Gaussian 09 GINC-KIMIK2066 CBGUSER 000147416 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.1311 0 1 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7862.inp" -scrdir="/scratch/" chk=000147416.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 000147416 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 8 8 8 9 9 10 10 11 11 11 12 12 13 6 23 24 7 25 6 7 8 5 6 9 7 10 11 14 15 12 16 13 17 18 19 20 13 21 22 1.3559 1.0123 1.0115 1.2857 1.0243 1.3461 1.4876 1.4837 1.3901 1.4628 1.3868 1.4526 1.3829 1.5222 1.0967 1.0961 1.4003 1.0849 1.3941 1.0834 1.0947 1.0953 1.0952 1.4052 1.0869 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 23 7 6 6 7 5 5 6 4 4 7 1 1 3 2 2 3 3 3 3 11 11 14 4 4 12 5 5 13 8 8 8 18 18 19 9 9 13 10 10 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 23 24 24 25 7 8 8 6 9 9 7 10 10 3 4 4 3 5 5 11 14 15 14 15 15 12 16 16 13 17 17 18 19 20 19 20 20 13 21 21 12 22 22 119.7348 120.6688 119.5952 111.3055 108.1659 129.9625 121.8716 109.1617 119.4759 131.3624 107.0559 123.3212 129.6229 129.8196 121.1802 109.0001 126.6524 126.7312 106.6164 112.2423 109.809 110.349 108.7794 109.6559 105.7895 118.5751 121.6983 119.7266 117.1904 122.2812 120.5284 110.1516 111.2721 111.2346 107.9392 107.9562 108.1596 120.8724 119.6284 119.4992 120.565 119.846 119.589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 7 7 8 8 6 6 8 8 6 6 6 7 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 3 14 14 14 15 15 15 4 4 16 16 5 5 17 17 9 9 21 21 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 3 4 3 5 1 4 1 4 2 5 2 5 11 14 15 11 14 15 7 10 7 10 1 3 1 3 12 16 12 16 2 3 2 3 13 17 13 17 18 19 20 18 19 20 18 19 20 13 21 13 21 12 22 12 22 10 22 10 22 0.3141 -179.6614 179.9074 -0.0681 179.9645 0.0474 -179.9768 0.001 0.0163 179.9941 -179.9438 -0.0132 0.0624 179.993 -90.0036 31.1267 147.3621 89.9888 -148.881 -32.6456 -0.0202 179.9615 -179.9931 -0.0114 179.9924 0.0123 -0.0391 179.9808 0.025 179.9929 -179.9409 0.027 179.9509 0.0204 -0.0292 -179.9597 -0.0069 -179.9935 179.9703 -0.0163 179.7204 60.054 -60.616 58.0002 -61.6661 177.6638 -57.2543 -176.9206 62.4094 -0.021 179.9817 -179.9895 0.0132 0.0111 -179.9886 179.998 -0.0018 0.0027 -179.9975 -180.0 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4984 LenP2D= 17436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.06D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00442 0.00501 0.01353 0.01458 0.01828 0.01973 0.02028 0.02050 0.02093 0.02101 0.02184 0.02197 0.02220 0.02250 0.02276 0.02931 0.04085 0.04258 0.05333 0.05590 0.05763 0.09496 0.12848 0.15226 0.15521 0.15942 0.15998 0.16000 0.16004 0.16009 0.16056 0.16240 0.17983 0.19916 0.21903 0.21991 0.22739 0.24074 0.24717 0.24945 0.25243 0.25725 0.30259 0.31373 0.34039 0.34132 0.34236 0.34281 0.34428 0.34869 0.35170 0.35229 0.35402 0.35497 0.36631 0.37658 0.40765 0.42743 0.44307 0.44962 0.45242 0.45669 0.45710 0.47756 0.48826 0.52721 0.54899 0.74960 RFO step: Lambda=-3.23950639D-09. 1 2 3 0.00230416 0.00000354 0.00000000 0.00000263 0.00000053 0.00000053 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 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 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 2.60932 1.92116 1.91926 2.49628 1.97059 2.63443 2.78573 2.84551 2.69059 2.81415 2.65400 2.85834 2.64335 2.93819 2.09809 2.08996 2.69036 2.07275 2.69225 2.07250 2.09017 2.08944 2.08525 2.66902 2.07046 2.06997 2.10467 2.11397 2.06380 1.95892 1.89376 2.23482 2.15443 1.87672 2.10778 2.29869 1.87697 2.11307 2.29314 2.23213 2.13265 1.91841 2.15172 2.27255 1.85892 1.96987 1.93428 1.89279 1.91184 1.88784 1.86348 2.06539 2.13137 2.08642 2.06890 2.11629 2.09799 1.93609 1.94419 1.91353 1.89121 1.88932 1.88800 2.10903 2.08744 2.08671 2.10220 2.09226 2.08873 -0.00250 -3.14057 -3.10178 0.04333 3.13339 -0.00624 -3.13861 -0.00018 -0.01697 3.12145 -3.13938 0.00065 0.02105 -3.12211 -1.69889 0.45280 2.49296 1.42003 -2.71146 -0.67131 0.00077 3.14089 -3.14005 0.00007 3.13825 -0.00038 -0.00422 3.14033 0.00018 -3.14000 -3.14043 0.00257 3.13899 -0.00088 -0.00092 -3.14079 -0.00019 3.14139 3.13953 -0.00208 -3.13490 1.03997 -1.04920 0.98419 -1.12412 3.06990 -1.04072 3.13416 1.04499 -0.00030 -3.14102 3.13992 -0.00080 0.00007 3.14101 -3.14151 -0.00057 0.00018 -3.14076 3.14090 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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 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 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00009 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00013 0.00003 -0.00011 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00012 0.00005 0.00004 0.00009 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00011 -0.00006 -0.00004 -0.00005 -0.00004 0.00003 0.00004 0.00007 0.00005 -0.00001 -0.00002 -0.00425 -0.00418 -0.00418 -0.00416 -0.00409 -0.00409 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00005 -0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00003 -0.00006 -0.00005 0.00012 0.00008 0.00009 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 -0.00004 0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00006 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00009 -0.00008 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00011 -0.00009 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00006 0.00010 0.00006 -0.00012 -0.00009 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00011 0.00005 0.00004 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00015 -0.00012 -0.00002 -0.00001 -0.00004 -0.00006 0.00006 0.00004 0.00007 0.00006 -0.00002 -0.00003 -0.00429 -0.00418 -0.00419 -0.00418 -0.00407 -0.00408 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00004 0.00001 -0.00003 0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00007 -0.00010 -0.00009 0.00007 0.00004 0.00005 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 2.60932 1.92116 1.91926 2.49628 1.97059 2.63445 2.78573 2.84550 2.69057 2.81418 2.65401 2.85833 2.64335 2.93813 2.09809 2.09001 2.69036 2.07276 2.69225 2.07250 2.09017 2.08944 2.08524 2.66903 2.07046 2.06997 2.10471 2.11392 2.06381 1.95893 1.89375 2.23491 2.15435 1.87672 2.10777 2.29869 1.87698 2.11309 2.29312 2.23223 2.13255 1.91840 2.15169 2.27256 1.85893 1.96985 1.93433 1.89289 1.91190 1.88772 1.86339 2.06539 2.13138 2.08642 2.06889 2.11630 2.09799 1.93609 1.94414 1.91342 1.89126 1.88936 1.88807 2.10904 2.08744 2.08671 2.10219 2.09227 2.08872 -0.00247 -3.14052 -3.10193 0.04321 3.13336 -0.00625 -3.13865 -0.00024 -0.01691 3.12149 -3.13930 0.00071 0.02103 -3.12214 -1.70317 0.44863 2.48876 1.41585 -2.71553 -0.67540 0.00078 3.14090 -3.14004 0.00007 3.13826 -0.00035 -0.00421 3.14036 0.00017 -3.13998 -3.14044 0.00259 3.13894 -0.00093 -0.00097 -3.14083 -0.00018 3.14136 3.13954 -0.00211 -3.13487 1.03998 -1.04918 0.98412 -1.12421 3.06981 -1.04065 3.13420 1.04504 -0.00031 -3.14100 3.13988 -0.00081 0.00004 3.14098 -3.14150 -0.00055 0.00021 -3.14074 3.14090 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.010918 0.002304 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.457782e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 3 3 3 4 4 4 5 5 8 8 8 9 9 10 10 11 11 11 12 12 13 6 23 24 7 25 6 7 8 5 6 9 7 10 11 14 15 12 16 13 17 18 19 20 13 21 22 1.3808 1.0166 1.0156 1.321 1.0428 1.3941 1.4741 1.5058 1.4238 1.4892 1.4044 1.5126 1.3988 1.5548 1.1103 1.106 1.4237 1.0969 1.4247 1.0967 1.1061 1.1057 1.1035 1.4124 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 23 7 6 6 7 5 5 6 4 4 7 1 1 3 2 2 3 3 3 3 11 11 14 4 4 12 5 5 13 8 8 8 18 18 19 9 9 13 10 10 12 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 23 24 24 25 7 8 8 6 9 9 7 10 10 3 4 4 3 5 5 11 14 15 14 15 15 12 16 16 13 17 17 18 19 20 19 20 20 13 21 21 12 22 22 120.5886 121.1213 118.2472 112.2379 108.5044 128.0457 123.4396 107.528 120.7667 131.7053 107.5426 121.0702 131.3872 127.8914 122.1916 109.9168 123.2844 130.2073 106.5082 112.8652 110.8258 108.4487 109.5402 108.1651 106.7697 118.3381 122.1187 119.5432 118.5393 121.2546 120.2061 110.9297 111.394 109.637 108.3584 108.2499 108.1744 120.8386 119.6015 119.5598 120.4471 119.8777 119.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 25 25 7 7 8 8 6 6 8 8 6 6 6 7 7 7 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 3 14 14 14 15 15 15 4 4 16 16 5 5 17 17 9 9 21 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 3 4 3 5 1 4 1 4 2 5 2 5 11 14 15 11 14 15 7 10 7 10 1 3 1 3 12 16 12 16 2 3 2 3 13 17 13 17 18 19 20 18 19 20 18 19 20 13 21 13 21 12 22 12 22 10 22 10 -0.143 -179.9412 -177.7189 2.4828 179.5299 -0.3573 -179.829 -0.0106 -0.9722 178.8461 -179.873 0.0372 1.206 -178.8839 -97.3391 25.9438 142.8359 81.3617 -155.3555 -38.4633 0.0443 179.9599 -179.9118 0.0038 179.8086 -0.022 -0.242 179.9274 0.0104 -179.9087 -179.9335 0.1474 179.851 -0.0506 -0.0526 -179.9542 -0.011 179.9881 179.8816 -0.1192 -179.6168 59.586 -60.1148 56.3901 -64.4071 175.8921 -59.6286 179.5742 59.8734 -0.0173 -179.9674 179.904 -0.0461 0.0041 179.9664 -179.9951 -0.0328 0.0103 -179.9522 179.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 160.1311 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835697 0.000000 2.446991 2.479770 0.000000 2.456021 3.532685 2.287762 0.000000 3.603684 2.448871 2.357700 1.390133 0.000000 1.355882 3.534442 1.346057 1.462827 2.325356 0.000000 3.632956 1.285692 1.487559 2.286285 1.452610 2.296353 0.000000 3.168727 3.047060 1.483688 3.748881 3.774835 2.564889 2.597097 0.000000 3.083558 4.788810 3.645696 1.386832 2.398547 2.596992 3.603112 5.075017 0.000000 4.858135 3.103652 3.717584 2.440698 1.382908 3.654423 2.566066 5.086013 2.832682 0.000000 3.845284 3.698078 2.495601 4.544324 4.560276 3.406141 3.417021 1.522160 5.811092 5.806855 0.000000 4.467448 5.156962 4.638169 2.396196 2.740690 3.815484 4.172459 6.118185 1.400270 2.431185 6.840291 0.000000 5.192176 4.472757 4.667306 2.784697 2.370215 4.224565 3.774309 6.123235 2.440250 1.394113 6.838906 1.405236 0.000000 2.937837 4.021016 2.122972 4.137623 4.442639 2.775685 3.444747 1.096727 5.347556 5.796613 2.143507 6.520074 6.708185 0.000000 4.116407 2.756579 2.129289 4.355129 4.089493 3.369869 2.736755 1.096124 5.720112 5.275083 2.154278 6.628422 6.443175 1.748861 0.000000 2.913782 5.692710 4.182015 2.163683 3.394899 2.928787 4.449198 5.493616 1.084918 3.917435 6.187136 2.155088 3.418624 5.582574 6.250998 0.000000 5.765013 2.964683 4.273948 3.426800 2.164869 4.486276 2.895037 5.491302 3.916114 1.083432 6.159956 3.415250 2.156818 6.305474 5.495379 5.000853 0.000000 4.660491 4.470059 3.438085 5.578378 5.584075 4.367533 4.358850 2.159469 6.849581 6.825539 1.094658 7.905223 7.895146 2.465027 2.473408 7.182221 7.120874 0.000000 3.414150 4.391046 2.772058 4.446917 4.733508 3.267715 3.855123 2.174001 5.564633 6.000915 1.095270 6.679459 6.864703 2.505705 3.073651 5.789120 6.495010 1.771005 0.000000 4.481171 3.252720 2.775762 4.651191 4.397102 3.791053 3.226885 2.173468 5.926870 5.489460 1.095182 6.784968 6.600342 3.065922 2.522759 6.443390 5.698112 1.771126 1.773905 0.000000 5.193359 6.237702 5.660652 3.382626 3.827547 4.733201 5.257748 7.130630 2.155679 3.409724 7.831003 1.086906 2.158757 7.469027 7.676771 2.475577 4.305566 8.896545 7.593763 7.799278 0.000000 6.269164 5.223684 5.701886 3.871128 3.362776 5.309716 4.696741 7.137371 3.418404 2.152184 7.827971 2.159437 1.086561 7.756212 7.392633 4.305877 2.485225 8.879825 7.878723 7.513951 2.476957 0.000000 1.012291 5.204097 2.724351 3.373267 4.380626 2.055402 4.121407 2.940059 4.094286 5.701000 3.503651 5.473652 6.146230 2.435729 3.925759 3.893354 6.539477 4.137524 3.025685 4.331791 6.204716 7.229367 0.000000 1.011541 5.592022 3.331466 2.656723 3.989918 2.064169 4.333686 4.173844 2.793395 5.085071 4.800403 4.183571 5.144830 3.925719 5.104456 2.288074 6.083332 5.625336 4.272031 5.388466 4.731179 6.179262 1.749105 0.000000 5.539204 1.024294 3.330789 3.844258 2.535314 4.191992 1.912896 4.057128 4.927552 2.693655 4.660285 5.010920 4.083367 5.013171 3.760736 5.928442 2.233282 5.447535 5.298262 4.112648 6.053156 4.665325 6.023834 6.192010 0.000000 1.5007012 0.6350659 0.4660227 -9.90828 -9.90786 -9.90675 -9.90489 -9.90069 -9.88255 -9.88104 -9.86851 -0.86863 -0.83610 -0.79160 -0.74531 -0.69901 -0.68972 -0.64374 -0.59394 -0.57165 -0.54110 -0.52640 -0.51091 -0.48183 -0.46940 -0.42668 -0.41620 -0.40233 -0.39543 -0.38880 -0.38172 -0.36169 -0.34868 -0.32746 -0.31965 -0.31127 -0.30982 -0.29584 -0.29327 -0.27985 -0.23559 -0.22113 -0.19516 -0.16766 -0.08271 -0.04157 0.01148 0.03721 0.07478 0.08342 0.08804 0.10809 0.12457 0.12795 0.13547 0.14261 0.15512 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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 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 -14.02347 -13.96937 -9.94366 -9.93096 -9.91128 -9.90828 -9.90786 -9.90675 -9.90489 -9.90069 -9.88255 -9.88104 -9.86851 -0.86863 -0.83610 -0.79160 -0.74531 -0.69901 -0.68972 -0.64374 -0.59394 -0.57165 -0.54110 -0.52640 -0.51091 -0.48183 -0.46940 -0.42668 -0.41620 -0.40233 -0.39543 -0.38880 -0.38172 -0.36169 -0.34868 -0.32746 -0.31965 -0.31127 -0.30982 -0.29584 -0.29327 -0.27985 -0.23559 -0.22113 -0.19516 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0.00189 -0.15124 0.31475 -1.02261 -0.45745 0.14929 -0.04974 -0.06624 0.00933 0.03892 0.42192 0.02184 -0.20894 -0.24099 -0.26671 0.52453 0.61068 -0.14991 -0.05651 -0.56542 0.54762 -0.86178 -0.17930 -0.22618 0.28084 -0.22299 0.22241 -0.60127 -0.06625 0.18973 -0.28861 0.18767 -0.37663 0.67266 0.55449 0.23506 0.17512 0.00904 0.10930 0.36701 0.15155 -0.26963 0.23278 0.42291 0.05600 -0.22676 0.34224 -0.04535 -0.62433 -0.18867 0.47152 0.08316 0.12111 0.02324 0.03102 0.28611 -0.05065 -0.20762 0.27966 0.40199 -0.08685 -0.77042 -0.87761 0.96225 -0.18781 -1.28473 -0.31326 -0.30277 0.37088 0.05414 0.14906 -0.46981 -0.65185 -0.60724 -0.26747 1.97268 -0.85590 0.14212 0.48687 0.21725 0.03199 0.16094 -0.82740 0.32351 -0.47298 0.51849 -0.63435 0.44424 0.55004 -0.60365 0.16554 -0.33146 0.44991 -0.03469 -0.04506 -0.02847 0.00570 0.03788 -0.00538 0.00311 -0.02790 -0.02275 -0.02058 0.03514 -0.01119 -0.03330 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15899 0.83140 0.81410 0.73750 0.99395 0.97207 1.20814 0.19842 0.18400 0.54019 1.15977 0.83034 0.89042 0.77444 1.12118 0.96144 0.84386 0.19845 0.11428 0.31585 1.17421 0.81397 0.74147 0.34034 0.91112 0.88588 0.85303 -0.14202 -0.18626 0.23628 1.17427 0.81371 0.75876 0.38224 0.92221 0.94062 0.78642 -0.07327 -0.17222 0.21556 1.17424 0.81367 0.75776 0.37752 0.93721 0.93658 0.78632 -0.05728 -0.25997 0.20895 1.17429 0.81379 0.76430 0.29907 0.94166 0.87314 0.80324 0.10101 0.00339 0.19190 1.17443 0.81366 0.77527 0.36549 0.91279 0.91833 0.74192 0.46080 0.05803 0.22566 1.17417 0.81423 0.72151 0.65466 0.87722 0.94374 0.89027 0.12116 0.25324 0.11574 1.17430 0.81402 0.74857 0.52603 0.92674 0.94255 0.78133 0.03663 0.21764 0.25559 1.17430 0.81400 0.75052 0.53630 0.93019 0.95292 0.76701 0.04144 0.21209 0.23578 1.17423 0.81434 0.72920 0.66364 0.91132 0.92907 0.87875 0.19948 0.23757 0.13967 1.17439 0.81411 0.75604 0.51217 0.93522 0.92309 0.75868 0.11601 0.02562 0.24057 1.17437 0.81411 0.75440 0.51722 0.93800 0.92081 0.76523 0.11434 0.01488 0.24466 0.52079 0.29439 0.51383 0.22576 0.52367 0.24884 0.52129 0.22529 0.51642 0.26791 0.51641 0.28182 0.51308 0.24065 0.52002 0.24839 0.52017 0.24406 0.49575 0.18786 0.49657 0.18671 0.51609 0.26685 -1.4697 -3.7760 0.1767 4.0558 -71.2936 -65.5108 -82.0492 -8.9707 -1.0553 1.2871 1.6576 7.4404 -9.0980 -8.9707 -1.0553 1.2871 -37.3036 -35.5502 -4.4699 -23.5042 -16.1365 -1.2051 -1.4895 2.9886 -0.5660 3.2179 -2098.7120 -748.8552 -167.5447 -27.2289 -42.2825 -72.5732 9.6420 -9.0725 -1.5260 -500.6995 -430.9417 -191.6349 6.0304 -5.4293 3.5315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886363 0.000000 2.492893 2.460777 0.000000 2.513005 3.661845 2.361261 0.000000 3.663794 2.571489 2.393351 1.423797 0.000000 1.380792 3.586723 1.394082 1.489182 2.349894 0.000000 3.678616 1.320976 1.474144 2.369241 1.512567 2.328312 0.000000 3.171632 3.032786 1.505781 3.832988 3.846941 2.607345 2.624287 0.000000 3.161456 4.954121 3.737240 1.404438 2.458749 2.640646 3.710458 5.171053 0.000000 4.924658 3.290388 3.771442 2.457544 1.398799 3.685734 2.653707 5.184514 2.864144 0.000000 3.984171 3.577716 2.550350 4.672129 4.620135 3.532013 3.402344 1.554823 5.964574 5.875185 0.000000 4.566427 5.357755 4.740265 2.428475 2.808710 3.876004 4.297462 6.236837 1.423677 2.462493 6.989339 0.000000 5.283102 4.687290 4.756867 2.814442 2.427047 4.279012 3.895897 6.245523 2.466418 1.424680 6.954974 1.412383 0.000000 2.885985 4.054356 2.165364 4.213042 4.529695 2.801609 3.502873 1.110260 5.426545 5.910427 2.192010 6.631490 6.835493 0.000000 4.093266 2.762888 2.131791 4.433713 4.170941 3.393014 2.776983 1.105960 5.809256 5.396012 2.170897 6.748833 6.580664 1.778872 0.000000 3.002394 5.855010 4.285935 2.193989 3.465416 2.983967 4.561323 5.590608 1.096854 3.960829 6.369593 2.184009 3.453088 5.651150 6.332971 0.000000 5.839197 3.156172 4.325912 3.457922 2.179757 4.527263 2.974398 5.598621 3.960849 1.096721 6.207417 3.454970 2.191965 6.438284 5.635678 5.057489 0.000000 4.777176 4.383576 3.505048 5.713363 5.667580 4.490014 4.376067 2.206699 7.005558 6.922725 1.106069 8.064422 8.032124 2.520659 2.517841 7.359342 7.205343 0.000000 3.623239 4.244438 2.829629 4.560346 4.753645 3.413111 3.807915 2.212293 5.710216 6.012266 1.105687 6.801401 6.931507 2.578875 3.103434 5.985364 6.474408 1.793405 0.000000 4.647845 3.039876 2.805719 4.783333 4.432824 3.922399 3.163895 2.188212 6.096761 5.530989 1.103469 6.941267 6.706539 3.101675 2.498600 6.653011 5.699767 1.790383 1.789220 0.000000 5.302806 6.448948 5.772644 3.422819 3.904297 4.802688 5.391230 7.255334 2.183642 3.451466 7.995136 1.095640 2.173035 7.582519 7.801005 2.505721 4.354578 9.068048 7.735873 7.976641 0.000000 6.370349 5.448043 5.795823 3.909765 3.421812 5.372507 4.821259 7.267533 3.454452 2.187317 7.941022 2.174065 1.095379 7.895104 7.541895 4.349252 2.522117 9.016226 7.936335 7.612650 2.495201 0.000000 1.016636 5.222934 2.763504 3.435715 4.439216 2.090169 4.153304 2.923511 4.176420 5.768957 3.652590 5.576415 6.240235 2.343331 3.875644 3.987594 6.613892 4.258469 3.283957 4.504621 6.318808 7.333046 0.000000 1.015630 5.680896 3.392070 2.727609 4.076840 2.094691 4.408376 4.184021 2.892405 5.177350 4.953906 4.307996 5.260770 3.868778 5.085771 2.398506 6.183882 5.750794 4.496065 5.586378 4.867399 6.307990 1.744246 0.000000 5.646618 1.042789 3.347068 4.021936 2.698769 4.288286 1.968508 4.067685 5.156082 2.943606 4.552112 5.278879 4.365147 5.075728 3.777086 6.156225 2.485925 5.361994 5.162062 3.902822 6.335274 4.955822 6.094390 6.348714 0.000000 1.4615933 0.6072075 0.4481265 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4965 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.873683567789 -534.964949614377 -0.091266046588 -535.025141426583 -0.060191812206 -534.557751453850 0.467389972733 -535.077315790796 -0.519564336946 -535.128333911712 -0.051018120916 -535.129240903544 -0.000906991832 -535.129464725261 -0.000223821716 -535.129522139794 -0.000057414533 -535.129525172932 -0.000003033138 -535.129598800951 -0.000073628019 -535.129598997093 -0.000000196142 -535.129598856911 0.000000140182 -535.129599111612 -0.000000254701 -535.129599133615 -0.000000022004 -535.129599134155 -0.000000000540 -535.129599134191 -0.000000000036 -535.129599134183 0.000000000009 -535.129599134186 -0.000000000003 -535.129599134 19 5.333466288155e+02 -2.739066201884e+03 9.231950503319e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.78234260e-01 -1.48559512e+00 6.95075818e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007494895 -0.017268177 -0.000413991 0.030579486 0.026865995 -0.002879038 0.018973632 0.046922306 -0.006235388 -0.014671646 -0.013025591 0.001902908 -0.007599261 0.006243888 0.001269783 -0.019552454 -0.013716909 0.002144899 0.012704435 -0.023453854 -0.001045151 0.000850180 -0.004847493 -0.006224501 0.000714698 -0.012937959 -0.000055639 0.002721235 0.003455159 -0.000263847 0.007382581 0.001584273 0.007000722 -0.011587174 0.001636989 0.001026009 -0.018235957 -0.003216397 0.001680330 0.004210415 -0.007349454 -0.005372686 -0.000977553 0.006021968 -0.001628342 -0.001285965 -0.008615651 0.000180400 0.000849880 0.008776099 -0.000103676 0.008136057 0.000608807 0.000912221 -0.001479355 -0.005123524 0.004647663 -0.002147305 0.004345059 0.002509786 -0.005337594 -0.002542235 0.000520897 -0.005921017 0.002161271 0.000558457 0.002449250 -0.004490662 -0.000296322 -0.000306837 -0.003994612 -0.000277061 -0.007964627 0.011960704 0.000441567 0.046922306 0.010328306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -535.143279274497 -535.143375072211 -0.000095797714 -535.143373537267 0.000001534944 -535.143375334679 -0.000001797412 -535.143360973757 0.000014360922 -535.143360639851 0.000000333906 -535.143361075108 -0.000000435257 -535.143361208309 -0.000000133201 -535.143361262622 -0.000000054313 -535.143361263119 -0.000000000497 -535.143361263181 -0.000000000062 -535.143361263198 -0.000000000017 -535.143361263194 0.000000000004 -535.143361263 13 5.323707681020e+02 -2.711584483666e+03 9.100808724249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -14.026703 -13.974201 -9.953932 -9.939858 -9.920391 -9.915316 -9.913292 -9.912938 -9.912545 -9.910806 -9.890132 -9.889291 -9.871885 -0.858058 -0.820097 -0.781399 -0.734257 -0.690395 -0.683905 -0.638539 -0.589921 -0.568212 -0.536123 -0.525429 -0.505181 -0.475267 -0.465001 -0.424735 -0.412651 -0.394698 -0.393781 -0.383515 -0.373375 -0.356206 -0.346304 -0.322658 -0.319456 -0.309526 -0.304390 -0.293855 -0.290845 -0.280306 -0.233092 -0.221177 -0.199372 -0.166393 -0.087825 -0.046020 0.003044 0.034906 0.066770 0.077820 0.083343 0.102027 0.120070 0.121417 0.127165 0.138366 0.148845 0.158481 0.167030 0.179170 0.183294 0.195076 0.201014 0.204114 0.207778 0.224169 0.228872 0.237740 0.256341 0.261947 0.264728 0.282182 0.284575 0.293229 0.302905 0.306947 0.319901 0.335509 0.345984 0.353194 0.360243 0.376359 0.378979 0.382350 0.385257 0.393077 0.397858 0.403019 0.417131 0.423397 0.431913 0.449671 0.458456 0.460098 0.468794 0.479844 0.492608 0.523214 0.529131 0.548855 0.571110 0.577573 0.601893 0.610271 0.618439 0.620494 0.634753 0.668848 0.728309 0.738766 0.768317 0.800695 0.818744 0.852307 0.896973 0.900935 0.925060 0.941468 0.956994 0.977303 1.005109 1.012824 1.040028 1.053554 1.078072 1.101407 1.115940 1.133275 1.155690 1.171109 1.187750 1.202920 1.225128 1.246696 1.304149 1.387901 1.411029 1.453834 1.496310 22.281509 22.488697 22.565762 22.582544 22.608700 22.628280 22.671123 22.693011 22.709446 22.788332 22.797243 31.480732 31.547965 22.046691 22.047452 15.955114 15.954534 15.952148 15.954911 15.956240 15.952841 15.953741 15.956301 15.957946 15.953879 15.957816 1.827434 1.814656 1.661677 1.598383 1.443232 1.644718 1.579614 1.672944 1.427130 1.489582 1.430956 1.380394 1.382949 1.389215 1.453730 1.298020 1.302982 1.300891 1.201005 1.065571 1.175040 1.344018 1.172062 1.398738 1.420459 1.280560 1.251643 1.198891 1.172691 1.248153 1.315050 1.781174 1.462205 1.603358 1.421898 1.604007 1.266907 1.628124 1.217759 1.219784 1.282012 1.193279 1.696173 1.126690 1.167034 1.251376 1.291487 1.174656 0.944215 1.167656 1.530969 1.142698 1.604266 1.307400 1.367401 1.254218 1.452091 1.262510 1.214484 1.142304 1.580949 1.707461 1.471963 1.479865 1.523064 1.408015 1.643539 1.630556 1.523876 1.736266 1.624727 1.890583 1.565551 1.865849 1.926440 2.017107 2.152831 2.020912 2.182976 2.099994 2.039827 2.080028 1.926088 1.828557 1.839790 2.222104 1.822012 1.869330 1.918543 1.856798 2.127833 2.018232 2.074409 3.081343 3.225306 1.998165 2.585797 2.934738 2.760987 2.551639 2.268236 2.640955 2.424713 2.858595 2.907999 2.964677 2.882805 2.651433 2.949705 2.955670 2.951067 3.075925 2.730759 2.742009 2.665054 2.630249 2.709800 2.577912 2.797133 2.694977 2.730560 3.056098 2.837352 2.809270 2.727673 3.526036 3.078198 3.630804 57.414446 57.410719 57.410532 57.406467 57.402954 57.412267 57.387457 57.401242 57.390480 57.388822 57.384672 80.070764 80.066497 5.323707681020D+02 PT1846.200S 2017-07-20T02:45:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C H H H H H H H H H H H H -0.638749 -0.210029 0.371985 0.251702 0.325001 0.034206 -0.446394 -0.565951 -0.423401 -0.414549 -0.677273 -0.255900 -0.258028 0.184818 0.260405 0.227494 0.253415 0.215670 0.201774 0.246268 0.231587 0.235774 0.316391 0.316722 0.217061 0.00000 -9.91532 -9.91329 -9.91294 -9.91255 -9.91081 -9.89013 -9.88929 -9.87189 -0.85806 -0.82010 -0.78140 -0.73426 -0.69039 -0.68390 -0.63854 -0.58992 -0.56821 -0.53612 -0.52543 -0.50518 -0.47527 -0.46500 -0.42474 -0.41265 -0.39470 -0.39378 -0.38351 -0.37338 -0.35621 -0.34630 -0.32266 -0.31946 -0.30953 -0.30439 -0.29385 -0.29085 -0.28031 -0.23309 -0.22118 -0.19937 -0.16639 -0.08782 -0.04602 0.00304 0.03491 0.06677 0.07782 0.08334 0.10203 0.12007 0.12142 0.12716 0.13837 0.14885 0.15848 0.16703 0.17917 0.18329 0.19508 0.20101 0.20411 0.20778 0.22417 0.22887 0.23774 0.25634 0.26195 0.26473 0.28218 0.28458 0.29323 0.30291 0.30695 0.31990 0.33551 0.34598 0.35319 0.36024 0.37636 0.37898 0.38235 0.38526 0.39308 0.39786 0.40302 0.41713 0.42340 0.43191 0.44967 0.45846 0.46010 0.46879 0.47984 0.49261 0.52321 0.52913 0.54885 0.57111 0.57757 0.60189 0.61027 0.61844 0.62049 0.63475 0.66885 0.72831 0.73877 0.76832 0.80070 0.81874 0.85231 0.89697 0.90094 0.92506 0.94147 0.95699 0.97730 1.00511 1.01282 1.04003 1.05355 1.07807 1.10141 1.11594 1.13328 1.15569 1.17111 1.18775 1.20292 1.22513 1.24670 1.30415 1.38790 1.41103 1.45383 1.49631 22.28151 22.48870 22.56576 22.58254 22.60870 22.62828 22.67112 22.69301 22.70945 22.78833 22.79724 31.48073 31.54797 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 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 -14.02670 -13.97420 -9.95393 -9.93986 -9.92039 -9.91532 -9.91329 -9.91294 -9.91255 -9.91081 -9.89013 -9.88929 -9.87189 -0.85806 -0.82010 -0.78140 -0.73426 -0.69039 -0.68390 -0.63854 -0.58992 -0.56821 -0.53612 -0.52543 -0.50518 -0.47527 -0.46500 -0.42474 -0.41265 -0.39470 -0.39378 -0.38351 -0.37338 -0.35621 -0.34630 -0.32266 -0.31946 -0.30953 -0.30439 -0.29385 -0.29085 -0.28031 -0.23309 -0.22118 -0.19937 -0.16639 -0.08782 -0.04602 0.00304 0.03491 0.06677 0.07782 0.08334 0.10203 0.12007 0.12142 0.12716 0.13837 0.14885 0.15848 0.16703 0.17917 0.18329 0.19508 0.20101 0.20411 0.20778 0.22417 0.22887 0.23774 0.25634 0.26195 0.26473 0.28218 0.28458 0.29323 0.30291 0.30695 0.31990 0.33551 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15902 0.83139 0.81362 0.74781 0.98974 0.96361 1.20312 0.19872 0.19001 0.54346 1.15987 0.83027 0.89388 0.80024 1.11016 0.93248 0.84630 0.22763 0.10512 0.33012 1.17427 0.81402 0.74230 0.36717 0.89936 0.87588 0.84296 -0.15053 -0.13116 0.24656 1.17433 0.81378 0.75533 0.43049 0.90757 0.92521 0.78198 -0.07349 -0.17417 0.22136 1.17435 0.81375 0.75401 0.44113 0.91637 0.91574 0.77517 -0.08058 -0.29594 0.21271 1.17440 0.81385 0.76188 0.36924 0.92394 0.85386 0.78528 0.08123 0.00959 0.19965 1.17451 0.81373 0.77201 0.40842 0.89056 0.90704 0.73610 0.42458 0.06149 0.22995 1.17424 0.81425 0.71974 0.67398 0.86267 0.93190 0.88322 0.11913 0.23074 0.12786 1.17435 0.81407 0.74720 0.54887 0.91222 0.93388 0.77726 0.03932 0.20829 0.25899 1.17436 0.81403 0.74977 0.56160 0.91482 0.94446 0.75922 0.04417 0.21699 0.24170 1.17428 0.81437 0.72721 0.68049 0.90226 0.92719 0.86488 0.19785 0.24105 0.14406 1.17443 0.81414 0.75600 0.52357 0.92581 0.91711 0.75453 0.11386 0.01832 0.24421 1.17441 0.81415 0.75467 0.52636 0.92598 0.91387 0.76120 0.11239 0.01452 0.24936 0.51573 0.30594 0.50927 0.24280 0.51733 0.25506 0.51539 0.23460 0.51173 0.27766 0.51164 0.28450 0.50913 0.24123 0.51594 0.25664 0.51564 0.25499 0.49326 0.19115 0.49504 0.18954 0.50670 0.27540 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.640510 -0.236077 0.319183 0.237603 0.373288 0.027074 -0.418401 -0.537738 -0.414452 -0.421116 -0.673644 -0.241994 -0.246914 0.178326 0.247922 0.227615 0.250006 0.210616 0.203863 0.249645 0.227427 0.229374 0.315588 0.315421 0.217896 0.00000 -6.06752095e-01 -1.47116967e+00 2.75452656e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5422 -3.7393 0.0700 4.0455 -71.4826 -64.2664 -82.7504 -8.7261 -1.2464 1.8917 1.3506 8.5667 -9.9173 -8.7261 -1.2464 1.8917 -40.1545 -32.9627 -4.3951 -21.9453 -17.6130 -0.5790 -0.5098 3.0881 -2.5729 3.1818 -2183.7454 -742.4731 -173.6014 -47.9311 -41.8161 -82.7622 7.1568 -6.4049 -13.3494 -521.2284 -450.8814 -196.8688 4.7435 -7.0425 -2.7882 0 -535.1433613 2.712E-9 5.033E-6 1.0041129,6.3691389,-7.3732517,-6.4876704,-0.9266715,1.4064236 C01 [X(C11H12N2)] -0.6067521 -1.4711697 0.0275453 @ 0.000002523 -0.000001089 0.000003643 0.000000136 -0.000009455 -0.000002027 0.000009221 0.000012913 -0.000003416 -0.000001591 0.000003393 0.000002673 0.000000459 -0.000011937 0.000001417 0.000003483 -0.000005556 -0.000001478 0.000000571 0.000009403 -0.000003156 -0.000006400 -0.000006030 0.000020188 -0.000004490 0.000000433 -0.000000049 -0.000003807 0.000001231 -0.000006174 -0.000003501 0.000003831 -0.000013865 0.000003499 -0.000005076 -0.000002489 0.000002351 0.000005422 -0.000002450 0.000004669 -0.000004855 -0.000001438 -0.000000530 -0.000001492 -0.000000885 0.000000889 -0.000001761 0.000003879 -0.000000947 0.000000658 -0.000004812 0.000002086 0.000002952 0.000002998 -0.000004187 0.000005074 0.000005836 -0.000002380 0.000005048 0.000001067 -0.000000304 -0.000000366 -0.000000269 -0.000001230 -0.000000556 -0.000004719 -0.000000054 -0.000001987 0.000005446 -0.000000591 -0.000000303 0.000005705 0.000000127 0.000000107 -0.000005624 160.1311 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000147416 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8600.inp" -scrdir="/scratch/" chk=000147416-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 000147416 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000029 0.000010 0.009337 0.002653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138967e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.9894597628 154 360 154 46 46 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 25 25 25 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 0 160.1311 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886363 0.000000 2.492893 2.460777 0.000000 2.513005 3.661845 2.361261 0.000000 3.663794 2.571489 2.393351 1.423797 0.000000 1.380793 3.586723 1.394082 1.489182 2.349895 0.000000 3.678616 1.320976 1.474144 2.369241 1.512567 2.328312 0.000000 3.171632 3.032786 1.505780 3.832988 3.846941 2.607345 2.624287 0.000000 3.161456 4.954122 3.737240 1.404438 2.458749 2.640646 3.710458 5.171052 0.000000 4.924658 3.290388 3.771442 2.457544 1.398799 3.685734 2.653708 5.184514 2.864144 0.000000 3.984171 3.577716 2.550350 4.672130 4.620136 3.532013 3.402345 1.554823 5.964574 5.875186 0.000000 4.566427 5.357755 4.740265 2.428475 2.808710 3.876004 4.297462 6.236837 1.423678 2.462492 6.989340 0.000000 5.283103 4.687290 4.756868 2.814443 2.427047 4.279012 3.895898 6.245523 2.466419 1.424680 6.954975 1.412383 0.000000 2.885985 4.054356 2.165365 4.213042 4.529695 2.801609 3.502873 1.110260 5.426545 5.910428 2.192010 6.631491 6.835494 0.000000 4.093266 2.762888 2.131791 4.433713 4.170942 3.393014 2.776984 1.105960 5.809256 5.396013 2.170897 6.748834 6.580665 1.778872 0.000000 3.002394 5.855010 4.285935 2.193989 3.465416 2.983967 4.561323 5.590608 1.096853 3.960829 6.369593 2.184010 3.453089 5.651150 6.332971 0.000000 5.839197 3.156172 4.325912 3.457922 2.179757 4.527263 2.974398 5.598621 3.960850 1.096721 6.207417 3.454970 2.191965 6.438284 5.635679 5.057489 0.000000 4.777175 4.383576 3.505048 5.713362 5.667580 4.490013 4.376067 2.206699 7.005558 6.922725 1.106069 8.064422 8.032124 2.520660 2.517840 7.359342 7.205343 0.000000 3.623239 4.244438 2.829629 4.560346 4.753646 3.413111 3.807915 2.212293 5.710216 6.012266 1.105687 6.801401 6.931507 2.578876 3.103435 5.985364 6.474408 1.793405 0.000000 4.647845 3.039876 2.805719 4.783333 4.432825 3.922399 3.163895 2.188213 6.096761 5.530989 1.103470 6.941267 6.706540 3.101676 2.498600 6.653011 5.699767 1.790383 1.789220 0.000000 5.302806 6.448948 5.772643 3.422819 3.904297 4.802688 5.391230 7.255333 2.183642 3.451465 7.995136 1.095639 2.173034 7.582519 7.801005 2.505721 4.354578 9.068047 7.735873 7.976641 0.000000 6.370350 5.448043 5.795823 3.909765 3.421812 5.372507 4.821259 7.267532 3.454453 2.187317 7.941022 2.174065 1.095379 7.895104 7.541895 4.349252 2.522117 9.016226 7.936335 7.612650 2.495201 0.000000 1.016636 5.222934 2.763504 3.435715 4.439217 2.090169 4.153304 2.923512 4.176419 5.768957 3.652589 5.576415 6.240235 2.343331 3.875644 3.987594 6.613892 4.258469 3.283957 4.504622 6.318807 7.333046 0.000000 1.015631 5.680897 3.392071 2.727609 4.076841 2.094692 4.408377 4.184022 2.892405 5.177351 4.953906 4.307997 5.260771 3.868778 5.085771 2.398506 6.183882 5.750794 4.496065 5.586379 4.867399 6.307991 1.744246 0.000000 5.646618 1.042788 3.347068 4.021936 2.698769 4.288285 1.968508 4.067685 5.156082 2.943606 4.552112 5.278879 4.365147 5.075728 3.777086 6.156224 2.485925 5.361993 5.162062 3.902822 6.335273 4.955821 6.094390 6.348714 0.000000 C11H12N2 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 0 160.1311 AuxInfo=1/0/N:11,8,13,12,10,9,3,5,4,7,6,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:25NN2C3C3C3C3C3CC3C3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s3s4;s2s3s5;s3;s4;s5;s8;s9;s10s12;s8;s8;s9;s10;s11;s11;s11;s12;s13;s1;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4615932 0.6072075 0.4481264 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= 5253 NPrTT= 26874 LenC2= 4965 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -534.903820544794 -534.986313805942 -0.082493261148 -534.996714362372 -0.010400556429 -534.690225939263 0.306488423108 -535.112554353320 -0.422328414057 -535.142120512668 -0.029566159347 -535.143137946378 -0.001017433710 -535.143305108829 -0.000167162451 -535.143376855686 -0.000071746857 -535.143381058781 -0.000004203095 -535.143381559359 -0.000000500578 -535.143366849189 0.000014710170 -535.143367069055 -0.000000219866 -535.143366969421 0.000000099635 -535.143367088382 -0.000000118961 -535.143367097453 -0.000000009072 -535.143367097764 -0.000000000310 -535.143367097782 -0.000000000018 -535.143367097786 -0.000000000004 -535.143367098 19 5.323707486368e+02 -2.711584414138e+03 9.100808386411e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.37D-15 1.28D-09 XBig12= 6.29D+02 1.36D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.37D-15 1.28D-09 XBig12= 1.68D+02 1.88D+00. 75 vectors produced by pass 2 Test12= 6.37D-15 1.28D-09 XBig12= 7.63D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 6.37D-15 1.28D-09 XBig12= 3.13D-04 1.40D-03. 48 vectors produced by pass 4 Test12= 6.37D-15 1.28D-09 XBig12= 3.66D-08 2.32D-05. 7 vectors produced by pass 5 Test12= 6.37D-15 1.28D-09 XBig12= 5.12D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 6.37D-15 1.28D-09 XBig12= 1.63D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.377 7.991 162.853 7.444 1.729 64.932 369.082 65.647 440.924 26.655 11.337 99.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.300S 2017-07-20T02:49:33.000+02:00 -14.02670 -13.97420 -9.95393 -9.93986 -9.92039 -9.91531 -9.91329 -9.91294 -9.91255 -9.91081 -9.89013 -9.88929 -9.87188 -0.85806 -0.82010 -0.78140 -0.73426 -0.69040 -0.68390 -0.63854 -0.58992 -0.56821 -0.53612 -0.52543 -0.50518 -0.47527 -0.46500 -0.42474 -0.41265 -0.39470 -0.39378 -0.38352 -0.37338 -0.35621 -0.34630 -0.32266 -0.31946 -0.30953 -0.30439 -0.29385 -0.29085 -0.28031 -0.23309 -0.22118 -0.19937 -0.16639 -0.08783 -0.04602 0.00304 0.03491 0.06677 0.07782 0.08334 0.10203 0.12007 0.12142 0.12716 0.13837 0.14885 0.15848 0.16703 0.17917 0.18329 0.19508 0.20101 0.20411 0.20778 0.22417 0.22888 0.23774 0.25634 0.26195 0.26473 0.28218 0.28457 0.29323 0.30290 0.30695 0.31990 0.33551 0.34598 0.35320 0.36025 0.37635 0.37898 0.38235 0.38525 0.39308 0.39785 0.40302 0.41713 0.42340 0.43191 0.44967 0.45846 0.46009 0.46879 0.47986 0.49261 0.52321 0.52913 0.54886 0.57110 0.57757 0.60189 0.61028 0.61844 0.62049 0.63475 0.66885 0.72831 0.73876 0.76831 0.80070 0.81874 0.85230 0.89698 0.90093 0.92506 0.94147 0.95699 0.97731 1.00511 1.01283 1.04003 1.05355 1.07807 1.10140 1.11594 1.13328 1.15569 1.17111 1.18775 1.20291 1.22514 1.24669 1.30415 1.38790 1.41103 1.45384 1.49631 22.28151 22.48870 22.56576 22.58254 22.60870 22.62828 22.67112 22.69301 22.70945 22.78833 22.79724 31.48073 31.54797 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.640529 -0.236071 0.319209 0.237592 0.373245 0.027118 -0.418412 -0.537763 -0.414452 -0.421093 -0.673636 -0.241994 -0.246922 0.178335 0.247931 0.227610 0.250003 0.210614 0.203863 0.249644 0.227425 0.229378 0.315588 0.315421 0.217895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.009520 -0.018175 0.319209 0.237592 0.373245 0.027118 -0.418412 -0.111498 -0.186842 -0.171090 -0.009514 -0.014568 -0.017544 0.00000 6.18570929e-01 1.46446726e+00 7.74311788e-02 1.89376718e+02 7.99053977e+00 1.62853233e+02 7.44392443e+00 1.72911921e+00 6.49318156e+01 -7.9081 -3.0763 -0.0009 -0.0005 -0.0003 3.0898 38.9122 79.4115 133.1190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7122 79.3936 133.1189 158.3937 192.8774 203.8827 235.1114 281.9977 294.1972 346.5022 377.4746 423.3730 436.5622 484.8683 510.1462 522.5116 572.3142 615.6384 638.8616 681.6723 720.1848 758.9825 764.7508 795.7180 820.4580 842.9099 846.0466 885.5404 939.8510 972.5104 979.9663 1016.1308 1021.3816 1063.0895 1071.6197 1119.8122 1149.5750 1170.8321 1180.9418 1200.0866 1253.9402 1280.4519 1310.7656 1332.5763 1378.5131 1407.3782 1428.9509 1445.4524 1465.4731 1471.1293 1480.3660 1489.5293 1577.4689 1606.4749 1614.8707 1624.5782 1659.2816 2959.7151 2978.0101 3032.1236 3071.6919 3093.5429 3114.6248 3120.6518 3139.7833 3162.4334 3302.1909 3558.0647 3695.7649 2.5847 3.7877 4.0493 3.8392 1.5309 2.7828 3.4718 1.6833 3.5978 1.2124 3.6121 1.8059 2.5757 2.6446 3.0336 5.8748 5.8347 3.3210 4.5612 5.1180 1.9880 1.6089 2.0240 2.7940 2.2814 2.7845 1.2727 1.6789 1.4615 2.1794 1.3315 2.2598 1.6561 1.9525 2.9107 1.7132 1.8226 1.2033 1.9039 2.2581 1.4058 1.3299 1.4407 2.5280 1.2709 4.5470 2.7363 2.4948 1.1441 1.3110 2.0188 1.1661 7.5310 5.7169 3.7614 2.1537 2.8986 1.0645 1.0357 1.0951 1.1000 1.1004 1.0877 1.0896 1.0921 1.0997 1.0754 1.0450 1.1036 0.0023 0.0141 0.0423 0.0567 0.0336 0.0682 0.1131 0.0789 0.1835 0.0858 0.3032 0.1907 0.2892 0.3663 0.4652 0.9450 1.1260 0.7416 1.0968 1.4012 0.6075 0.5461 0.6974 1.0423 0.9048 1.1656 0.5367 0.7757 0.7606 1.2145 0.7534 1.3748 1.0179 1.3001 1.9694 1.2658 1.4191 0.9719 1.5644 1.9161 1.3023 1.2847 1.4584 2.6449 1.4229 5.3063 3.2919 3.0711 1.4477 1.6717 2.6066 1.5244 11.0414 8.6927 5.7793 3.3490 4.7020 5.4939 5.4117 5.9321 6.1153 6.2045 6.2167 6.2521 6.3431 6.4799 6.9092 7.7943 8.8811 0.5826 0.7670 2.2349 7.4217 0.2361 0.1207 2.6311 0.4104 10.1945 78.1852 13.2442 112.0160 23.0138 18.4885 4.9024 2.3338 0.0897 6.4393 0.9307 3.6152 104.5182 1.0200 10.8004 30.9289 20.0611 30.1538 30.0296 9.3319 4.1443 21.0016 0.0336 13.2215 6.1065 19.7107 27.4137 6.5447 23.5871 4.2440 6.2447 30.5610 9.6489 2.8674 1.4638 23.3384 11.3295 19.7882 44.8142 2.3112 3.6227 38.3218 15.1356 25.0403 181.7645 3.6433 7.2586 46.1362 234.9261 54.6231 55.4003 3.8982 59.9593 26.2963 13.4291 1.0645 22.3162 32.1178 12.1628 76.2136 24.8293 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.06 -0.04 -0.05 0.06 0.07 0.00 0.06 0.02 0.02 0.02 -0.01 -0.02 0.02 0.03 0.02 0.05 -0.01 -0.03 0.05 0.05 0.00 0.08 0.01 0.03 0.00 -0.04 -0.03 0.00 0.03 -0.01 -0.29 -0.06 0.02 -0.03 -0.04 -0.01 -0.03 0.00 -0.01 0.19 0.25 0.01 0.25 -0.20 0.06 0.00 -0.07 -0.06 0.00 0.06 -0.01 -0.29 -0.07 -0.04 -0.47 0.15 0.01 -0.40 -0.31 0.03 -0.05 -0.06 -0.03 -0.05 0.01 0.07 0.08 -0.04 0.08 0.04 -0.06 -0.07 0.04 0.08 0.00 -0.02 0.14 0.02 -0.02 0.16 0.01 -0.02 0.08 0.01 -0.01 0.08 0.02 -0.01 0.07 0.00 -0.01 0.11 0.02 -0.01 0.11 0.03 -0.01 -0.11 0.02 0.00 -0.01 0.03 0.00 -0.04 -0.20 0.06 -0.22 0.03 0.01 -0.14 0.04 0.01 -0.16 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