 0.25776 3.07278 -0.99851 1.07162 -1.08653 1.12536 -3.08770 0.95851 -3.11279 -1.04266 1.20690 -2.93318 -0.93531 -1.00777 1.13534 3.13320 -3.05757 -0.91446 1.08341 3.13526 1.03235 -0.98469 -0.97124 -3.07415 1.19200 1.06381 -1.03910 -3.05614 -1.00992 1.10601 -3.10264 1.13713 -3.03013 -0.95560 -3.09633 -0.98040 1.09413 -1.04231 -3.13199 1.06491 3.09941 1.00972 -1.07655 1.09097 -0.99872 -3.08500 -0.94218 -3.03452 1.15714 1.17337 -0.91898 -3.01050 -3.10563 1.08521 -1.00631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000020 0.006891 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.223274e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 12 13 17 12 17 36 13 17 37 7 9 12 13 8 18 19 10 11 20 14 21 22 15 23 24 16 25 26 27 28 29 30 31 32 33 34 35 1.2583 1.2581 1.2559 1.4122 1.4047 1.0255 1.4094 1.4063 1.0255 1.5617 1.5965 1.5364 1.5375 1.5553 1.1045 1.1065 1.5597 1.5538 1.1107 1.5405 1.1087 1.1064 1.5466 1.1072 1.1091 1.5441 1.1099 1.1077 1.1028 1.1032 1.1055 1.105 1.1055 1.1052 1.1067 1.1055 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 17 13 13 17 7 7 7 9 9 12 6 6 6 8 8 18 7 7 7 10 10 11 6 6 6 14 14 21 8 8 8 15 15 23 8 8 8 16 16 25 1 1 4 2 2 5 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 36 36 17 37 37 9 12 13 12 13 13 8 18 19 18 19 19 10 11 20 11 20 20 14 21 22 21 22 22 15 23 24 23 24 24 16 25 26 25 26 26 4 6 6 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 127.4466 116.7434 115.6353 127.4794 116.8873 115.6292 109.8195 111.0366 110.7164 106.5468 103.9047 114.4278 117.4634 106.4354 107.1842 109.7182 107.8619 107.8038 109.1829 113.2172 107.6034 112.9291 106.0431 107.4631 115.5521 108.5574 105.6713 109.5879 110.045 107.0493 115.644 108.7102 108.196 108.8799 109.1506 105.8144 113.9984 109.0704 109.9376 107.7745 109.9213 105.7876 119.4166 123.4784 116.9727 119.7596 122.8271 117.3069 112.1078 111.7012 109.076 107.8985 108.2681 107.6343 112.0594 110.4691 111.6032 107.4124 107.5852 107.4953 111.1558 110.8824 111.6568 107.7878 107.6892 107.4869 122.9774 122.8547 114.1626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 36 36 12 12 36 36 17 17 37 37 13 13 37 37 9 9 9 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 9 9 13 13 7 7 9 9 12 12 6 6 6 18 18 18 19 19 19 7 7 7 11 11 11 20 20 20 7 7 7 10 10 10 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 18 19 8 18 19 8 18 19 14 21 22 14 21 22 14 21 22 1 4 1 4 1 4 2 5 2 5 2 5 10 11 20 10 11 20 10 11 20 15 23 24 15 23 24 15 23 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -172.9327 11.1019 2.0224 -173.9429 177.9648 -1.2179 2.9618 -176.2209 177.8439 -5.8009 -1.392 174.9633 179.155 -1.6612 -1.6009 177.5829 -162.5839 74.0652 -41.0794 79.8379 -43.513 -158.6576 -48.4167 -171.7676 73.0878 -55.2769 -178.8141 66.6416 65.063 -58.4742 -173.0186 -173.7398 62.723 -51.8213 40.9034 -143.3104 -78.6496 97.1366 167.1279 -17.0859 -42.6029 141.1627 75.2411 -100.9934 -168.9936 14.7719 176.1581 -57.1094 61.4897 -62.1726 64.5599 -176.841 55.0051 -178.2624 -59.6633 69.1099 -168.1005 -53.6317 -57.7865 65.0031 179.4719 -175.2178 -52.4282 62.0406 179.7404 59.2452 -56.3256 -55.5325 -176.0278 68.4015 61.0602 -59.4351 -175.0058 -57.8631 63.3813 -177.7621 65.131 -173.6246 -54.768 -177.4106 -56.1662 62.6904 -59.625 -179.3545 61.1112 177.6752 57.9457 -61.5886 62.6099 -57.1196 -176.6539 -54.0097 -173.8933 66.27 67.208 -52.6755 -172.5122 -177.9525 62.1639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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 O 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0.97520 0.83889 1.04460 1.04239 1.30925 0.24675 0.32732 0.43432 1.15912 0.83101 0.82990 0.71786 1.03193 1.11611 1.00246 0.12003 0.36741 0.18424 1.15913 0.83105 0.83292 0.70462 1.04319 1.11606 0.99138 0.18092 0.36082 0.14150 1.17424 0.81380 0.72575 0.54350 0.91176 0.87759 0.85193 0.04915 -0.01521 -0.06791 1.17423 0.81409 0.71741 0.70525 0.83515 0.90114 0.95007 0.07687 0.16018 0.22646 1.17430 0.81405 0.72081 0.57604 0.87250 0.86060 0.89452 0.00268 0.01607 0.05993 1.17425 0.81408 0.72568 0.63525 0.91639 0.83822 0.92389 0.17356 0.07636 0.16572 1.17426 0.81419 0.72270 0.64603 0.86889 0.91681 0.88942 0.09667 0.17288 0.14146 1.17422 0.81414 0.72495 0.62032 0.90578 0.87331 0.90786 0.15869 0.06185 0.15916 1.17447 0.81382 0.78696 0.28517 0.81763 0.78021 0.90808 0.00583 0.18413 0.12905 1.17449 0.81390 0.79019 0.24093 0.81961 0.77002 0.91531 0.09421 0.15577 0.09418 1.17417 0.81431 0.72323 0.69741 0.92369 0.91442 0.90255 0.20471 0.20976 0.17003 1.17420 0.81436 0.72501 0.67822 0.91210 0.91576 0.90178 0.20785 0.23006 0.17257 1.17420 0.81428 0.72241 0.69494 0.91880 0.88836 0.91979 0.23012 0.15978 0.22342 1.17439 0.81441 0.79469 0.10776 0.86168 0.81299 0.86202 0.09297 0.12681 0.21771 0.51738 0.23051 0.51416 0.25705 0.52293 0.24761 0.51866 0.25813 0.51448 0.23086 0.52071 0.26239 0.51910 0.27396 0.53289 0.26167 0.51800 0.23341 0.51386 0.22578 0.51649 0.24404 0.51398 0.26284 0.51842 0.25849 0.51528 0.26792 0.51695 0.25188 0.51590 0.27452 0.51546 0.26615 0.51763 0.26296 0.48495 0.15309 0.48501 0.15040 0.1696 1.3358 0.3325 1.3870 -109.9755 -101.0023 -110.9388 -5.1865 -0.2820 0.7551 -2.6700 6.3033 -3.6333 -5.1865 -0.2820 0.7551 12.8860 12.2678 7.7665 -9.1809 27.2314 -14.7254 -34.3648 -15.5384 -2.1132 -4.4832 -3237.1996 -1393.7595 -954.0566 -93.6971 34.0672 17.6623 -11.7009 -17.7679 -7.0484 -787.4512 -584.6760 -361.5163 6.4788 1.1182 34.0516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857277 0.000000 4.641901 4.646448 0.000000 2.307147 4.098374 2.338979 0.000000 4.095021 2.308579 2.339052 2.359670 0.000000 2.465070 2.458482 4.237913 2.514525 2.517644 0.000000 2.950204 2.943109 5.558254 3.760901 3.747028 1.561674 0.000000 3.763496 3.251678 5.788300 4.291845 4.047858 2.664207 1.555281 0.000000 3.165653 3.075896 4.962145 3.365957 3.362029 1.596469 2.584221 4.008631 0.000000 4.853512 4.427765 7.344586 5.773075 5.570690 3.992073 2.538875 1.559744 5.084030 0.000000 3.428898 4.133877 5.262684 3.819331 4.096007 3.186054 2.595873 1.553808 4.726922 2.595285 0.000000 1.258279 3.758789 3.662231 1.412161 2.843688 1.536392 2.553798 3.357666 2.511239 4.712044 3.168364 0.000000 3.760524 1.258127 3.660299 2.843757 1.409386 1.537517 2.549809 3.050661 2.468277 4.475990 3.574602 2.584228 0.000000 3.150992 4.487644 6.117375 4.195409 4.782796 2.653914 3.090354 4.636022 1.540455 5.412932 5.326250 3.107468 3.898924 0.000000 4.794630 5.685318 8.100528 6.240607 6.563813 4.660722 3.185824 2.629234 5.628140 1.546626 3.146219 5.052073 5.515910 5.557498 0.000000 4.878649 5.071809 6.067913 5.041052 5.073501 4.633254 3.984623 2.598139 6.194847 3.088868 1.544141 4.624536 4.717282 6.851631 3.670056 0.000000 3.631815 3.636488 1.255869 1.404697 1.406299 2.983566 4.316212 4.657564 3.808440 6.214454 4.293434 2.525784 2.525088 4.988531 6.966184 5.296589 0.000000 2.509687 4.005131 6.072187 3.993622 4.539935 2.152840 1.104475 2.190409 2.887694 2.788704 2.880716 2.618992 3.471721 2.835371 2.850737 4.310579 4.846816 0.000000 3.888491 2.837433 6.271138 4.624194 4.234605 2.164338 1.106544 2.167734 2.623735 2.700805 3.527187 3.457164 2.866732 3.095061 3.480695 4.761481 5.027471 1.786524 0.000000 4.508321 2.580035 5.615216 4.525694 3.680241 2.908577 2.167324 1.110666 4.218886 2.150323 2.164180 3.830075 2.708125 5.130928 3.532852 2.826997 4.550430 3.086208 2.465595 0.000000 3.480646 3.432365 4.405546 3.121925 3.147863 2.214653 3.534918 4.840482 1.108740 6.052781 5.358042 2.711501 2.696526 2.178877 6.625210 6.799951 3.405817 3.849509 3.673566 4.954201 0.000000 4.168142 2.677179 5.550498 4.238333 3.643669 2.174174 2.816376 4.148243 1.106386 5.080826 5.144634 3.443931 2.554626 2.182990 5.809523 6.513535 4.418041 3.339623 2.430889 4.154306 1.781211 0.000000 5.692557 4.892536 7.739877 6.393542 6.020820 4.813215 3.486708 2.183231 6.016084 1.107155 2.868959 5.485220 5.047431 6.466419 2.173943 2.772921 6.697450 3.833626 3.656725 2.410512 6.931072 5.969374 0.000000 5.387987 4.296483 7.820484 6.282712 5.834935 4.170643 2.697206 2.177937 4.989126 1.109135 3.532846 5.167008 4.586661 5.296579 2.178928 4.098587 6.647590 3.048665 2.385967 2.468298 6.016408 4.767098 1.767846 0.000000 3.117923 3.782785 4.165861 2.897291 3.207099 2.828284 2.829962 2.184770 4.413450 3.541429 1.109926 2.584655 3.005201 5.206982 4.179150 2.159330 3.251657 3.242527 3.816141 2.480723 4.838486 4.921564 3.840481 4.346948 0.000000 2.940957 4.926713 5.668728 3.909526 4.742129 3.459239 2.819944 2.194361 4.868752 2.914482 1.107726 3.105461 4.226817 5.166690 2.891078 2.185647 4.701233 2.662115 3.828960 3.087804 5.519145 5.442079 3.353082 3.894057 1.768620 0.000000 2.489337 5.118417 5.946068 3.852015 4.983936 2.923026 3.433916 4.878355 2.206320 5.708979 5.265960 2.796031 4.308198 1.102793 5.652169 6.806675 4.884259 2.940699 3.744262 5.511969 2.579386 3.113964 6.753230 5.784648 5.097873 4.920284 0.000000 3.490504 4.667702 6.869768 4.859331 5.341134 2.959038 2.801770 4.306713 2.201544 4.787157 5.172212 3.592333 4.256709 1.103187 4.810255 6.642989 5.675673 2.385323 2.619540 4.895749 3.106877 2.522358 5.878305 4.572882 5.284379 4.971465 1.783527 0.000000 4.130848 5.114466 6.725679 4.986990 5.454515 3.589327 4.106018 5.660181 2.169828 6.387968 6.411027 4.062319 4.636497 1.105463 6.541097 7.930984 5.676764 3.901686 3.936611 6.073334 2.468217 2.525512 7.444404 6.156250 6.254202 6.271899 1.789550 1.782684 0.000000 4.266928 5.686159 8.023231 5.982354 6.510651 4.321510 2.900487 2.919186 5.053749 2.212891 3.519444 4.673670 5.416003 4.734849 1.105030 4.390256 6.844486 2.252118 3.159865 3.917073 6.070244 5.305304 3.110018 2.562669 4.404209 3.081953 4.792505 3.924480 5.679604 0.000000 5.857087 6.512325 9.177500 7.341362 7.574735 5.671089 4.147186 3.572806 6.539675 2.193147 4.154992 6.139565 6.475750 6.388462 1.105462 4.436752 8.041308 3.826329 4.244066 4.335778 7.576522 6.619515 2.503847 2.503737 5.219492 3.935003 6.539937 5.534553 7.305321 1.781640 0.000000 4.663719 6.149492 7.949553 6.108901 6.681041 4.954574 3.655916 2.923422 6.082696 2.207337 2.852610 5.036429 5.815324 6.032787 1.105244 3.177698 6.898875 3.253244 4.210617 3.876248 6.990556 6.417592 2.544303 3.110278 3.906894 2.370476 5.945798 5.407578 7.073183 1.783435 1.782758 0.000000 5.548878 4.729115 6.042955 5.359533 4.899887 4.847695 4.286694 2.826947 6.396383 3.360079 2.200635 5.068638 4.587414 7.244794 4.298305 1.106742 5.332366 4.846625 4.912103 2.606995 6.962943 6.568057 2.852155 4.195235 2.558630 3.112148 7.331529 7.066661 8.281004 5.066801 4.983409 4.012319 0.000000 5.088827 5.809248 5.965626 5.102051 5.401106 5.219010 4.786483 3.550058 6.801733 4.133131 2.196207 4.910142 5.301301 7.446309 4.509744 1.105460 5.371388 5.018042 5.668273 3.798969 7.291397 7.239333 3.838430 5.171610 2.458634 2.551259 7.265161 7.336187 8.532900 5.165891 5.278692 3.822025 1.787298 0.000000 5.439773 5.770748 7.134369 5.948072 6.041642 5.290179 4.358581 2.927875 6.778538 2.828493 2.205522 5.356012 5.522085 7.272327 3.153655 1.104863 6.311065 4.540605 5.027229 3.295732 7.497853 7.048668 2.312209 3.871593 3.093729 2.533978 7.242453 6.906689 8.355406 4.049078 3.718793 2.583111 1.785694 1.782354 0.000000 2.498394 5.121024 2.535735 1.025471 3.277831 3.437260 4.576576 5.057761 4.178013 6.480998 4.360780 2.085448 3.867996 4.778951 6.779772 5.491695 2.066684 4.632920 5.498550 5.388706 3.858574 5.131576 7.084660 7.076171 3.454647 4.265083 4.226129 5.474059 5.529145 6.495060 7.884007 6.515933 5.919423 5.368671 6.383288 0.000000 5.116871 2.504064 2.534704 3.278003 1.025505 3.441103 4.561374 4.705954 4.164436 6.176440 4.792348 3.868017 2.084538 5.651168 7.302212 5.561677 2.068077 5.442513 4.924435 4.131287 3.882595 4.254392 6.505535 6.383077 3.916585 5.555770 5.932604 6.201858 6.240127 7.333921 8.270075 7.441461 5.199598 5.874584 6.552124 4.107886 0.000000 0.5882003 0.3562954 0.3081182 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= 205 206 206 206 206 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9452 LenP2D= 31018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.78D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 206 207 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.886112684122 -802.540109283036 0.346003401086 -803.251386325572 -0.711277042536 -803.445279852324 -0.193893526751 -803.454231934828 -0.008952082504 -803.455860702640 -0.001628767812 -803.456238940672 -0.000378238032 -803.456259162162 -0.000020221490 -803.456261350333 -0.000002188171 -803.456432479828 -0.000171129495 -803.456432319284 0.000000160544 -803.456432768169 -0.000000448885 -803.456433287368 -0.000000519199 -803.456433309344 -0.000000021976 -803.456433311725 -0.000000002382 -803.456433311924 -0.000000000198 -803.456433311937 -0.000000000013 -803.456433312 17 8.007540054494e+02 -4.591858924353e+03 1.628937067593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.67411875e-02 5.25542296e-01 1.30813958e-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 8 8 8 7 7 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 0.007955775 0.008864193 0.038302150 0.008117155 0.003714675 -0.036953006 -0.031453507 -0.018455264 0.003577539 -0.002009412 -0.002649540 0.008667639 -0.003717417 -0.001753905 -0.008878685 0.013521777 -0.006365170 -0.006302338 0.008472061 -0.009231106 0.001655570 0.003943720 -0.000877640 -0.004396188 -0.007483178 0.007259891 0.003080053 -0.003553776 -0.002715595 0.001439834 0.011705726 -0.013162333 -0.009731639 -0.008519183 0.010736550 -0.025968980 0.001592126 0.003623445 0.030666492 -0.004840942 0.023976568 0.008209224 0.008978989 0.001616957 0.000216348 0.012320719 -0.002509398 -0.004809033 0.011571278 0.006636705 -0.000970196 -0.002482289 0.002370806 0.005811464 -0.002429313 0.001552015 -0.005131603 -0.004352454 -0.003376617 -0.007145598 -0.007164322 -0.001737999 0.000397681 0.002696576 -0.001007193 -0.006662341 0.002130652 -0.006677153 -0.001538028 -0.001412825 0.003603083 -0.006549584 -0.011689482 0.006128842 0.005274789 -0.005854224 0.005016147 0.005350995 0.002326566 -0.005555741 0.004251854 0.005773830 -0.001614982 -0.000121066 -0.003323596 0.006931274 0.000735850 -0.002723271 0.006224040 0.002986490 0.007300564 0.001390093 -0.000069215 -0.000874498 -0.002903517 0.006807701 -0.000707079 -0.004635715 -0.006917839 -0.001621521 -0.004293016 0.004672201 0.008309459 -0.002577099 -0.001207732 -0.004429713 -0.004027361 0.006016320 -0.006074973 -0.003518940 -0.004767124 0.038302150 0.009409534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.483862092380 -803.483881851784 -0.000019759404 -803.483880781769 0.000001070015 -803.483881977618 -0.000001195848 -803.483882002435 -0.000000024817 -803.483882005001 -0.000000002567 -803.483882005741 -0.000000000739 -803.483882005767 -0.000000000027 -803.483882005812 -0.000000000045 -803.483882006 9 7.995839200262e+02 -4.527191396946e+03 1.597279617120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778135 -18.775802 -18.775599 -14.075578 -14.074780 -10.074486 -10.043124 -10.043115 -9.961599 -9.928745 -9.905749 -9.902343 -9.895037 -9.893261 -9.891555 -9.883339 -9.881389 -1.015946 -0.988218 -0.986272 -0.901135 -0.864320 -0.776066 -0.733486 -0.681317 -0.672174 -0.652291 -0.631439 -0.614894 -0.589503 -0.576076 -0.556285 -0.531914 -0.520403 -0.486156 -0.469417 -0.455382 -0.426908 -0.421467 -0.414683 -0.408432 -0.402672 -0.391132 -0.389488 -0.385752 -0.370031 -0.364481 -0.359886 -0.356187 -0.345685 -0.335304 -0.328851 -0.321906 -0.319917 -0.313928 -0.305580 -0.296674 -0.278957 -0.273977 -0.271663 -0.268452 -0.267018 -0.264834 -0.247703 -0.227506 -0.098161 -0.065655 -0.009450 0.038161 0.061084 0.070815 0.075454 0.080173 0.094335 0.098044 0.103415 0.113261 0.119194 0.123581 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1.620942 1.732618 1.792155 22.317194 22.409003 22.479341 22.512630 22.583834 22.587396 22.619256 22.649569 22.658395 22.676319 22.687765 22.707193 31.438694 31.464114 41.502750 41.545550 41.571735 29.117466 29.116629 29.116429 22.043013 22.042938 15.959052 15.955546 15.956422 15.956609 15.957742 15.956555 15.958725 15.956813 15.957876 15.958346 15.957312 15.957629 2.288650 2.546880 2.590887 2.353144 2.214788 1.464737 1.340202 1.473322 1.369169 1.673661 1.649437 1.876535 1.405928 1.345872 1.297149 1.475376 1.514257 1.304605 1.568813 1.298642 1.097640 0.971660 1.559322 2.235432 1.325725 2.375187 1.553715 1.448849 1.278622 1.407569 1.320686 1.037137 1.314438 1.235873 1.367090 1.249864 1.155238 1.200438 1.181237 1.183184 1.438349 1.520331 1.972728 1.581951 2.097892 2.030882 2.203536 2.470231 2.239935 2.219785 2.348633 1.412338 1.453615 1.238177 1.204020 1.155952 1.100091 1.277202 1.102665 1.717630 1.873106 1.624039 1.186869 1.273223 1.272890 1.584699 1.646259 1.162158 1.307612 1.235314 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57.409622 57.404863 57.406851 57.380240 57.388573 57.389471 57.392343 57.380550 80.073814 80.075631 105.846376 105.840937 105.839245 7.995839200263D+02 PT3273.100S 2017-05-12T21:12:46.000+02:00 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 O O O N N 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 -0.180486 -0.185943 -0.210419 -0.360070 -0.361580 0.135397 -0.560826 0.008498 -0.443401 -0.443320 -0.400274 0.114646 0.131389 -0.734268 -0.731901 -0.746101 0.134584 0.252108 0.228789 0.229456 0.223203 0.254660 0.216900 0.206943 0.205434 0.248591 0.260352 0.239470 0.223178 0.223096 0.216800 0.231173 0.209580 0.218390 0.219405 0.361962 0.364586 0.00000 -10.07449 -10.04312 -10.04311 -9.96160 -9.92875 -9.90575 -9.90234 -9.89504 -9.89326 -9.89156 -9.88334 -9.88139 -1.01595 -0.98822 -0.98627 -0.90113 -0.86432 -0.77607 -0.73349 -0.68132 -0.67217 -0.65229 -0.63144 -0.61489 -0.58950 -0.57608 -0.55629 -0.53191 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77813 -18.77580 -18.77560 -14.07558 -14.07478 -10.07449 -10.04312 -10.04311 -9.96160 -9.92875 -9.90575 -9.90234 -9.89504 -9.89326 -9.89156 -9.88334 -9.88139 -1.01595 -0.98822 -0.98627 -0.90113 -0.86432 -0.77607 -0.73349 -0.68132 -0.67217 -0.65229 -0.63144 -0.61489 -0.58950 -0.57608 -0.55629 -0.53191 -0.52040 -0.48616 -0.46942 -0.45538 -0.42691 -0.42147 -0.41468 -0.40843 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0.05250 0.02750 -0.06863 1.17429 0.81410 0.71944 0.70632 0.81423 0.89987 0.94612 0.06718 0.15522 0.22016 1.17434 0.81406 0.71981 0.59719 0.86229 0.84838 0.89741 -0.00382 0.01442 0.06749 1.17434 0.81411 0.72492 0.65887 0.90488 0.80546 0.92499 0.17888 0.05452 0.17706 1.17431 0.81422 0.72129 0.65934 0.85746 0.91655 0.87620 0.08604 0.17569 0.14103 1.17429 0.81422 0.72177 0.64470 0.89373 0.86316 0.90084 0.16290 0.06197 0.16032 1.17458 0.81385 0.79146 0.28372 0.78747 0.76245 0.91469 0.06931 0.13925 0.10315 1.17457 0.81387 0.79130 0.28246 0.79120 0.77459 0.90101 0.10251 0.13748 0.08117 1.17421 0.81435 0.72255 0.70526 0.91946 0.88794 0.90855 0.20670 0.17627 0.19044 1.17424 0.81439 0.72343 0.68923 0.90433 0.91589 0.88509 0.20746 0.24206 0.15965 1.17424 0.81434 0.72233 0.70374 0.90926 0.88061 0.91438 0.21602 0.16385 0.22626 1.17446 0.81444 0.79604 0.13126 0.83817 0.81456 0.85106 0.09723 0.11868 0.21808 0.51080 0.23568 0.51202 0.27516 0.51609 0.25869 0.51419 0.26954 0.51036 0.23724 0.51581 0.27109 0.51434 0.28755 0.52028 0.28904 0.51356 0.26064 0.50825 0.23622 0.51242 0.25155 0.50906 0.27197 0.51290 0.26490 0.51084 0.27422 0.51227 0.26378 0.51046 0.27663 0.51077 0.27169 0.51246 0.26499 0.48017 0.15552 0.48028 0.15445 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 O O O N N 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 -0.215775 -0.212690 -0.221321 -0.383521 -0.375735 0.104084 -0.516931 0.008412 -0.418036 -0.422106 -0.397890 0.160070 0.149836 -0.705734 -0.715773 -0.725039 0.146023 0.253521 0.212819 0.225219 0.216268 0.252397 0.213097 0.198118 0.190671 0.225805 0.255531 0.236033 0.218973 0.222201 0.214938 0.223949 0.212910 0.217539 0.222554 0.364319 0.365264 0.00000 2.63109278e-01 4.67880521e-01 -2.05718923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6688 1.1892 -0.0523 1.3654 -107.9570 -102.1304 -112.9915 -6.9076 -0.4795 0.3932 -0.2641 5.5625 -5.2985 -6.9076 -0.4795 0.3932 10.0954 17.8236 -13.7575 -0.7661 29.6439 -18.6599 -29.1966 -20.6692 -12.0026 -7.8429 -3227.7958 -1602.6267 -968.1113 -84.2762 79.2998 2.0446 -37.0912 11.8707 -49.7001 -844.0437 -602.7369 -402.9427 10.1527 28.3921 41.6874 0 -803.483882 4.211E-9 3.011E-5 -0.1963152,4.1356097,-3.9392945,-5.135633,-0.3565208,0.2923568 C01 [X(C12H20N2O3)] 0.2631093 0.4678805 -0.0205719 @ 0.000018330 -0.000034459 -0.000037271 -0.000012205 0.000034081 0.000049345 0.000008458 -0.000020376 -0.000009118 -0.000028086 -0.000043517 -0.000024411 0.000026182 -0.000021796 0.000018710 -0.000029026 0.000110443 -0.000042046 -0.000005546 0.000001524 -0.000015846 0.000005826 -0.000012919 -0.000039893 0.000033614 -0.000145530 -0.000014975 -0.000014893 0.000026394 0.000015529 0.000060522 0.000015379 0.000009236 -0.000006069 0.000045516 0.000070491 0.000005776 -0.000061964 -0.000065608 0.000001299 0.000046930 -0.000002366 -0.000013056 -0.000003973 -0.000017484 -0.000044389 -0.000032802 0.000016896 -0.000029008 0.000092370 0.000024585 0.000031525 0.000035104 0.000040753 0.000000454 -0.000021294 0.000028720 0.000000273 0.000001404 -0.000014688 -0.000006787 0.000006086 -0.000004797 0.000000969 -0.000003250 -0.000002655 -0.000019625 0.000012837 -0.000010457 -0.000013778 0.000010583 0.000006499 -0.000029837 -0.000010649 0.000000743 0.000022081 -0.000008276 0.000023449 0.000015375 0.000010704 -0.000002605 0.000031200 -0.000018555 0.000001197 0.000010743 -0.000013837 0.000005930 0.000004948 -0.000003073 -0.000008360 -0.000008798 -0.000019753 -0.000005955 -0.000009892 -0.000000712 0.000012926 -0.000003102 -0.000000750 0.000010621 -0.000000610 0.000009768 -0.000017102 -0.000015022 -0.000002697 0.000008873 0.000011853 0.000015169 -0.000002891 0.000000300 0.000005890 -0.000005973 220.13999999999993 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000048723 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1766.inp" -scrdir="/scratch/" chk=000048723-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 000048723 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000366 0.000093 0.048919 0.013269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.440056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.8439618529 210 488 210 65 65 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 37 37 37 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 0 220.13999999999993 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857277 0.000000 4.641902 4.646448 0.000000 2.307147 4.098374 2.338980 0.000000 4.095021 2.308579 2.339053 2.359670 0.000000 2.465071 2.458482 4.237913 2.514525 2.517644 0.000000 2.950205 2.943109 5.558254 3.760901 3.747028 1.561675 0.000000 3.763496 3.251678 5.788301 4.291844 4.047857 2.664207 1.555280 0.000000 3.165653 3.075895 4.962145 3.365957 3.362028 1.596469 2.584221 4.008630 0.000000 4.853513 4.427765 7.344587 5.773075 5.570690 3.992074 2.538874 1.559744 5.084030 0.000000 3.428898 4.133878 5.262684 3.819331 4.096007 3.186055 2.595873 1.553808 4.726921 2.595285 0.000000 1.258279 3.758789 3.662232 1.412160 2.843689 1.536392 2.553799 3.357666 2.511239 4.712045 3.168364 0.000000 3.760524 1.258127 3.660298 2.843757 1.409386 1.537517 2.549809 3.050660 2.468276 4.475990 3.574602 2.584228 0.000000 3.150993 4.487644 6.117375 4.195409 4.782797 2.653913 3.090354 4.636021 1.540456 5.412932 5.326249 3.107468 3.898924 0.000000 4.794630 5.685318 8.100528 6.240606 6.563813 4.660722 3.185823 2.629234 5.628139 1.546627 3.146218 5.052073 5.515910 5.557498 0.000000 4.878649 5.071809 6.067914 5.041052 5.073502 4.633255 3.984623 2.598140 6.194846 3.088867 1.544141 4.624537 4.717282 6.851630 3.670056 0.000000 3.631816 3.636488 1.255869 1.404697 1.406299 2.983566 4.316213 4.657564 3.808440 6.214454 4.293434 2.525784 2.525088 4.988531 6.966185 5.296590 0.000000 2.509687 4.005132 6.072187 3.993622 4.539936 2.152841 1.104476 2.190409 2.887695 2.788704 2.880716 2.618992 3.471721 2.835371 2.850736 4.310579 4.846816 0.000000 3.888492 2.837433 6.271138 4.624194 4.234605 2.164338 1.106544 2.167733 2.623735 2.700805 3.527187 3.457165 2.866732 3.095060 3.480695 4.761481 5.027471 1.786525 0.000000 4.508321 2.580035 5.615216 4.525694 3.680241 2.908577 2.167324 1.110665 4.218885 2.150322 2.164179 3.830075 2.708125 5.130927 3.532851 2.826997 4.550430 3.086208 2.465595 0.000000 3.480647 3.432365 4.405546 3.121925 3.147862 2.214652 3.534919 4.840482 1.108740 6.052781 5.358042 2.711500 2.696525 2.178877 6.625210 6.799951 3.405817 3.849510 3.673566 4.954200 0.000000 4.168143 2.677179 5.550498 4.238334 3.643669 2.174174 2.816377 4.148243 1.106387 5.080826 5.144635 3.443932 2.554626 2.182990 5.809523 6.513536 4.418042 3.339624 2.430890 4.154307 1.781211 0.000000 5.692557 4.892536 7.739877 6.393542 6.020820 4.813215 3.486707 2.183231 6.016083 1.107155 2.868960 5.485220 5.047431 6.466419 2.173944 2.772921 6.697450 3.833625 3.656725 2.410512 6.931072 5.969374 0.000000 5.387987 4.296483 7.820484 6.282711 5.834935 4.170642 2.697205 2.177936 4.989125 1.109135 3.532845 5.167008 4.586660 5.296578 2.178928 4.098588 6.647590 3.048664 2.385966 2.468297 6.016407 4.767098 1.767846 0.000000 3.117924 3.782786 4.165861 2.897291 3.207100 2.828284 2.829962 2.184770 4.413449 3.541428 1.109926 2.584656 3.005201 5.206982 4.179150 2.159330 3.251658 3.242527 3.816141 2.480723 4.838486 4.921564 3.840480 4.346948 0.000000 2.940956 4.926713 5.668728 3.909525 4.742129 3.459239 2.819944 2.194362 4.868751 2.914482 1.107726 3.105461 4.226817 5.166690 2.891078 2.185646 4.701233 2.662115 3.828960 3.087803 5.519145 5.442080 3.353082 3.894057 1.768620 0.000000 2.489338 5.118417 5.946069 3.852015 4.983937 2.923026 3.433917 4.878354 2.206320 5.708979 5.265959 2.796031 4.308198 1.102793 5.652168 6.806675 4.884259 2.940699 3.744262 5.511969 2.579387 3.113964 6.753229 5.784648 5.097874 4.920284 0.000000 3.490504 4.667702 6.869768 4.859331 5.341134 2.959038 2.801771 4.306713 2.201544 4.787157 5.172212 3.592333 4.256709 1.103187 4.810254 6.642989 5.675673 2.385324 2.619540 4.895749 3.106877 2.522357 5.878305 4.572882 5.284379 4.971465 1.783527 0.000000 4.130848 5.114466 6.725679 4.986990 5.454516 3.589327 4.106018 5.660180 2.169829 6.387968 6.411027 4.062319 4.636497 1.105463 6.541097 7.930984 5.676764 3.901687 3.936611 6.073334 2.468218 2.525512 7.444404 6.156249 6.254203 6.271898 1.789549 1.782684 0.000000 4.266928 5.686158 8.023231 5.982353 6.510651 4.321510 2.900486 2.919186 5.053748 2.212891 3.519444 4.673670 5.416003 4.734848 1.105030 4.390256 6.844486 2.252118 3.159865 3.917072 6.070244 5.305303 3.110018 2.562669 4.404209 3.081953 4.792504 3.924480 5.679603 0.000000 5.857087 6.512324 9.177500 7.341362 7.574734 5.671089 4.147185 3.572806 6.539675 2.193148 4.154992 6.139565 6.475749 6.388461 1.105462 4.436752 8.041309 3.826328 4.244066 4.335777 7.576522 6.619515 2.503847 2.503736 5.219492 3.935003 6.539937 5.534553 7.305320 1.781640 0.000000 4.663719 6.149492 7.949553 6.108901 6.681040 4.954574 3.655915 2.923422 6.082695 2.207337 2.852610 5.036429 5.815323 6.032786 1.105244 3.177698 6.898875 3.253243 4.210617 3.876247 6.990556 6.417592 2.544304 3.110278 3.906893 2.370476 5.945798 5.407578 7.073183 1.783435 1.782759 0.000000 5.548878 4.729115 6.042955 5.359532 4.899887 4.847696 4.286693 2.826947 6.396383 3.360079 2.200635 5.068639 4.587414 7.244794 4.298306 1.106742 5.332367 4.846625 4.912103 2.606995 6.962943 6.568057 2.852155 4.195236 2.558630 3.112148 7.331530 7.066661 8.281004 5.066802 4.983409 4.012319 0.000000 5.088827 5.809248 5.965627 5.102051 5.401106 5.219011 4.786482 3.550058 6.801733 4.133130 2.196208 4.910142 5.301301 7.446309 4.509743 1.105460 5.371389 5.018041 5.668273 3.798968 7.291397 7.239333 3.838430 5.171610 2.458634 2.551259 7.265161 7.336187 8.532900 5.165891 5.278691 3.822024 1.787297 0.000000 5.439773 5.770749 7.134369 5.948072 6.041642 5.290179 4.358581 2.927875 6.778538 2.828493 2.205522 5.356012 5.522085 7.272327 3.153655 1.104863 6.311065 4.540604 5.027229 3.295732 7.497853 7.048669 2.312209 3.871593 3.093728 2.533978 7.242453 6.906689 8.355406 4.049079 3.718793 2.583111 1.785694 1.782353 0.000000 2.498394 5.121024 2.535736 1.025472 3.277832 3.437261 4.576577 5.057762 4.178013 6.480999 4.360781 2.085448 3.867996 4.778951 6.779772 5.491696 2.066684 4.632920 5.498550 5.388706 3.858574 5.131577 7.084661 7.076171 3.454648 4.265083 4.226129 5.474059 5.529145 6.495060 7.884007 6.515933 5.919423 5.368671 6.383288 0.000000 5.116871 2.504064 2.534704 3.278003 1.025505 3.441103 4.561374 4.705953 4.164435 6.176439 4.792348 3.868017 2.084537 5.651168 7.302212 5.561677 2.068077 5.442513 4.924435 4.131286 3.882595 4.254393 6.505534 6.383076 3.916584 5.555769 5.932604 6.201858 6.240127 7.333920 8.270075 7.441461 5.199598 5.874584 6.552123 4.107886 0.000000 C12H20N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:15,16,14,10,11,9,7,8,12,13,17,6,4,5,1,2,3/E:(1,2)(4,5)(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s8;s1s4s6;s2s5s6;s9;s10;s11;s3s4s5;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5882003 0.3562953 0.3081182 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= 10153 NPrTT= 51138 LenC2= 9452 LenP2D= 31018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.78D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 208 208 208 208 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.926175755452 -802.457020874872 0.469154880580 -803.265668786241 -0.808647911369 -803.468025282214 -0.202356495974 -803.479758326721 -0.011733044506 -803.483382106189 -0.003623779468 -803.483560328383 -0.000178222194 -803.483586399094 -0.000026070710 -803.483592211740 -0.000005812646 -803.483761259111 -0.000169047371 -803.483761615788 -0.000000356677 -803.483761506277 0.000000109511 -803.483761806915 -0.000000300638 -803.483761837612 -0.000000030697 -803.483761838092 -0.000000000480 -803.483761838180 -0.000000000087 -803.483761838221 -0.000000000041 -803.483761838229 -0.000000000008 -803.483761838 18 7.995844442857e+02 -4.527192267324e+03 1.597280099347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140761. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 2.01D+02 7.16D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 9.30D+01 1.85D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 3.51D-01 8.40D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 2.83D-04 2.43D-03. 58 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 3.24D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.81D-12 1.36D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 6.40D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 510 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.909 -17.597 149.881 -3.516 -0.205 137.017 268.138 -60.113 245.407 -11.107 -3.496 278.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2939.700S 2017-05-12T21:25:22.000+02:00 -18.77813 -18.77580 -18.77559 -14.07557 -14.07477 -10.07448 -10.04311 -10.04310 -9.96160 -9.92875 -9.90574 -9.90232 -9.89504 -9.89326 -9.89154 -9.88334 -9.88138 -1.01594 -0.98821 -0.98627 -0.90113 -0.86431 -0.77606 -0.73348 -0.68132 -0.67217 -0.65229 -0.63143 -0.61489 -0.58950 -0.57608 -0.55628 -0.53191 -0.52040 -0.48615 -0.46941 -0.45538 -0.42690 -0.42146 -0.41468 -0.40843 -0.40267 -0.39113 -0.38948 -0.38575 -0.37003 -0.36448 -0.35988 -0.35618 -0.34568 -0.33530 -0.32885 -0.32191 -0.31991 -0.31393 -0.30558 -0.29667 -0.27895 -0.27397 -0.27166 -0.26845 -0.26701 -0.26483 -0.24770 -0.22750 -0.09816 -0.06564 -0.00945 0.03817 0.06109 0.07082 0.07546 0.08017 0.09434 0.09804 0.10342 0.11326 0.11920 0.12358 0.13243 0.13308 0.13696 0.14286 0.14611 0.15195 0.15281 0.15678 0.16550 0.16782 0.16969 0.17231 0.17861 0.18305 0.18737 0.19774 0.19870 0.20235 0.22226 0.22680 0.22761 0.23705 0.24760 0.25352 0.26273 0.27768 0.28350 0.28940 0.29087 0.29788 0.30538 0.30838 0.31582 0.31703 0.33394 0.34378 0.34975 0.35975 0.36760 0.37654 0.38650 0.39872 0.40791 0.42990 0.43444 0.44561 0.45078 0.45647 0.45727 0.47334 0.47667 0.48729 0.49242 0.50808 0.51810 0.52482 0.53025 0.55781 0.56254 0.57647 0.58129 0.59546 0.60406 0.63545 0.66172 0.70929 0.71516 0.71968 0.75618 0.76582 0.77600 0.80211 0.81161 0.83237 0.85060 0.86073 0.86562 0.87755 0.90126 0.90815 0.92251 0.93142 0.94129 0.96174 0.97527 1.01453 1.02406 1.04258 1.05276 1.06667 1.07920 1.09127 1.10509 1.11319 1.12524 1.13670 1.15073 1.16553 1.17296 1.18733 1.19876 1.21780 1.22631 1.28218 1.31327 1.34686 1.38042 1.38904 1.42408 1.47617 1.50258 1.62094 1.73260 1.79215 22.31721 22.40901 22.47935 22.51264 22.58383 22.58740 22.61927 22.64957 22.65840 22.67632 22.68778 22.70722 31.43870 31.46412 41.50276 41.54556 41.57174 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 O O O N N 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 -0.215822 -0.212742 -0.221328 -0.383468 -0.375814 0.103962 -0.516996 0.008900 -0.418194 -0.421989 -0.397913 0.160149 0.150166 -0.705711 -0.715827 -0.725118 0.145986 0.253500 0.212776 0.225039 0.216288 0.252429 0.213063 0.198049 0.190683 0.225758 0.255511 0.236026 0.218981 0.222180 0.214928 0.223954 0.212935 0.217551 0.222564 0.364312 0.365234 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 O O O N N C C C C C C C C C C C C -0.215822 -0.212742 -0.221328 -0.019156 -0.010580 0.103962 -0.050720 0.233939 0.050522 -0.010877 0.018528 0.160149 0.150166 0.004807 -0.054766 -0.072068 0.145986 0.00000 -2.41673002e-01 4.76126477e-01 6.00354270e-02 1.62908854e+02 -1.75969714e+01 1.49880842e+02 -3.51588584e+00 -2.05000395e-01 1.37016788e+02 -20.0849 -5.6166 0.0006 0.0007 0.0009 9.4450 26.1419 32.2803 66.4887 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5532 31.9926 66.2791 80.5094 90.0121 112.3720 134.3643 141.1476 156.5513 169.0834 189.7140 197.7360 218.5484 228.4213 260.3053 279.7312 281.9975 315.0421 318.4116 356.3916 372.4843 398.8820 466.0169 481.5443 502.3966 531.2589 593.6573 631.5702 656.8365 671.8430 700.6962 735.6908 750.1762 758.4741 768.9028 784.1357 786.6215 803.9457 857.0621 903.5184 922.8454 969.8762 983.2816 993.9030 1008.8672 1021.1347 1029.2135 1054.4161 1059.5219 1088.3340 1125.1424 1140.2320 1152.5476 1162.2548 1194.9515 1243.9461 1256.9577 1268.0084 1287.6640 1294.4939 1314.9503 1318.5685 1329.7355 1337.9457 1355.0662 1364.7419 1367.0406 1374.1113 1375.2230 1387.3511 1391.1723 1402.4897 1449.4488 1463.0672 1469.4872 1470.2407 1475.3130 1478.5692 1484.0864 1488.3074 1489.0914 1496.6047 1612.7327 1647.6907 1676.6925 2962.7231 2963.7034 2975.9037 2979.2560 2979.6146 2983.0639 2995.2401 3002.2950 3021.3401 3025.9438 3044.1607 3068.8040 3069.7143 3073.8005 3075.6805 3077.9562 3084.7551 3103.8030 3518.2571 3519.9448 3.5967 6.6297 3.5782 2.9822 2.2742 2.1974 2.4370 4.4874 5.9519 4.6681 2.1035 1.9588 1.9210 1.2022 1.5575 2.3777 3.4145 1.8657 2.4182 9.4725 6.2840 3.7917 3.8596 8.0494 2.8081 2.7238 7.4323 4.3952 2.4798 2.2792 6.3890 1.7131 2.3746 2.1311 1.6714 1.3208 1.6138 1.3477 1.8880 2.0983 3.2029 1.7618 1.9004 3.0491 1.5997 1.7840 1.8800 2.4236 2.9638 1.8934 2.2791 2.6234 2.3790 2.3756 3.0091 1.4237 1.2742 1.1599 1.6868 1.6688 1.3676 1.3449 1.4048 1.5291 1.4643 2.1662 2.6328 1.7027 1.7608 1.2335 1.2083 1.2044 1.0852 1.0597 1.0764 1.0703 1.0452 1.0594 1.0449 1.0459 1.0533 1.0699 6.7751 8.3703 5.5507 1.0632 1.0750 1.0382 1.0575 1.0529 1.0524 1.0372 1.0600 1.0972 1.0979 1.1011 1.1004 1.1000 1.0991 1.0996 1.0995 1.0984 1.1007 1.0757 1.0781 0.0014 0.0040 0.0093 0.0114 0.0109 0.0163 0.0259 0.0527 0.0859 0.0786 0.0446 0.0451 0.0541 0.0370 0.0622 0.1096 0.1600 0.1091 0.1444 0.7089 0.5137 0.3554 0.4939 1.0997 0.4176 0.4529 1.5433 1.0329 0.6304 0.6061 1.8482 0.5463 0.7874 0.7223 0.5822 0.4785 0.5883 0.5132 0.8171 1.0092 1.6071 0.9764 1.0826 1.7747 0.9593 1.0960 1.1733 1.5876 1.9603 1.3214 1.6999 2.0096 1.8619 1.8907 2.5315 1.2980 1.1861 1.0988 1.6479 1.6476 1.3933 1.3776 1.4635 1.6127 1.5842 2.3772 2.8989 1.8942 1.9620 1.3988 1.3778 1.3958 1.3433 1.3365 1.3695 1.3632 1.3403 1.3646 1.3559 1.3650 1.3761 1.4119 10.3822 13.3888 9.1940 5.4986 5.5630 5.4174 5.5304 5.5073 5.5178 5.4822 5.6293 5.9012 5.9230 6.0120 6.1056 6.1071 6.1185 6.1287 6.1375 6.1583 6.2473 7.8453 7.8700 0.2434 0.4272 0.1577 0.2088 0.0404 0.3852 0.3158 1.2124 7.7977 3.7286 0.8144 1.2688 0.1762 0.1216 0.3576 2.4810 1.4847 1.1018 4.2973 22.5515 7.4227 1.2613 11.8763 15.3880 8.7776 14.3855 0.2529 3.9273 3.5225 20.6909 2.7708 1.6875 2.5801 5.1854 8.9795 95.3376 148.1110 1.8718 2.0639 6.8947 4.2543 6.0490 8.4180 3.1220 4.0488 8.9377 7.1601 2.2314 2.5320 6.9927 1.0292 21.8763 6.3917 8.7521 26.2509 15.0582 5.9046 6.5234 112.6798 113.4011 40.1220 26.6890 14.9558 46.2412 4.0948 90.1781 119.9621 10.0104 4.5489 17.1702 13.6678 22.1749 15.4950 4.2482 13.8849 5.5272 11.0776 19.2957 7.6514 1.9034 10.5283 5.6486 279.8219 75.8336 612.4246 67.9681 12.4788 26.9641 19.8289 54.2013 8.7667 21.4943 19.5332 19.2157 27.6846 7.0466 10.0739 38.4906 70.7926 42.9859 50.2031 25.4266 23.6391 85.4046 42.3461 8 8 8 7 7 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 -0.07 0.01 0.02 -0.04 -0.12 -0.02 0.05 0.08 -0.08 -0.01 0.04 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