Gaussian 09 GINC-KIMIK2033 CBGUSER 000253301 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27147.inp" -scrdir="/scratch/" chk=000253301.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253301 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 18 18 18 19 19 19 16 17 16 17 8 10 16 9 11 17 8 12 18 9 13 19 20 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.4085 1.4086 1.1989 1.1989 1.4 1.4043 1.4823 1.4 1.4043 1.4823 1.4035 1.4046 1.4932 1.4035 1.4045 1.4933 1.0927 1.0927 1.396 1.0924 1.396 1.0925 1.398 1.0898 1.398 1.0898 1.0899 1.0899 1.0988 1.0982 1.1011 1.0984 1.0992 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 8 8 10 9 9 11 8 8 12 9 9 13 4 4 6 5 5 7 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 1 1 2 1 1 3 6 6 6 28 28 29 7 7 7 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 10 16 16 11 17 17 12 18 18 13 19 19 6 20 20 7 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 2 4 4 3 5 5 28 29 30 29 30 30 31 32 33 32 33 33 124.8442 120.6938 121.5262 117.777 120.6918 121.5309 117.7739 119.4005 120.0947 120.4998 119.3991 120.0883 120.5095 119.8172 119.5431 120.6398 119.8188 119.5449 120.6363 119.3131 119.9159 120.7706 119.3139 119.9132 120.7724 120.4657 119.8757 119.6584 120.4665 119.8777 119.6557 120.3097 119.8099 119.8803 120.3095 119.8116 119.8788 120.7719 109.3371 129.7327 120.7651 109.3428 129.7337 112.319 112.5258 110.697 106.8624 107.0197 107.0957 112.4881 112.2448 110.8156 106.7424 107.1311 107.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 17 17 16 16 10 10 16 16 8 8 16 16 8 8 10 10 11 11 17 17 9 9 17 17 9 9 11 11 12 12 18 18 8 8 18 18 8 8 8 12 12 12 13 13 19 19 9 9 19 19 9 9 9 13 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 17 17 8 8 8 8 10 10 10 10 16 16 16 16 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 12 12 12 12 18 18 18 18 18 18 9 9 9 9 13 13 13 13 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 4 3 5 6 20 6 20 14 22 14 22 1 2 1 2 7 21 7 21 15 23 15 23 1 3 1 3 4 20 4 20 14 24 14 24 28 29 30 28 29 30 5 21 5 21 15 25 15 25 31 32 33 31 32 33 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 27 -27.9407 156.2056 -28.071 156.0774 -0.0691 179.901 -179.4147 0.5554 0.0853 -179.6897 179.4549 -0.3202 -13.293 171.3404 167.343 -8.0236 0.0014 -179.9743 -179.3153 0.709 0.1455 -179.6166 179.4873 -0.2748 -13.1231 171.5131 167.541 -7.8228 0.0366 -179.9332 179.2175 -0.7522 -0.0215 179.8413 -179.199 0.6637 33.0514 153.6967 -86.5083 -147.7768 -27.1314 92.6635 -0.159 179.8165 -179.5237 0.4517 0.1712 -179.909 179.5332 -0.547 -153.8019 -33.3934 86.301 26.8405 147.2491 -93.0565 -0.0696 -179.952 179.7035 -0.1789 -0.1338 -179.9936 179.6262 -0.2336 0.0384 179.9207 -179.8246 0.0577 -0.0241 179.8356 -179.9441 -0.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8826 LenP2D= 28378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.86D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00855 0.01001 0.01021 0.01553 0.01557 0.01570 0.01740 0.01745 0.01950 0.02039 0.02048 0.02055 0.02064 0.02069 0.02073 0.02075 0.02083 0.02093 0.02110 0.02113 0.02129 0.02136 0.02225 0.05839 0.06031 0.07160 0.07167 0.07275 0.07283 0.15485 0.15977 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16168 0.21972 0.22001 0.22859 0.23443 0.23469 0.23492 0.23824 0.24601 0.24971 0.24990 0.24999 0.25012 0.25043 0.25532 0.28097 0.33095 0.33108 0.33552 0.33604 0.33725 0.33795 0.33831 0.33870 0.34313 0.34499 0.34528 0.34531 0.34566 0.34779 0.34823 0.34835 0.34864 0.36994 0.41414 0.41453 0.41577 0.41648 0.42864 0.44263 0.44895 0.45168 0.45200 0.45434 0.45789 0.45911 0.46000 0.47638 0.85545 1.05391 RFO step: Lambda=-2.73132278D-07. 1 2 3 0.00153005 0.00000220 0.00000000 0.00000186 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.72558 2.72546 2.34906 2.34909 2.68040 2.68384 2.80956 2.68037 2.68386 2.80955 2.67484 2.68308 2.86967 2.67487 2.68308 2.86991 2.06831 2.06834 2.66011 2.06883 2.66001 2.06883 2.67400 2.07291 2.67401 2.07292 2.06960 2.06959 2.08630 2.08617 2.09233 2.08602 2.08618 2.09251 2.11843 2.09684 2.13271 2.05363 2.09683 2.13309 2.05322 2.06477 2.10880 2.10947 2.06478 2.10861 2.10970 2.10888 2.07593 2.09837 2.10886 2.07607 2.09823 2.08397 2.07646 2.12276 2.08404 2.07639 2.12274 2.11477 2.08111 2.08730 2.11481 2.08105 2.08732 2.09710 2.09386 2.09222 2.09705 2.09392 2.09221 2.13146 1.94196 2.20820 2.13142 1.94187 2.20817 1.94710 1.94703 1.93581 1.88655 1.87093 1.87293 1.94666 1.94606 1.93695 1.88583 1.87300 1.87191 -0.53940 2.65859 -0.53643 2.66432 0.00490 -3.14087 -3.13338 0.00403 0.00026 -3.14048 3.13868 -0.00206 -0.11000 3.09103 3.03483 -0.04733 -0.00145 3.13387 -3.13319 0.00214 -0.00060 -3.13509 3.13158 -0.00292 -0.11348 3.09045 3.03773 -0.04152 -0.00925 3.13657 3.11438 -0.02298 0.00874 -3.13383 -3.11489 0.02573 0.56454 2.67647 -1.51985 -2.59548 -0.48355 1.60332 0.00345 -3.13180 -3.12272 0.02521 -0.00349 3.13453 3.12267 -0.02249 -2.67584 -0.56582 1.51988 0.48156 2.59159 -1.60590 -0.00080 3.13824 3.13991 -0.00423 0.00057 -3.13522 3.13487 -0.00092 -0.00379 3.14035 3.13878 -0.00027 0.00151 3.13731 -3.13649 -0.00070 0.00005 0.00004 0.00020 0.00021 -0.00001 -0.00001 0.00010 -0.00001 -0.00002 0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00006 0.00005 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 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 -0.00003 -0.00001 0.00015 0.00015 0.00001 0.00005 0.00002 0.00001 0.00005 0.00002 0.00002 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00013 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00002 -0.00009 0.00004 0.00004 -0.00008 -0.00006 -0.00007 0.00000 0.00008 0.00002 0.00003 -0.00007 -0.00006 0.00000 0.00009 0.00003 0.00002 0.00045 0.00099 0.00062 0.00052 0.00016 0.00013 0.00021 0.00017 -0.00008 0.00000 -0.00013 -0.00004 -0.00055 0.00001 -0.00051 0.00005 0.00007 0.00008 0.00017 0.00018 -0.00004 0.00007 -0.00014 -0.00003 -0.00028 -0.00038 -0.00017 -0.00028 -0.00016 -0.00013 -0.00014 -0.00011 0.00009 0.00009 0.00007 0.00007 0.00032 0.00033 0.00033 0.00034 0.00036 0.00035 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00045 -0.00042 -0.00044 -0.00041 -0.00038 -0.00040 0.00001 -0.00003 -0.00008 -0.00012 -0.00002 0.00000 -0.00013 -0.00011 -0.00002 0.00003 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 0.00039 0.00030 -0.00011 -0.00009 0.00004 -0.00004 0.00020 0.00005 -0.00005 0.00022 0.00000 0.00001 -0.00004 -0.00001 0.00002 -0.00005 -0.00003 -0.00003 0.00005 0.00000 0.00007 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00006 0.00002 0.00006 0.00001 0.00002 -0.00002 -0.00005 0.00012 -0.00007 -0.00005 0.00010 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00007 -0.00007 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00007 -0.00011 0.00003 0.00006 -0.00010 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00006 -0.00007 0.00001 0.00002 0.00003 0.00009 -0.00004 -0.00001 -0.00009 0.00004 0.00003 0.00006 -0.00006 -0.00009 0.00000 -0.00010 0.00005 0.00086 0.00090 -0.00024 -0.00016 -0.00011 -0.00004 0.00017 0.00005 0.00005 -0.00007 -0.00048 -0.00032 -0.00036 -0.00020 -0.00013 -0.00016 -0.00005 -0.00009 0.00009 -0.00002 0.00002 -0.00009 -0.00035 -0.00031 -0.00027 -0.00024 0.00019 0.00011 0.00013 0.00005 -0.00008 -0.00005 -0.00002 0.00001 -0.00310 -0.00311 -0.00316 -0.00316 -0.00318 -0.00322 0.00008 0.00011 0.00000 0.00003 0.00001 -0.00004 0.00009 0.00004 0.00385 0.00384 0.00390 0.00377 0.00376 0.00382 -0.00006 0.00000 0.00007 0.00013 0.00000 0.00001 0.00011 0.00012 0.00002 -0.00005 -0.00001 -0.00008 -0.00005 -0.00006 0.00001 0.00000 0.00037 0.00029 0.00005 0.00006 0.00005 0.00001 0.00023 0.00006 0.00000 0.00025 0.00003 0.00006 0.00001 0.00002 0.00007 0.00000 0.00000 0.00000 0.00008 0.00001 0.00009 0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 0.00004 0.00008 0.00004 0.00008 0.00004 0.00005 -0.00014 -0.00004 0.00012 -0.00008 -0.00004 0.00010 -0.00007 -0.00002 0.00006 -0.00004 -0.00002 0.00007 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00007 0.00010 -0.00003 -0.00007 -0.00003 -0.00004 0.00009 0.00004 0.00001 -0.00006 -0.00002 -0.00002 0.00007 0.00003 -0.00006 0.00001 0.00035 0.00105 0.00148 0.00142 -0.00008 -0.00003 0.00009 0.00014 0.00009 0.00005 -0.00007 -0.00011 -0.00104 -0.00031 -0.00088 -0.00015 -0.00006 -0.00008 0.00012 0.00010 0.00005 0.00005 -0.00012 -0.00012 -0.00062 -0.00070 -0.00045 -0.00052 0.00002 -0.00002 -0.00002 -0.00006 0.00001 0.00004 0.00005 0.00008 -0.00278 -0.00278 -0.00283 -0.00282 -0.00282 -0.00287 0.00003 0.00006 0.00000 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00341 0.00341 0.00346 0.00337 0.00337 0.00342 -0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00004 0.00004 0.00001 2.72595 2.72575 2.34910 2.34915 2.68045 2.68385 2.80979 2.68043 2.68385 2.80980 2.67487 2.68314 2.86968 2.67489 2.68315 2.86991 2.06830 2.06834 2.66019 2.06884 2.66011 2.06883 2.67402 2.07295 2.67401 2.07297 2.06961 2.06961 2.08633 2.08625 2.09237 2.08610 2.08622 2.09256 2.11829 2.09680 2.13282 2.05355 2.09679 2.13320 2.05316 2.06475 2.10886 2.10943 2.06476 2.10867 2.10965 2.10892 2.07592 2.09835 2.10890 2.07605 2.09822 2.08400 2.07652 2.12267 2.08407 2.07644 2.12265 2.11479 2.08108 2.08732 2.11482 2.08103 2.08733 2.09708 2.09385 2.09225 2.09703 2.09391 2.09223 2.13149 1.94196 2.20814 2.13152 1.94184 2.20811 1.94706 1.94699 1.93590 1.88659 1.87094 1.87286 1.94663 1.94604 1.93701 1.88586 1.87293 1.87193 -0.53904 2.65964 -0.53494 2.66573 0.00482 -3.14091 -3.13329 0.00417 0.00034 -3.14043 3.13861 -0.00216 -0.11104 3.09072 3.03395 -0.04748 -0.00152 3.13379 -3.13307 0.00223 -0.00055 -3.13505 3.13146 -0.00304 -0.11411 3.08975 3.03728 -0.04204 -0.00923 3.13655 3.11436 -0.02305 0.00875 -3.13379 -3.11483 0.02581 0.56176 2.67369 -1.52268 -2.59829 -0.48637 1.60045 0.00349 -3.13174 -3.12273 0.02523 -0.00349 3.13448 3.12271 -0.02250 -2.67244 -0.56241 1.52334 0.48493 2.59496 -1.60248 -0.00085 3.13822 3.13990 -0.00421 0.00055 -3.13521 3.13486 -0.00091 -0.00379 3.14032 3.13875 -0.00032 0.00151 3.13727 -3.13646 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000030 0.006038 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.551636e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 15 18 18 18 19 19 19 16 17 16 17 8 10 16 9 11 17 8 12 18 9 13 19 20 21 14 22 15 23 14 24 15 25 26 27 28 29 30 31 32 33 1.4423 1.4422 1.2431 1.2431 1.4184 1.4202 1.4868 1.4184 1.4202 1.4867 1.4155 1.4198 1.5186 1.4155 1.4198 1.5187 1.0945 1.0945 1.4077 1.0948 1.4076 1.0948 1.415 1.0969 1.415 1.0969 1.0952 1.0952 1.104 1.104 1.1072 1.1039 1.104 1.1073 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 16 8 8 10 9 9 11 8 8 12 9 9 13 4 4 6 5 5 7 4 4 14 5 5 15 6 6 14 7 7 15 10 10 12 11 11 13 1 1 2 1 1 3 6 6 6 28 28 29 7 7 7 31 31 32 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 10 16 16 11 17 17 12 18 18 13 19 19 6 20 20 7 21 21 14 22 22 15 23 23 14 24 24 15 25 25 12 26 26 13 27 27 2 4 4 3 5 5 28 29 30 29 30 30 31 32 33 32 33 33 121.3773 120.1403 122.195 117.6644 120.1394 122.2173 117.641 118.3027 120.8255 120.8636 118.3032 120.8142 120.8766 120.8298 118.9418 120.2279 120.8289 118.9503 120.2198 119.4025 118.9724 121.6251 119.4066 118.9683 121.6238 121.1676 119.2388 119.5936 121.1698 119.2355 119.5944 120.1549 119.9693 119.8756 120.1518 119.9727 119.8746 122.1235 111.2662 126.5208 122.1216 111.2609 126.519 111.5605 111.5569 110.914 108.0914 107.1965 107.3108 111.5352 111.5013 110.9788 108.0501 107.3148 107.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 17 17 16 16 10 10 16 16 8 8 16 16 8 8 10 10 11 11 17 17 9 9 17 17 9 9 11 11 12 12 18 18 8 8 18 18 8 8 8 12 12 12 13 13 19 19 9 9 19 19 9 9 9 13 13 13 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 16 16 17 17 8 8 8 8 10 10 10 10 16 16 16 16 9 9 9 9 11 11 11 11 17 17 17 17 8 8 8 8 12 12 12 12 18 18 18 18 18 18 9 9 9 9 13 13 13 13 19 19 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 4 3 5 6 20 6 20 14 22 14 22 1 2 1 2 7 21 7 21 15 23 15 23 1 3 1 3 4 20 4 20 14 24 14 24 28 29 30 28 29 30 5 21 5 21 15 25 15 25 31 32 33 31 32 33 12 26 12 26 13 27 13 27 10 26 10 26 11 27 11 -30.9053 152.326 -30.735 152.654 0.2806 -179.9589 -179.5295 0.231 0.0147 -179.9363 179.8333 -0.1178 -6.3025 177.1029 173.883 -2.7117 -0.0833 179.5576 -179.5186 0.1224 -0.0346 -179.6277 179.4261 -0.167 -6.5022 177.0695 174.0492 -2.3792 -0.5302 179.7123 178.4406 -1.3169 0.5005 -179.5553 -178.4699 1.4742 32.3458 153.3504 -87.0809 -148.7098 -27.7052 91.8635 0.1977 -179.4387 -178.9189 1.4447 -0.2002 179.5951 178.9159 -1.2889 -153.3146 -32.4193 87.0826 27.5916 148.4869 -92.0112 -0.0459 179.8081 179.9038 -0.2421 0.0328 -179.6347 179.6148 -0.0527 -0.2173 179.9285 179.8388 -0.0154 0.0867 179.7545 -179.7078 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269138 0.000000 2.269121 2.907770 0.000000 2.358719 2.430268 4.158830 0.000000 2.358850 4.158019 2.430263 4.690043 0.000000 4.098321 4.846287 6.007150 2.425649 6.045912 0.000000 4.098462 6.006311 4.846362 6.045092 2.425681 6.851717 0.000000 2.699906 3.651537 4.632946 1.399996 4.722578 1.403488 5.779184 0.000000 2.699746 4.632817 3.651699 4.721330 1.399985 5.777751 1.403512 4.587771 0.000000 3.648077 2.924510 5.258454 1.404292 5.989642 2.814695 7.294059 2.437029 5.986112 0.000000 3.648538 5.256764 2.924277 5.990611 1.404320 7.297137 2.814706 5.988984 2.437021 7.293655 0.000000 4.945756 5.103569 6.808539 2.789142 7.095710 1.404563 7.970217 2.424464 6.844206 2.423474 8.394850 0.000000 4.945954 6.807366 5.103554 7.095469 2.789156 7.971400 1.404536 6.846226 2.424445 8.392672 2.423471 9.140638 0.000000 4.766494 4.315745 6.492356 2.416722 7.070464 2.432770 8.161313 2.802425 6.931152 1.396035 8.391664 1.398002 9.324326 0.000000 4.766858 6.490729 4.315579 7.071063 2.416734 8.164073 2.432778 6.933984 2.802413 8.390858 1.396010 9.325987 1.398028 9.423644 0.000000 1.408488 1.198875 2.878423 1.482262 3.682506 3.796009 5.386619 2.515401 3.991255 2.471690 4.920039 4.270836 6.291113 3.756955 6.097042 0.000000 1.408559 2.878079 1.198870 3.682860 1.482251 5.387255 3.796056 3.991812 2.515439 4.920310 2.471664 6.291669 4.270836 6.097450 3.756922 2.496981 0.000000 5.010279 6.151867 6.853685 3.794203 6.587675 1.493238 7.084409 2.510234 6.213662 4.307858 7.729952 2.516249 8.151082 3.801562 8.436352 5.025372 6.166327 0.000000 5.008553 6.857708 6.152727 6.582267 3.794234 7.070743 1.493278 6.204597 2.510209 7.723615 4.307958 8.138989 2.516384 8.427154 3.801718 6.165924 5.025476 7.174872 0.000000 2.335094 3.924942 4.186080 2.159308 3.957820 2.174157 4.963968 1.092710 3.834905 3.421999 5.151068 3.421118 5.951180 3.895042 6.028712 2.731836 3.435244 2.731913 5.480460 0.000000 2.334284 4.187564 3.925374 3.954835 2.159333 4.958415 2.174157 3.831573 1.092727 5.146754 3.422031 5.945880 3.421091 6.023665 3.895048 3.434740 2.731966 5.487199 2.731751 3.233653 0.000000 4.018482 2.639353 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1.420237 7.617576 2.856931 6.264905 2.460051 7.404962 0.000000 5.035265 5.120175 6.844820 2.815772 7.336836 1.419825 8.416892 2.434168 7.201022 2.446430 8.660331 0.000000 5.035824 6.846184 5.119695 7.339126 2.815750 8.418336 1.419825 7.201969 2.434187 8.662490 2.446351 9.579852 0.000000 4.857122 4.303819 6.485836 2.441631 7.265073 2.469366 8.572460 2.823518 7.271709 1.407668 8.571742 1.415022 9.690461 0.000000 4.857359 6.486598 4.303089 7.265595 2.441648 8.571596 2.469394 7.270965 2.823566 8.572534 1.407619 9.689561 1.415024 9.693121 0.000000 1.442317 1.243068 2.922757 1.486756 3.732662 3.839074 5.510813 2.543520 4.105563 2.487613 4.956887 4.301920 6.384579 3.783716 6.159738 0.000000 1.442249 2.923482 1.243087 3.731505 1.486748 5.508242 3.839240 4.103359 2.543775 4.956593 2.487308 6.383366 4.301844 6.159276 3.783474 2.515262 0.000000 5.116189 6.244923 6.999319 3.858612 6.910471 1.518562 7.549282 2.551951 6.567117 4.375303 8.152286 2.556182 8.690309 3.861650 8.958744 5.094988 6.331873 0.000000 5.115358 7.015758 6.245741 6.911987 3.858712 7.533921 1.518691 6.554526 2.551937 8.157711 4.375493 8.677667 2.556460 8.956584 3.861973 6.338678 5.095415 7.649909 0.000000 2.388138 3.998560 4.349128 2.170790 4.204409 2.182053 5.242374 1.094500 4.053913 3.443917 5.484476 3.433541 6.300809 3.917844 6.405725 2.756620 3.576914 2.768044 5.719966 0.000000 2.389476 4.351062 3.999122 4.209312 2.170886 5.247179 2.181998 4.057774 1.094519 5.488192 3.443976 6.302314 3.433510 6.407771 3.917894 3.579304 2.757209 5.743775 2.767794 3.335517 0.000000 4.074822 2.568572 5.267300 2.172985 6.383074 3.951506 8.002340 3.444092 6.636868 1.094778 7.585138 3.449198 8.973706 2.190030 8.795734 2.665106 5.139174 5.469795 8.618917 4.334413 5.932081 0.000000 4.074432 5.266762 2.567475 6.380908 2.172948 7.998561 3.951451 6.633909 3.444042 7.583773 1.094775 8.971716 3.449116 8.794430 2.189970 5.138277 2.664544 8.607507 5.470028 5.929603 4.334442 7.677731 0.000000 6.103935 6.195945 7.911208 3.912694 8.368040 2.177303 9.340093 3.428524 8.174086 3.436487 9.690387 1.096935 10.529676 2.176839 10.687926 5.398726 7.450376 2.756635 9.505103 4.342962 7.252578 4.354389 10.015732 0.000000 6.104767 7.910761 6.195324 8.371171 3.912674 9.344676 2.177272 8.177428 3.428529 9.692744 3.436425 10.531656 1.096941 10.689625 2.176855 7.451137 5.398631 9.524590 2.756894 7.254029 4.342879 10.016799 4.354323 11.452613 0.000000 5.839745 4.975416 7.353441 3.436840 8.253001 3.456910 9.583629 3.918661 8.280597 2.172829 9.546396 2.178439 10.703591 1.095185 10.689937 4.659108 7.105466 4.733525 9.948982 5.013018 7.410969 2.528866 9.730001 2.502272 11.705006 0.000000 5.840116 7.351830 4.974393 8.253403 3.436863 9.584575 3.456917 8.281351 3.918697 9.546576 2.172818 10.704157 2.178428 10.690211 1.095182 7.105022 4.658768 9.951671 4.733875 7.411616 5.013046 9.729898 2.528846 11.705484 2.502273 11.679166 0.000000 4.887107 6.365028 6.843502 4.123849 6.390458 2.181073 6.742347 2.728233 5.892139 4.898979 7.609853 3.422701 7.898758 4.614006 8.282694 5.152471 6.037498 1.104021 6.737300 2.545176 5.087465 5.971023 8.169134 3.738802 8.669797 5.558205 9.278999 0.000000 6.071029 7.047204 8.033948 4.619552 7.899305 2.180975 8.388472 3.432539 7.460323 4.893349 9.171449 2.712896 9.587297 4.111264 9.938595 5.947473 7.343617 1.103952 8.343984 3.773583 6.573747 5.972749 9.661460 2.495866 10.383040 4.806622 10.948570 1.787322 0.000000 5.489709 6.648149 7.097505 4.337384 7.198130 2.175393 7.999448 3.063342 7.010573 4.868555 8.337203 3.101307 9.027460 4.364435 9.180114 5.509349 6.564969 1.107213 8.220659 3.171612 6.306784 5.940217 8.696840 3.219619 9.871164 5.199271 10.114161 1.779769 1.781022 0.000000 6.089842 7.881714 7.038099 7.943249 4.618284 8.622572 2.180759 7.640189 3.432184 9.163402 4.891693 9.745031 2.712440 9.990267 4.109947 7.297610 5.945027 8.732417 1.103874 6.818237 3.772752 9.570663 5.970257 10.568978 2.495650 10.963231 4.804881 7.804539 9.399979 9.309489 0.000000 4.914013 6.632757 6.353091 6.452790 4.121681 7.078560 2.180402 6.155283 2.727417 7.597674 4.896322 8.121597 3.421551 8.354926 4.611809 5.971394 5.148877 7.283152 1.103960 5.451439 2.543969 8.042531 5.967335 8.930029 3.737922 9.299947 5.555550 6.415883 7.895869 7.976111 1.786742 0.000000 5.440258 7.522997 6.672336 7.094625 4.340954 7.367800 2.176398 6.519351 3.064251 8.375530 4.873318 8.596998 3.103536 9.046273 4.368783 6.701212 5.516688 7.266255 1.107310 5.612604 3.172750 8.956786 5.947060 9.350100 3.221363 10.068800 5.204634 6.274518 7.929685 7.783705 1.781083 1.780442 0.000000 0.6614169 0.1824277 0.1559314 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= 210 211 211 211 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8712 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.304135233036 -842.421032469883 -0.116897236847 -842.469192845501 -0.048160375617 -842.089031381084 0.380161464417 -842.675503695441 -0.586472314357 -842.698589439723 -0.023085744282 -842.701600695516 -0.003011255793 -842.701727432357 -0.000126736841 -842.701749374351 -0.000021941994 -842.701712043953 0.000037330398 -842.701712051101 -0.000000007149 -842.701712388509 -0.000000337408 -842.701712444383 -0.000000055873 -842.701712484281 -0.000000039898 -842.701712485742 -0.000000001461 -842.701712485935 -0.000000000193 -842.701712485926 0.000000000009 -842.701712486 17 8.395976559303e+02 -4.560047734466e+03 1.580292536980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83396435e-02 2.31403308e+00 5.37664545e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000009608 0.027018558 -0.000361608 -0.007121544 -0.065909353 -0.030643991 0.007260912 -0.064896914 0.032740268 0.004769977 -0.011972820 -0.002460514 -0.005042887 -0.011328372 0.003641586 0.002482930 0.004685075 0.002055241 -0.001608534 0.003084515 -0.004667652 0.003096565 0.004732571 0.003136941 -0.003047847 0.004479455 -0.003444187 -0.003383323 -0.007784999 -0.005250992 0.003417659 -0.007682006 0.005426763 -0.004395654 0.002924086 0.000096966 0.004442191 0.002861272 -0.000267807 -0.008927786 -0.005407932 -0.005825400 0.008663941 -0.004681373 0.006722663 -0.002191485 0.050923810 0.020687983 0.002125730 0.050146298 -0.022468874 0.000557276 0.010799082 0.006965896 -0.000473029 0.010245628 -0.007833767 0.000271636 0.000537213 -0.000001463 -0.000100469 0.000174093 -0.000549352 0.001370077 -0.001713842 -0.000573038 -0.001302369 -0.001804740 0.000455861 -0.003046133 0.003332402 0.000591822 0.003222542 0.002985583 -0.001202455 -0.003151060 -0.000938679 -0.001846507 0.003212463 -0.000982018 0.001708410 0.003908622 0.000316761 0.000178088 -0.003636755 0.001653786 -0.001362905 -0.000677051 0.000141470 0.004337314 0.004057243 0.000759470 -0.000044020 -0.003225016 -0.000848712 -0.001710819 -0.001519215 0.004150633 0.001769550 0.065909353 0.013852982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -842.714832526388 -842.714872440512 -0.000039914124 -842.714870560268 0.000001880244 -842.714872774930 -0.000002214661 -842.714872789361 -0.000000014431 -842.714872797884 -0.000000008523 -842.714872798184 -0.000000000301 -842.714872798186 -0.000000000002 -842.714872798194 -0.000000000008 -842.714872798 9 8.385427952516e+02 -4.512930775172e+03 1.557427449944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814986 -18.771591 -18.771566 -10.041445 -10.041438 -9.934677 -9.934668 -9.931674 -9.931664 -9.922013 -9.921998 -9.920500 -9.920478 -9.920414 -9.920399 -9.920010 -9.919990 -9.903165 -9.903158 -1.025317 -0.975863 -0.931925 -0.797532 -0.795704 -0.724492 -0.718243 -0.705155 -0.696842 -0.633145 -0.633078 -0.631653 -0.584570 -0.563116 -0.545627 -0.526117 -0.488460 -0.478720 -0.455347 -0.445781 -0.427332 -0.426339 -0.424415 -0.408433 -0.397698 -0.390683 -0.386644 -0.386427 -0.380645 -0.377177 -0.376708 -0.374722 -0.353112 -0.350214 -0.337528 -0.326198 -0.323262 -0.322500 -0.319095 -0.311585 -0.310044 -0.274645 -0.249491 -0.243325 -0.240324 -0.232221 -0.232201 -0.229859 -0.106052 -0.088615 -0.049755 -0.049173 -0.011953 0.001130 0.059772 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0.50632 0.25202 0.50988 0.26343 0.50946 0.25857 0.50662 0.25505 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.352108 -0.181349 -0.181577 0.256208 0.256336 0.455466 0.455210 -0.479093 -0.479072 -0.351560 -0.351390 -0.381429 -0.381652 -0.211205 -0.211110 0.168068 0.168504 -0.808959 -0.809737 0.269581 0.269483 0.272664 0.272659 0.236942 0.236904 0.234401 0.234422 0.229204 0.225534 0.241660 0.226690 0.231975 0.238332 0.00000 -1.22674271e-02 2.28904909e+00 3.51821833e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0312 5.8182 0.0089 5.8183 -78.2752 -114.1777 -112.1869 0.1731 -0.3158 0.2753 23.2714 -12.6311 -10.6403 0.1731 -0.3158 0.2753 0.5370 5.4374 -0.2642 0.3041 13.1245 -0.4299 -0.5939 -10.0103 -0.5955 -24.6516 -6082.5009 -1785.7330 -513.9191 -6.2676 140.2017 -3.6540 11.9991 -3.7519 9.9187 -1350.7623 -1306.1728 -380.3387 -1.6562 -31.1253 -1.5582 0 -842.7148728 5.224E-9 4.437E-5 17.301739,-9.3909286,-7.9108104,0.1286981,-0.2347582,0.204676 C01 [X(C16H14O3)] -0.0122674 2.2890491 0.0035182 @ 0.000019164 0.000055190 -0.000035607 0.000005338 -0.000183120 -0.000083030 0.000003634 -0.000213519 0.000046175 -0.000064817 0.000089130 -0.000026597 0.000078800 0.000075622 -0.000001969 0.000019769 0.000010230 0.000002171 -0.000020717 0.000005721 -0.000012294 -0.000032260 -0.000023137 -0.000008089 0.000045008 -0.000044359 -0.000035739 0.000039184 0.000008716 -0.000017045 -0.000042825 0.000000742 0.000004941 0.000009868 -0.000055190 0.000001337 -0.000016621 -0.000031602 0.000049522 -0.000023437 0.000022616 0.000020624 0.000022539 0.000027322 -0.000023378 0.000008141 0.000072858 0.000145071 -0.000052323 0.000131779 -0.000043484 0.000005593 0.000016701 0.000024934 -0.000006586 0.000013456 -0.000016467 0.000000760 0.000011762 -0.000013563 0.000000614 0.000007570 0.000009335 -0.000010152 0.000003496 0.000007703 0.000008389 0.000002471 -0.000007125 -0.000006252 0.000013490 0.000003964 0.000009599 0.000007866 -0.000010074 0.000004807 0.000006544 -0.000004506 -0.000005094 0.000003534 0.000004143 0.000016667 -0.000024298 0.000012072 -0.000009687 0.000002232 -0.000015326 -0.000021207 -0.000001493 -0.000002503 0.000012313 -0.000012637 -0.000008056 -0.000023074 -0.000005133 0.000024434 0.000024865 0.000005440 0.000008427 240.16939999999988 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000253301 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13589.inp" -scrdir="/scratch/" chk=000253301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253301 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000045 0.130765 0.030168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330799e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.2456746912 218 512 218 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352069 0.000000 2.352003 2.984549 0.000000 2.417902 2.440361 4.186486 0.000000 2.417765 4.189386 2.440352 4.831399 0.000000 4.187038 4.901223 6.098296 2.464402 6.310524 0.000000 4.187545 6.102528 4.901230 6.313562 2.464393 7.271397 0.000000 2.772870 3.705085 4.735254 1.418407 4.950192 1.415464 6.110122 0.000000 2.773415 4.738567 3.705265 4.952891 1.418394 6.110447 1.415481 4.859247 0.000000 3.725063 2.897997 5.238130 1.420227 6.131619 2.856976 7.620874 2.460064 6.267606 0.000000 3.724909 5.239574 2.897371 6.130807 1.420237 7.617576 2.856932 6.264906 2.460052 7.404963 0.000000 5.035266 5.120175 6.844820 2.815773 7.336836 1.419826 8.416892 2.434168 7.201022 2.446430 8.660332 0.000000 5.035825 6.846185 5.119695 7.339126 2.815751 8.418336 1.419825 7.201970 2.434188 8.662491 2.446352 9.579852 0.000000 4.857122 4.303818 6.485835 2.441631 7.265072 2.469366 8.572459 2.823518 7.271708 1.407667 8.571742 1.415022 9.690461 0.000000 4.857359 6.486597 4.303088 7.265594 2.441648 8.571596 2.469394 7.270965 2.823567 8.572534 1.407618 9.689561 1.415025 9.693121 0.000000 1.442317 1.243067 2.922757 1.486755 3.732662 3.839075 5.510813 2.543520 4.105562 2.487613 4.956887 4.301921 6.384580 3.783716 6.159738 0.000000 1.442249 2.923482 1.243086 3.731505 1.486748 5.508242 3.839240 4.103359 2.543775 4.956593 2.487308 6.383366 4.301845 6.159276 3.783473 2.515263 0.000000 5.116188 6.244923 6.999319 3.858612 6.910471 1.518561 7.549282 2.551951 6.567117 4.375302 8.152287 2.556182 8.690309 3.861649 8.958744 5.094988 6.331873 0.000000 5.115357 7.015757 6.245741 6.911987 3.858712 7.533920 1.518691 6.554526 2.551936 8.157711 4.375493 8.677667 2.556460 8.956583 3.861974 6.338677 5.095414 7.649909 0.000000 2.388138 3.998560 4.349128 2.170790 4.204409 2.182053 5.242374 1.094500 4.053914 3.443916 5.484477 3.433541 6.300810 3.917843 6.405726 2.756620 3.576915 2.768043 5.719966 0.000000 2.389476 4.351062 3.999121 4.209312 2.170886 5.247179 2.181997 4.057775 1.094518 5.488192 3.443977 6.302314 3.433510 6.407771 3.917894 3.579304 2.757209 5.743776 2.767794 3.335517 0.000000 4.074821 2.568572 5.267300 2.172985 6.383074 3.951506 8.002340 3.444092 6.636867 1.094778 7.585138 3.449198 8.973706 2.190030 8.795733 2.665106 5.139174 5.469795 8.618917 4.334412 5.932081 0.000000 4.074432 5.266762 2.567475 6.380907 2.172948 7.998561 3.951451 6.633909 3.444042 7.583774 1.094774 8.971716 3.449116 8.794429 2.189969 5.138277 2.664544 8.607507 5.470027 5.929603 4.334441 7.677731 0.000000 6.103934 6.195944 7.911207 3.912694 8.368039 2.177303 9.340092 3.428523 8.174086 3.436486 9.690387 1.096934 10.529676 2.176839 10.687925 5.398725 7.450376 2.756634 9.505102 4.342962 7.252578 4.354389 10.015732 0.000000 6.104767 7.910760 6.195324 8.371170 3.912674 9.344676 2.177272 8.177428 3.428529 9.692744 3.436425 10.531656 1.096941 10.689624 2.176856 7.451136 5.398631 9.524589 2.756894 7.254030 4.342879 10.016799 4.354323 11.452612 0.000000 5.839745 4.975415 7.353441 3.436840 8.253000 3.456910 9.583628 3.918660 8.280597 2.172828 9.546397 2.178439 10.703591 1.095185 10.689937 4.659108 7.105466 4.733525 9.948982 5.013017 7.410969 2.528866 9.730001 2.502272 11.705005 0.000000 5.840116 7.351830 4.974393 8.253403 3.436864 9.584575 3.456918 8.281351 3.918698 9.546577 2.172818 10.704158 2.178428 10.690211 1.095182 7.105022 4.658769 9.951672 4.733876 7.411617 5.013046 9.729898 2.528846 11.705484 2.502274 11.679167 0.000000 4.887107 6.365028 6.843501 4.123849 6.390458 2.181073 6.742346 2.728233 5.892139 4.898978 7.609853 3.422701 7.898758 4.614006 8.282693 5.152471 6.037498 1.104021 6.737299 2.545175 5.087465 5.971023 8.169133 3.738802 8.669796 5.558205 9.278999 0.000000 6.071029 7.047203 8.033948 4.619552 7.899306 2.180975 8.388472 3.432539 7.460323 4.893348 9.171450 2.712896 9.587298 4.111264 9.938596 5.947473 7.343617 1.103952 8.343984 3.773583 6.573748 5.972748 9.661460 2.495866 10.383040 4.806621 10.948571 1.787323 0.000000 5.489709 6.648149 7.097505 4.337384 7.198130 2.175393 7.999448 3.063342 7.010573 4.868556 8.337204 3.101308 9.027460 4.364435 9.180114 5.509349 6.564969 1.107213 8.220659 3.171612 6.306784 5.940217 8.696840 3.219620 9.871164 5.199272 10.114162 1.779769 1.781023 0.000000 6.089842 7.881714 7.038098 7.943248 4.618284 8.622571 2.180759 7.640189 3.432184 9.163401 4.891694 9.745031 2.712439 9.990266 4.109947 7.297610 5.945026 8.732417 1.103874 6.818237 3.772751 9.570663 5.970256 10.568977 2.495649 10.963231 4.804881 7.804539 9.399979 9.309488 0.000000 4.914013 6.632757 6.353090 6.452791 4.121681 7.078561 2.180401 6.155284 2.727417 7.597675 4.896322 8.121598 3.421551 8.354926 4.611809 5.971394 5.148878 7.283153 1.103959 5.451440 2.543970 8.042531 5.967335 8.930029 3.737921 9.299947 5.555550 6.415883 7.895870 7.976111 1.786741 0.000000 5.440258 7.522997 6.672335 7.094625 4.340955 7.367799 2.176397 6.519351 3.064251 8.375530 4.873319 8.596998 3.103536 9.046273 4.368784 6.701212 5.516688 7.266255 1.107310 5.612605 3.172750 8.956786 5.947060 9.350099 3.221363 10.068800 5.204635 6.274517 7.929685 7.783705 1.781083 1.780442 0.000000 C16H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:18,19,14,15,12,13,10,11,8,9,6,7,4,5,16,17,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:33OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;s4;s5;s6;s7;s10s12;s11s13;s1s2s4;s1s3s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6614169 0.1824277 0.1559314 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 52444 LenC2= 8712 LenP2D= 27955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 8.38D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 211 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.323282424027 -842.417247163276 -0.093964739249 -842.436651568676 -0.019404405400 -842.060245621674 0.376405947002 -842.697335193455 -0.637089571781 -842.709952888486 -0.012617695031 -842.714456645706 -0.004503757220 -842.714660351767 -0.000203706061 -842.714696255590 -0.000035903823 -842.714872627292 -0.000176371702 -842.714871543888 0.000001083404 -842.714873020546 -0.000001476657 -842.714873015626 0.000000004919 -842.714873087068 -0.000000071441 -842.714873090089 -0.000000003021 -842.714873090190 -0.000000000101 -842.714873090226 -0.000000000036 -842.714873090 17 8.385428002621e+02 -4.512930820391e+03 1.557427472347e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185749. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 5.06D+02 8.76D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.90D+02 2.86D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.81D-01 9.99D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.13D-04 1.32D-03. 73 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 5.30D-08 1.66D-05. 12 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 9.29D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.23D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 484 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.337 -0.194 189.935 13.801 0.337 113.603 437.720 -0.418 403.229 33.591 0.281 205.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.800S 2018-02-15T06:24:05.000+01:00 -18.81499 -18.77159 -18.77157 -10.04145 -10.04144 -9.93468 -9.93467 -9.93167 -9.93166 -9.92201 -9.92200 -9.92050 -9.92048 -9.92041 -9.92040 -9.92001 -9.91999 -9.90317 -9.90316 -1.02532 -0.97586 -0.93192 -0.79753 -0.79570 -0.72449 -0.71824 -0.70516 -0.69684 -0.63315 -0.63308 -0.63165 -0.58457 -0.56312 -0.54563 -0.52612 -0.48846 -0.47872 -0.45535 -0.44578 -0.42733 -0.42634 -0.42441 -0.40843 -0.39770 -0.39068 -0.38664 -0.38643 -0.38064 -0.37718 -0.37671 -0.37472 -0.35311 -0.35021 -0.33753 -0.32620 -0.32326 -0.32250 -0.31910 -0.31159 -0.31004 -0.27464 -0.24949 -0.24332 -0.24032 -0.23222 -0.23220 -0.22986 -0.10605 -0.08861 -0.04975 -0.04917 -0.01195 0.00113 0.05977 0.08661 0.09018 0.09048 0.09313 0.09589 0.10092 0.12734 0.12768 0.13109 0.13410 0.14252 0.14666 0.15077 0.15159 0.15379 0.15858 0.16568 0.17186 0.17797 0.19220 0.19603 0.21104 0.21997 0.22541 0.22776 0.23767 0.23824 0.24491 0.24713 0.24916 0.25693 0.27003 0.27438 0.27921 0.28726 0.29731 0.30466 0.30734 0.31502 0.33040 0.33431 0.33756 0.35121 0.35398 0.35520 0.35963 0.37080 0.37258 0.37913 0.38142 0.38588 0.38720 0.39521 0.40237 0.40666 0.41057 0.41775 0.42034 0.42326 0.42765 0.44218 0.45451 0.46255 0.46942 0.48154 0.49164 0.49536 0.50496 0.51022 0.53956 0.54736 0.54803 0.60596 0.61018 0.61438 0.61546 0.62495 0.63236 0.65531 0.68844 0.69695 0.69891 0.70422 0.72386 0.74011 0.74617 0.79808 0.80290 0.83661 0.85070 0.85318 0.87253 0.88323 0.89401 0.90709 0.93125 0.94001 0.95182 0.95969 0.96052 0.96932 0.97588 1.03083 1.04639 1.05642 1.06243 1.06927 1.07804 1.07974 1.11280 1.12914 1.14195 1.15749 1.22352 1.23922 1.24555 1.26373 1.27087 1.30724 1.33879 1.45321 1.47305 1.64651 1.67195 1.75152 22.26007 22.29554 22.47056 22.47118 22.53754 22.53995 22.58557 22.59326 22.61645 22.61900 22.65305 22.66404 22.68479 22.69208 22.76791 22.77385 41.50418 41.52275 41.55948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.352109 -0.181350 -0.181578 0.256235 0.256303 0.455457 0.455209 -0.479120 -0.479040 -0.351553 -0.351395 -0.381428 -0.381651 -0.211211 -0.211106 0.168079 0.168501 -0.808962 -0.809736 0.269584 0.269481 0.272661 0.272660 0.236942 0.236903 0.234403 0.234419 0.229206 0.225535 0.241662 0.226690 0.231976 0.238332 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.352109 -0.181350 -0.181578 0.256235 0.256303 0.455457 0.455209 -0.209536 -0.209558 -0.078892 -0.078735 -0.144486 -0.144748 0.023192 0.023313 0.168079 0.168501 -0.112560 -0.112737 0.00000 -8.13527348e-03 2.28881005e+00 3.50988371e-02 2.60336602e+02 -1.93606267e-01 1.89935220e+02 1.38007151e+01 3.36781471e-01 1.13602790e+02 -0.0009 -0.0008 -0.0005 5.5602 6.4871 10.4234 16.4510 21.4388 29.2677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2337 21.3938 29.2636 37.5833 45.4958 67.1083 83.7400 140.4354 152.6605 186.1358 201.6973 213.9769 214.5125 249.2256 333.1026 339.7854 355.7783 421.1783 422.8687 443.4218 484.3928 486.4834 500.9399 519.7490 525.1267 609.2436 660.4292 677.5378 679.1072 708.6855 709.6447 727.0732 771.4182 817.3553 823.2160 852.0352 880.4913 913.8467 916.4724 950.0166 952.6174 963.9109 983.1180 989.9978 991.4709 1000.1369 1000.8805 1001.5615 1009.8737 1052.1709 1052.7498 1101.5957 1102.1819 1159.9120 1181.4265 1181.6159 1194.2303 1252.3362 1279.5491 1303.2758 1304.3173 1387.8436 1387.9614 1399.1404 1401.4595 1423.8513 1424.5188 1470.8282 1471.4835 1474.6083 1475.0114 1480.9227 1482.0592 1593.3521 1593.9352 1613.2401 1614.4105 1629.4813 1685.7808 2978.4268 2979.2711 3060.8373 3061.1141 3089.2042 3089.6421 3124.8283 3125.4082 3148.0383 3148.1193 3159.0046 3159.1367 3168.4912 3168.6228 1.0562 3.8143 4.7243 4.3830 1.0145 8.2136 7.2427 4.7723 5.1128 5.5396 10.0468 3.1038 3.1242 4.4842 3.8693 3.9883 5.9724 3.2141 3.0678 4.7755 4.1522 3.8301 5.1274 5.2199 6.0525 8.4895 6.5136 4.0060 4.8997 2.4777 3.2332 3.5277 4.0990 1.6109 1.8509 5.4780 4.7338 1.3243 1.3208 1.4622 1.4379 4.5088 2.0593 5.9251 4.6848 1.4915 1.3626 1.4909 2.0543 1.5782 1.5772 1.5179 1.5388 1.7718 1.1265 1.1300 1.7766 4.0104 5.1665 1.2983 1.3000 7.4825 7.5572 1.2243 1.2238 2.7367 2.7606 1.6383 1.5935 1.0603 1.0598 1.4851 1.5773 5.9666 5.9137 6.5462 6.3201 11.6195 12.6739 1.0388 1.0387 1.0950 1.0952 1.0999 1.0999 1.0885 1.0883 1.0914 1.0914 1.0918 1.0919 1.0985 1.0985 0.0002 0.0010 0.0024 0.0036 0.0012 0.0218 0.0299 0.0555 0.0702 0.1131 0.2408 0.0837 0.0847 0.1641 0.2530 0.2713 0.4454 0.3359 0.3232 0.5532 0.5740 0.5341 0.7581 0.8308 0.9834 1.8566 1.6739 1.0835 1.3314 0.7332 0.9593 1.0988 1.4372 0.6341 0.7390 2.3431 2.1623 0.6516 0.6536 0.7775 0.7688 2.4682 1.1727 3.4215 2.7133 0.8790 0.8042 0.8811 1.2344 1.0294 1.0299 1.0852 1.1014 1.4044 0.9264 0.9296 1.4929 3.7058 4.9838 1.2993 1.3031 8.4914 8.5776 1.4121 1.4161 3.2689 3.3006 2.0882 2.0329 1.3585 1.3585 1.9190 2.0412 8.9248 8.8522 10.0378 9.7052 18.1776 21.2209 5.4294 5.4320 6.0445 6.0466 6.1843 6.1862 6.2620 6.2634 6.3723 6.3729 6.4195 6.4205 6.4976 6.4984 0.8310 0.4235 0.9044 0.4785 0.7843 0.5939 0.1054 1.0065 0.1302 0.1178 0.0442 3.4291 1.6029 0.4412 11.6473 0.4344 0.6536 1.5141 1.8693 0.2906 7.1679 2.4552 4.1551 0.6107 9.0818 18.7851 1.4833 27.0038 1.8466 11.7815 52.4306 65.2869 26.4340 51.2459 5.8397 0.7970 279.0522 1.9515 1.2536 60.8427 2.9259 1123.8338 1.7319 0.1246 64.6553 16.5447 1.0357 18.9165 3.6720 18.1930 13.2757 0.2479 0.7674 425.7737 0.4501 0.2361 3.8101 189.3368 11.4235 0.3497 0.4488 3.3949 3.8772 14.0259 14.4907 0.3675 1.1864 30.3113 13.8484 14.2577 12.5026 7.9848 7.0844 32.4553 42.5937 22.7185 7.8727 93.8339 332.0716 25.4104 27.5384 19.9591 19.0267 19.2019 14.3137 10.3702 10.1558 19.3476 7.0966 5.6648 3.3240 27.3993 1.1331 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.03 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.21 -0.25 0.43 0.35 0.24 -0.42 -0.57 0.07 -0.09 -0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 0.02 0.00 -0.07 0.01 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