Gaussian 09 GINC-KIMIK2064 CBGUSER 000033175 EM64L-G09RevD.01 2-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 292.20419999999984 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,12,10,13,6,9,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:43OO1O1NNCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s2s5s7;s8;s1s3s6;s5;s12;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s4;s8;s8;s12;s12;s5;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31328.inp" -scrdir="/scratch/" chk=000033175.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033175 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 40 9 11 6 8 27 9 12 32 7 11 24 9 25 26 10 28 29 14 15 13 30 31 16 17 18 33 19 34 21 35 22 36 20 37 20 38 39 23 41 23 42 43 1.3592 0.9809 1.229 1.2246 1.4655 1.4535 1.02 1.3848 1.4442 1.0151 1.5308 1.52 1.096 1.5173 1.097 1.0975 1.5014 1.0965 1.0985 1.3901 1.3899 1.5014 1.0961 1.0966 1.3901 1.39 1.395 1.0865 1.3949 1.0865 1.3949 1.0862 1.3949 1.0865 1.3947 1.0861 1.3949 1.086 1.0861 1.3947 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 8 9 9 12 4 4 4 7 7 11 6 6 6 9 9 25 4 4 4 10 10 28 2 2 5 8 8 14 1 1 3 5 5 5 13 13 30 12 12 16 10 10 18 10 10 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 8 27 27 12 32 32 7 11 24 11 24 24 9 25 26 25 26 26 10 28 29 28 29 29 5 7 7 14 15 15 3 6 6 13 30 31 30 31 31 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 20 37 37 20 38 38 19 39 39 23 41 41 23 42 42 22 43 43 111.8688 110.6223 109.0936 109.7789 122.7724 119.833 117.3517 110.0757 106.6574 109.3843 110.5974 110.5923 109.447 111.9041 110.6267 111.0332 107.8785 107.8537 107.363 111.9736 112.5832 110.4906 106.7647 108.8477 105.9017 125.4893 121.5955 112.9137 119.6387 119.6593 120.702 122.5774 112.0214 125.3918 111.976 107.4833 109.4704 110.5723 110.4176 106.7427 119.6356 119.6553 120.7091 119.647 121.0091 119.3438 119.6472 120.991 119.3617 119.6442 121.1042 119.2513 119.6348 120.9757 119.3893 119.9984 120.0054 119.9962 120.0017 120.0034 119.9949 120.0037 120.0033 119.9929 119.9988 119.999 120.0022 120.0082 120.0 119.9918 120.0048 119.999 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 8 8 8 27 27 27 6 6 6 27 27 27 12 12 32 32 9 9 9 32 32 32 4 4 4 11 11 11 24 24 24 4 4 7 7 24 24 6 6 25 25 26 26 4 4 28 28 29 29 8 8 15 15 8 8 14 14 5 5 30 30 31 31 12 12 17 17 12 12 16 16 10 10 33 33 10 10 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 41 41 17 17 42 42 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 6 7 11 24 7 11 24 10 28 29 10 28 29 2 7 2 7 13 30 31 13 30 31 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 2 5 2 5 2 5 14 15 14 15 14 15 18 33 18 33 19 34 19 34 16 17 16 17 16 17 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 23 41 23 41 23 42 23 42 19 39 19 39 18 39 18 39 22 43 22 43 21 43 21 43 -0.5191 -179.4573 -179.585 -59.5642 58.709 59.5595 179.5803 -62.1465 -179.9059 59.7838 -58.3942 -59.4585 -179.7688 62.0533 -0.0002 179.5547 -177.5541 2.0008 90.003 -148.3706 -32.7949 -92.386 29.2404 144.8161 179.884 -59.7915 59.3106 62.2782 -177.3973 -58.2952 -59.1314 61.1931 -179.7048 114.7365 -64.1659 -125.5796 55.5179 -3.4955 177.602 -122.1143 58.3112 115.9711 -63.6034 0.2918 -179.2827 -89.9756 89.9994 33.6689 -146.3562 147.5722 -32.4528 179.9929 0.1227 0.0182 -179.852 -179.9832 -0.1023 -0.0085 179.8724 -89.9844 90.0046 150.1815 -29.8295 32.2746 -147.7364 179.9923 -0.2064 0.0035 179.8048 -179.9847 -0.1375 0.0042 179.8513 -0.0212 -179.9639 179.8511 -0.0916 0.0018 179.9678 -179.881 0.085 -0.0139 179.9684 -179.8189 0.1634 -0.0014 179.9504 -179.851 0.1009 0.0147 -179.9748 179.9574 -0.0321 -0.005 179.9845 -179.971 0.0185 0.0167 -179.9833 -179.9656 0.0344 -0.009 179.991 -179.9609 0.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13154 LenP2D= 40808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.67D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00153 0.00226 0.00285 0.00442 0.00838 0.00884 0.01133 0.01497 0.01608 0.01631 0.01766 0.02094 0.02152 0.02156 0.02157 0.02158 0.02159 0.02160 0.02163 0.02170 0.02174 0.02175 0.02181 0.02192 0.02199 0.02204 0.02221 0.02316 0.02646 0.03319 0.03502 0.03973 0.05098 0.05184 0.05364 0.05469 0.06021 0.06527 0.06651 0.06670 0.09482 0.10011 0.10574 0.12789 0.13098 0.13453 0.14634 0.15565 0.15799 0.15892 0.15991 0.15999 0.16000 0.16000 0.16002 0.16004 0.16014 0.16024 0.16220 0.18376 0.19140 0.21156 0.21615 0.21977 0.21997 0.22028 0.22095 0.22118 0.22534 0.23500 0.23618 0.24136 0.24590 0.25104 0.25338 0.26626 0.27136 0.29122 0.30610 0.31344 0.32156 0.32522 0.33782 0.33972 0.34036 0.34090 0.34104 0.34218 0.34628 0.35216 0.35225 0.35238 0.35254 0.35260 0.35263 0.35268 0.35271 0.35276 0.35621 0.35827 0.38074 0.39332 0.42299 0.42323 0.42778 0.42791 0.44488 0.45349 0.46047 0.46477 0.46496 0.46545 0.46951 0.47035 0.47211 0.48164 0.49269 0.50796 0.51746 0.86724 0.87413 0.94342 RFO step: Lambda=-1.02648298D-08. 1 2 3 0.00238986 0.00000239 0.00000000 0.00000102 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.68239 1.88057 2.40373 2.34647 2.76384 2.78893 1.93602 2.60710 2.78631 1.94201 2.95027 2.91483 2.11110 2.90958 2.09124 2.09037 2.87919 2.09684 2.11105 2.68155 2.67594 2.88251 2.09313 2.09122 2.68214 2.67680 2.66773 2.07038 2.67341 2.07384 2.66794 2.07224 2.67275 2.07376 2.67559 2.07117 2.67084 2.07100 2.07094 2.67542 2.07109 2.67076 2.07089 2.07063 1.92181 2.05073 1.98779 1.98556 2.12298 2.10151 2.05508 1.89068 1.89952 1.98059 1.92711 1.90459 1.86143 2.10425 1.87804 1.90692 1.82349 1.88803 1.84572 1.93964 1.87553 1.97005 1.90313 1.91285 1.85957 2.14243 2.07396 2.06674 2.09418 2.10966 2.07918 2.12255 1.91937 2.24120 1.96236 1.91971 1.84701 1.91540 1.94222 1.87422 2.10416 2.10472 2.07419 2.10078 2.07021 2.11218 2.10428 2.08788 2.09103 2.10489 2.08222 2.09605 2.10654 2.08627 2.09037 2.09873 2.09156 2.09290 2.09502 2.09269 2.09546 2.08836 2.09773 2.09709 2.09758 2.09206 2.09352 2.09604 2.09225 2.09489 2.08712 2.09815 2.09791 -0.05630 3.07367 3.01197 -1.17538 0.89411 0.62656 2.72239 -1.49131 3.01313 0.93226 -1.11284 -0.88371 -2.96458 1.27350 0.01838 -3.11239 3.06678 -0.06399 2.19811 -1.94488 0.07440 -0.85267 1.28753 -2.97638 -2.83678 -0.75159 1.24445 1.36791 -2.83009 -0.83405 -0.67268 1.41251 -2.87463 2.53495 -0.61927 -1.67511 1.45385 0.39203 -2.76219 2.84605 -0.30593 0.73396 -2.41802 -1.22650 1.90470 -0.83748 2.32411 1.22680 -1.89480 -3.02701 0.13457 -3.11889 0.02775 0.00306 -3.13349 3.11565 -0.02672 -0.00612 3.13470 -0.87948 2.27891 -3.02210 0.13629 1.18907 -1.93572 -3.12349 0.01035 0.00159 3.13543 3.12100 -0.02025 -0.00408 3.13786 0.00132 3.13931 3.13775 -0.00745 0.00480 -3.14158 -3.13602 0.00079 0.00035 3.13455 -3.13343 0.00078 0.00464 -3.13992 -3.13730 0.00133 -0.00269 3.14118 -3.14067 0.00320 -0.00036 3.13896 -3.13715 0.00216 0.00017 3.14003 -3.13404 0.00583 -0.00263 3.14069 -3.14126 0.00206 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00022 0.00026 0.00029 0.00029 0.00032 0.00027 0.00030 -0.00024 -0.00026 -0.00026 -0.00028 -0.00023 -0.00026 -0.00005 -0.00008 -0.00001 -0.00005 -0.00003 -0.00006 -0.00005 -0.00003 -0.00001 0.00000 0.00007 0.00006 0.00003 0.00003 -0.00030 -0.00029 -0.00030 -0.00029 -0.00031 -0.00030 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00006 -0.00003 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00025 0.00013 0.00014 0.00000 -0.00005 0.00005 -0.00003 -0.00003 0.00006 0.00002 -0.00002 0.00000 0.00006 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00005 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00009 -0.00021 -0.00022 -0.00021 -0.00089 -0.00090 -0.00089 -0.00157 -0.00155 -0.00155 -0.00089 -0.00088 -0.00088 0.00011 0.00016 0.00007 0.00012 -0.00080 -0.00080 -0.00076 -0.00076 -0.00075 -0.00071 -0.00018 -0.00019 -0.00016 -0.00014 -0.00015 -0.00012 -0.00014 -0.00015 -0.00012 0.00035 0.00043 0.00032 0.00039 0.00030 0.00038 -0.00024 -0.00029 -0.00023 -0.00027 -0.00027 -0.00031 -0.00021 -0.00024 -0.00022 -0.00026 -0.00025 -0.00028 -0.00002 0.00004 0.00001 0.00007 0.00005 0.00004 0.00002 0.00001 -0.00027 -0.00029 -0.00027 -0.00029 -0.00032 -0.00033 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00009 -0.00007 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 2.68239 1.88058 2.40372 2.34649 2.76382 2.78887 1.93599 2.60711 2.78630 1.94201 2.95031 2.91480 2.11109 2.90958 2.09123 2.09037 2.87924 2.09683 2.11103 2.68156 2.67591 2.88253 2.09312 2.09122 2.68214 2.67680 2.66771 2.07038 2.67344 2.07384 2.66795 2.07224 2.67275 2.07376 2.67562 2.07117 2.67082 2.07100 2.07094 2.67542 2.07109 2.67076 2.07089 2.07063 1.92175 2.05098 1.98792 1.98570 2.12298 2.10147 2.05513 1.89065 1.89949 1.98065 1.92713 1.90457 1.86143 2.10431 1.87802 1.90689 1.82346 1.88800 1.84577 1.93963 1.87552 1.97009 1.90313 1.91284 1.85955 2.14245 2.07395 2.06674 2.09411 2.10971 2.07920 2.12252 1.91941 2.24119 1.96238 1.91970 1.84698 1.91540 1.94218 1.87428 2.10415 2.10472 2.07420 2.10077 2.07018 2.11222 2.10427 2.08789 2.09102 2.10488 2.08225 2.09603 2.10654 2.08626 2.09038 2.09872 2.09158 2.09288 2.09502 2.09268 2.09547 2.08837 2.09771 2.09710 2.09758 2.09205 2.09353 2.09603 2.09226 2.09489 2.08713 2.09814 2.09791 -0.05628 3.07376 3.01176 -1.17560 0.89390 0.62567 2.72149 -1.49219 3.01157 0.93071 -1.11439 -0.88460 -2.96546 1.27263 0.01849 -3.11224 3.06685 -0.06388 2.19730 -1.94568 0.07365 -0.85343 1.28677 -2.97709 -2.83696 -0.75178 1.24429 1.36777 -2.83024 -0.83417 -0.67282 1.41236 -2.87475 2.53531 -0.61884 -1.67479 1.45424 0.39234 -2.76181 2.84581 -0.30621 0.73373 -2.41830 -1.22677 1.90440 -0.83769 2.32387 1.22658 -1.89506 -3.02726 0.13429 -3.11891 0.02779 0.00307 -3.13342 3.11570 -0.02668 -0.00610 3.13471 -0.87975 2.27862 -3.02238 0.13600 1.18875 -1.93605 -3.12353 0.01030 0.00157 3.13540 3.12103 -0.02023 -0.00406 3.13787 0.00130 3.13931 3.13766 -0.00751 0.00478 3.14158 -3.13603 0.00077 0.00036 3.13455 -3.13341 0.00078 0.00464 -3.13992 -3.13730 0.00133 -0.00267 3.14121 -3.14068 0.00320 -0.00035 3.13896 -3.13715 0.00216 0.00017 3.14002 -3.13401 0.00583 -0.00264 3.14069 -3.14127 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.009012 0.002390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.654712e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 40 9 11 6 8 27 9 12 32 7 11 24 9 25 26 10 28 29 14 15 13 30 31 16 17 18 33 19 34 21 35 22 36 20 37 20 38 39 23 41 23 42 43 1.4195 0.9952 1.272 1.2417 1.4626 1.4758 1.0245 1.3796 1.4745 1.0277 1.5612 1.5425 1.1171 1.5397 1.1066 1.1062 1.5236 1.1096 1.1171 1.419 1.416 1.5254 1.1076 1.1066 1.4193 1.4165 1.4117 1.0956 1.4147 1.0974 1.4118 1.0966 1.4144 1.0974 1.4159 1.096 1.4133 1.0959 1.0959 1.4158 1.096 1.4133 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 8 9 9 12 4 4 4 7 7 11 6 6 6 9 9 25 4 4 4 10 10 28 2 2 5 8 8 14 1 1 3 5 5 5 13 13 30 12 12 16 10 10 18 10 10 19 13 13 21 13 13 22 14 14 20 15 15 20 18 18 19 16 16 23 17 17 23 21 21 22 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 40 8 27 27 12 32 32 7 11 24 11 24 24 9 25 26 25 26 26 10 28 29 28 29 29 5 7 7 14 15 15 3 6 6 13 30 31 30 31 31 16 17 17 18 33 33 19 34 34 21 35 35 22 36 36 20 37 37 20 38 38 19 39 39 23 41 41 23 42 42 22 43 43 110.1113 117.4983 113.8922 113.7645 121.638 120.4079 117.7476 108.3281 108.8343 113.4797 110.4151 109.1248 106.6524 120.5647 107.604 109.2584 104.4781 108.176 105.7519 111.133 107.4599 112.8755 109.0413 109.598 106.5455 122.7524 118.829 118.4157 119.9877 120.8744 119.1281 121.6131 109.9719 128.4111 112.4348 109.9912 105.8259 109.7445 111.2809 107.3852 120.5596 120.5913 118.8423 120.3658 118.6144 121.0192 120.5666 119.6265 119.8069 120.6012 119.3023 120.095 120.6958 119.5347 119.7694 120.2481 119.8374 119.9142 120.0361 119.9021 120.0613 119.6544 120.1909 120.1545 120.1828 119.8662 119.9497 120.0942 119.8771 120.0285 119.5833 120.215 120.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 8 8 8 27 27 27 6 6 6 27 27 27 12 12 32 32 9 9 9 32 32 32 4 4 4 11 11 11 24 24 24 4 4 7 7 24 24 6 6 25 25 26 26 4 4 28 28 29 29 8 8 15 15 8 8 14 14 5 5 30 30 31 31 12 12 17 17 12 12 16 16 10 10 33 33 10 10 34 34 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 41 41 17 17 42 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 3 6 7 11 24 7 11 24 10 28 29 10 28 29 2 7 2 7 13 30 31 13 30 31 9 25 26 9 25 26 9 25 26 1 3 1 3 1 3 2 5 2 5 2 5 14 15 14 15 14 15 18 33 18 33 19 34 19 34 16 17 16 17 16 17 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 23 41 23 41 23 42 23 42 19 39 19 39 18 39 18 39 22 43 22 43 21 43 21 -3.226 176.1081 172.5734 -67.3444 51.2285 35.8993 155.9815 -85.4456 172.6398 53.4148 -63.7608 -50.6329 -169.858 72.9664 1.053 -178.3269 175.7133 -3.6666 125.9423 -111.4333 4.263 -48.8545 73.7699 -170.5339 -162.5354 -43.0631 71.302 78.3753 -162.1524 -47.7873 -38.5416 80.9308 -164.7041 145.242 -35.4817 -95.9765 83.2997 22.4619 -158.2618 163.0669 -17.5284 42.0527 -138.5426 -70.2733 109.1314 -47.9839 133.1616 70.2906 -108.5639 -173.4351 7.7104 -178.6992 1.5898 0.1753 -179.5357 178.5135 -1.5308 -0.3507 179.605 -50.3906 130.5722 -173.1538 7.8089 68.1287 -110.9086 -178.9628 0.593 0.0911 179.6468 178.8199 -1.1603 -0.2337 179.7861 0.0758 179.8694 179.7797 -0.4266 0.2751 180.0007 -179.6806 0.045 0.0198 179.5967 -179.5324 0.0445 0.2657 -179.904 -179.7541 0.0762 -0.1539 179.9766 -179.9474 0.1831 -0.0204 179.8491 -179.7456 0.1239 0.0095 179.9105 -179.5671 0.334 -0.1509 179.9481 -179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 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12.465192 13.225575 3.440711 1.095925 2.179540 13.485165 14.195648 14.319666 7.282984 7.743875 8.364953 5.621321 5.299151 4.726687 11.519185 11.829270 9.572209 5.017665 2.506558 11.911054 13.286777 4.347228 0.000000 9.247372 10.577331 7.735675 6.158441 10.590273 7.603520 8.377069 5.461519 9.892452 3.938167 8.054672 12.053136 12.857897 3.444855 3.443604 12.740391 13.921914 2.183170 2.180513 1.095892 13.689878 14.800662 14.694231 8.120242 8.053643 8.308197 5.993063 5.902247 5.936984 12.380837 12.370595 10.206107 4.358780 4.348354 12.028781 14.164671 2.513559 2.512829 0.000000 0.995157 5.499696 2.416293 4.364428 3.564204 3.303813 4.106720 4.667180 4.297970 6.006471 1.994146 4.480061 4.277962 6.388741 7.133692 4.099207 4.949737 7.752846 8.380189 8.654178 4.639388 5.410077 5.272261 3.391698 5.136443 4.263975 5.274337 3.975660 4.970289 4.950722 5.367962 2.624177 5.792352 7.187026 4.039837 5.472684 8.242570 9.268068 9.704406 0.000000 5.416304 6.120463 6.117067 8.182223 5.058098 6.925310 6.510196 9.072457 5.742296 10.307216 6.022034 4.732666 3.449756 10.323306 11.597304 2.176103 3.917417 11.609803 12.759327 12.768018 1.095973 3.438855 2.180564 7.177110 7.509598 6.239048 8.770194 8.601833 9.493110 5.592747 5.027391 5.042384 9.426948 11.778822 2.507448 5.014801 11.795349 13.742417 13.755918 4.968895 0.000000 6.441191 7.448356 8.311465 9.701989 5.763231 8.259379 8.150332 10.312310 7.014551 11.797249 7.664565 4.733047 3.449885 12.310691 12.800747 3.919180 2.178420 13.713807 14.158645 14.583350 3.439690 1.095866 2.179103 7.886725 9.021165 8.470161 10.290076 9.892721 10.260653 4.721572 5.343462 5.678991 11.684892 12.601852 5.015736 2.505119 14.201956 14.954892 15.662887 6.196151 4.346842 0.000000 6.483591 7.664945 7.783211 9.750764 6.192536 8.383862 8.184129 10.451924 7.234225 11.822614 7.488243 5.467074 3.941857 12.060598 12.995633 3.444327 3.443922 13.407462 14.257559 14.450217 2.183210 2.180845 1.095728 8.336418 9.175636 8.174026 10.400994 9.913666 10.663084 5.934934 5.948384 6.073234 11.272216 13.001133 4.350814 4.348090 13.718753 15.163545 15.483441 5.981761 2.514355 2.512914 0.000000 0.6959726 0.0854214 0.0821305 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 12613 LenP2D= 38968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 248 249 249 249 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.27357847473 -1031.17320452864 0.100373946096 -1031.53235984423 -0.359155315591 -1031.54070561940 -0.008345775166 -1031.69358716101 -0.152881541619 -1031.73929834300 -0.045711181984 -1031.74033405141 -0.001035708410 -1031.74092342284 -0.000589371431 -1031.74095468733 -0.000031264493 -1031.74074570831 0.000208979020 -1031.74074996150 -0.000004253187 -1031.74074867547 0.000001286033 -1031.74075113634 -0.000002460878 -1031.74075124480 -0.000000108451 -1031.74075125421 -0.000000009417 -1031.74075125435 -0.000000000135 -1031.74075125438 -0.000000000030 -1031.74075125442 -0.000000000048 -1031.74075125 18 1.028204821436e+03 -6.043718007847e+03 2.165186256415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42266866e-01 1.14734663e+00 -1.94933890e+00 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010588877 0.019860416 -0.021893157 -0.036165248 -0.018733410 0.033055725 0.006470718 -0.011502718 0.033500865 -0.000934859 -0.007915627 0.009147795 0.006375862 -0.010479504 0.001318554 0.005880146 -0.008747445 0.002167147 0.000263331 -0.004442406 0.002006607 0.013211715 0.014417868 -0.003043318 0.029025416 0.015905963 -0.031029295 -0.021072170 -0.000007976 -0.000503657 -0.001113332 -0.008685281 -0.013435112 -0.010986671 -0.004254815 -0.006392606 0.002011731 -0.015991654 -0.009021104 0.005204936 0.000113873 0.012572016 0.004466821 -0.000919650 -0.010984793 -0.005201902 -0.003590575 0.014164176 0.000190812 0.009733426 -0.007347118 0.005347844 -0.000130357 0.010963142 0.006719667 -0.001357798 -0.011369004 0.013238727 -0.000333000 -0.001049732 -0.002869248 0.000096361 0.011374994 0.000760206 0.011068742 -0.007396206 -0.004430991 0.011561194 0.005387388 -0.009612840 0.008756062 -0.006695988 0.006053829 -0.001667805 -0.006533847 0.001950145 0.002652083 0.002891902 0.006474428 -0.008793876 -0.004129710 -0.006474840 -0.002729701 0.006165902 -0.004490799 0.009291248 -0.009688538 -0.002359807 0.000581918 -0.006463300 0.000058578 -0.004760595 0.004190485 0.004497341 0.002341638 -0.000312476 -0.005333520 -0.000331584 0.004215975 -0.005263861 0.001023806 -0.005462829 0.002201960 -0.006715334 0.000997999 0.001997933 -0.001632433 -0.007034816 0.003556019 0.000196340 0.005650521 0.003649129 -0.000139700 -0.005851080 0.006732100 0.000011292 -0.000183225 -0.003787551 0.004731679 0.010693327 -0.002355398 -0.000088618 0.006276155 -0.000571844 0.005817752 -0.003498358 -0.002725637 0.005790200 0.002578593 0.036165248 0.009785720 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.77145259245 -1031.77148523475 -0.000032642304 -1031.77148509889 0.000000135867 -1031.77148533548 -0.000000236592 -1031.77148538724 -0.000000051763 -1031.77148539512 -0.000000007882 -1031.77148539524 -0.000000000114 -1031.77148539526 -0.000000000020 -1031.77148539523 0.000000000023 -1031.77148540 9 1.026652743051e+03 -5.913340070897e+03 2.100722638372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.25828 0.51591 0.25575 0.46795 0.13914 0.51584 0.25503 0.51599 0.25649 0.51569 0.25362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.459056 -0.280091 -0.188593 -0.376253 -0.394024 -0.082020 -0.567040 -0.487799 0.199040 0.428376 0.178012 -0.514823 0.477459 -0.362735 -0.452334 -0.375836 -0.443231 -0.223113 -0.219551 -0.240891 -0.228814 -0.218131 -0.243198 0.238514 0.238515 0.277380 0.270632 0.231316 0.204853 0.224185 0.269919 0.372638 0.274005 0.231939 0.246864 0.232993 0.226763 0.225550 0.228340 0.392905 0.229127 0.227522 0.230684 0.00000 3.17847367e-02 1.38319473e+00 -8.24821676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0808 3.5157 -2.0965 4.0942 -123.4576 -146.8444 -127.9597 -17.7604 -2.9541 -1.5078 9.2963 -14.0905 4.7942 -17.7604 -2.9541 -1.5078 42.1215 52.4802 32.5933 -4.2564 44.6153 -5.3111 -10.3322 -6.5899 17.6821 -16.8160 -14195.1711 -1428.0288 -837.4060 -197.3880 120.9228 160.0071 -87.5052 37.9903 -105.3046 -2863.1431 -2411.0462 -369.1273 -56.5361 -7.5278 70.8910 0 -1031.7714854 4.676E-9 8.127E-6 6.9115698,-10.4759432,3.5643734,-13.204407,-2.1962997,-1.1210202 C01 [X(C18H20N2O3)] 0.0317847 1.3831947 -0.8248217 @ 0.000008924 -0.000011963 0.000004179 -0.000003223 0.000008408 -0.000002302 0.000012043 0.000003790 0.000023259 0.000012813 0.000004912 -0.000041507 -0.000016700 0.000010340 -0.000018025 -0.000003539 -0.000009305 0.000016766 0.000008308 0.000004109 -0.000010737 -0.000006510 -0.000006233 0.000011928 0.000012766 -0.000008389 0.000008500 -0.000000992 0.000001133 0.000008398 -0.000031169 -0.000006252 -0.000029983 0.000014123 0.000002044 0.000002428 -0.000010813 0.000007103 -0.000009233 0.000001382 -0.000000332 -0.000005292 0.000008689 -0.000004081 -0.000002686 -0.000001636 0.000002198 0.000004984 0.000004352 -0.000003785 0.000005229 0.000001028 -0.000005276 -0.000002098 -0.000001790 -0.000001579 -0.000003281 0.000000272 -0.000002657 0.000001848 0.000005179 -0.000002991 0.000004276 -0.000002078 0.000003338 0.000009096 -0.000001532 0.000005740 -0.000006302 0.000001388 0.000005596 0.000003610 -0.000006282 0.000002706 0.000000977 -0.000007027 -0.000001942 -0.000000612 -0.000007282 0.000007147 0.000010956 -0.000003338 -0.000003262 -0.000004312 0.000004678 -0.000001605 0.000002623 0.000000045 0.000007912 0.000002436 -0.000002727 0.000001188 -0.000003464 0.000006478 -0.000005410 0.000002525 -0.000000566 -0.000003764 0.000000771 -0.000001405 0.000002935 0.000000380 0.000001846 0.000000683 0.000001559 0.000001404 0.000005265 0.000000968 0.000000735 -0.000004316 -0.000000616 -0.000000595 -0.000001645 -0.000000761 -0.000000419 -0.000005232 0.000000407 0.000000800 0.000001730 0.000005451 0.000000523 -0.000001499 0.000001427 0.000001731 0.000004395 0.000002429 0.000000115 -0.000001154 0.000003804 292.20419999999984 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,12,10,13,6,9,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:43OO1O1NNCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s2s5s7;s8;s1s3s6;s5;s12;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s4;s8;s8;s12;s12;s5;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033175 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,12,10,13,6,9,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:43OO1O1NNCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s2s5s7;s8;s1s3s6;s5;s12;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s4;s8;s8;s12;s12;s5;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8580.inp" -scrdir="/scratch/" chk=000033175-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033175 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000136 0.000040 0.101194 0.026364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.712220e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.1931936735 270 632 270 83 83 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,12,10,13,6,9,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:43OO1O1NNCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s2s5s7;s8;s1s3s6;s5;s12;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s4;s8;s8;s12;s12;s5;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805163 0.000000 2.324749 5.362418 0.000000 3.602448 4.819763 2.903733 0.000000 2.896637 2.328121 4.304765 4.434763 0.000000 2.426871 3.820923 2.510162 1.462563 3.018154 0.000000 3.307814 2.424325 3.305504 2.452047 2.509107 1.561215 0.000000 4.004847 6.168801 3.390731 1.475836 5.454469 2.512060 3.834141 0.000000 3.554285 1.272001 4.262489 3.880668 1.379620 2.693084 1.539681 5.146047 0.000000 5.429214 7.246667 4.366545 2.474034 6.832412 3.827802 4.909988 1.523603 6.348619 0.000000 1.419458 4.580329 1.241700 2.444353 3.289187 1.542460 2.548837 3.058196 3.373728 4.345712 0.000000 3.999701 2.847341 5.613693 5.898540 1.474452 4.483557 3.890429 6.881892 2.492274 8.282700 4.650327 0.000000 4.137433 4.029972 5.784384 6.741835 2.493464 5.288979 4.849909 7.643000 3.611293 9.067705 5.008816 1.525359 0.000000 5.927409 7.499034 4.337734 2.964037 7.311740 4.334488 5.163991 2.548760 6.688329 1.419015 4.657684 8.786077 9.487317 0.000000 6.527925 8.291710 5.704284 3.660949 7.881153 4.960085 6.056212 2.557502 7.428946 1.416045 5.585823 9.289935 10.152660 2.444378 0.000000 4.173718 4.258090 5.355030 6.786176 3.020197 5.402211 4.886944 7.753347 3.852379 9.091087 4.857642 2.557872 1.419327 9.309266 10.296382 0.000000 4.923709 5.313485 6.815978 7.829979 3.660053 6.368095 6.113472 8.579455 4.893079 10.056845 6.018213 2.555853 1.416504 10.579264 11.067945 2.441451 0.000000 7.326951 8.716286 5.647728 4.318062 8.682752 5.720059 6.452859 3.849056 7.988992 2.455980 6.053370 10.155750 10.874744 1.411701 2.822002 10.662346 11.983519 0.000000 7.823939 9.411758 6.757304 4.827615 9.171632 6.211776 7.191443 3.858690 8.623147 2.458472 6.796905 10.598881 11.463705 2.826297 1.414709 11.538025 12.420724 2.445893 0.000000 8.173513 9.604619 6.736589 5.095297 9.530060 6.533707 7.365029 4.365651 8.873123 2.842275 6.997568 10.992222 11.793566 2.451800 2.449613 11.706256 12.841987 1.415864 1.413348 0.000000 4.980470 5.641069 6.069965 7.891906 4.369708 6.542072 6.156899 8.762063 5.232336 10.085251 5.757800 3.857794 2.459235 10.245557 11.315372 1.411813 2.821461 11.582705 12.542435 12.667035 0.000000 5.628380 6.478009 7.395702 8.810192 4.837777 7.364327 7.173583 9.505482 6.043474 10.968510 6.770361 3.859061 2.460148 11.416687 12.026342 2.823323 1.414358 12.814202 13.363650 13.728337 2.444895 0.000000 5.655536 6.619486 7.065018 8.840678 5.127961 7.443277 7.195734 9.590928 6.188091 10.983957 6.658502 4.371365 2.846130 11.265709 12.143395 2.451015 2.449991 12.630722 13.422756 13.649066 1.415774 1.413307 0.000000 2.407621 3.983824 3.311356 2.165429 2.824034 1.117149 2.197327 2.790532 2.833321 4.238880 2.148207 4.171614 5.079623 5.026994 5.148953 5.473141 5.995820 6.397200 6.497578 7.033859 6.638187 7.079530 7.363809 0.000000 4.283423 2.553463 4.180260 2.539721 3.268685 2.169580 1.106637 3.936368 2.108847 4.811846 3.468324 4.530338 5.675934 5.091684 5.823751 5.820033 6.920336 6.271602 6.884202 7.081155 7.137838 8.064274 8.162331 2.644228 0.000000 3.656477 2.792168 3.034315 2.789516 3.141778 2.190944 1.106177 4.207137 2.157962 5.096319 2.687655 4.439671 5.174830 5.046213 6.364301 4.903733 6.516667 6.273636 7.380034 7.343976 6.069937 7.438347 7.250190 3.095888 1.764344 0.000000 4.461259 4.686648 3.800957 1.024499 4.758448 2.098199 2.536582 2.108622 3.964897 2.674366 3.339100 6.179190 7.181119 3.094936 3.681799 7.276446 8.318945 4.283353 4.729862 4.979850 8.466370 9.381981 9.450905 2.677570 2.170498 2.904452 0.000000 3.493506 6.522922 2.797443 2.095707 5.493618 2.708705 4.168751 1.109601 5.391988 2.157704 2.650505 6.892836 7.446485 2.911095 3.195769 7.465101 8.314697 4.213560 4.417899 4.829399 8.338012 9.111209 9.123922 3.009579 4.534384 4.432830 2.981440 0.000000 4.226009 6.367583 4.183504 2.169753 5.522967 2.871581 4.222881 1.117116 5.344336 2.170508 3.592184 6.864395 7.712382 3.462280 2.634407 8.018434 8.532522 4.624998 4.046359 4.861532 9.064867 9.527030 9.772447 2.702366 4.240232 4.827348 2.601768 1.784701 0.000000 4.407189 3.508651 6.263691 6.271283 2.125451 4.888049 4.482795 7.118554 3.161735 8.556007 5.186653 1.107637 2.166824 9.214205 9.436554 3.461401 2.630867 10.586046 10.784290 11.308742 4.624436 4.042429 4.859867 4.331921 4.994858 5.207418 6.526567 7.171934 6.925456 0.000000 4.862327 2.323878 6.188299 6.286155 2.070891 4.958597 4.036965 7.415356 2.503724 8.730885 5.290629 1.106625 2.185549 9.148413 9.751388 2.938252 3.234007 10.472962 11.008054 11.337882 4.250196 4.461888 4.874310 4.767966 4.511851 4.494202 6.415278 7.536841 7.447343 1.784367 0.000000 1.926713 3.243203 3.664804 4.091450 1.027665 2.630412 2.674632 4.912663 2.096349 6.359380 2.588208 2.154304 2.748452 6.897526 7.408827 3.188743 3.740778 8.299302 8.732787 9.127921 4.374573 4.795928 5.060545 2.356813 3.569314 3.294742 4.613832 4.793341 4.972439 2.611078 2.992434 0.000000 5.399227 6.912634 3.552764 2.711456 6.756189 3.907419 4.593836 2.728973 6.111322 2.168649 4.045415 8.221629 8.830591 1.095598 3.430313 8.527247 9.974059 2.187989 3.921778 3.450776 9.420373 10.752498 10.501989 4.776968 4.663904 4.289712 2.969047 2.898929 3.802582 8.758932 8.554752 6.366786 0.000000 6.530430 8.380806 6.092874 3.958557 7.827198 5.075313 6.249111 2.763300 7.492348 2.178524 5.780507 9.169141 10.074952 3.439496 1.097429 10.361990 10.891901 3.919421 2.179270 3.442450 11.402156 11.890232 12.129625 5.021950 6.008399 6.727207 3.998440 3.406669 2.373033 9.187715 9.681056 7.333179 4.334979 0.000000 4.029025 3.626930 4.788827 6.176002 2.807079 4.878011 4.181887 7.262369 3.273955 8.509063 4.394424 2.754838 2.177254 8.607102 9.767792 1.096580 3.434109 9.922660 10.948638 11.021127 2.179064 3.919881 3.444926 5.144173 5.106988 4.026758 6.607990 7.036504 7.641119 3.817908 2.920257 3.083039 7.773510 9.927499 0.000000 5.321977 5.583482 7.382522 8.077773 3.936696 6.632959 6.441666 8.757143 5.189829 10.258356 6.458989 2.757203 2.177906 10.906141 11.165189 3.436907 1.097386 12.312690 12.546407 13.075776 3.918841 2.178515 3.442353 6.091581 7.144040 6.998803 8.518880 8.560779 8.571513 2.368836 3.439066 4.037706 10.391286 10.886789 4.341425 0.000000 7.889308 9.112480 5.992536 4.995821 9.208782 6.335619 6.916117 4.723230 8.452057 3.447188 6.558952 10.673629 11.331271 2.175726 3.918016 10.995598 12.491484 1.096016 3.439403 2.180299 11.864572 13.267751 12.978851 7.126711 6.760774 6.571038 4.948514 4.995898 5.593224 11.191620 10.936129 8.863755 2.521639 5.015435 10.192451 12.895840 0.000000 8.694053 10.264362 7.768631 5.762508 10.012132 7.107996 8.104582 4.735004 9.491388 3.448841 7.743912 11.409918 12.316636 3.922212 2.179054 12.465191 13.225575 3.440711 1.095925 2.179540 13.485164 14.195647 14.319666 7.282984 7.743874 8.364953 5.621320 5.299151 4.726686 11.519184 11.829270 9.572209 5.017665 2.506557 11.911053 13.286777 4.347228 0.000000 9.247372 10.577331 7.735675 6.158441 10.590274 7.603520 8.377069 5.461519 9.892452 3.938167 8.054672 12.053136 12.857897 3.444855 3.443605 12.740391 13.921914 2.183171 2.180513 1.095892 13.689878 14.800662 14.694232 8.120243 8.053643 8.308197 5.993063 5.902248 5.936984 12.380837 12.370596 10.206108 4.358780 4.348354 12.028781 14.164671 2.513560 2.512829 0.000000 0.995157 5.499696 2.416293 4.364429 3.564204 3.303814 4.106721 4.667180 4.297970 6.006472 1.994146 4.480061 4.277961 6.388740 7.133692 4.099207 4.949737 7.752846 8.380189 8.654178 4.639388 5.410076 5.272261 3.391698 5.136443 4.263975 5.274337 3.975659 4.970290 4.950722 5.367962 2.624177 5.792352 7.187027 4.039837 5.472684 8.242570 9.268068 9.704407 0.000000 5.416304 6.120462 6.117066 8.182223 5.058098 6.925310 6.510196 9.072457 5.742296 10.307216 6.022034 4.732666 3.449756 10.323305 11.597303 2.176103 3.917417 11.609803 12.759327 12.768018 1.095973 3.438855 2.180564 7.177110 7.509598 6.239048 8.770195 8.601833 9.493110 5.592747 5.027392 5.042384 9.426947 11.778822 2.507449 5.014801 11.795348 13.742416 13.755918 4.968894 0.000000 6.441192 7.448356 8.311465 9.701990 5.763231 8.259381 8.150333 10.312310 7.014552 11.797250 7.664566 4.733048 3.449886 12.310691 12.800747 3.919181 2.178421 13.713808 14.158645 14.583351 3.439691 1.095867 2.179104 7.886725 9.021165 8.470162 10.290076 9.892721 10.260654 4.721573 5.343463 5.678992 11.684892 12.601852 5.015736 2.505119 14.201957 14.954892 15.662888 6.196151 4.346842 0.000000 6.483591 7.664944 7.783210 9.750764 6.192535 8.383862 8.184129 10.451923 7.234225 11.822613 7.488242 5.467073 3.941857 12.060598 12.995632 3.444327 3.443922 13.407462 14.257558 14.450217 2.183211 2.180845 1.095727 8.336417 9.175635 8.174026 10.400994 9.913665 10.663084 5.934934 5.948384 6.073233 11.272215 13.001133 4.350814 4.348090 13.718752 15.163544 15.483441 5.981760 2.514354 2.512914 0.000000 C18H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:20,23,18,19,21,22,14,15,16,17,7,8,12,10,13,6,9,11,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,17.3,18.3,21.1,23.1/rA:43OO1O1NNCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s4;s2s5s7;s8;s1s3s6;s5;s12;s10;s10;s13;s13;s14;s15;s18s19;s16;s17;s21s22;s6;s7;s7;s4;s8;s8;s12;s12;s5;s14;s15;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6959726 0.0854214 0.0821305 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= 15931 NPrTT= 81546 LenC2= 12613 LenP2D= 38968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.86D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 249 249 249 249 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1031.33326296151 -1031.15508733293 0.178175628574 -1031.57830885605 -0.423221523114 -1031.48688641298 0.091422443064 -1031.72281293813 -0.235926525147 -1031.77029111879 -0.047478180658 -1031.77111150865 -0.000820389864 -1031.77139993447 -0.000288425817 -1031.77147035035 -0.000070415876 -1031.77147358979 -0.000003239444 -1031.77142979248 0.000043797309 -1031.77143301916 -0.000003226677 -1031.77143231911 0.000000700050 -1031.77143322802 -0.000000908913 -1031.77143326036 -0.000000032337 -1031.77143326228 -0.000000001923 -1031.77143326235 -0.000000000075 -1031.77143326240 -0.000000000050 -1031.77143326 18 1.026653036033e+03 -5.913340349752e+03 2.100722686784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.82D+02 6.80D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.08D+02 2.28D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 3.35D-01 5.68D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 8.59D-05 6.04D-04. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.35D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.50D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.29D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 618 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.521 28.115 165.572 -21.316 12.350 189.961 418.556 58.371 305.318 -56.006 32.613 406.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5161.500S Tue May 2 22:59:13 2017 -18.83570 -18.79005 -18.72907 -14.02386 -14.00032 -10.05574 -10.00295 -9.97184 -9.93746 -9.93569 -9.92698 -9.92217 -9.91606 -9.91299 -9.91262 -9.91190 -9.91185 -9.90996 -9.90743 -9.90691 -9.90635 -9.90549 -9.90095 -1.03741 -0.96030 -0.94358 -0.85155 -0.84334 -0.78155 -0.77675 -0.73158 -0.70211 -0.68282 -0.67982 -0.67308 -0.64979 -0.62568 -0.60916 -0.55663 -0.55222 -0.54474 -0.53778 -0.53468 -0.52760 -0.47899 -0.47730 -0.46955 -0.45673 -0.44694 -0.43257 -0.42657 -0.42004 -0.41503 -0.41060 -0.40233 -0.39876 -0.39360 -0.38653 -0.38009 -0.37563 -0.37303 -0.36896 -0.36083 -0.35765 -0.35280 -0.34302 -0.33509 -0.32617 -0.31771 -0.31442 -0.30644 -0.30264 -0.30146 -0.29914 -0.29726 -0.25408 -0.23405 -0.23251 -0.22619 -0.22310 -0.21365 -0.20115 -0.18739 -0.07726 -0.04627 -0.04407 -0.03949 -0.03728 -0.02025 0.01512 0.05659 0.08151 0.08445 0.08985 0.09221 0.09235 0.09936 0.10306 0.10796 0.11253 0.12015 0.12612 0.13197 0.13269 0.13883 0.13964 0.14372 0.14898 0.15086 0.15380 0.15958 0.16205 0.16585 0.16747 0.17493 0.18675 0.18787 0.19696 0.20263 0.21284 0.22172 0.22486 0.22720 0.23760 0.24104 0.25766 0.26279 0.26880 0.27239 0.27383 0.27937 0.28238 0.29102 0.29545 0.29911 0.30931 0.31572 0.32311 0.32779 0.33366 0.33482 0.34077 0.34723 0.35199 0.35589 0.35783 0.36119 0.36379 0.36796 0.36957 0.38043 0.38322 0.38987 0.39482 0.39940 0.40225 0.40584 0.40927 0.41184 0.41663 0.42294 0.42529 0.42788 0.43556 0.43975 0.45000 0.46242 0.46941 0.48038 0.48644 0.49123 0.49329 0.49832 0.50601 0.50963 0.51816 0.53377 0.55247 0.57639 0.59402 0.60313 0.60602 0.60853 0.62072 0.62427 0.63068 0.65326 0.65448 0.66031 0.68815 0.69679 0.70655 0.72283 0.73739 0.75484 0.76035 0.76578 0.77870 0.79849 0.81532 0.81968 0.83100 0.84955 0.86020 0.87265 0.89661 0.89975 0.90563 0.90757 0.91267 0.92175 0.93455 0.95134 0.96537 0.97269 0.98912 0.99751 1.00542 1.01999 1.03637 1.04351 1.05762 1.06008 1.08947 1.09806 1.11471 1.12969 1.14129 1.14964 1.16592 1.18777 1.19613 1.23833 1.24814 1.27824 1.29524 1.30148 1.32305 1.34171 1.40572 1.43973 1.47893 1.48064 1.53724 1.63074 1.70217 1.73531 22.30156 22.31536 22.38021 22.44638 22.52464 22.53079 22.55036 22.55484 22.57807 22.61292 22.62240 22.64176 22.65390 22.65940 22.67865 22.68335 22.76975 22.77631 31.49186 31.52307 41.43419 41.52846 41.56565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.459067 -0.280097 -0.188599 -0.376243 -0.394023 -0.082025 -0.566925 -0.487870 0.199013 0.428433 0.178094 -0.514771 0.477512 -0.362801 -0.452317 -0.375820 -0.443271 -0.223065 -0.219586 -0.240881 -0.228854 -0.218097 -0.243198 0.238494 0.238476 0.277332 0.270621 0.231329 0.204862 0.224157 0.269882 0.372613 0.274027 0.231918 0.246877 0.232989 0.226736 0.225564 0.228348 0.392911 0.229149 0.227505 0.230666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.066156 -0.280097 -0.188599 -0.105622 -0.021410 0.156469 -0.051117 -0.051679 0.199013 0.428433 0.178094 -0.020731 0.477512 -0.088775 -0.220399 -0.128943 -0.210281 0.003671 0.005978 -0.012533 0.000294 0.009408 -0.012532 0.00000 -2.31002453e-02 -9.66111126e-01 1.28864526e+00 2.82520682e+02 2.81153893e+01 1.65572189e+02 -2.13163258e+01 1.23497897e+01 1.89961365e+02 -15.3713 -8.8287 -4.5481 -2.2931 0.0003 0.0007 0.0011 7.4822 19.8692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9856 3.3479 19.2675 23.9860 27.8120 39.6069 54.1581 56.2908 85.2779 104.6934 134.7755 182.6707 187.1863 206.7068 226.0788 257.9344 269.5148 287.0646 301.2601 356.2565 379.8293 403.1916 406.0760 437.4023 459.8639 471.2133 496.8813 523.5013 548.6269 581.0496 587.4159 615.0208 616.6815 618.3159 639.4067 667.1022 704.5361 704.9492 711.1348 748.7753 751.9624 759.4495 778.7991 805.6178 817.5548 856.7504 858.0655 875.8972 916.6104 918.4400 960.6873 971.8012 978.8273 981.2317 989.9159 990.2031 996.1740 998.0100 1008.0338 1013.5634 1025.2416 1026.4093 1041.7674 1071.4461 1081.6226 1089.2113 1099.1422 1163.5846 1171.3432 1172.2717 1183.1032 1187.0145 1192.0870 1206.6196 1214.1329 1220.8360 1228.4605 1232.1828 1273.1867 1288.5685 1305.4200 1316.9142 1320.0638 1350.3625 1353.2885 1362.3830 1385.7160 1388.4050 1438.1594 1440.8999 1441.2335 1463.1995 1472.9940 1478.1543 1485.5260 1486.5555 1542.8578 1594.3686 1594.5992 1606.0978 1614.4414 1615.1159 1690.8471 2879.7023 2884.4367 2979.3761 2981.9956 3004.3341 3039.4578 3061.1769 3115.5545 3116.3424 3123.2707 3125.9452 3135.4291 3138.6871 3146.1127 3150.6975 3163.4633 3163.8903 3432.1034 3503.3183 3521.0809 4.5333 5.4571 5.8478 4.1702 4.7687 5.8370 5.6300 6.3349 4.8943 4.1705 4.8854 3.7945 4.0453 2.9145 5.7749 4.3940 4.1771 3.3550 4.9016 2.9262 3.3438 2.8107 2.8321 3.4347 3.1272 2.9147 2.7006 2.5040 2.7676 4.2883 2.4698 6.2959 5.8396 2.4097 2.7386 3.5866 2.1286 1.8731 3.3901 1.6373 1.5864 1.3967 3.1142 3.8954 3.8009 1.2536 1.2460 3.0561 1.3982 1.3719 2.5222 2.0216 1.3985 1.3897 5.9100 6.1036 1.3450 1.3527 2.3915 2.7870 2.2312 2.1703 3.2465 3.3506 1.6050 1.8774 3.0061 3.0850 1.0574 1.0540 1.1090 1.1119 1.2904 1.3298 2.6030 1.9795 1.5049 1.2508 1.3861 1.7444 1.3909 1.4131 1.3450 1.4504 1.5358 1.5472 5.6937 4.6052 1.0820 2.1311 2.1294 1.2731 1.2556 1.4477 1.8116 1.5123 1.7513 5.9120 6.1533 4.7616 5.9166 6.0539 8.4512 1.0722 1.0794 1.0878 1.0611 1.0605 1.0999 1.1001 1.0868 1.0870 1.0863 1.0867 1.0913 1.0919 1.0961 1.0958 1.1015 1.1014 1.0814 1.0761 1.0643 0.0003 0.0000 0.0013 0.0014 0.0022 0.0054 0.0097 0.0118 0.0210 0.0269 0.0523 0.0746 0.0835 0.0734 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