Gaussian 09 GINC-KIMIK2020 CBGUSER 000098046 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27974.inp" -scrdir="/scratch/" chk=000098046.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000098046 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 8 14 6 30 7 5 7 17 9 10 7 13 16 11 12 11 18 12 19 20 21 22 23 24 15 25 26 27 28 29 1.361 1.4269 1.4187 0.9725 1.2278 1.4154 1.3911 1.0174 1.3848 1.3849 1.5267 1.5214 1.0959 1.3949 1.395 1.3949 1.0864 1.3949 1.0798 1.086 1.0868 1.096 1.0936 1.0954 1.5139 1.0972 1.0955 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 5 5 7 4 4 9 2 2 2 7 7 13 3 3 4 1 1 11 5 5 11 5 5 12 8 8 9 8 8 10 6 6 6 22 22 23 1 1 1 15 15 25 14 14 14 27 27 28 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 30 7 17 17 9 10 10 7 13 16 13 16 16 4 6 6 11 12 12 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 117.0701 107.4979 127.5738 114.8044 117.6104 119.2921 119.2553 121.4526 109.1688 109.3093 107.938 111.6505 108.9497 109.7466 127.2959 121.234 111.465 120.0052 119.995 119.9998 119.2724 121.2803 119.4464 119.2829 125.1799 115.5369 120.0017 122.3411 117.6345 119.9906 120.2471 119.7623 110.6944 112.4554 110.3674 108.0373 106.7752 108.304 109.0061 111.8477 109.1777 107.4225 109.7747 109.5823 110.9855 110.6093 110.6309 108.7879 108.8386 106.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 30 30 30 7 7 17 17 5 5 17 17 4 4 10 10 4 4 9 9 2 2 13 13 16 16 2 2 2 7 7 7 16 16 16 1 1 12 12 1 1 11 11 5 5 18 18 5 5 19 19 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 8 8 14 14 14 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 11 12 15 25 26 7 13 16 9 10 9 10 3 6 3 6 11 18 11 18 12 19 12 19 3 4 3 4 3 4 22 23 24 22 23 24 22 23 24 9 20 9 20 10 21 10 21 8 20 8 20 8 21 8 21 27 28 29 27 28 29 27 28 29 -29.9965 150.0941 -150.603 -31.9642 89.486 64.4714 -173.1383 -53.8164 -179.6012 0.4573 -0.8685 179.1901 0.8234 -179.9994 -177.8785 1.2988 -179.9274 0.4186 0.0127 -179.6413 179.934 0.1239 -0.0062 -179.8163 2.9495 -176.285 -118.0238 62.7416 120.602 -58.6326 -64.951 174.1 53.0406 55.9406 -65.0085 173.9322 176.8517 55.9026 -65.1567 -179.8908 -1.6656 0.0186 178.2439 179.8974 -0.1311 -0.012 179.9594 -0.0188 -178.3263 179.6416 1.3341 0.0057 -179.9658 179.8337 -0.1379 -179.393 -58.544 59.6794 59.2335 -179.9175 -61.6941 -59.8519 60.9972 179.2206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6317 LenP2D= 20847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.61D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00320 0.00379 0.00641 0.01046 0.01371 0.01638 0.01757 0.01882 0.02037 0.02156 0.02156 0.02171 0.02185 0.02200 0.02219 0.02233 0.02275 0.03575 0.05125 0.05462 0.05543 0.05558 0.05742 0.05781 0.05847 0.06183 0.08246 0.11060 0.13567 0.13995 0.15481 0.15712 0.15998 0.16003 0.16006 0.16013 0.16036 0.16041 0.16085 0.16226 0.16465 0.18202 0.20685 0.21837 0.22062 0.22827 0.23257 0.24074 0.24350 0.25295 0.27481 0.29984 0.30171 0.30778 0.31276 0.33516 0.33968 0.34097 0.34133 0.34172 0.34224 0.34243 0.34391 0.34539 0.34627 0.35198 0.35255 0.35421 0.36723 0.37467 0.42398 0.43247 0.43707 0.44788 0.45710 0.46504 0.46692 0.47646 0.48158 0.51102 0.54408 0.55383 0.89731 RFO step: Lambda=-4.92385021D-08. 1 2 0.00054733 0.00000031 0.00000019 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.65020 2.79019 2.74553 1.89454 2.40745 2.70288 2.60557 1.93399 2.67557 2.68815 2.93372 2.92183 2.09891 2.67891 2.67851 2.66578 2.07496 2.65468 2.06215 2.06621 2.06774 2.08562 2.09243 2.08402 2.88412 2.09741 2.09730 2.08850 2.08478 2.08481 2.05693 1.85369 2.25035 2.00994 2.02290 2.05506 2.14510 2.08303 1.88877 1.91874 1.88580 1.95563 1.89948 1.91390 2.18288 2.08176 2.01853 2.17831 2.01787 2.08700 2.11239 2.09431 2.07649 2.08768 2.08595 2.10955 2.08471 2.11913 2.07935 2.11155 2.06736 2.10427 1.92764 1.96215 1.89497 1.89863 1.88918 1.88956 1.86383 1.90984 1.90968 1.94207 1.94209 1.89594 1.92199 1.93110 1.93105 1.89421 1.89405 1.89045 0.00283 -3.13848 3.13815 -1.04111 1.03429 -0.13340 2.00758 -2.18747 -3.13545 0.00505 0.00972 -3.13297 0.01171 -3.12588 -3.13348 0.01212 3.14148 0.00008 0.00095 -3.14045 3.14134 -0.00163 -0.00136 3.13885 0.14886 -2.99649 -1.96949 1.16834 2.19414 -0.95121 -1.14804 3.01094 0.92080 0.95297 -1.17123 3.02181 3.06421 0.94001 -1.15013 3.14089 -0.00137 -0.00100 3.13993 -3.14128 0.00093 0.00058 -3.14040 0.00024 -3.14071 -3.14154 0.00070 0.00061 3.14158 -3.13959 0.00138 3.14037 -1.04874 1.04652 1.05719 -3.13192 -1.03666 -1.05981 1.03426 3.12952 0.00000 -0.00006 -0.00006 -0.00004 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00008 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00007 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00012 -0.00015 -0.00009 0.00000 0.00009 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00003 0.00008 -0.00009 0.00007 -0.00007 0.00010 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00008 -0.00003 -0.00009 0.00000 0.00004 -0.00001 0.00005 0.00005 0.00005 -0.00001 -0.00005 -0.00008 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00034 -0.00032 0.00036 0.00040 0.00036 0.00029 0.00033 0.00038 -0.00039 -0.00039 -0.00032 -0.00032 0.00001 -0.00005 -0.00006 -0.00012 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00005 0.00000 0.00004 -0.00026 -0.00020 -0.00020 -0.00015 -0.00028 -0.00023 -0.00074 -0.00078 -0.00069 -0.00076 -0.00080 -0.00071 -0.00077 -0.00081 -0.00072 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00005 0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00010 0.00008 0.00009 0.00001 -0.00001 0.00000 0.00016 0.00014 0.00015 -0.00002 -0.00019 -0.00007 -0.00004 -0.00003 -0.00005 0.00004 -0.00001 0.00005 0.00001 0.00003 0.00014 -0.00007 0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00007 0.00012 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00015 0.00010 -0.00007 -0.00024 0.00013 -0.00006 -0.00004 0.00008 -0.00004 -0.00010 0.00004 0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00010 0.00010 -0.00003 -0.00008 0.00011 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00009 0.00002 0.00009 0.00002 -0.00003 -0.00001 -0.00008 -0.00005 0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00021 -0.00005 -0.00011 -0.00009 -0.00012 -0.00172 -0.00186 -0.00192 -0.00048 -0.00067 -0.00026 -0.00045 0.00034 0.00051 0.00012 0.00028 -0.00020 -0.00011 -0.00002 0.00007 0.00016 0.00017 -0.00003 -0.00002 0.00153 0.00137 0.00145 0.00129 0.00160 0.00144 -0.00026 -0.00017 -0.00025 -0.00016 -0.00006 -0.00014 -0.00020 -0.00010 -0.00019 0.00007 0.00002 -0.00010 -0.00015 -0.00010 -0.00009 0.00005 0.00006 0.00009 0.00013 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00014 -0.00015 -0.00011 -0.00024 -0.00025 -0.00021 -0.00011 -0.00012 -0.00008 -0.00004 -0.00027 -0.00010 -0.00006 -0.00001 -0.00007 0.00003 -0.00001 0.00007 0.00000 0.00010 0.00012 -0.00005 0.00005 -0.00004 -0.00007 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00006 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00005 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00014 0.00003 -0.00004 -0.00016 0.00004 0.00000 -0.00011 0.00018 -0.00007 -0.00005 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00015 0.00015 -0.00002 -0.00009 0.00011 -0.00001 0.00001 0.00001 0.00007 -0.00005 -0.00011 -0.00005 0.00007 0.00008 0.00007 0.00015 0.00007 -0.00005 -0.00006 -0.00017 -0.00006 -0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00055 -0.00036 0.00025 0.00031 0.00024 -0.00144 -0.00153 -0.00153 -0.00087 -0.00106 -0.00058 -0.00077 0.00035 0.00046 0.00005 0.00016 -0.00022 -0.00016 -0.00003 0.00002 0.00016 0.00022 -0.00003 0.00002 0.00127 0.00117 0.00125 0.00114 0.00132 0.00122 -0.00100 -0.00095 -0.00094 -0.00092 -0.00087 -0.00086 -0.00097 -0.00092 -0.00091 0.00009 0.00004 -0.00011 -0.00015 -0.00014 -0.00013 0.00004 0.00004 0.00010 0.00015 0.00005 0.00010 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00007 -0.00002 -0.00023 -0.00026 -0.00021 0.00005 0.00002 0.00008 2.65016 2.78992 2.74543 1.89448 2.40744 2.70281 2.60560 1.93398 2.67564 2.68814 2.93382 2.92195 2.09885 2.67896 2.67847 2.66571 2.07497 2.65466 2.06218 2.06622 2.06775 2.08561 2.09244 2.08403 2.88414 2.09745 2.09735 2.08851 2.08477 2.08480 2.05698 1.85366 2.25030 2.00996 2.02292 2.05504 2.14512 2.08303 1.88891 1.91877 1.88576 1.95547 1.89952 1.91391 2.18278 2.08194 2.01846 2.17826 2.01788 2.08704 2.11239 2.09427 2.07652 2.08769 2.08580 2.10970 2.08468 2.11903 2.07947 2.11154 2.06737 2.10428 1.92772 1.96210 1.89486 1.89858 1.88925 1.88964 1.86390 1.90998 1.90975 1.94202 1.94203 1.89577 1.92193 1.93109 1.93104 1.89422 1.89408 1.89050 0.00228 -3.13884 3.13840 -1.04080 1.03452 -0.13484 2.00606 -2.18900 -3.13632 0.00399 0.00914 -3.13374 0.01206 -3.12542 -3.13343 0.01228 3.14127 -0.00008 0.00092 -3.14043 3.14150 -0.00141 -0.00140 3.13887 0.15013 -2.99532 -1.96824 1.16949 2.19546 -0.95000 -1.14905 3.00999 0.91986 0.95205 -1.17210 3.02096 3.06324 0.93910 -1.15104 3.14097 -0.00133 -0.00111 3.13978 -3.14142 0.00079 0.00062 -3.14036 0.00034 -3.14056 -3.14149 0.00079 0.00064 -3.14158 -3.13961 0.00135 3.14033 -1.04881 1.04650 1.05696 -3.13219 -1.03687 -1.05976 1.03428 3.12960 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000014 0.002832 0.000547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.650537e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 8 14 6 30 7 5 7 17 9 10 7 13 16 11 12 11 18 12 19 20 21 22 23 24 15 25 26 27 28 29 1.4024 1.4765 1.4529 1.0025 1.274 1.4303 1.3788 1.0234 1.4158 1.4225 1.5525 1.5462 1.1107 1.4176 1.4174 1.4107 1.098 1.4048 1.0912 1.0934 1.0942 1.1037 1.1073 1.1028 1.5262 1.1099 1.1098 1.1052 1.1032 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 5 5 7 4 4 9 2 2 2 7 7 13 3 3 4 1 1 11 5 5 11 5 5 12 8 8 9 8 8 10 6 6 6 22 22 23 1 1 1 15 15 25 14 14 14 27 27 28 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 30 7 17 17 9 10 10 7 13 16 13 16 16 4 6 6 11 12 12 11 18 18 12 19 19 9 20 20 10 21 21 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 117.8533 106.2087 128.9354 115.1609 115.9034 117.746 122.9051 119.3488 108.2186 109.9359 108.0484 112.0493 108.8324 109.6587 125.07 119.2762 115.6533 124.8081 115.6153 119.5766 121.0312 119.9949 118.9738 119.6155 119.5163 120.8681 119.4448 121.4171 119.1381 120.9831 118.4509 120.566 110.4459 112.4228 108.5736 108.7837 108.2422 108.2639 106.7897 109.4255 109.4166 111.2723 111.2733 108.6292 110.1221 110.6437 110.6412 108.5301 108.5213 108.3147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 8 8 8 30 30 30 7 7 17 17 5 5 17 17 4 4 10 10 4 4 9 9 2 2 13 13 16 16 2 2 2 7 7 7 16 16 16 1 1 12 12 1 1 11 11 5 5 18 18 5 5 19 19 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 8 8 14 14 14 6 6 6 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 11 12 15 25 26 7 13 16 9 10 9 10 3 6 3 6 11 18 11 18 12 19 12 19 3 4 3 4 3 4 22 23 24 22 23 24 22 23 24 9 20 9 20 10 21 10 21 8 20 8 20 8 21 8 21 27 28 29 27 28 29 27 28 0.1622 -179.8215 179.8027 -59.651 59.2602 -7.6433 115.026 -125.3326 -179.6479 0.2893 0.5569 -179.5059 0.6707 -179.0998 -179.5353 0.6942 179.9938 0.0047 0.0544 -179.9348 179.9857 -0.0933 -0.0782 179.8429 8.529 -171.6864 -112.8436 66.9411 125.7147 -54.5006 -65.778 172.5143 52.758 54.6011 -67.1065 173.1372 175.5666 53.8589 -65.8974 179.9595 -0.0785 -0.0573 179.9047 -179.9821 0.053 0.0333 -179.9316 0.0136 -179.9493 -179.9972 0.0399 0.035 -180.0009 -179.885 0.0791 179.93 -60.0885 59.9611 60.5725 -179.4461 -59.3964 -60.7226 59.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.871388 0.000000 6.489811 2.645900 0.000000 5.545902 3.632124 2.347919 0.000000 4.130511 4.905740 3.001724 1.415391 0.000000 7.890078 1.418720 2.404680 2.412552 3.791718 0.000000 6.488272 2.401255 1.227838 1.391114 2.517899 1.526713 0.000000 1.360983 7.545236 5.238310 4.184919 2.769529 6.535222 5.152324 0.000000 3.658635 6.047900 4.368810 2.416348 1.384751 4.794719 3.740010 2.416110 0.000000 3.658442 5.264077 2.833850 2.415981 1.384852 4.438889 2.942360 2.415961 2.415907 0.000000 2.386801 7.287097 5.323604 3.690853 2.398419 6.101727 4.912932 1.394916 1.394944 2.789657 0.000000 2.386716 6.650897 4.157446 3.690659 2.398584 5.826257 4.336649 1.394959 2.789899 1.394885 2.416100 0.000000 8.316393 2.398950 3.452676 2.956960 4.279976 1.521421 2.521810 6.974005 5.055661 5.097754 6.387601 6.421000 0.000000 1.426907 9.807466 7.558129 6.324820 4.946414 8.718416 7.408396 2.378207 4.153477 4.750665 2.783496 3.614828 8.949536 0.000000 2.394818 11.021579 8.658028 7.649391 6.260818 10.003941 8.639889 3.603941 5.593768 5.862929 4.249728 4.598446 10.220560 1.513945 0.000000 8.102080 2.042414 3.103420 2.659586 4.021721 1.095896 2.149067 6.751067 4.851963 4.823815 6.190545 6.168491 2.154612 8.910368 10.271840 0.000000 6.043929 3.864748 3.212641 1.017360 2.060714 2.476489 2.069311 4.703493 2.535728 3.299885 3.924951 4.457040 2.713680 6.656945 8.051927 2.458916 0.000000 4.532157 6.158933 4.907473 2.659003 2.158708 4.799411 4.049697 3.396843 1.086395 3.404120 2.148523 3.876247 4.876716 4.798480 6.274699 4.710626 2.336282 0.000000 4.485453 4.773716 2.156934 2.721563 2.192434 4.218254 2.699835 3.362250 3.421937 1.079771 3.867071 2.100046 5.023255 5.661346 6.648008 4.732784 3.722956 4.336708 0.000000 2.669456 8.173077 6.347264 4.543091 3.367895 6.920093 5.842019 2.178545 2.128534 3.874754 1.086021 3.415282 7.100170 2.537726 4.040595 6.922801 4.590890 2.432909 4.952663 0.000000 2.633752 7.167570 4.556095 4.565426 3.383704 6.510131 4.986208 2.157412 3.876700 2.152189 3.402652 1.086808 7.176443 3.960084 4.631127 6.919035 5.412057 4.963053 2.400059 4.321585 0.000000 8.281046 2.708444 3.405804 3.287726 4.439392 2.166677 2.746995 6.978464 5.296016 5.062593 6.528434 6.340581 1.096010 8.908490 10.078360 3.069336 3.277975 5.258419 4.893527 7.291968 7.007448 0.000000 7.875626 3.362470 3.946412 2.732486 3.942697 2.186745 2.843481 6.552660 4.445696 4.980475 5.790688 6.210784 1.093637 8.371161 9.686852 2.499992 2.185632 4.092110 5.138398 6.385786 7.076568 1.771882 0.000000 9.390290 2.611361 4.332748 3.977048 5.332831 2.162087 3.470867 8.044948 6.054529 6.168261 7.409637 7.502880 1.095380 10.001512 11.288090 2.528744 3.626382 5.775242 6.056302 8.075705 8.252428 1.759004 1.774360 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8.424101 7.636405 6.276214 9.907078 8.511456 3.733891 5.798392 5.727202 4.557866 4.467138 10.091560 2.158632 1.095129 10.286660 8.125811 6.564564 6.396600 4.557824 4.345058 9.837195 9.633176 11.170494 2.468670 3.062875 1.780144 1.759078 0.000000 8.850381 0.972465 2.606542 3.838449 5.011860 1.946304 2.584902 7.551830 6.195749 5.247773 7.377833 6.601749 3.235552 9.878709 11.089523 2.236601 4.166436 6.379057 4.688606 8.288347 7.054374 3.609460 4.092242 3.481776 9.664876 10.228306 11.923124 11.470319 10.942383 0.000000 2.2119889 0.2075466 0.1959702 -9.96116 -9.95653 -9.95035 -9.94636 -9.91052 -9.90481 -9.89831 -9.89608 -9.89445 -9.88709 -0.98832 -0.98166 -0.94286 -0.87513 -0.78548 -0.72105 -0.70437 -0.68901 -0.66492 -0.60562 -0.58587 -0.56831 -0.54954 -0.51982 -0.50407 -0.48870 -0.46855 -0.45680 -0.43805 -0.42588 -0.40542 -0.40119 -0.38581 -0.37349 -0.36659 -0.36197 -0.35681 -0.35237 -0.34492 -0.34003 -0.33695 -0.32400 -0.32015 -0.29454 -0.28326 -0.27278 -0.24304 -0.23224 -0.22670 -0.20742 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2.442840 2.482865 3.874391 0.000000 6.635020 2.435427 1.273969 1.378808 2.534878 1.552457 0.000000 1.402428 7.688711 5.365896 4.266630 2.837507 6.696727 5.272426 0.000000 3.760548 6.125135 4.403350 2.436386 1.415849 4.881565 3.761105 2.442492 0.000000 3.693382 5.393504 2.933834 2.505975 1.422508 4.605315 3.072004 2.456122 2.449987 0.000000 2.499239 7.398674 5.412107 3.743520 2.460457 6.222504 4.983769 1.417619 1.410670 2.840434 0.000000 2.386337 6.793967 4.287681 3.773641 2.443776 5.996086 4.472258 1.417406 2.810698 1.404796 2.449949 0.000000 8.571355 2.456291 3.481380 3.107268 4.438714 1.546167 2.569623 7.192388 5.236829 5.303307 6.587148 6.628682 0.000000 1.476505 10.097071 7.829892 6.547466 5.157518 9.024275 7.668426 2.466123 4.314648 4.920489 2.904935 3.740584 9.407727 0.000000 2.410652 11.416432 9.036313 7.954812 6.538974 10.412341 9.002542 3.730168 5.803854 6.102744 4.401932 4.786582 10.825833 1.526208 0.000000 8.304135 2.084320 3.181965 2.724345 4.110364 1.110693 2.181049 6.912101 4.926793 5.007780 6.298294 6.350272 2.186261 9.143614 10.569261 0.000000 6.157901 3.941317 3.224472 1.023425 2.082757 2.543509 2.044849 4.764517 2.545655 3.384824 3.954007 4.526439 2.889797 6.852034 8.324446 2.504588 0.000000 4.658139 6.206733 4.912683 2.649437 2.182813 4.843192 4.025604 3.432945 1.098021 3.447632 2.167092 3.908701 5.033562 4.965885 6.489609 4.728810 2.309486 0.000000 4.562466 4.842292 2.217651 2.748650 2.178048 4.323990 2.786051 3.448165 3.436983 1.091245 3.931651 2.176533 5.144850 5.882682 6.961941 4.865699 3.752930 4.347490 0.000000 2.796655 8.288473 6.438843 4.601073 3.441784 7.039292 5.910223 2.195698 2.165075 3.933634 1.093393 3.451326 7.302704 2.606360 4.122757 7.024960 4.624089 2.474959 5.024790 0.000000 2.562917 7.353660 4.738694 4.675187 3.441696 6.720644 5.169662 2.164269 3.904724 2.175796 3.432054 1.094203 7.407049 4.036475 4.771784 7.145593 5.506317 5.002677 2.521115 4.346874 0.000000 8.506990 2.768872 3.394121 3.414957 4.571205 2.191097 2.781850 7.175953 5.463495 5.229787 6.717081 6.516934 1.103663 9.414503 10.772300 3.104025 3.431794 5.411636 4.974610 7.486651 7.203171 0.000000 8.190293 3.428709 4.016744 2.932401 4.164851 2.218723 2.912295 6.820233 4.686436 5.239814 6.040451 6.467912 1.107267 8.881999 10.340571 2.522826 2.415585 4.307031 5.309868 6.635115 7.350005 1.797527 0.000000 9.655482 2.637367 4.344027 4.124051 5.494756 2.166353 3.507379 8.270710 6.250773 6.370647 7.622928 7.710862 1.102816 10.468393 11.900446 2.540011 3.812604 5.956958 6.167974 8.298645 8.481071 1.787817 1.790984 0.000000 2.121790 10.107724 7.942487 6.495225 5.167583 8.958723 7.675732 2.752430 4.196787 5.112913 2.848539 4.073994 9.160662 1.109899 2.188678 9.111334 6.702834 4.716638 6.115380 2.361866 4.505591 9.133227 8.551545 10.210444 0.000000 2.121633 10.068738 7.932100 6.490858 5.163390 8.957708 7.669702 2.749494 4.192908 5.108492 2.845110 4.070269 9.418608 1.109841 2.188647 8.942124 6.700976 4.712937 6.110237 2.358799 4.502082 9.554156 8.856079 10.442925 1.802944 0.000000 3.383984 12.263497 9.960007 8.715248 7.328070 11.193706 9.836411 4.599938 6.442987 7.032517 5.034630 5.768435 11.548854 2.170554 1.105187 11.295122 8.988243 6.995485 7.942393 4.535526 5.837274 11.535242 10.986614 12.606154 2.534528 2.535480 0.000000 2.663062 11.551664 9.125465 8.209200 6.791764 10.627691 9.183064 3.997590 6.180021 6.228919 4.821777 4.882173 11.185431 2.175689 1.103218 10.754597 8.645476 6.929908 7.009959 4.667226 4.722587 11.161482 10.772034 12.257654 3.105366 2.533018 1.792623 0.000000 2.661975 11.584333 9.133152 8.211840 6.794090 10.627670 9.187059 3.998627 6.182201 6.231264 4.823425 4.883845 10.970112 2.175669 1.103234 10.893857 8.646360 6.932261 7.012961 4.668894 4.724107 10.805397 10.524554 12.061091 2.533873 3.105306 1.792538 1.788612 0.000000 8.599261 1.002547 1.998738 3.654378 4.740032 1.982197 2.281930 7.306831 6.029112 4.909280 7.198735 6.278939 3.054601 9.758282 11.005067 2.744295 4.151311 6.287166 4.204772 8.162233 6.720858 3.095463 3.992746 3.447267 9.830485 9.795174 11.905879 11.091958 11.121691 0.000000 2.3464105 0.1949987 0.1835895 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6251 LenP2D= 20527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.330164720511 -707.297568706465 0.032596014046 -707.545026938162 -0.247458231698 -707.625346859334 -0.080319921172 -707.670154825906 -0.044807966572 -707.672650973487 -0.002496147581 -707.672873203037 -0.000222229550 -707.672925590856 -0.000052387819 -707.672933500094 -0.000007909238 -707.672919453995 0.000014046099 -707.672919492410 -0.000000038415 -707.672919648662 -0.000000156252 -707.672919688789 -0.000000040127 -707.672919712348 -0.000000023559 -707.672919712967 -0.000000000619 -707.672919712991 -0.000000000024 -707.672919712975 0.000000000016 -707.672919713 17 7.053678878005e+02 -3.568942175994e+03 1.197945494837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07412003e-01 -1.92357098e+00 5.05842224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 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 -0.015247733 0.031602616 -0.002757588 0.023382548 0.000290091 -0.013858155 -0.008998134 0.048094442 -0.006652969 -0.001563321 0.001057287 0.001052939 0.033702994 0.000647881 -0.001653621 -0.000591711 -0.008851231 0.001238225 -0.000541240 -0.047181816 0.009258636 0.006667448 -0.007907745 0.002482820 -0.009549944 -0.011001719 0.002644496 -0.020767574 0.027575842 -0.003704960 0.006919247 -0.017720628 0.004049728 -0.001961079 0.008493637 0.000261467 0.006439483 -0.000786273 -0.007080395 -0.020151577 -0.012500169 -0.005996693 -0.003253054 0.009286478 0.001943979 -0.004081891 -0.010249241 0.010703528 0.004298263 -0.003056495 -0.000091570 0.003346379 -0.006302436 0.001130963 0.011719458 -0.001403460 -0.000247321 -0.005561812 -0.001884605 0.000338498 -0.003805430 0.003790727 -0.000804584 -0.001763858 0.003365431 -0.004166064 -0.004034687 -0.005059465 0.001146784 0.004927149 -0.002068166 0.002201767 0.007989252 -0.005381323 -0.001645849 -0.001458419 -0.008171519 0.005871238 -0.004244248 -0.005462500 -0.001567620 -0.004155058 0.002735447 0.004155067 0.001711818 0.001985583 -0.005546343 0.000626730 0.016063330 0.007293599 0.048094442 0.011548926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.700973033107 -707.700993922082 -0.000020888975 -707.700993885439 0.000000036643 -707.700994002878 -0.000000117439 -707.700994022365 -0.000000019487 -707.700994029315 -0.000000006950 -707.700994029487 -0.000000000172 -707.700994029525 -0.000000000038 -707.700994029531 -0.000000000006 -707.700994030 9 7.042867056446e+02 -3.530134005108e+03 1.179053215293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.793657 -18.757736 -18.745941 -14.059675 -10.016085 -9.968698 -9.965948 -9.961969 -9.960035 -9.922859 -9.917824 -9.909455 -9.909049 -9.897973 -9.897944 -0.972625 -0.969819 -0.916404 -0.879021 -0.782155 -0.717413 -0.698747 -0.688430 -0.667014 -0.606127 -0.585114 -0.567712 -0.551727 -0.523962 -0.504832 -0.485183 -0.466755 -0.434796 -0.433224 -0.424132 -0.408241 -0.402326 -0.387097 -0.378415 -0.372005 -0.362380 -0.357230 -0.356031 -0.345829 -0.344524 -0.332477 -0.323025 -0.322464 -0.296902 -0.284836 -0.278191 -0.252821 -0.236194 -0.226923 -0.211911 -0.186774 -0.057137 -0.047299 -0.006492 0.032553 0.051498 0.066872 0.077958 0.083823 0.100597 0.101221 0.106243 0.121954 0.130851 0.141383 0.147412 0.154029 0.157236 0.157787 0.164362 0.165631 0.175049 0.178816 0.183179 0.183996 0.196828 0.203969 0.214869 0.229824 0.251554 0.255930 0.264403 0.264805 0.272014 0.277485 0.280809 0.290364 0.297108 0.300357 0.310079 0.313704 0.324072 0.343097 0.346180 0.350819 0.354752 0.372319 0.378508 0.388453 0.391127 0.395313 0.402101 0.414426 0.419279 0.422022 0.434081 0.454921 0.473052 0.484024 0.494504 0.501452 0.525742 0.550138 0.582840 0.589955 0.606955 0.625698 0.632982 0.651700 0.670816 0.703687 0.731371 0.745836 0.790376 0.810654 0.817638 0.821529 0.855150 0.861398 0.866995 0.900576 0.914408 0.920337 0.927631 0.945019 0.969260 0.983611 1.005997 1.016497 1.019143 1.042211 1.045828 1.063795 1.067496 1.073081 1.084836 1.101986 1.130440 1.162022 1.181370 1.219173 1.261411 1.276443 1.314647 1.355907 1.421027 1.472524 1.659768 1.697478 1.798763 22.276855 22.413909 22.493802 22.532872 22.560027 22.567982 22.615406 22.618513 22.622169 22.702270 22.767792 31.490783 41.508220 41.540297 41.562497 29.116067 29.117722 29.118407 22.044516 15.956813 15.956911 15.959397 15.959615 15.956838 15.954654 15.954841 15.954447 15.954407 15.956355 15.956599 2.396699 2.525001 2.558330 2.144682 1.585778 1.605912 1.579690 1.600272 1.710563 1.653691 1.466269 1.547761 1.655363 1.596521 1.312534 1.523665 1.620787 1.040041 1.355048 1.462596 1.358475 1.450355 1.222506 1.627474 1.405859 1.569807 1.270399 1.371597 1.328696 1.336710 1.300440 1.275857 1.422139 1.582502 2.067718 2.286171 1.867400 1.150907 2.338850 2.232863 1.817831 1.948979 1.399392 1.936174 1.344406 1.976309 1.856499 1.330345 1.199311 1.787795 1.240155 1.127846 1.414707 1.753568 1.398761 1.315357 1.204118 1.219426 1.399659 1.639561 1.266615 1.560406 1.092256 1.482763 1.432306 1.747296 1.577091 1.362470 1.371918 1.379465 1.502274 1.551195 1.392105 1.502795 1.354086 1.652785 1.535101 1.443153 1.704890 1.589869 1.590892 1.396317 1.644440 1.832520 1.611738 1.830505 2.410682 1.861904 1.675877 2.560209 2.030737 1.893030 1.885479 1.736835 1.769348 2.265365 2.456161 1.923240 1.760976 1.583440 3.148116 2.367461 2.170531 2.114160 2.066918 3.141052 2.635118 2.502089 2.225270 2.174845 2.382128 2.404394 2.624847 2.603823 2.789946 2.700865 2.852904 2.741382 2.780934 2.733982 3.054221 2.829548 2.883689 2.942650 2.952584 2.832747 2.549789 2.771596 2.907048 2.871866 2.907968 2.978313 2.450605 2.615065 2.644989 2.593970 2.655743 2.662585 2.908337 2.811970 2.595854 2.873370 2.701437 2.734591 2.890644 3.693712 3.280908 4.835896 5.032616 5.389318 57.409242 57.408972 57.404626 57.408443 57.400205 57.408104 57.381339 57.390123 57.382766 57.397843 57.382625 80.071738 105.851474 105.844392 105.841573 7.042867056446D+02 PT2542.600S 2017-06-21T17:08:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N 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 -0.244092 -0.412578 -0.209782 -0.458592 0.524213 -0.182884 0.148487 0.351776 -0.480998 -0.325602 -0.355430 -0.404403 -0.690190 -0.260050 -0.689644 0.208090 0.297405 0.226851 0.316211 0.251126 0.255071 0.251577 0.191122 0.249730 0.208904 0.208798 0.208677 0.231970 0.230238 0.354000 0.00000 -9.96870 -9.96595 -9.96197 -9.96003 -9.92286 -9.91782 -9.90945 -9.90905 -9.89797 -9.89794 -0.97262 -0.96982 -0.91640 -0.87902 -0.78215 -0.71741 -0.69875 -0.68843 -0.66701 -0.60613 -0.58511 -0.56771 -0.55173 -0.52396 -0.50483 -0.48518 -0.46675 -0.43480 -0.43322 -0.42413 -0.40824 -0.40233 -0.38710 -0.37842 -0.37200 -0.36238 -0.35723 -0.35603 -0.34583 -0.34452 -0.33248 -0.32302 -0.32246 -0.29690 -0.28484 -0.27819 -0.25282 -0.23619 -0.22692 -0.21191 -0.18677 -0.05714 -0.04730 -0.00649 0.03255 0.05150 0.06687 0.07796 0.08382 0.10060 0.10122 0.10624 0.12195 0.13085 0.14138 0.14741 0.15403 0.15724 0.15779 0.16436 0.16563 0.17505 0.17882 0.18318 0.18400 0.19683 0.20397 0.21487 0.22982 0.25155 0.25593 0.26440 0.26480 0.27201 0.27748 0.28081 0.29036 0.29711 0.30036 0.31008 0.31370 0.32407 0.34310 0.34618 0.35082 0.35475 0.37232 0.37851 0.38845 0.39113 0.39531 0.40210 0.41443 0.41928 0.42202 0.43408 0.45492 0.47305 0.48402 0.49450 0.50145 0.52574 0.55014 0.58284 0.58995 0.60696 0.62570 0.63298 0.65170 0.67082 0.70369 0.73137 0.74584 0.79038 0.81065 0.81764 0.82153 0.85515 0.86140 0.86699 0.90058 0.91441 0.92034 0.92763 0.94502 0.96926 0.98361 1.00600 1.01650 1.01914 1.04221 1.04583 1.06380 1.06750 1.07308 1.08484 1.10199 1.13044 1.16202 1.18137 1.21917 1.26141 1.27644 1.31465 1.35591 1.42103 1.47252 1.65977 1.69748 1.79876 22.27685 22.41391 22.49380 22.53287 22.56003 22.56798 22.61541 22.61851 22.62217 22.70227 22.76779 31.49078 41.50822 41.54030 41.56250 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 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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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85934 0.94534 0.90898 0.97227 1.15066 1.30426 0.17523 0.34598 0.46816 1.13234 0.85948 0.94488 0.91145 1.12204 0.98073 1.33926 0.41830 0.22059 0.52943 1.13252 0.85921 0.97041 0.87115 1.30095 1.03143 1.04506 0.45930 0.22030 0.39731 1.15913 0.83112 0.82273 0.74715 0.97318 0.99383 1.15813 0.11184 0.16394 0.47065 1.17435 0.81413 0.76197 0.30564 0.80228 0.94476 0.83467 -0.10537 -0.21756 0.19373 1.17441 0.81409 0.73972 0.57312 0.79491 0.83005 0.93125 0.08134 0.04118 0.17060 1.17453 0.81408 0.78836 0.27500 0.89711 0.85005 0.73569 0.11269 0.05334 0.15607 1.17445 0.81405 0.77578 0.30140 0.77610 0.94423 0.81404 -0.05479 -0.08190 0.19307 1.17434 0.81407 0.74417 0.57196 0.91514 0.91572 0.79592 0.13735 0.13362 0.26094 1.17436 0.81408 0.75249 0.54999 0.93941 0.92073 0.76310 0.06400 0.11537 0.22973 1.17431 0.81416 0.74645 0.52113 0.92193 0.91133 0.80516 0.05226 0.10866 0.27432 1.17435 0.81407 0.74902 0.56729 0.91454 0.93015 0.78152 0.04001 0.15343 0.24519 1.17427 0.81435 0.72972 0.66952 0.92654 0.89370 0.88587 0.23362 0.17368 0.15995 1.17442 0.81421 0.74767 0.60860 0.80225 0.81642 0.96109 0.04104 0.10463 0.17514 1.17422 0.81433 0.72528 0.69084 0.86847 0.91461 0.93639 0.13295 0.19151 0.23497 0.51406 0.26539 0.49655 0.19590 0.51562 0.26664 0.50571 0.18429 0.51625 0.23668 0.51103 0.23647 0.50805 0.25508 0.51020 0.30642 0.50725 0.23981 0.51467 0.27816 0.51468 0.27802 0.50757 0.28511 0.50829 0.25827 0.50828 0.25837 0.46636 0.16176 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 O O O N 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 -0.262555 -0.458515 -0.287630 -0.431693 0.491391 -0.150670 0.143084 0.343557 -0.463237 -0.323254 -0.329710 -0.369583 -0.661190 -0.245477 -0.683566 0.220553 0.307553 0.217738 0.310003 0.247074 0.252508 0.236861 0.183376 0.252932 0.207171 0.207297 0.207313 0.233442 0.233348 0.371880 0.00000 -1.64574131e+00 -1.91510616e+00 -4.31409098e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1831 -4.8677 -0.1097 6.4191 -94.5554 -83.1447 -92.4177 -4.0870 -2.8596 -1.9582 -4.5161 6.8946 -2.3785 -4.0870 -2.8596 -1.9582 -217.2711 9.9860 13.7442 4.4268 -54.7663 -19.6070 0.9572 5.7958 7.6140 -4.7512 -7043.2072 -560.9883 -190.7918 37.5853 -260.8483 49.9277 -13.8418 -134.2023 -5.4386 -1151.2980 -1158.6548 -137.0997 -10.2800 -35.4287 11.9569 0 -707.700994 4.995E-9 2.386E-5 -3.3576242,5.1259673,-1.7683431,-3.0386203,-2.1260138,-1.4558803 C01 [X(C11H15N1O3)] -1.6457413 -1.9151062 -0.0431409 @ -0.000049910 -0.000049793 0.000009344 -0.000023660 -0.000022384 -0.000007505 -0.000040722 -0.000004797 -0.000007495 -0.000054300 0.000002129 0.000019678 0.000066487 0.000017568 -0.000016032 0.000042065 0.000057387 0.000040523 0.000014454 0.000026906 -0.000011873 0.000023835 0.000027255 -0.000013105 -0.000059405 -0.000007315 -0.000006957 -0.000043919 0.000015543 0.000002978 0.000043307 -0.000039057 0.000014872 -0.000000733 -0.000016799 0.000004522 0.000018817 -0.000010900 -0.000034966 0.000055573 0.000079591 -0.000016940 -0.000008501 0.000009702 -0.000000986 -0.000003347 0.000008185 -0.000010012 0.000003282 0.000006838 0.000003334 0.000009481 -0.000000886 0.000002929 0.000026717 -0.000008702 -0.000003367 -0.000011408 0.000009813 0.000004240 -0.000004294 -0.000000930 -0.000005779 -0.000007520 -0.000006825 0.000004225 -0.000005121 -0.000001161 0.000006150 0.000003988 0.000006393 0.000007922 -0.000008113 -0.000021288 0.000004691 0.000000264 -0.000013731 0.000009821 -0.000000073 -0.000008089 0.000001606 0.000000639 -0.000006630 0.000000499 0.000003497 -0.000008248 -0.000000079 0.000008622 -0.000039774 -0.000002240 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000098046 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13549.inp" -scrdir="/scratch/" chk=000098046-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 000098046 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 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000071 0.000026 0.054564 0.015186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.854875e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.0930835801 180 420 180 56 56 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 30 30 30 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.034033 0.000000 6.626426 2.649793 0.000000 5.666515 3.690871 2.354287 0.000000 4.236455 4.963659 3.010506 1.430304 0.000000 8.083450 1.452872 2.442841 2.482865 3.874392 0.000000 6.635020 2.435426 1.273969 1.378808 2.534879 1.552456 0.000000 1.402428 7.688710 5.365896 4.266630 2.837506 6.696727 5.272427 0.000000 3.760547 6.125135 4.403351 2.436386 1.415848 4.881565 3.761106 2.442492 0.000000 3.693382 5.393504 2.933835 2.505975 1.422508 4.605316 3.072005 2.456121 2.449987 0.000000 2.499238 7.398674 5.412107 3.743520 2.460457 6.222505 4.983770 1.417619 1.410670 2.840434 0.000000 2.386337 6.793967 4.287682 3.773641 2.443775 5.996087 4.472259 1.417405 2.810698 1.404795 2.449949 0.000000 8.571356 2.456290 3.481380 3.107269 4.438715 1.546167 2.569623 7.192388 5.236829 5.303308 6.587149 6.628682 0.000000 1.476504 10.097071 7.829892 6.547466 5.157518 9.024275 7.668427 2.466124 4.314648 4.920489 2.904935 3.740584 9.407728 0.000000 2.410652 11.416432 9.036313 7.954812 6.538974 10.412341 9.002542 3.730168 5.803854 6.102744 4.401932 4.786583 10.825834 1.526208 0.000000 8.304135 2.084320 3.181965 2.724345 4.110365 1.110693 2.181048 6.912101 4.926792 5.007780 6.298294 6.350272 2.186261 9.143615 10.569261 0.000000 6.157900 3.941316 3.224472 1.023424 2.082757 2.543509 2.044849 4.764517 2.545655 3.384825 3.954007 4.526438 2.889798 6.852034 8.324445 2.504588 0.000000 4.658138 6.206732 4.912684 2.649437 2.182813 4.843193 4.025605 3.432945 1.098021 3.447632 2.167092 3.908701 5.033563 4.965885 6.489609 4.728810 2.309486 0.000000 4.562467 4.842291 2.217650 2.748650 2.178049 4.323990 2.786051 3.448165 3.436984 1.091245 3.931652 2.176533 5.144850 5.882682 6.961941 4.865698 3.752930 4.347490 0.000000 2.796655 8.288473 6.438843 4.601073 3.441784 7.039292 5.910223 2.195698 2.165076 3.933634 1.093393 3.451326 7.302704 2.606361 4.122757 7.024960 4.624088 2.474959 5.024791 0.000000 2.562916 7.353660 4.738695 4.675187 3.441696 6.720645 5.169663 2.164269 3.904724 2.175795 3.432054 1.094203 7.407049 4.036474 4.771784 7.145593 5.506316 5.002677 2.521116 4.346874 0.000000 8.506990 2.768871 3.394121 3.414957 4.571206 2.191097 2.781849 7.175953 5.463496 5.229788 6.717081 6.516934 1.103663 9.414503 10.772300 3.104024 3.431795 5.411636 4.974609 7.486651 7.203172 0.000000 8.190293 3.428709 4.016745 2.932402 4.164852 2.218724 2.912295 6.820233 4.686436 5.239815 6.040452 6.467912 1.107268 8.882000 10.340571 2.522826 2.415586 4.307031 5.309868 6.635115 7.350006 1.797527 0.000000 9.655482 2.637367 4.344027 4.124051 5.494757 2.166353 3.507379 8.270710 6.250773 6.370647 7.622929 7.710862 1.102815 10.468393 11.900446 2.540011 3.812605 5.956958 6.167974 8.298645 8.481072 1.787817 1.790984 0.000000 2.121789 10.107723 7.942488 6.495226 5.167583 8.958724 7.675733 2.752431 4.196787 5.112913 2.848539 4.073994 9.160662 1.109899 2.188678 9.111334 6.702834 4.716639 6.115380 2.361866 4.505590 9.133228 8.551545 10.210444 0.000000 2.121632 10.068737 7.932100 6.490858 5.163389 8.957708 7.669702 2.749494 4.192908 5.108491 2.845110 4.070269 9.418608 1.109842 2.188647 8.942123 6.700975 4.712937 6.110237 2.358799 4.502081 9.554156 8.856079 10.442924 1.802945 0.000000 3.383984 12.263497 9.960007 8.715248 7.328069 11.193706 9.836411 4.599938 6.442987 7.032517 5.034630 5.768435 11.548854 2.170554 1.105187 11.295122 8.988242 6.995485 7.942394 4.535526 5.837273 11.535243 10.986615 12.606154 2.534528 2.535480 0.000000 2.663063 11.551664 9.125465 8.209200 6.791764 10.627692 9.183064 3.997591 6.180022 6.228919 4.821777 4.882174 11.185432 2.175690 1.103218 10.754598 8.645476 6.929909 7.009960 4.667226 4.722587 11.161483 10.772035 12.257655 3.105366 2.533018 1.792623 0.000000 2.661975 11.584332 9.133152 8.211840 6.794089 10.627670 9.187060 3.998628 6.182201 6.231263 4.823424 4.883844 10.970113 2.175669 1.103234 10.893857 8.646360 6.932261 7.012962 4.668895 4.724106 10.805397 10.524554 12.061091 2.533873 3.105306 1.792538 1.788612 0.000000 8.599261 1.002546 1.998739 3.654379 4.740033 1.982197 2.281930 7.306831 6.029112 4.909281 7.198736 6.278939 3.054601 9.758282 11.005068 2.744295 4.151311 6.287167 4.204772 8.162234 6.720859 3.095464 3.992747 3.447268 9.830485 9.795174 11.905880 11.091958 11.121692 0.000000 C11H15NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,9,10,11,12,6,5,8,7,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:30OOO1NC3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s4;s2;s3s4s6;s1;s5;s5;s8s9;s8s10;s6;s1;s14;s6;s4;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3464103 0.1949987 0.1835895 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= 7260 NPrTT= 36945 LenC2= 6251 LenP2D= 20527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -707.377683669362 -707.314994009361 0.062689660001 -707.573831405529 -0.258837396167 -707.593884601469 -0.020053195941 -707.693680909013 -0.099796307543 -707.700359287199 -0.006678378186 -707.700846516656 -0.000487229457 -707.700899969656 -0.000053453000 -707.700904307664 -0.000004338009 -707.701000057566 -0.000095749901 -707.700999979916 0.000000077649 -707.701000236575 -0.000000256659 -707.701000279436 -0.000000042860 -707.701000288957 -0.000000009521 -707.701000289235 -0.000000000278 -707.701000289263 -0.000000000028 -707.701000289255 0.000000000008 -707.701000289 17 7.042866506766e+02 -3.530133832792e+03 1.179053098246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663878. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.47D-15 1.08D-09 XBig12= 4.33D+02 1.62D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.47D-15 1.08D-09 XBig12= 1.36D+02 2.76D+00. 90 vectors produced by pass 2 Test12= 7.47D-15 1.08D-09 XBig12= 4.69D-01 7.36D-02. 90 vectors produced by pass 3 Test12= 7.47D-15 1.08D-09 XBig12= 2.78D-04 1.47D-03. 58 vectors produced by pass 4 Test12= 7.47D-15 1.08D-09 XBig12= 2.20D-08 1.87D-05. 7 vectors produced by pass 5 Test12= 7.47D-15 1.08D-09 XBig12= 2.56D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 7.47D-15 1.08D-09 XBig12= 8.12D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 427 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.484 -4.007 130.891 -1.225 -6.627 77.248 362.071 -17.972 279.070 -5.449 -25.802 119.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.900S 2017-06-21T17:13:39.000+02:00 -18.79366 -18.75774 -18.74594 -14.05967 -10.01609 -9.96870 -9.96595 -9.96197 -9.96004 -9.92286 -9.91783 -9.90946 -9.90905 -9.89797 -9.89795 -0.97263 -0.96982 -0.91641 -0.87902 -0.78216 -0.71741 -0.69875 -0.68843 -0.66701 -0.60613 -0.58511 -0.56771 -0.55173 -0.52396 -0.50483 -0.48518 -0.46676 -0.43480 -0.43323 -0.42413 -0.40824 -0.40233 -0.38710 -0.37842 -0.37201 -0.36238 -0.35723 -0.35603 -0.34583 -0.34452 -0.33248 -0.32303 -0.32247 -0.29690 -0.28484 -0.27819 -0.25282 -0.23619 -0.22692 -0.21191 -0.18677 -0.05714 -0.04730 -0.00649 0.03255 0.05150 0.06687 0.07796 0.08382 0.10060 0.10122 0.10624 0.12195 0.13085 0.14138 0.14741 0.15403 0.15724 0.15779 0.16436 0.16564 0.17505 0.17882 0.18318 0.18399 0.19683 0.20396 0.21486 0.22981 0.25154 0.25594 0.26440 0.26480 0.27201 0.27747 0.28080 0.29036 0.29711 0.30036 0.31007 0.31369 0.32407 0.34309 0.34617 0.35081 0.35475 0.37232 0.37850 0.38845 0.39113 0.39531 0.40210 0.41441 0.41927 0.42203 0.43407 0.45493 0.47305 0.48405 0.49454 0.50145 0.52575 0.55015 0.58284 0.58994 0.60696 0.62570 0.63299 0.65171 0.67081 0.70369 0.73137 0.74584 0.79039 0.81065 0.81763 0.82153 0.85516 0.86140 0.86700 0.90058 0.91440 0.92034 0.92762 0.94501 0.96926 0.98361 1.00600 1.01649 1.01913 1.04223 1.04581 1.06380 1.06749 1.07308 1.08483 1.10198 1.13043 1.16203 1.18135 1.21916 1.26140 1.27644 1.31464 1.35591 1.42103 1.47253 1.65976 1.69748 1.79878 22.27685 22.41390 22.49380 22.53287 22.56002 22.56798 22.61540 22.61851 22.62216 22.70227 22.76779 31.49078 41.50822 41.54030 41.56250 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 O O O N 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 -0.262572 -0.458489 -0.287597 -0.431657 0.491325 -0.150717 0.142998 0.343534 -0.463160 -0.323256 -0.329686 -0.369543 -0.661156 -0.245449 -0.683541 0.220568 0.307547 0.217735 0.309994 0.247056 0.252503 0.236856 0.183367 0.252932 0.207160 0.207280 0.207308 0.233436 0.233341 0.371883 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 O O O N C C C C C C C C C C C -0.262572 -0.086606 -0.287597 -0.124110 0.491325 0.069851 0.142998 0.343534 -0.245425 -0.013262 -0.082630 -0.117040 0.011999 0.168991 -0.009457 0.00000 -1.62199453e+00 1.93470373e+00 -6.30198600e-02 2.34484037e+02 -4.00673078e+00 1.30891398e+02 -1.22529579e+00 -6.62720672e+00 7.72483321e+01 -4.4032 -0.0009 -0.0008 -0.0005 4.8388 7.9922 31.3917 34.6137 61.7968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2255 34.4726 61.7819 80.0555 85.9221 119.3588 151.8392 164.6462 207.1186 220.9719 240.0246 274.0996 306.8763 356.0735 369.6120 381.7435 411.1209 415.4100 431.4997 474.4303 524.4849 575.0559 620.7680 641.8933 648.3689 714.9726 723.5070 742.3933 799.1213 823.0168 833.2077 852.8615 864.8811 902.7579 915.7948 920.2883 986.5968 999.4206 1018.9064 1036.8055 1074.8618 1110.1607 1115.7308 1125.8500 1136.0781 1180.6394 1187.6432 1219.7038 1233.4898 1263.0399 1265.9253 1307.2969 1315.3983 1358.4628 1369.6486 1387.6112 1391.9515 1401.7733 1426.6285 1455.9410 1460.6435 1474.4569 1477.8489 1487.7373 1502.5181 1521.8992 1593.6560 1611.0922 1630.1373 2952.7009 2960.6526 2983.3730 2998.4060 3010.5043 3080.9276 3095.5726 3107.0062 3107.5792 3111.7691 3163.0804 3169.3104 3196.2439 3379.3301 3518.8506 3.5898 3.9761 6.7376 4.2749 4.6907 1.7099 4.1180 4.2182 4.6907 1.1094 1.2281 3.9525 3.8940 4.5927 6.8357 4.6991 3.2248 3.1586 3.0212 1.2425 2.3417 5.8340 6.0084 1.2958 4.1075 3.3887 3.6255 4.4358 1.3553 5.3704 1.1103 1.4914 3.5158 3.3151 2.7972 1.3865 1.3107 2.7582 1.9367 2.8100 2.7820 2.1337 2.1428 1.3310 1.4335 1.4827 1.7662 2.4328 1.4948 1.1523 2.2894 1.3745 1.2475 2.0795 1.3687 1.5172 1.5148 1.3291 3.8160 1.0819 1.0397 1.0538 1.0845 1.1992 1.9097 2.3545 5.8435 4.6815 6.4196 1.0553 1.0832 1.0380 1.0363 1.1075 1.0969 1.0989 1.1012 1.1013 1.0900 1.0905 1.0930 1.0956 1.0641 1.0760 0.0021 0.0028 0.0152 0.0161 0.0204 0.0144 0.0559 0.0674 0.1186 0.0319 0.0417 0.1750 0.2161 0.3431 0.5502 0.4035 0.3211 0.3211 0.3314 0.1648 0.3795 1.1367 1.3642 0.3146 1.0174 1.0206 1.1182 1.4404 0.5099 2.1433 0.4542 0.6391 1.5495 1.5918 1.3822 0.6919 0.7517 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