Gaussian 09 GINC-KIMIK2065 CBGUSER 000231015 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19232.inp" -scrdir="/scratch/" chk=000231015.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231015 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 8 28 9 29 10 30 11 17 20 7 11 27 8 9 10 21 22 23 24 25 26 12 13 31 14 32 15 16 18 33 19 34 18 19 35 36 37 38 39 1.4301 0.9801 1.4227 0.996 1.4342 0.9799 1.2249 1.3709 1.4499 1.4907 1.4047 1.0161 1.5556 1.5596 1.5522 1.1067 1.1082 1.1122 1.1038 1.1087 1.1075 1.48 1.3457 1.0868 1.4608 1.1036 1.4131 1.408 1.3865 1.0918 1.3945 1.0925 1.4128 1.4026 1.0883 1.0851 1.0937 1.0986 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 17 7 7 11 6 6 6 8 8 9 1 1 1 7 7 21 2 2 2 7 7 23 3 3 3 7 7 25 4 4 6 11 11 13 12 12 14 13 13 15 14 14 18 14 14 19 5 5 18 15 15 17 16 16 17 5 5 5 37 37 38 1 2 3 5 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 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 20 20 20 28 29 30 20 11 27 27 8 9 10 9 10 10 7 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 12 12 13 31 31 14 32 32 15 16 16 18 33 33 19 34 34 18 19 19 17 35 35 17 36 36 37 38 39 38 39 39 110.0556 109.8874 110.0851 118.1497 122.9128 116.6102 120.3458 110.1327 108.1001 109.993 109.4441 107.9979 111.1745 110.5754 110.1707 103.0685 111.5904 110.7282 110.3964 111.3315 103.3958 109.2564 110.6095 112.1417 109.7484 110.9148 102.8072 109.9529 111.1202 111.859 109.8241 120.4154 124.407 115.1762 119.5939 117.9002 122.5058 125.5754 118.9136 115.511 122.1491 118.9652 118.8857 121.0174 119.5577 119.425 121.2585 119.7258 119.0157 112.7172 125.6934 121.5894 118.7546 121.8699 119.3755 118.4943 119.9924 121.5133 110.3267 101.6398 110.3256 110.9758 112.125 110.9781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 30 30 30 20 20 17 17 17 11 11 11 27 27 27 7 7 27 27 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 4 4 6 6 11 11 31 31 12 12 32 32 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 5 5 19 19 5 5 18 18 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 9 9 9 10 10 10 17 17 20 20 20 7 7 7 7 7 7 11 11 11 11 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 7 21 22 7 23 24 7 25 26 18 19 37 38 39 8 9 10 8 9 10 4 12 4 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 13 31 13 31 14 32 14 32 15 16 15 16 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 -74.4766 49.3457 167.1485 -68.4439 172.7755 55.9599 68.5044 -172.6496 -55.7438 179.9588 -0.0485 -62.1945 -179.974 62.2444 59.3697 178.8965 -59.5494 -116.4747 3.0521 124.6062 1.7743 -178.6254 177.4686 -2.931 62.3988 -60.6025 175.9955 -56.3078 -179.3091 57.2889 -177.4694 59.5293 -63.8727 150.1147 -95.5182 27.3533 -89.9249 24.4422 147.3137 29.2936 143.6607 -93.4678 -74.2398 172.0561 48.9166 165.5406 51.8365 -71.3029 45.4611 -68.243 168.6176 -0.1372 179.7797 -179.7195 0.1974 -179.9803 -0.0023 0.1068 -179.9153 -0.189 179.8122 179.8324 -0.1664 179.9998 -0.0015 -0.0015 179.9972 -179.9956 0.0005 0.0056 -179.9983 -0.0037 -179.9959 179.9976 0.0053 -0.0043 179.9932 179.9995 -0.0029 179.998 -0.0095 0.005 179.9975 -179.9931 0.0094 -0.001 -179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9933 LenP2D= 31454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.14D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00259 0.00375 0.00598 0.00768 0.01013 0.01033 0.01036 0.01284 0.01294 0.01662 0.01747 0.01953 0.01956 0.01997 0.02036 0.02048 0.02056 0.02075 0.02088 0.02098 0.02116 0.02154 0.02323 0.02808 0.04707 0.04823 0.04851 0.04917 0.05326 0.05733 0.05808 0.05922 0.06133 0.06485 0.09915 0.10613 0.11486 0.11663 0.11812 0.13539 0.13920 0.14224 0.14516 0.15695 0.15910 0.15993 0.15996 0.16000 0.16000 0.16000 0.16000 0.16007 0.16048 0.16182 0.16305 0.16690 0.16812 0.21898 0.22001 0.22062 0.22209 0.22829 0.23050 0.23117 0.23716 0.24294 0.25001 0.25123 0.25486 0.25639 0.26744 0.28052 0.30261 0.32286 0.32417 0.32767 0.32794 0.32912 0.33079 0.33281 0.33355 0.33838 0.34271 0.34390 0.34534 0.34605 0.34824 0.34984 0.35122 0.35371 0.36221 0.36532 0.38255 0.40257 0.40983 0.41224 0.41722 0.42699 0.44297 0.44404 0.44943 0.45154 0.45766 0.48254 0.49723 0.50916 0.51269 0.51461 0.57124 0.82807 RFO step: Lambda=-2.24670719D-07. 1 2 3 0.00220589 0.00000212 0.00000000 0.00000124 0.00000006 0.00000006 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 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 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 2.76738 1.87127 2.75083 1.88487 2.79521 1.87002 2.41577 2.63963 2.77333 2.80756 2.63763 1.93401 2.94749 2.95860 2.93284 2.08938 2.08453 2.08316 2.10514 2.08102 2.08581 2.81027 2.58782 2.07570 2.76556 2.08015 2.70198 2.68835 2.64491 2.07007 2.66315 2.07258 2.68790 2.67944 2.06765 2.06691 2.09164 2.07749 2.09169 1.89197 1.85183 1.90039 2.05622 2.18128 2.04166 2.05546 1.95055 1.85724 1.93504 1.90830 1.88870 1.92411 1.95266 1.93988 1.83929 1.92383 1.88356 1.92202 1.96001 1.85804 1.92796 1.90631 1.90774 1.90246 1.95637 1.82153 1.94118 1.91185 1.92087 1.90925 2.12482 2.15574 2.00262 2.09657 2.06260 2.12401 2.23578 2.01030 2.03711 2.15659 2.07414 2.05246 2.11616 2.09393 2.07309 2.12863 2.07552 2.07904 2.01021 2.17871 2.09427 2.09511 2.12228 2.06580 2.07975 2.08791 2.11553 1.94007 1.83317 1.94022 1.91642 1.91606 1.91637 -1.34069 0.81826 2.90002 -1.18638 3.01135 0.94828 1.24380 -2.97182 -0.91497 3.13916 -0.00202 -1.06773 -3.13927 1.07235 0.97345 3.05546 -1.13527 -2.06049 0.02152 2.11398 0.03581 -3.10973 3.06897 -0.07657 0.86978 -1.29816 2.88542 -1.18179 2.93345 0.83384 3.00525 0.83731 -1.26230 2.72455 -1.50159 0.57847 -1.44928 0.60777 2.68783 0.62502 2.68206 -1.52106 -1.34733 2.92256 0.82277 2.79093 0.77763 -1.32215 0.70471 -1.30859 2.87482 0.00076 -3.14156 -3.13681 0.00406 3.14153 -0.00010 0.00070 -3.14094 -0.00345 3.13783 3.13819 -0.00371 3.14131 0.00006 0.00002 -3.14123 -3.14088 0.00002 0.00042 3.14132 -0.00037 -3.14138 3.14088 -0.00013 -0.00051 3.14071 -3.14141 -0.00019 -3.14092 0.00011 0.00028 3.14132 3.14131 0.00010 0.00015 -3.14106 0.00005 -0.00002 -0.00004 -0.00003 0.00004 0.00001 0.00020 0.00003 0.00003 -0.00001 -0.00005 0.00000 -0.00006 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00002 -0.00001 0.00003 0.00003 0.00005 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00007 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00011 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 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 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0.00020 -0.00002 0.00002 0.00000 0.00010 -0.00024 0.00014 0.00005 0.00003 -0.00007 0.00000 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00007 -0.00006 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00010 0.00003 -0.00002 -0.00011 -0.00002 -0.00330 -0.00324 -0.00322 -0.00018 -0.00006 0.00020 -0.00026 -0.00018 -0.00012 -0.00012 -0.00013 0.00019 0.00014 0.00009 -0.00294 -0.00294 -0.00256 -0.00117 -0.00117 -0.00080 0.00081 0.00034 -0.00097 -0.00144 0.00059 0.00052 0.00061 0.00053 0.00046 0.00055 0.00023 0.00016 0.00024 0.00067 0.00052 0.00042 0.00085 0.00070 0.00061 0.00072 0.00057 0.00048 -0.00087 -0.00099 -0.00092 -0.00078 -0.00090 -0.00083 -0.00076 -0.00088 -0.00081 -0.00021 -0.00004 0.00028 0.00044 0.00007 0.00002 -0.00011 -0.00016 -0.00061 -0.00065 -0.00056 -0.00060 -0.00009 -0.00014 -0.00006 -0.00010 0.00013 0.00005 0.00009 0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00006 -0.00005 0.00001 0.00003 0.00003 0.00004 0.00004 0.00005 0.00000 -0.00001 -0.00001 -0.00002 2.76743 1.87126 2.75085 1.88487 2.79527 1.87004 2.41605 2.63972 2.77337 2.80744 2.63738 1.93400 2.94737 2.95870 2.93281 2.08935 2.08456 2.08316 2.10511 2.08101 2.08583 2.81023 2.58790 2.07569 2.76555 2.08015 2.70201 2.68840 2.64496 2.07006 2.66317 2.07258 2.68790 2.67942 2.06764 2.06692 2.09164 2.07748 2.09169 1.89195 1.85177 1.90035 2.05615 2.18119 2.04164 2.05542 1.95075 1.85723 1.93479 1.90821 1.88843 1.92453 1.95265 1.93992 1.83936 1.92386 1.88347 1.92198 1.96030 1.85785 1.92790 1.90618 1.90791 1.90236 1.95644 1.82159 1.94119 1.91186 1.92071 1.90927 2.12476 2.15559 2.00282 2.09655 2.06262 2.12401 2.23588 2.01006 2.03725 2.15663 2.07417 2.05238 2.11616 2.09394 2.07309 2.12871 2.07545 2.07903 2.01028 2.17865 2.09426 2.09514 2.12226 2.06579 2.07972 2.08791 2.11555 1.94011 1.83327 1.94025 1.91639 1.91595 1.91635 -1.34399 0.81502 2.89680 -1.18656 3.01129 0.94848 1.24353 -2.97200 -0.91509 3.13904 -0.00215 -1.06754 -3.13913 1.07244 0.97051 3.05252 -1.13783 -2.06166 0.02035 2.11318 0.03662 -3.10940 3.06800 -0.07801 0.87037 -1.29764 2.88602 -1.18126 2.93391 0.83439 3.00548 0.83747 -1.26206 2.72521 -1.50108 0.57889 -1.44842 0.60847 2.68844 0.62574 2.68263 -1.52058 -1.34821 2.92156 0.82185 2.79014 0.77673 -1.32298 0.70395 -1.30947 2.87400 0.00055 3.14158 -3.13653 0.00450 -3.14158 -0.00009 0.00059 -3.14110 -0.00406 3.13719 3.13763 -0.00431 3.14121 -0.00008 -0.00004 -3.14133 -3.14075 0.00008 0.00052 3.14134 -0.00038 -3.14140 3.14092 -0.00010 -0.00057 3.14066 -3.14139 -0.00016 -3.14088 0.00016 0.00033 3.14137 3.14131 0.00009 0.00014 -3.14108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000026 0.006523 0.002206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.718884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 8 28 9 29 10 30 11 17 20 7 11 27 8 9 10 21 22 23 24 25 26 12 13 31 14 32 15 16 18 33 19 34 18 19 35 36 37 38 39 1.4644 0.9902 1.4557 0.9974 1.4792 0.9896 1.2784 1.3968 1.4676 1.4857 1.3958 1.0234 1.5597 1.5656 1.552 1.1057 1.1031 1.1024 1.114 1.1012 1.1038 1.4871 1.3694 1.0984 1.4635 1.1008 1.4298 1.4226 1.3996 1.0954 1.4093 1.0968 1.4224 1.4179 1.0942 1.0938 1.1068 1.0994 1.1069 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 10 17 7 7 11 6 6 6 8 8 9 1 1 1 7 7 21 2 2 2 7 7 23 3 3 3 7 7 25 4 4 6 11 11 13 12 12 14 13 13 15 14 14 18 14 14 19 5 5 18 15 15 17 16 16 17 5 5 5 37 37 38 1 2 3 5 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 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 20 20 20 28 29 30 20 11 27 27 8 9 10 9 10 10 7 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 12 12 13 31 31 14 32 32 15 16 16 18 33 33 19 34 34 18 19 19 17 35 35 17 36 36 37 38 39 38 39 39 108.4018 106.1022 108.8841 117.8127 124.9783 116.9784 117.7692 111.7584 106.4118 110.8695 109.3375 108.2145 110.2432 111.8793 111.1471 105.3837 110.2275 107.92 110.1234 112.3002 106.458 110.4642 109.2237 109.3054 109.0027 112.0916 104.3661 111.2216 109.5408 110.0577 109.3921 121.743 123.5146 114.7419 120.1248 118.1782 121.6971 128.1007 115.1817 116.7176 123.5633 118.8396 117.5971 121.2471 119.9734 118.7795 121.9615 118.9183 119.1202 115.1766 124.8309 119.9926 120.0409 121.5977 118.3615 119.1608 119.6282 121.211 111.1581 105.0329 111.1663 109.8025 109.7822 109.7999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 28 29 29 29 30 30 30 20 20 17 17 17 11 11 11 27 27 27 7 7 27 27 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 4 4 6 6 11 11 31 31 12 12 32 32 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 5 5 19 19 5 5 18 1 1 1 2 2 2 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 8 8 9 9 9 10 10 10 17 17 20 20 20 7 7 7 7 7 7 11 11 11 11 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 7 21 22 7 23 24 7 25 26 18 19 37 38 39 8 9 10 8 9 10 4 12 4 12 1 21 22 1 21 22 1 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 13 31 13 31 14 32 14 32 15 16 15 16 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 -76.8159 46.8826 166.1588 -67.9743 172.5379 54.3324 71.2643 -170.2728 -52.4241 179.8606 -0.1157 -61.1762 -179.867 61.441 55.7747 175.065 -65.0459 -118.0573 1.2331 121.1221 2.0516 -178.1747 175.8391 -4.3871 49.8349 -74.3793 165.3221 -67.7115 168.0743 47.7757 172.1883 47.9741 -72.3245 156.1051 -86.0349 33.1439 -83.0374 34.8226 154.0014 35.8108 153.6707 -87.1504 -77.1965 167.4502 47.1415 159.9083 44.555 -75.7537 40.3768 -74.9765 164.7148 0.0435 180.0017 -179.7258 0.2324 -180.0034 -0.0059 0.04 -179.9626 -0.1975 179.7847 179.8051 -0.2127 179.9836 0.0034 0.0012 -179.979 -179.9589 0.0014 0.0243 179.9846 -0.0211 -179.9879 179.9594 -0.0075 -0.0292 179.9494 -179.9894 -0.0109 -179.9614 0.0066 0.0162 179.9841 179.9838 0.0055 0.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.870624 0.000000 4.891710 2.754709 0.000000 3.790152 5.238329 3.938267 0.000000 10.681213 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85954 0.94323 0.89244 1.07060 1.33781 1.05448 0.27953 0.53441 0.32092 1.13227 0.85955 0.94148 0.89421 1.08537 1.23079 1.14929 0.36260 0.41982 0.34798 1.13226 0.85959 0.93887 0.89419 1.10885 1.01683 1.34307 0.34018 0.27471 0.54380 1.13239 0.85928 0.96513 0.84294 1.30790 1.05784 1.05949 0.43320 0.30360 0.29276 1.13229 0.85938 0.94490 0.88957 0.97593 1.23973 1.23458 0.14049 0.41831 0.41402 1.15920 0.83102 0.81745 0.76866 0.95442 1.07914 1.06171 0.14107 0.37175 0.33556 1.17444 0.81388 0.74132 0.44915 0.74721 0.90269 0.89171 -0.05358 -0.00006 -0.02950 1.17437 0.81416 0.74061 0.64561 0.96979 0.89091 0.73949 0.25888 0.13116 0.07220 1.17437 0.81418 0.73936 0.65015 0.77816 0.92301 0.90104 0.10136 0.20822 0.16792 1.17437 0.81417 0.73997 0.64574 0.98917 0.70883 0.90155 0.30013 0.05588 0.13959 1.17448 0.81399 0.78992 0.21552 0.91273 0.79887 0.80680 0.06084 0.09944 0.10047 1.17429 0.81395 0.74374 0.56345 0.90982 0.86716 0.87350 0.07549 0.20496 0.19840 1.17442 0.81388 0.76149 0.53756 0.92816 0.83083 0.84337 -0.01741 0.18616 0.18384 1.17430 0.81395 0.75543 0.39386 0.91599 0.85534 0.86076 -0.13059 -0.06100 -0.08672 1.17436 0.81398 0.75271 0.54273 0.94077 0.83901 0.84695 0.10639 0.16880 0.16152 1.17438 0.81396 0.75301 0.56477 0.92697 0.84102 0.85010 0.08533 0.19576 0.19246 1.17445 0.81397 0.78137 0.29312 0.79053 0.87426 0.88060 -0.06105 0.06550 0.05366 1.17432 0.81403 0.74921 0.55072 0.92217 0.85562 0.86303 0.05051 0.20503 0.20222 1.17426 0.81408 0.74424 0.52851 0.94091 0.85836 0.86286 0.09027 0.18950 0.17995 1.17432 0.81428 0.75192 0.68350 0.79868 0.92817 0.92550 0.12801 0.16758 0.16723 0.51105 0.23683 0.51271 0.25106 0.50803 0.22194 0.51999 0.30542 0.51185 0.24116 0.50973 0.21600 0.49890 0.20795 0.49284 0.16359 0.47241 0.15278 0.48984 0.15937 0.52099 0.26332 0.50836 0.22567 0.52010 0.25395 0.51695 0.24372 0.51338 0.22618 0.51843 0.23097 0.51637 0.25606 0.51332 0.23814 0.51639 0.25618 -8.3515 -1.2070 -0.1029 8.4389 -123.4185 -118.7634 -121.9094 -8.8448 1.4918 -5.8898 -2.0547 2.6003 -0.5456 -8.8448 1.4918 -5.8898 -525.3729 -15.8268 -1.6551 -18.9734 61.6160 -96.6307 -32.7585 -5.8229 -3.6321 -4.4585 -12033.3964 -762.9165 -740.7165 28.2620 -78.3721 47.1758 -2.9089 38.6429 -18.7405 -2322.3924 -2379.9244 -257.1319 -106.3602 -11.8505 24.7353 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 0 262.15349999999984 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.016251 0.000000 5.000967 2.802299 0.000000 3.596193 5.398781 4.230266 0.000000 10.640895 12.626067 11.322021 8.581315 0.000000 2.896075 3.714162 3.149446 2.336645 9.031167 0.000000 2.505942 2.509935 2.514620 2.923228 10.492043 1.485698 0.000000 1.464433 3.231070 3.824387 3.058505 11.006598 2.521531 1.559744 0.000000 3.064498 1.455676 2.826884 4.417881 11.265192 2.443944 1.565622 2.549745 0.000000 3.834166 2.793280 1.479160 3.159960 11.057811 2.501760 1.551991 2.520870 2.557600 0.000000 3.419002 4.991298 3.969717 1.278373 8.081441 1.395772 2.555980 3.121777 3.798540 3.173312 0.000000 4.460772 6.126985 5.045345 2.438278 6.652963 2.428423 3.850838 4.478842 4.818532 4.518791 1.487133 0.000000 5.415056 7.392892 6.110354 2.882718 5.709958 3.690882 5.018939 5.454353 6.122620 5.520883 2.476095 1.369416 0.000000 6.675494 8.669945 7.370789 4.341525 4.246602 4.975580 6.377089 6.849815 7.353618 6.909756 3.880296 2.547606 1.463472 0.000000 7.203037 8.954231 7.807639 5.330574 3.675994 5.394176 6.871223 7.497522 7.590329 7.531169 4.582900 3.101047 2.549485 1.429826 0.000000 7.683368 9.874799 8.446233 5.110300 3.751691 6.172792 7.496529 7.831149 8.596680 7.911077 4.943831 3.790532 2.484771 1.422615 2.439842 0.000000 9.326500 11.331654 10.017288 7.184777 1.396834 7.698428 9.146167 9.644068 9.980095 9.698528 6.706203 5.297293 4.315955 2.853399 2.444453 2.437994 0.000000 8.527697 10.310312 9.140739 6.673503 2.380068 6.785991 8.265816 8.879885 8.941852 8.914466 5.976001 4.497802 3.824695 2.465672 1.399625 2.815615 1.422375 0.000000 8.950745 11.135603 9.706699 6.509478 2.494797 7.435788 8.807450 9.176456 9.827381 9.251205 6.271010 5.013885 3.794926 2.476378 2.831890 1.409279 1.417899 2.459658 0.000000 11.618878 13.761083 12.354203 9.378810 1.467582 10.103567 11.530559 11.954773 12.416695 12.021160 9.040819 7.682860 6.586748 5.161794 4.895728 4.302505 2.453142 3.728533 2.894537 0.000000 2.129622 4.106946 4.120954 2.512169 10.834024 2.902280 2.201766 1.105650 3.508797 2.663235 3.023672 4.438523 5.188333 6.624419 7.460864 7.448095 9.449833 8.830853 8.831162 11.673953 0.000000 2.053882 2.848374 4.027056 4.077236 12.098938 3.436498 2.169879 1.103085 2.654180 2.831971 4.181974 5.548677 6.550160 7.947496 8.568126 8.930901 10.739641 9.951730 10.278927 13.056625 1.810654 0.000000 2.591185 2.059962 3.917393 4.833160 11.424512 2.902436 2.191548 2.590875 1.102360 3.464061 4.191568 5.120376 6.413190 7.596242 7.779494 8.846821 10.162250 9.103986 10.048381 12.590833 3.677376 2.613815 0.000000 3.854723 2.119876 2.844656 4.716249 10.792235 2.483365 2.201217 3.472363 1.113992 3.029658 3.863067 4.609623 5.962941 7.067285 7.130454 8.382254 9.557284 8.435322 9.535013 12.007316 4.348629 3.735825 1.804409 0.000000 4.051810 2.662930 2.051569 3.908246 12.090686 3.437629 2.182818 2.622717 2.916520 1.101230 4.111157 5.522608 6.485375 7.905059 8.575348 8.856333 10.720735 9.964597 10.220284 13.024402 2.735470 2.513691 3.710361 3.620871 0.000000 4.169363 3.890545 2.142001 2.473239 10.516142 2.663603 2.191345 2.891567 3.504715 1.103764 2.811985 4.152271 4.939744 6.345005 7.126059 7.212942 9.143080 8.489783 8.574699 11.386773 2.616320 3.416450 4.334405 3.890144 1.799492 0.000000 3.326840 3.850348 3.556993 3.231654 8.805855 1.023432 2.152739 3.250367 2.464085 3.250605 2.080068 2.535810 3.901882 4.988937 5.130077 6.305872 7.533804 6.478197 7.461602 9.978490 3.810839 4.065485 2.800231 2.122065 4.178767 3.559906 0.000000 0.990235 4.735095 5.292889 3.078920 9.735061 2.710690 2.814052 2.010146 3.609895 4.119958 2.877072 3.749558 4.586518 5.803684 6.376108 6.770496 8.422823 7.678870 8.022497 10.682207 2.314367 2.870212 3.245213 4.212558 4.523456 4.238791 3.149406 0.000000 4.687412 0.997429 2.064563 5.413478 12.611909 3.832560 2.718009 3.707856 1.979709 2.491093 5.039482 6.163386 7.396241 8.667003 8.968867 9.850370 11.319167 10.317560 11.108609 13.732311 4.416990 3.438699 2.868022 2.311550 2.408331 3.573407 4.011677 5.304462 0.000000 5.268255 3.479088 0.989570 4.050507 10.509767 2.921361 2.785492 4.236804 3.166341 2.028460 3.618095 4.469730 5.512696 6.679442 7.043235 7.776799 9.233544 8.340501 8.983817 11.560544 4.495714 4.644334 4.235785 2.883776 2.877441 2.365559 3.201630 5.399884 2.811325 0.000000 4.744346 6.088477 5.208826 3.389782 6.545653 2.607249 4.090660 4.897078 4.720945 4.905065 2.227284 1.098414 2.159282 2.857839 2.870085 4.253668 5.275573 4.231642 5.287276 7.723856 5.081226 5.907103 4.966048 4.300475 5.939122 4.744976 2.261918 4.111763 6.149362 4.562326 0.000000 5.432769 7.569846 6.185010 2.475325 6.272524 3.976948 5.102018 5.339908 6.397725 5.431526 2.600387 2.090399 1.100769 2.191342 3.505062 2.657623 4.885189 4.656915 4.065985 6.954874 4.858643 6.419686 6.721075 6.398427 6.301769 4.689586 4.434430 4.608472 7.554874 5.688611 3.091852 0.000000 6.742916 8.231388 7.253310 5.244405 4.532688 4.839620 6.322493 7.065157 6.857954 7.077159 4.285734 2.830930 2.799299 2.193035 1.095435 3.439755 3.430320 2.152954 3.927220 5.848787 7.181694 8.093285 7.025552 6.308717 8.133101 6.820332 4.403214 5.997319 8.267666 6.485596 2.232399 3.881614 0.000000 7.615536 9.918884 8.418902 4.820125 4.651972 6.269179 7.467925 7.667787 8.708655 7.765625 4.934051 4.046953 2.678308 2.176165 3.435143 1.096761 3.429467 3.912375 2.166403 4.959425 7.141452 8.749157 8.986852 8.614553 8.637482 6.965066 6.572704 6.709709 9.882149 7.825352 4.739174 2.378838 4.350566 0.000000 9.097723 10.705988 9.648064 7.501232 2.554195 7.335079 8.819425 9.508564 9.334243 9.528194 6.684145 5.198320 4.727144 3.465590 2.181945 3.909438 2.167695 1.094153 3.439071 4.019344 9.562426 10.551956 9.460702 8.735089 10.592877 9.196042 6.891515 8.290439 10.724099 8.822256 4.729053 5.638644 2.500453 5.006169 0.000000 9.752691 12.041804 10.543243 7.202796 2.790485 8.339855 9.664246 9.954416 10.758241 10.040373 7.110025 5.944078 4.654031 3.458646 3.925555 2.169432 2.194086 3.458940 1.093760 2.595773 9.521991 11.052289 10.986778 10.513787 10.974318 9.294373 8.437326 8.810862 12.002967 9.840979 6.308401 4.727492 5.020929 2.483743 4.350065 0.000000 11.415695 13.842753 12.545755 9.283631 2.133432 10.147686 11.539993 11.820875 12.482639 12.085190 9.031941 7.731886 6.576750 5.213519 5.126490 4.228563 2.776096 4.097012 2.880515 1.106848 11.494867 12.920723 12.593883 12.160786 13.047899 11.431297 10.080925 10.451993 13.872533 11.808373 7.861678 6.844771 6.120686 4.753487 4.516144 2.390693 0.000000 12.553391 14.646984 13.270734 10.407987 2.049227 11.023805 12.470303 12.928177 13.291100 12.989270 10.013063 8.620235 7.583003 6.136572 5.710763 5.366018 3.325447 4.428772 3.965048 1.099359 12.688114 14.027110 13.446849 12.833936 14.008173 12.386141 10.836558 11.622246 14.620712 12.453676 8.575346 8.006740 6.581650 6.054619 4.477154 3.689864 1.805040 0.000000 11.812561 13.802297 12.198984 9.288063 2.133553 10.152709 11.551021 12.018161 12.509444 11.901425 9.037174 7.737231 6.580862 5.217195 5.130047 4.231561 2.778095 4.099738 2.882765 1.106873 11.671856 13.118683 12.771873 12.105804 12.898164 11.200441 10.098254 10.889548 13.702576 11.393439 7.867711 6.847825 6.124560 4.756372 4.518531 2.392000 1.810957 1.805031 0.000000 0.9828116 0.0938931 0.0928988 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9875 LenP2D= 31230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.116114938287 -974.084787424672 0.031327513614 -974.369840194232 -0.285052769560 -974.381002620252 -0.011162426020 -974.489992161761 -0.108989541509 -974.493136479038 -0.003144317277 -974.493444358137 -0.000307879098 -974.493628954464 -0.000184596327 -974.493643232511 -0.000014278047 -974.493434027290 0.000209205221 -974.493437663491 -0.000003636201 -974.493436960906 0.000000702584 -974.493437891354 -0.000000930447 -974.493437931948 -0.000000040594 -974.493437933797 -0.000000001849 -974.493437933919 -0.000000000122 -974.493437933939 -0.000000000020 -974.493437934 17 9.707969710093e+02 -5.272235518186e+03 1.830232911201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. -3.28575168e+00 -4.74880019e-01 -4.04865800e-02 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 8 8 8 8 8 7 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 0.000877214 0.007872167 0.024749584 0.026855995 -0.007752809 -0.008670272 0.006373510 -0.027582321 -0.005829774 0.007833973 0.048407372 -0.050366727 -0.008401398 -0.005302908 0.005615312 0.004925596 0.001059447 -0.000438253 -0.003874962 0.010650114 -0.007138692 0.007244154 0.001756284 -0.008347748 0.001313340 0.007218566 0.006474885 0.005432787 0.012951672 -0.002439566 -0.005023595 -0.043276668 0.045537558 0.020053278 -0.003392762 0.003439621 -0.021117433 0.008711454 -0.008939697 0.011139087 0.004417632 -0.004762229 0.003971315 -0.005757246 0.005989902 0.003054431 0.004571933 -0.004842529 0.001971825 -0.006643619 0.006947091 0.004787407 -0.000206867 0.000181417 -0.005487327 0.002111668 -0.002165241 -0.005606304 -0.008834842 0.009282228 0.002816768 -0.003342866 -0.004055557 -0.002983135 -0.004561655 -0.005491556 -0.009345670 -0.002006634 -0.003756492 -0.009071307 -0.001945004 0.002148126 -0.005615345 0.004612562 0.004200096 0.002653654 0.003230077 0.004841360 -0.003681323 -0.003599716 0.003540058 -0.008158779 0.000232983 0.001429224 -0.003477674 0.002106063 0.000497394 -0.007348959 -0.003451752 0.000188925 -0.001225578 -0.004393944 0.004707350 0.004122071 -0.002452650 0.002603971 0.000479599 -0.001465425 0.001547175 0.001914761 0.001578834 -0.001672133 -0.002457174 -0.001786287 0.001896781 -0.004396791 0.002697798 -0.002787400 -0.002399079 0.008346468 -0.001462247 -0.005684964 0.004114564 -0.004258178 -0.002463968 0.001108320 -0.008393767 0.050366727 0.011199738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.509143424855 -974.509221537636 -0.000078112781 -974.509218664571 0.000002873064 -974.509223221125 -0.000004556553 -974.508996886297 0.000226334828 -974.508998643192 -0.000001756896 -974.508997275676 0.000001367517 -974.508999376639 -0.000002100963 -974.508999431824 -0.000000055185 -974.508999432087 -0.000000000263 -974.508999432195 -0.000000000108 -974.508999432187 0.000000000008 -974.508999432 12 9.698986097845e+02 -5.237033055190e+03 1.813106529491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812213 -18.777841 -18.757729 -18.750310 -18.735846 -14.038210 -10.009178 -9.985075 -9.965869 -9.956056 -9.948570 -9.945740 -9.938853 -9.929716 -9.927134 -9.926686 -9.925914 -9.924528 -9.921533 -9.919037 -0.988037 -0.951454 -0.942675 -0.925289 -0.918422 -0.851425 -0.797739 -0.741387 -0.719672 -0.700309 -0.686769 -0.652020 -0.629882 -0.608476 -0.590851 -0.572582 -0.551798 -0.528119 -0.517962 -0.496114 -0.476852 -0.466984 -0.457412 -0.446151 -0.440575 -0.438758 -0.429036 -0.424216 -0.418752 -0.411836 -0.394115 -0.387543 -0.378927 -0.375991 -0.365277 -0.358905 -0.355895 -0.352009 -0.343907 -0.341439 -0.333498 -0.321686 -0.311238 -0.301904 -0.295865 -0.275762 -0.274637 -0.255865 -0.246857 -0.245745 -0.233434 -0.216952 -0.211817 -0.207378 -0.200656 -0.097672 -0.055609 -0.021677 0.013816 0.027729 0.029428 0.036604 0.055445 0.072899 0.076365 0.078201 0.092182 0.097465 0.099538 0.105540 0.115724 0.125838 0.132482 0.136943 0.142870 0.147130 0.149085 0.154698 0.155554 0.161620 0.168811 0.173126 0.184749 0.185525 0.193621 0.199366 0.204761 0.213772 0.216918 0.223803 0.228052 0.237026 0.245710 0.254410 0.259384 0.264759 0.279339 0.282375 0.283563 0.289090 0.298957 0.306184 0.309790 0.326768 0.331291 0.339694 0.341185 0.348367 0.351970 0.353510 0.365736 0.373046 0.376696 0.378239 0.386726 0.388976 0.398192 0.400102 0.402545 0.406978 0.413354 0.420741 0.423564 0.427654 0.438356 0.443253 0.462636 0.469392 0.484346 0.491102 0.511232 0.518355 0.526775 0.547925 0.581965 0.592560 0.610438 0.620567 0.627084 0.638636 0.647945 0.649035 0.658550 0.688046 0.708448 0.720448 0.732591 0.764679 0.766768 0.782197 0.790181 0.800897 0.812659 0.827270 0.839717 0.846807 0.857232 0.873258 0.890715 0.898559 0.915533 0.925465 0.929420 0.938933 0.948247 0.968238 0.981738 0.997622 1.009099 1.021586 1.028905 1.031260 1.050845 1.062343 1.076666 1.079644 1.093194 1.115692 1.126451 1.148774 1.163374 1.177668 1.187885 1.210751 1.228012 1.237998 1.257311 1.290032 1.321214 1.325308 1.418484 1.453561 1.527495 1.612321 1.682716 1.744267 1.763824 1.768706 22.262075 22.440938 22.459519 22.496772 22.501771 22.555293 22.574798 22.578818 22.593375 22.644433 22.653725 22.710466 22.740238 22.771089 31.527499 41.464233 41.490499 41.523227 41.537496 41.581486 29.116374 29.119034 29.118843 29.118452 29.117518 22.045137 15.957636 15.957010 15.958244 15.958926 15.958412 15.958744 15.958585 15.954673 15.953953 15.954539 15.954689 15.954276 15.954204 15.953637 2.545325 2.352718 2.516878 2.547859 2.601106 2.146603 1.531015 1.626315 1.686191 1.602436 1.699883 1.648289 1.534894 1.701254 1.720643 1.432718 1.674977 1.589066 1.432475 1.476521 1.340354 1.558386 1.459118 1.494511 1.436576 1.293167 1.174630 1.384541 1.387283 1.459197 1.241373 1.536734 1.483708 1.527838 1.430941 1.259990 1.508246 1.694189 1.502349 1.485635 1.651301 1.572730 1.407883 1.887600 1.999488 2.096197 2.124304 1.531853 1.942815 1.416124 2.186300 2.237182 2.220989 2.305080 1.620640 1.631709 1.376813 1.826509 1.524881 1.904326 1.673699 1.630789 1.514603 1.829641 1.293970 1.200932 1.648496 1.716903 1.353972 1.571201 1.407900 1.308107 1.389106 1.684049 1.490265 1.553704 1.477208 1.187072 1.579895 1.503531 1.397123 2.071359 1.599002 1.669905 1.700505 1.629294 1.496499 1.763833 1.105645 1.523016 1.349823 1.742795 1.815347 1.340383 1.384089 1.770776 1.403771 1.684684 1.839343 1.602312 1.446703 1.430972 1.483737 1.743159 1.948145 1.567028 1.634306 1.722032 2.376560 1.702083 1.877823 1.847460 2.199303 2.181613 1.688635 1.735390 1.976133 1.557061 2.236278 1.608168 2.119940 2.114160 2.044598 1.620226 1.866125 2.439951 1.994190 2.057748 1.796474 2.404733 2.011102 1.759861 2.177935 2.412914 2.956058 2.391708 2.357968 2.402598 2.862149 2.245799 2.262380 2.481541 2.499932 2.357601 2.427015 2.506460 2.493215 2.769462 2.475707 2.622125 2.550013 2.602824 2.683264 2.805915 3.035304 2.931606 2.899327 3.087626 2.863087 2.896365 2.950508 2.867791 2.879408 2.861079 2.768724 2.849374 2.940925 2.851324 2.678689 3.019322 3.071562 2.498162 2.659337 2.714521 2.699489 2.867903 2.791474 2.883319 2.872388 2.835033 2.733728 2.713689 2.830970 2.723373 2.702164 2.851725 2.825050 3.122917 2.802531 2.758957 2.888816 3.031138 3.960498 4.896173 4.793088 5.115848 4.995418 5.196360 57.410844 57.407483 57.411102 57.392247 57.406312 57.407262 57.396613 57.398521 57.396973 57.382593 57.391259 57.398965 57.396719 57.381413 80.071696 105.851469 105.850901 105.847470 105.841780 105.843336 9.698986097845D+02 PT4231.500S Wed Jan 3 21:53:06 2018 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 O O O O O N 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 -0.425242 -0.423360 -0.452345 -0.254538 -0.249190 -0.519986 0.362743 -0.437177 -0.457761 -0.469407 0.226950 -0.424761 -0.242317 0.508683 -0.347210 -0.397764 0.333597 -0.386869 -0.382935 -0.539181 0.252118 0.236229 0.270037 0.174591 0.246992 0.274267 0.293151 0.343568 0.374808 0.350790 0.215691 0.265972 0.225958 0.239325 0.260436 0.250602 0.227571 0.248540 0.227424 0.00000 -14.03821 -10.00918 -9.98508 -9.96587 -9.95606 -9.94857 -9.94574 -9.93885 -9.92972 -9.92713 -9.92669 -9.92591 -9.92453 -9.92153 -9.91904 -0.98804 -0.95145 -0.94267 -0.92529 -0.91842 -0.85143 -0.79774 -0.74139 -0.71967 -0.70031 -0.68677 -0.65202 -0.62988 -0.60848 -0.59085 -0.57258 -0.55180 -0.52812 -0.51796 -0.49611 -0.47685 -0.46698 -0.45741 -0.44615 -0.44058 -0.43876 -0.42904 -0.42422 -0.41875 -0.41184 -0.39412 -0.38754 -0.37893 -0.37599 -0.36528 -0.35891 -0.35590 -0.35201 -0.34391 -0.34144 -0.33350 -0.32169 -0.31124 -0.30190 -0.29586 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AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000231015 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19990.inp" -scrdir="/scratch/" chk=000231015-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 000231015 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000062 0.082381 0.027710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.5189310332 238 556 238 75 75 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 39 39 39 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 0 262.15349999999984 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.016251 0.000000 5.000967 2.802299 0.000000 3.596193 5.398781 4.230266 0.000000 10.640895 12.626067 11.322020 8.581315 0.000000 2.896075 3.714163 3.149446 2.336645 9.031166 0.000000 2.505942 2.509935 2.514620 2.923227 10.492043 1.485698 0.000000 1.464434 3.231070 3.824387 3.058505 11.006598 2.521532 1.559744 0.000000 3.064498 1.455676 2.826884 4.417881 11.265191 2.443944 1.565622 2.549745 0.000000 3.834166 2.793280 1.479160 3.159960 11.057811 2.501761 1.551991 2.520870 2.557601 0.000000 3.419003 4.991298 3.969716 1.278372 8.081441 1.395772 2.555980 3.121777 3.798540 3.173312 0.000000 4.460772 6.126985 5.045346 2.438278 6.652962 2.428423 3.850838 4.478842 4.818532 4.518791 1.487134 0.000000 5.415056 7.392892 6.110354 2.882717 5.709958 3.690882 5.018939 5.454353 6.122620 5.520883 2.476095 1.369416 0.000000 6.675495 8.669945 7.370789 4.341525 4.246601 4.975580 6.377089 6.849816 7.353618 6.909756 3.880296 2.547607 1.463473 0.000000 7.203037 8.954231 7.807639 5.330573 3.675994 5.394175 6.871222 7.497522 7.590328 7.531169 4.582900 3.101046 2.549485 1.429825 0.000000 7.683368 9.874799 8.446233 5.110300 3.751691 6.172792 7.496528 7.831149 8.596680 7.911076 4.943831 3.790532 2.484771 1.422615 2.439842 0.000000 9.326500 11.331654 10.017288 7.184776 1.396834 7.698428 9.146167 9.644068 9.980095 9.698527 6.706203 5.297293 4.315954 2.853399 2.444453 2.437994 0.000000 8.527697 10.310312 9.140738 6.673502 2.380068 6.785990 8.265816 8.879885 8.941852 8.914466 5.976001 4.497802 3.824695 2.465672 1.399625 2.815614 1.422375 0.000000 8.950745 11.135603 9.706699 6.509478 2.494797 7.435787 8.807450 9.176456 9.827381 9.251205 6.271010 5.013885 3.794925 2.476377 2.831889 1.409279 1.417899 2.459658 0.000000 11.618878 13.761083 12.354203 9.378809 1.467583 10.103566 11.530559 11.954774 12.416695 12.021159 9.040819 7.682859 6.586748 5.161794 4.895728 4.302505 2.453142 3.728533 2.894537 0.000000 2.129621 4.106945 4.120954 2.512169 10.834024 2.902280 2.201766 1.105650 3.508797 2.663235 3.023672 4.438523 5.188334 6.624420 7.460863 7.448095 9.449833 8.830852 8.831162 11.673953 0.000000 2.053882 2.848374 4.027056 4.077236 12.098938 3.436499 2.169880 1.103085 2.654181 2.831971 4.181975 5.548677 6.550161 7.947497 8.568126 8.930901 10.739642 9.951730 10.278927 13.056625 1.810654 0.000000 2.591185 2.059962 3.917393 4.833159 11.424511 2.902436 2.191548 2.590875 1.102359 3.464061 4.191567 5.120376 6.413190 7.596242 7.779494 8.846820 10.162250 9.103985 10.048380 12.590832 3.677376 2.613815 0.000000 3.854723 2.119876 2.844655 4.716249 10.792234 2.483365 2.201217 3.472363 1.113992 3.029658 3.863067 4.609623 5.962941 7.067285 7.130454 8.382254 9.557284 8.435322 9.535012 12.007315 4.348628 3.735825 1.804409 0.000000 4.051810 2.662929 2.051569 3.908246 12.090686 3.437629 2.182818 2.622717 2.916520 1.101230 4.111158 5.522609 6.485375 7.905060 8.575348 8.856333 10.720735 9.964597 10.220284 13.024402 2.735471 2.513692 3.710360 3.620870 0.000000 4.169363 3.890545 2.142001 2.473239 10.516142 2.663603 2.191345 2.891567 3.504715 1.103764 2.811984 4.152271 4.939744 6.345005 7.126058 7.212942 9.143080 8.489782 8.574699 11.386772 2.616321 3.416451 4.334405 3.890144 1.799492 0.000000 3.326840 3.850348 3.556993 3.231654 8.805854 1.023432 2.152739 3.250367 2.464084 3.250605 2.080068 2.535811 3.901883 4.988937 5.130077 6.305872 7.533804 6.478197 7.461602 9.978490 3.810839 4.065486 2.800230 2.122064 4.178767 3.559906 0.000000 0.990235 4.735095 5.292889 3.078920 9.735061 2.710690 2.814051 2.010146 3.609894 4.119958 2.877072 3.749558 4.586518 5.803684 6.376108 6.770495 8.422823 7.678870 8.022497 10.682208 2.314367 2.870211 3.245212 4.212557 4.523455 4.238790 3.149406 0.000000 4.687412 0.997430 2.064563 5.413478 12.611909 3.832560 2.718009 3.707856 1.979709 2.491093 5.039481 6.163386 7.396241 8.667003 8.968867 9.850370 11.319167 10.317559 11.108608 13.732311 4.416989 3.438699 2.868021 2.311549 2.408331 3.573407 4.011677 5.304461 0.000000 5.268255 3.479088 0.989570 4.050507 10.509767 2.921361 2.785491 4.236804 3.166341 2.028460 3.618095 4.469730 5.512696 6.679443 7.043235 7.776799 9.233544 8.340500 8.983817 11.560544 4.495714 4.644335 4.235785 2.883775 2.877441 2.365559 3.201630 5.399883 2.811325 0.000000 4.744347 6.088477 5.208826 3.389782 6.545652 2.607249 4.090660 4.897079 4.720945 4.905065 2.227284 1.098414 2.159282 2.857840 2.870084 4.253668 5.275572 4.231641 5.287275 7.723855 5.081227 5.907105 4.966048 4.300476 5.939123 4.744977 2.261919 4.111763 6.149362 4.562326 0.000000 5.432769 7.569847 6.185011 2.475326 6.272524 3.976949 5.102018 5.339909 6.397726 5.431526 2.600387 2.090400 1.100768 2.191342 3.505062 2.657622 4.885188 4.656915 4.065985 6.954873 4.858644 6.419687 6.721075 6.398427 6.301769 4.689586 4.434431 4.608472 7.554874 5.688611 3.091852 0.000000 6.742916 8.231388 7.253309 5.244404 4.532688 4.839619 6.322493 7.065157 6.857953 7.077158 4.285734 2.830929 2.799299 2.193035 1.095435 3.439755 3.430320 2.152954 3.927220 5.848788 7.181693 8.093285 7.025551 6.308717 8.133100 6.820331 4.403213 5.997318 8.267665 6.485596 2.232398 3.881614 0.000000 7.615535 9.918884 8.418901 4.820124 4.651972 6.269179 7.467924 7.667787 8.708655 7.765625 4.934051 4.046953 2.678307 2.176164 3.435143 1.096761 3.429467 3.912375 2.166404 4.959425 7.141452 8.749157 8.986851 8.614553 8.637481 6.965066 6.572704 6.709708 9.882148 7.825352 4.739174 2.378837 4.350567 0.000000 9.097723 10.705988 9.648064 7.501231 2.554194 7.335079 8.819425 9.508564 9.334243 9.528194 6.684145 5.198320 4.727145 3.465590 2.181946 3.909438 2.167695 1.094153 3.439071 4.019344 9.562426 10.551956 9.460702 8.735089 10.592877 9.196042 6.891515 8.290439 10.724099 8.822256 4.729052 5.638643 2.500453 5.006169 0.000000 9.752691 12.041804 10.543243 7.202796 2.790485 8.339855 9.664246 9.954416 10.758241 10.040374 7.110025 5.944078 4.654031 3.458646 3.925555 2.169432 2.194087 3.458940 1.093761 2.595773 9.521991 11.052290 10.986778 10.513788 10.974318 9.294373 8.437326 8.810862 12.002967 9.840979 6.308401 4.727492 5.020930 2.483743 4.350065 0.000000 11.415695 13.842753 12.545754 9.283631 2.133433 10.147685 11.539993 11.820876 12.482639 12.085189 9.031941 7.731885 6.576750 5.213519 5.126490 4.228563 2.776097 4.097012 2.880515 1.106848 11.494867 12.920724 12.593882 12.160786 13.047899 11.431297 10.080925 10.451993 13.872532 11.808373 7.861678 6.844771 6.120687 4.753487 4.516144 2.390693 0.000000 12.553391 14.646984 13.270733 10.407987 2.049228 11.023804 12.470303 12.928177 13.291100 12.989270 10.013063 8.620235 7.583003 6.136571 5.710763 5.366018 3.325447 4.428772 3.965049 1.099359 12.688114 14.027110 13.446849 12.833936 14.008173 12.386141 10.836558 11.622246 14.620712 12.453676 8.575345 8.006739 6.581651 6.054619 4.477154 3.689864 1.805040 0.000000 11.812562 13.802298 12.198984 9.288063 2.133554 10.152709 11.551021 12.018162 12.509443 11.901425 9.037174 7.737231 6.580862 5.217194 5.130047 4.231562 2.778096 4.099738 2.882765 1.106873 11.671856 13.118684 12.771872 12.105804 12.898164 11.200440 10.098254 10.889549 13.702576 11.393439 7.867710 6.847825 6.124561 4.756372 4.518531 2.392000 1.810957 1.805032 0.000000 C14H19NO5 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 0 262.15349999999984 AuxInfo=1/0/N:20,15,16,13,18,19,12,8,9,10,14,17,11,7,6,1,2,3,4,5/E:(2,3)(5,6)(8,9,10)(16,17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,19.1/rA:39OOOO1ONCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s7;s3s7;s4s6;s11;s12;s13;s14;s14;s5;s15s17;s16s17;s5;s8;s8;s9;s9;s10;s10;s6;s1;s2;s3;s12;s13;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9828116 0.0938932 0.0928988 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= 12561 NPrTT= 64023 LenC2= 9875 LenP2D= 31230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.50D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -974.145524429743 -974.054623252074 0.090901177668 -974.359115786788 -0.304492534713 -974.438974615964 -0.079858829176 -974.504965682975 -0.065991067012 -974.508571682894 -0.003605999918 -974.508862198676 -0.000290515782 -974.509044080345 -0.000181881669 -974.509060826433 -0.000016746088 -974.508956786539 0.000104039894 -974.508958810916 -0.000002024377 -974.508957584025 0.000001226890 -974.508959675747 -0.000002091721 -974.508959797207 -0.000000121460 -974.508959800807 -0.000000003599 -974.508959800883 -0.000000000077 -974.508959800934 -0.000000000051 -974.508959801 17 9.698987849296e+02 -5.237033202577e+03 1.813106526813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.04D+03 2.89D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.82D+02 4.75D+00. 117 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.09D+00 1.21D-01. 117 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 4.79D-04 2.52D-03. 81 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 6.93D-08 3.09D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.25D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.807 -0.665 139.982 -0.064 23.661 126.147 623.412 -2.455 269.215 0.409 80.331 228.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3203.200S Wed Jan 3 22:06:40 2018 -18.81221 -18.77784 -18.75772 -18.75032 -18.73584 -14.03819 -10.00917 -9.98508 -9.96587 -9.95605 -9.94856 -9.94575 -9.93885 -9.92972 -9.92714 -9.92669 -9.92592 -9.92453 -9.92153 -9.91904 -0.98804 -0.95145 -0.94268 -0.92529 -0.91843 -0.85142 -0.79774 -0.74139 -0.71967 -0.70031 -0.68677 -0.65202 -0.62988 -0.60848 -0.59085 -0.57258 -0.55180 -0.52812 -0.51796 -0.49611 -0.47685 -0.46698 -0.45741 -0.44615 -0.44058 -0.43876 -0.42904 -0.42421 -0.41875 -0.41183 -0.39412 -0.38754 -0.37893 -0.37599 -0.36528 -0.35891 -0.35590 -0.35201 -0.34391 -0.34144 -0.33350 -0.32169 -0.31124 -0.30191 -0.29587 -0.27576 -0.27464 -0.25587 -0.24686 -0.24575 -0.23343 -0.21695 -0.21182 -0.20738 -0.20066 -0.09768 -0.05562 -0.02168 0.01382 0.02772 0.02942 0.03660 0.05545 0.07290 0.07636 0.07820 0.09219 0.09745 0.09954 0.10554 0.11571 0.12584 0.13248 0.13694 0.14287 0.14712 0.14908 0.15470 0.15555 0.16162 0.16881 0.17313 0.18474 0.18552 0.19362 0.19936 0.20477 0.21377 0.21691 0.22380 0.22804 0.23702 0.24569 0.25434 0.25933 0.26475 0.27934 0.28237 0.28355 0.28907 0.29892 0.30617 0.30978 0.32677 0.33129 0.33968 0.34118 0.34834 0.35197 0.35348 0.36574 0.37305 0.37671 0.37824 0.38672 0.38898 0.39820 0.40010 0.40255 0.40697 0.41335 0.42074 0.42356 0.42763 0.43835 0.44326 0.46265 0.46941 0.48436 0.49111 0.51125 0.51838 0.52680 0.54796 0.58196 0.59256 0.61043 0.62057 0.62710 0.63865 0.64801 0.64904 0.65855 0.68806 0.70846 0.72044 0.73259 0.76468 0.76677 0.78221 0.79019 0.80092 0.81267 0.82730 0.83973 0.84681 0.85722 0.87326 0.89070 0.89856 0.91554 0.92546 0.92940 0.93892 0.94825 0.96823 0.98173 0.99761 1.00909 1.02159 1.02894 1.03126 1.05085 1.06235 1.07666 1.07964 1.09315 1.11572 1.12647 1.14875 1.16337 1.17767 1.18789 1.21074 1.22800 1.23800 1.25730 1.29005 1.32120 1.32526 1.41844 1.45356 1.52747 1.61231 1.68271 1.74426 1.76382 1.76871 22.26207 22.44094 22.45952 22.49677 22.50177 22.55529 22.57479 22.57882 22.59337 22.64444 22.65372 22.71046 22.74023 22.77108 31.52752 41.46423 41.49050 41.52323 41.53750 41.58148 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 O O O O O N 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 -0.436629 -0.429992 -0.464554 -0.293925 -0.257092 -0.489048 0.354961 -0.418116 -0.443759 -0.453493 0.206874 -0.414119 -0.240160 0.497741 -0.352668 -0.395158 0.325809 -0.361296 -0.366524 -0.536533 0.241274 0.244240 0.269114 0.166751 0.248321 0.271966 0.298909 0.353046 0.376102 0.353016 0.210242 0.268300 0.227510 0.237154 0.254193 0.245482 0.226085 0.250120 0.225856 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 O O O O O N C C C C C C C C C C C C C C -0.083583 -0.053890 -0.111537 -0.293925 -0.257092 -0.190139 0.354961 0.067398 -0.007894 0.066794 0.206874 -0.203877 0.028139 0.497741 -0.125158 -0.158004 0.325809 -0.107102 -0.121041 0.165527 0.00000 3.09086140e+00 -5.98957025e-01 3.35871396e-01 3.67806576e+02 -6.65049027e-01 1.39981969e+02 -6.40599745e-02 2.36611406e+01 1.26146695e+02 -18.4165 -3.7589 0.0006 0.0006 0.0011 3.2745 17.9210 24.6208 40.4169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3130 23.8822 40.3019 44.3172 62.5513 85.6400 109.9133 111.6184 125.6518 141.7188 162.1936 177.2843 187.8196 192.9293 236.4960 242.1631 258.4079 275.9886 295.0355 302.8256 339.2112 342.9547 365.0959 381.5017 391.4374 420.3524 425.6730 452.4087 516.1647 538.7679 550.6458 553.8044 632.6353 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