Gaussian 09 GINC-KIMIK2065 CBGUSER 000206430 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.17110319999983 0 1 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32089.inp" -scrdir="/scratch/" chk=000206430.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206430 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 19 16 16 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 17 31 17 5 6 7 9 8 11 10 21 22 9 12 17 15 16 13 23 14 24 14 25 26 18 27 19 28 20 29 20 30 1.3336 1.3737 0.9977 1.2131 1.3499 1.4145 1.48 1.3637 1.4323 1.4101 1.5089 1.116 1.1216 1.4468 1.4088 1.4625 1.405 1.4023 1.3819 1.0851 1.3813 1.0927 1.4245 1.0906 1.0898 1.3953 1.0938 1.3972 1.09 1.399 1.0899 1.3979 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 6 4 4 4 8 4 4 4 10 10 21 6 6 9 5 5 8 7 7 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 3 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 7 7 7 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 19 19 19 20 20 20 31 6 7 7 9 8 11 11 10 21 22 21 22 22 9 12 12 8 17 17 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 3 9 9 20 29 29 20 30 30 18 19 19 111.6364 111.7513 120.675 127.4306 107.5658 105.5586 132.7122 121.7261 111.1781 108.2627 108.9872 111.8567 109.985 106.4149 105.1146 119.9895 134.8958 109.9898 125.5333 124.4766 119.6314 120.0724 120.2938 116.8634 120.9265 122.208 117.944 119.3438 122.7122 121.893 119.8694 118.2375 121.5831 120.0738 118.343 120.3637 119.8163 119.8188 120.3456 120.3745 119.2797 119.478 112.7919 127.7298 117.9355 120.7818 121.2826 117.9496 120.8001 121.2501 118.4712 118.4181 123.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 31 31 6 7 5 5 7 7 5 5 5 6 6 6 4 4 4 4 11 11 4 4 8 8 4 4 21 21 22 22 6 6 12 12 6 6 9 9 5 5 8 8 7 7 16 16 7 7 15 15 6 6 23 23 8 8 24 24 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 5 5 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 9 9 9 8 11 8 11 10 21 22 10 21 22 8 17 9 12 9 12 13 23 13 23 15 16 15 16 15 16 5 17 5 17 14 24 14 24 2 3 2 3 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 18 0.3014 -179.8849 1.434 177.3974 -1.4145 179.2356 -177.0419 3.6083 -100.8995 135.8514 20.495 74.3777 -48.8715 -164.2279 -0.866 178.9522 0.8101 -179.0855 -179.7515 0.3529 179.0214 -1.4942 -0.2423 179.2422 64.9053 -115.6592 -173.9294 5.5061 -55.9039 123.5316 0.005 -179.8156 179.8774 0.0567 -0.1945 179.7733 179.9478 -0.0844 2.1947 -178.0104 -178.0125 1.7825 179.2373 -1.1649 -0.1969 179.4009 -179.0363 0.7896 0.3953 -179.7787 -0.0105 179.8581 -179.4878 0.3808 -0.0534 -179.9565 179.98 0.0769 0.1621 -179.9331 -179.7085 0.1962 -0.0557 179.8171 -179.6536 0.2193 -0.3292 179.8227 179.8429 -0.0052 -179.8503 0.1184 0.2775 -179.7538 -179.9577 0.0736 -0.1104 179.9209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 53103 LenC2= 8924 LenP2D= 29311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.76D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00530 0.01161 0.01253 0.01479 0.01535 0.01712 0.01731 0.01946 0.02016 0.02039 0.02047 0.02062 0.02079 0.02092 0.02109 0.02111 0.02119 0.02121 0.02130 0.02142 0.02162 0.02207 0.03118 0.04410 0.04925 0.06063 0.06348 0.10235 0.13257 0.14991 0.15707 0.15991 0.16000 0.16000 0.16000 0.16024 0.16050 0.16205 0.19715 0.21974 0.22007 0.22380 0.22472 0.23175 0.23573 0.24471 0.24824 0.24955 0.24999 0.25043 0.25189 0.25924 0.30497 0.31603 0.32010 0.32288 0.34375 0.34487 0.34534 0.34754 0.34815 0.34846 0.34863 0.34960 0.35441 0.36106 0.36907 0.37831 0.39888 0.41457 0.41571 0.41845 0.41985 0.43573 0.44356 0.45244 0.45904 0.46431 0.47240 0.47445 0.48271 0.49524 0.51247 0.51932 0.55053 0.91422 RFO step: Lambda=-8.00414294D-08. 1 2 0.00124093 0.00000059 0.00000030 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.66261 2.64311 1.88147 2.38066 2.61944 2.64364 2.77807 2.58916 2.71031 2.67323 2.88552 2.08879 2.08547 2.73386 2.68232 2.77259 2.68104 2.67468 2.65813 2.06756 2.65764 2.06566 2.70315 2.07034 2.06978 2.66495 2.07085 2.67139 2.07250 2.65820 2.06686 2.65346 2.06674 1.88517 1.96101 2.07838 2.24328 1.84062 1.85117 2.29381 2.13819 1.97998 1.89882 1.83723 1.92544 1.93443 1.88372 1.83042 2.09274 2.36002 1.94148 2.14622 2.19548 2.09691 2.10428 2.08174 2.03552 2.13037 2.11721 2.05693 2.09461 2.13165 2.12314 2.08184 2.07820 2.11984 2.08848 2.07486 2.10714 2.08718 2.08885 2.11062 2.09270 2.07985 2.12869 1.98585 2.16864 2.06326 2.12541 2.09452 2.05939 2.12736 2.09642 2.06931 2.06967 2.14420 0.00542 -3.13799 0.00907 3.11886 -0.01152 3.13586 -3.11758 0.02980 -1.80801 2.32513 0.30988 1.29598 -0.85407 -2.86932 -0.00293 3.13548 0.00891 -3.13097 -3.13782 0.00548 3.12964 -0.02548 -0.00537 3.12270 0.92619 -2.23979 3.06155 -0.10443 -1.13627 1.98094 -0.00383 3.14105 3.13566 -0.00264 -0.00163 3.13982 -3.14089 0.00057 0.01601 -3.12744 -3.12923 0.01050 3.12100 -0.02416 0.00347 3.14150 -3.11559 0.02227 0.00184 3.13970 0.00169 3.13867 -3.12649 0.01049 -0.00193 -3.14053 3.13980 0.00120 0.00194 3.14056 -3.13505 0.00357 -0.00519 3.13959 3.13998 0.00157 -0.00516 3.14101 3.14014 0.00312 -3.13984 0.00172 -0.00138 3.14019 -3.13822 0.00340 -0.00112 3.14050 -0.00005 0.00003 0.00002 0.00003 -0.00008 0.00004 0.00002 0.00000 -0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00008 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00010 0.00001 0.00012 0.00003 -0.00003 0.00007 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00019 -0.00005 -0.00004 0.00008 0.00003 0.00004 -0.00008 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00012 -0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00007 -0.00006 -0.00003 0.00009 -0.00006 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00011 -0.00002 0.00014 0.00006 -0.00030 -0.00009 -0.00021 0.00000 0.00037 0.00043 0.00033 0.00028 0.00034 0.00023 0.00008 0.00000 0.00032 0.00023 0.00013 0.00004 -0.00028 -0.00018 -0.00004 0.00006 0.00107 0.00116 0.00101 0.00109 0.00113 0.00121 -0.00026 -0.00017 -0.00014 -0.00005 -0.00002 0.00002 -0.00015 -0.00011 0.00013 0.00000 0.00003 -0.00010 0.00010 0.00005 0.00001 -0.00003 -0.00013 -0.00018 -0.00004 -0.00010 0.00003 0.00007 -0.00007 -0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00005 -0.00007 0.00002 0.00001 0.00007 0.00006 0.00003 0.00000 0.00009 0.00006 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00024 0.00009 0.00004 -0.00002 -0.00026 0.00017 0.00002 -0.00002 -0.00008 -0.00006 -0.00010 0.00002 0.00001 0.00008 -0.00003 -0.00016 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00005 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-0.00139 -0.00153 -0.00107 -0.00112 -0.00125 0.00020 0.00011 0.00055 0.00046 0.00015 0.00006 -0.00056 -0.00048 -0.00005 0.00003 0.00132 0.00139 0.00135 0.00141 0.00161 0.00167 -0.00048 -0.00038 -0.00037 -0.00027 -0.00005 0.00008 -0.00017 -0.00005 0.00032 0.00027 0.00021 0.00016 0.00007 0.00004 0.00001 -0.00002 -0.00008 -0.00021 -0.00002 -0.00014 0.00003 0.00012 -0.00005 0.00004 0.00003 0.00003 -0.00010 -0.00009 -0.00002 -0.00002 -0.00011 -0.00011 0.00000 0.00003 0.00003 0.00006 0.00002 0.00000 0.00015 0.00012 -0.00002 0.00001 -0.00006 -0.00003 0.00001 -0.00002 0.00003 0.00001 2.66250 2.64330 1.88153 2.38076 2.61921 2.64379 2.77816 2.58916 2.71025 2.67315 2.88540 2.08878 2.08547 2.73391 2.68227 2.77239 2.68104 2.67469 2.65821 2.06753 2.65767 2.06565 2.70306 2.07033 2.06978 2.66489 2.07086 2.67130 2.07252 2.65821 2.06687 2.65349 2.06675 1.88491 1.96109 2.07832 2.24326 1.84060 1.85109 2.29378 2.13829 1.97982 1.89888 1.83708 1.92552 1.93443 1.88388 1.83041 2.09269 2.36008 1.94151 2.14618 2.19549 2.09685 2.10440 2.08168 2.03546 2.13048 2.11716 2.05691 2.09471 2.13157 2.12311 2.08183 2.07824 2.11989 2.08841 2.07488 2.10719 2.08726 2.08873 2.11065 2.09271 2.07982 2.12848 1.98598 2.16872 2.06326 2.12539 2.09453 2.05943 2.12733 2.09642 2.06937 2.06968 2.14414 0.00549 -3.13795 0.00925 3.11926 -0.01199 3.13584 -3.11830 0.02952 -1.80935 2.32374 0.30835 1.29491 -0.85519 -2.87057 -0.00273 3.13559 0.00946 -3.13052 -3.13767 0.00554 3.12908 -0.02596 -0.00541 3.12274 0.92751 -2.23840 3.06290 -0.10301 -1.13467 1.98261 -0.00431 3.14067 3.13529 -0.00291 -0.00168 3.13990 -3.14106 0.00052 0.01633 -3.12716 -3.12903 0.01067 3.12107 -0.02412 0.00348 3.14148 -3.11566 0.02207 0.00182 3.13955 0.00171 3.13878 -3.12654 0.01053 -0.00190 -3.14049 3.13970 0.00111 0.00192 3.14054 -3.13515 0.00346 -0.00519 3.13962 3.14000 0.00163 -0.00514 3.14101 3.14028 0.00325 -3.13986 0.00173 -0.00143 3.14016 -3.13821 0.00338 -0.00109 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.004098 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.505429e-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 1 2 2 3 4 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 17 31 17 5 6 7 9 8 11 10 21 22 9 12 17 15 16 13 23 14 24 14 25 26 18 27 19 28 20 29 20 30 1.409 1.3987 0.9956 1.2598 1.3861 1.399 1.4701 1.3701 1.4342 1.4146 1.527 1.1053 1.1036 1.4467 1.4194 1.4672 1.4187 1.4154 1.4066 1.0941 1.4064 1.0931 1.4304 1.0956 1.0953 1.4102 1.0958 1.4136 1.0967 1.4067 1.0937 1.4041 1.0937 -DE/DX = -0.0001|-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 = -0.0001|-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 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 17 5 5 6 4 4 4 8 4 4 4 10 10 21 6 6 9 5 5 8 7 7 15 6 6 13 8 8 14 11 11 14 12 12 13 10 10 18 10 10 19 2 2 3 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 7 7 7 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 19 19 19 20 20 20 31 6 7 7 9 8 11 11 10 21 22 21 22 22 9 12 12 8 17 17 15 16 16 13 23 23 14 24 24 14 25 25 13 26 26 18 27 27 19 28 28 3 9 9 20 29 29 20 30 30 18 19 19 108.0122 112.3575 119.0823 128.5303 105.46 106.0641 131.4259 122.5091 113.4443 108.7945 105.2655 110.3193 110.8346 107.9295 104.8756 119.9051 135.2192 111.2389 122.9691 125.7917 120.1441 120.5664 119.2749 116.627 122.0612 121.3072 117.8532 120.0125 122.1343 121.6467 119.2804 119.0724 121.4582 119.6609 118.8807 120.7302 119.5869 119.6826 120.9299 119.9031 119.1666 121.9651 113.781 124.2538 118.2159 121.7769 120.007 117.9945 121.8888 120.1161 118.5629 118.5836 122.8535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 31 31 6 7 5 5 7 7 5 5 5 6 6 6 4 4 4 4 11 11 4 4 8 8 4 4 21 21 22 22 6 6 12 12 6 6 9 9 5 5 8 8 7 7 16 16 7 7 15 15 6 6 23 23 8 8 24 24 11 11 25 25 10 10 27 27 10 10 28 28 15 15 29 29 16 16 30 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 5 5 6 6 6 6 7 7 7 7 7 7 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 9 9 9 8 11 8 11 10 21 22 10 21 22 8 17 9 12 9 12 13 23 13 23 15 16 15 16 15 16 5 17 5 17 14 24 14 24 2 3 2 3 18 27 18 27 19 28 19 28 14 25 14 25 13 26 13 26 12 26 12 26 20 29 20 29 20 30 20 30 1 19 1 19 1 18 1 0.3103 -179.7934 0.5199 178.6975 -0.6601 179.6713 -178.624 1.7073 -103.5913 133.2199 17.7549 74.2539 -48.9348 -164.3998 -0.1679 179.6498 0.5107 -179.3916 -179.7839 0.3138 179.315 -1.4598 -0.3074 178.9178 53.0665 -128.3304 175.4137 -5.9832 -65.1037 113.4994 -0.2195 179.969 179.6603 -0.1512 -0.0936 179.8987 -179.9596 0.0327 0.9175 -179.1889 -179.2919 0.6017 178.82 -1.3844 0.1989 179.9945 -178.5099 1.2762 0.1052 179.8913 0.0967 179.8324 -179.1348 0.6009 -0.1107 -179.9389 179.8972 0.069 0.1113 179.9409 -179.6249 0.2046 -0.2971 179.8853 179.9074 0.0898 -0.2957 179.9666 179.9166 0.1789 -179.8997 0.0986 -0.0788 179.9195 -179.807 0.1947 -0.0644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.17110319999983 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.005261 0.000000 9.668500 2.235772 0.000000 6.299932 4.111735 4.589097 0.000000 6.970847 2.792032 3.642111 1.349857 0.000000 6.686291 4.613416 4.381846 1.414541 2.288718 0.000000 5.603339 5.198173 5.999363 1.479988 2.459852 2.595410 0.000000 7.615044 3.736640 3.033045 2.266971 2.302619 1.432267 3.715424 0.000000 7.731208 2.362772 2.404575 2.189292 1.363728 2.285905 3.598576 1.446824 0.000000 4.094565 5.948626 6.724004 2.465879 3.362971 3.272992 1.508870 4.408934 4.396347 0.000000 6.675417 5.993721 5.510245 2.587502 3.672480 1.410070 3.274248 2.482687 3.639730 3.682463 0.000000 8.446035 4.614447 3.203149 3.605640 3.694508 2.460357 4.994678 1.408827 2.637324 5.579806 2.878040 0.000000 7.586383 6.523337 5.555000 3.758536 4.615535 2.378886 4.629443 2.787735 4.196040 4.984605 1.381940 2.449126 0.000000 8.416688 5.944495 4.574515 4.155181 4.626496 2.772116 5.337875 2.390976 3.809315 5.793831 2.453345 1.381336 1.424456 0.000000 3.607144 5.626468 6.595038 3.076373 3.495480 3.947759 2.519316 4.758486 4.480213 1.404986 4.584809 5.940429 5.759693 6.345565 0.000000 3.607825 7.272697 7.845976 3.517019 4.617513 3.953756 2.522645 5.250439 5.528754 1.402320 3.856322 6.233939 5.085014 6.144396 2.434789 0.000000 8.809590 1.373705 1.213080 3.606347 2.513387 3.703052 4.940963 2.574489 1.462544 5.701394 4.994425 3.275694 5.334759 4.630829 5.563296 6.901063 0.000000 2.348300 6.733102 7.619307 4.371907 4.805054 5.037490 3.805985 5.827518 5.657615 2.429530 5.460948 6.868105 6.523717 7.154000 1.395271 2.817667 6.666451 0.000000 2.346672 8.174142 8.738000 4.697847 5.683887 5.045469 3.809415 6.243018 6.530279 2.428677 4.862727 7.129810 5.934300 6.978432 2.816956 1.397212 7.831040 2.459252 0.000000 1.333583 7.906526 8.605730 5.005603 5.723729 5.472142 4.269775 6.460539 6.550258 2.760984 5.547437 7.385337 6.573138 7.416364 2.394362 2.395232 7.695612 1.399016 1.397884 0.000000 6.109075 5.997948 6.618964 2.114446 3.252490 2.837613 1.115963 4.111554 4.245413 2.185362 3.135247 5.254349 4.490962 5.383657 3.455269 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0.16041 0.10566 1.17437 0.81404 0.75362 0.53691 0.86980 0.90913 0.84659 0.11834 0.15944 0.20713 1.17451 0.81387 0.80552 0.17028 0.87125 0.83866 0.78547 0.13644 0.10920 0.14360 1.17432 0.81412 0.75052 0.53841 0.87444 0.90522 0.86615 0.11628 0.14505 0.20229 1.17431 0.81413 0.75015 0.53242 0.89061 0.90857 0.84820 0.17057 0.15012 0.14958 1.17444 0.81399 0.78595 0.27404 0.76210 0.96173 0.80117 0.06657 -0.06034 0.08885 0.50827 0.26331 0.49957 0.23981 0.51908 0.23837 0.51027 0.20459 0.51755 0.25129 0.51769 0.24882 0.51304 0.21813 0.51872 0.24596 0.51116 0.22740 0.51194 0.22854 0.47113 0.14935 -1.6657 2.2222 1.6570 3.2339 -126.1368 -99.0509 -113.7909 -0.7954 -5.4444 3.3539 -13.1440 13.9420 -0.7980 -0.7954 -5.4444 3.3539 11.4739 -21.0599 -2.0400 14.5345 3.9727 19.1477 -3.3955 1.1584 -19.5495 -22.6067 -6041.3158 -1602.1776 -649.7338 176.0319 -47.6223 32.0478 72.4925 1.0621 68.4831 -1006.6421 -1089.7652 -438.8828 -21.1511 -20.9853 102.0303 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 0 259.17110319999983 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.280339 0.000000 9.958381 2.325725 0.000000 6.475206 4.135178 4.599518 0.000000 7.198139 2.779926 3.651931 1.386147 0.000000 6.894638 4.642404 4.378602 1.398955 2.313813 0.000000 5.736063 5.187390 5.997015 1.470092 2.462428 2.584659 0.000000 7.870466 3.781229 3.025276 2.263738 2.325140 1.434234 3.707271 0.000000 7.985735 2.400818 2.412559 2.193437 1.370125 2.283704 3.587134 1.446697 0.000000 4.209339 6.020290 6.801294 2.505782 3.434754 3.320387 1.526951 4.475001 4.463738 0.000000 6.841627 6.033820 5.517628 2.564565 3.698667 1.414613 3.252090 2.497787 3.646630 3.694270 0.000000 8.722969 4.681378 3.193318 3.609032 3.726924 2.470165 4.995008 1.419421 2.650062 5.652645 2.902417 0.000000 7.792150 6.595391 5.570841 3.760856 4.664810 2.400691 4.632572 2.816255 4.222650 5.027557 1.406622 2.474622 0.000000 8.670228 6.030985 4.589860 4.163324 4.677294 2.791542 5.343914 2.420310 3.840527 5.857745 2.477128 1.406360 1.430444 0.000000 3.701038 5.699568 6.590010 3.051618 3.539946 3.857083 2.553471 4.691050 4.473785 1.418747 4.436325 5.852443 5.620233 6.227922 0.000000 3.700707 7.411839 8.065882 3.655294 4.759847 4.193727 2.555974 5.503996 5.721096 1.415382 4.110730 6.531554 5.387874 6.460717 2.445412 0.000000 9.079526 1.398671 1.259789 3.609802 2.493546 3.712405 4.921486 2.593901 1.467190 5.764592 5.019775 3.317747 5.386837 4.694348 5.568085 7.082992 0.000000 2.420582 6.870332 7.690907 4.396729 4.898063 5.018165 3.854805 5.839289 5.721994 2.458933 5.374045 6.861297 6.445289 7.108588 1.410230 2.831584 6.745376 0.000000 2.418683 8.361849 9.004070 4.844336 5.853210 5.290132 3.860590 6.522503 6.756048 2.461402 5.113323 7.460974 6.249340 7.322585 2.835855 1.413640 8.057192 2.468473 0.000000 1.408994 8.092758 8.804862 5.104193 5.871817 5.601195 4.327092 6.631337 6.719910 2.800345 5.636098 7.574939 6.701774 7.586727 2.417276 2.415252 7.876013 1.406661 1.404149 0.000000 6.210636 5.972509 6.610474 2.104754 3.247821 2.839966 1.105341 4.108275 4.228954 2.173831 3.133865 5.261752 4.510868 5.400205 3.463586 2.639463 5.607625 4.631664 4.051015 4.826478 0.000000 6.201095 4.897822 6.104453 2.057519 2.463893 3.391681 1.103584 4.269938 3.784433 2.179031 4.253700 5.645004 5.599490 6.177047 2.903563 3.243003 4.924632 4.221075 4.466045 4.819256 1.786259 0.000000 6.326159 6.803823 6.517337 2.923655 4.244030 2.200309 3.092719 3.495295 4.479372 3.333579 1.094108 3.996440 2.185192 3.473103 4.304047 3.397324 5.912236 5.130154 4.397186 5.138012 2.740685 4.163008 0.000000 9.560858 4.551368 2.623041 4.445156 4.272449 3.461829 5.886942 2.182151 2.993933 6.568031 3.995469 1.093101 3.475777 2.192740 6.634537 7.527977 3.155028 7.629477 8.431488 8.445021 6.222575 6.428094 5.089492 0.000000 8.052322 7.690941 6.611805 4.698992 5.702493 3.401079 5.383644 3.911486 5.316143 5.644439 2.164787 3.453389 1.095579 2.183913 6.310575 5.755820 6.476024 6.997580 6.504592 7.061091 5.122855 6.403992 2.511086 4.367105 0.000000 9.490116 6.837309 5.134058 5.257561 5.721030 3.886431 6.430673 3.419043 4.785429 6.900604 3.453538 2.168415 2.181567 1.095279 7.238212 7.435634 5.457638 8.041238 8.228453 8.480507 6.449708 7.271050 4.358706 2.529938 2.491810 0.000000 4.588733 4.723584 5.759777 2.851843 2.902752 3.755353 2.751400 4.285080 3.795138 2.179218 4.633930 5.501667 5.743922 6.111236 1.095846 3.437764 4.710747 2.172594 3.931696 3.414176 3.817627 2.875504 4.743587 6.152132 6.569129 7.125018 0.000000 4.585008 7.892086 8.467787 3.921840 5.145689 4.356368 2.762851 5.758536 6.088577 2.180330 4.072286 6.729985 5.339608 6.532393 3.441268 1.096722 7.505262 3.928302 2.170790 3.409791 2.383374 3.466710 3.184172 7.773186 5.596420 7.483053 4.346280 0.000000 2.643316 6.992712 7.846228 5.111543 5.390664 5.709853 4.744804 6.333869 6.110239 3.459780 6.159770 7.303948 7.129019 7.644606 2.193062 3.925050 6.953877 1.093736 3.449088 2.171129 5.610169 5.010591 6.034117 7.963471 7.713094 8.532438 2.528960 5.021726 0.000000 2.643117 9.422064 10.001487 5.776654 6.860962 6.123391 4.751376 7.410569 7.743863 3.461732 5.753855 8.269790 6.812672 7.988606 3.929269 2.197265 9.079094 3.450200 1.093672 2.169982 4.753859 5.369431 4.910766 9.273294 6.910623 8.837415 5.025109 2.526055 4.336228 0.000000 10.127103 0.995631 2.376612 5.108956 3.767533 5.523522 6.182955 4.527518 3.243944 6.994592 6.888141 5.234136 7.333493 6.626821 6.607520 8.390094 1.951609 7.721102 9.309350 8.981757 6.958621 5.876508 7.709072 4.908758 8.424624 7.334993 5.597770 8.884146 7.757802 10.376079 0.000000 0.5550224 0.1885029 0.1604831 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 53103 LenC2= 8862 LenP2D= 29050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -936.482885590623 -936.377972250486 0.104913340137 -936.679562003201 -0.301589752715 -936.687773962806 -0.008211959605 -936.811374309554 -0.123600346748 -936.817610267788 -0.006235958235 -936.818358176296 -0.000747908507 -936.818509330886 -0.000151154590 -936.818529808011 -0.000020477125 -936.818570422723 -0.000040614712 -936.818569783852 0.000000638871 -936.818570885113 -0.000001101261 -936.818570928774 -0.000000043661 -936.818570963363 -0.000000034589 -936.818570965811 -0.000000002448 -936.818570966047 -0.000000000236 -936.818570966047 0.000000000000 -936.818570966034 0.000000000013 -936.818570966 18 9.332048228204e+02 -5.050041594953e+03 1.749433504996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55351654e-01 8.74263400e-01 6.51908756e-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 31 9 8 8 7 7 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 -0.046472090 0.001879077 -0.036701658 -0.014489539 -0.025097609 0.014141133 0.056712740 0.023339371 -0.039538406 -0.003045136 0.022079316 -0.000288116 0.005869107 -0.028803860 0.004901014 0.000454602 -0.007202120 0.003066397 0.005768850 -0.002915623 0.012054093 -0.006154387 -0.005914174 0.005691849 0.000099270 0.013947920 -0.004148258 0.004574730 0.002788712 0.007905832 -0.012227620 -0.011059822 0.010818358 0.009692820 -0.015773144 -0.002342820 0.009159308 0.012318920 -0.008792847 -0.000449784 0.016633283 -0.003857709 0.005332192 -0.007037217 0.000781177 0.001044441 0.003055236 0.002868186 -0.043182252 -0.013712866 0.028992851 0.000794577 -0.004182344 -0.002382601 -0.002612943 0.004302704 0.000069341 0.029444530 -0.000428709 0.023807510 -0.000607821 -0.004099481 -0.005604094 0.007578916 0.006839886 -0.008806459 -0.004694829 0.004255015 0.001835804 0.000761666 0.000659820 -0.000606637 -0.001354763 0.003311036 0.000017370 0.002491626 0.001947930 -0.002112542 0.001128203 -0.000868652 0.000595786 0.001282875 0.002730038 0.003180320 -0.002814507 -0.000587264 -0.002450402 -0.003410781 0.001152947 -0.002228159 -0.000674005 0.006441674 -0.000866313 0.056712740 0.013962549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.832441455397 -936.832479906148 -0.000038450752 -936.832479901935 0.000000004214 -936.832480008231 -0.000000106296 -936.832480075836 -0.000000067605 -936.832480082188 -0.000000006352 -936.832480082621 -0.000000000433 -936.832480082670 -0.000000000049 -936.832480082690 -0.000000000019 -936.832480083 9 9.324105119432e+02 -5.017037416810e+03 1.733395436356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 F 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13099 0.86132 1.02602 0.91668 1.20148 1.41690 1.29763 0.40048 0.50174 0.44937 1.13238 0.85934 0.95658 0.89268 1.19414 1.00309 1.24302 0.41355 0.22959 0.47974 1.13254 0.85917 0.97429 0.86607 1.05283 1.28528 1.03477 0.26225 0.45650 0.33719 1.15927 0.83089 0.83228 0.73117 1.01481 0.93680 1.09349 0.18724 0.09445 0.31727 1.16009 0.82988 0.91177 0.84993 0.91357 0.95703 0.93599 0.09922 0.11637 0.24152 1.17431 0.81394 0.76348 0.29886 0.87107 0.90622 0.82706 -0.01927 -0.10942 0.11222 1.17426 0.81415 0.73054 0.71526 0.78712 0.99106 0.88504 0.06055 0.27531 0.13661 1.17430 0.81381 0.75228 0.47331 0.88870 0.89387 0.84788 0.00313 -0.05722 0.13234 1.17425 0.81394 0.75807 0.41438 0.85422 0.91002 0.85609 0.06521 0.02853 0.19147 1.17438 0.81405 0.75499 0.38384 0.86614 0.87352 0.85050 -0.05500 -0.13632 -0.03030 1.17433 0.81412 0.74890 0.53203 0.90659 0.89300 0.83247 0.16855 0.07185 0.20859 1.17439 0.81402 0.75423 0.56425 0.89850 0.91145 0.79878 0.18165 0.05839 0.18576 1.17443 0.81414 0.75656 0.53370 0.86681 0.93052 0.79889 0.03030 0.13797 0.16040 1.17441 0.81415 0.75428 0.53572 0.87734 0.91207 0.81446 0.10440 0.03124 0.21648 1.17439 0.81405 0.75323 0.55973 0.88873 0.87945 0.84306 0.14910 0.17253 0.09321 1.17440 0.81406 0.75199 0.55713 0.87560 0.87595 0.85843 0.10833 0.17974 0.21243 1.17460 0.81388 0.80330 0.22479 0.85663 0.82772 0.76813 0.13042 0.11113 0.14508 1.17435 0.81414 0.75138 0.54555 0.87501 0.87717 0.87750 0.08728 0.15789 0.19749 1.17435 0.81415 0.75088 0.54122 0.90130 0.88119 0.84834 0.15923 0.16205 0.12393 1.17455 0.81399 0.78287 0.32739 0.74360 0.92768 0.80897 0.04656 -0.00952 0.06499 0.51201 0.25699 0.50605 0.22685 0.51425 0.23969 0.50954 0.20513 0.51504 0.25569 0.51486 0.25402 0.51176 0.22274 0.51516 0.24936 0.50896 0.23102 0.50929 0.23215 0.47409 0.14512 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 F O O N N 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 -0.202609 -0.404113 -0.260889 -0.197670 -0.015380 0.361539 -0.569899 0.077598 -0.066184 0.504193 -0.350431 -0.341422 -0.203720 -0.234557 -0.327474 -0.408062 0.144316 -0.357765 -0.356634 0.318927 0.231005 0.267101 0.246056 0.285333 0.229261 0.231125 0.265504 0.235480 0.260022 0.258557 0.380793 0.00000 -4.56487156e-01 9.25021569e-01 6.79670474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1603 2.3512 1.7275 3.1399 -129.0550 -100.5067 -113.6391 -1.2628 -6.9069 3.8201 -14.6548 13.8936 0.7612 -1.2628 -6.9069 3.8201 27.7632 -19.2433 -6.0813 19.5830 10.3344 29.2048 -4.2653 2.8515 -18.9176 -29.5987 -6456.6869 -1587.7657 -671.2100 196.2076 -116.5319 64.5341 74.1493 -0.7381 94.2659 -1061.0636 -1136.8004 -435.3710 -10.5307 -17.8824 114.9457 0 -936.8324801 6.953E-9 2.853E-5 -10.8954705,10.3295351,0.5659354,-0.9388701,-5.1351009,2.8401335 C01 [X(C15H11F1N2O2)] -0.4564872 0.9250216 0.6796705 @ 0.000042877 0.000003297 0.000023777 -0.000017333 -0.000033700 0.000017258 0.000032137 -0.000026752 -0.000006211 0.000058860 -0.000083573 -0.000003528 -0.000044102 0.000050983 0.000031633 0.000006425 0.000050023 -0.000089347 -0.000042118 0.000004515 0.000021950 0.000029377 0.000029733 0.000026174 0.000024494 -0.000046111 -0.000034722 0.000018959 0.000005299 0.000000646 -0.000028859 -0.000040376 0.000017479 -0.000007767 -0.000009276 0.000040165 0.000040315 -0.000002393 -0.000017433 -0.000033655 0.000012386 0.000018404 -0.000017588 0.000019837 0.000008906 -0.000015617 -0.000002104 -0.000033258 -0.000094480 0.000108149 0.000019346 0.000008075 -0.000002401 -0.000005486 0.000010026 0.000001102 0.000005792 -0.000013705 -0.000005502 -0.000019974 -0.000001712 -0.000003646 0.000007288 -0.000001374 -0.000022156 -0.000010884 0.000012357 -0.000000129 -0.000007118 0.000001952 0.000008856 -0.000000624 0.000002459 -0.000003398 0.000012380 0.000004303 -0.000005842 0.000005660 -0.000003337 -0.000004536 -0.000010263 -0.000003992 -0.000003543 -0.000002118 0.000005362 0.000001672 -0.000001368 0.000004932 -0.000000770 -0.000002720 0.000022728 0.000000355 -0.000011804 259.17110319999983 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000206430 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.17110319999983 0 1 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20718.inp" -scrdir="/scratch/" chk=000206430-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 000206430 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 19 16 16 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 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| 0.000112 0.000040 0.082293 0.030958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.436559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.3989875526 222 524 222 70 70 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 31 31 31 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 0 259.17110319999983 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.280339 0.000000 9.958381 2.325725 0.000000 6.475206 4.135178 4.599518 0.000000 7.198139 2.779926 3.651931 1.386147 0.000000 6.894638 4.642405 4.378602 1.398955 2.313813 0.000000 5.736062 5.187390 5.997015 1.470093 2.462428 2.584659 0.000000 7.870466 3.781228 3.025276 2.263738 2.325140 1.434234 3.707271 0.000000 7.985735 2.400818 2.412559 2.193437 1.370125 2.283704 3.587135 1.446698 0.000000 4.209339 6.020290 6.801294 2.505782 3.434754 3.320387 1.526951 4.475001 4.463738 0.000000 6.841627 6.033820 5.517627 2.564565 3.698667 1.414613 3.252090 2.497787 3.646630 3.694271 0.000000 8.722969 4.681378 3.193318 3.609032 3.726925 2.470166 4.995008 1.419421 2.650062 5.652645 2.902417 0.000000 7.792149 6.595390 5.570841 3.760856 4.664810 2.400690 4.632572 2.816254 4.222650 5.027557 1.406621 2.474622 0.000000 8.670228 6.030985 4.589860 4.163325 4.677295 2.791542 5.343915 2.420310 3.840527 5.857746 2.477128 1.406360 1.430444 0.000000 3.701038 5.699568 6.590011 3.051618 3.539946 3.857083 2.553470 4.691051 4.473786 1.418747 4.436326 5.852443 5.620232 6.227923 0.000000 3.700706 7.411839 8.065883 3.655294 4.759848 4.193727 2.555974 5.503997 5.721097 1.415382 4.110730 6.531555 5.387874 6.460718 2.445412 0.000000 9.079526 1.398671 1.259790 3.609801 2.493546 3.712405 4.921486 2.593901 1.467190 5.764591 5.019774 3.317747 5.386837 4.694347 5.568084 7.082992 0.000000 2.420582 6.870332 7.690907 4.396729 4.898063 5.018165 3.854805 5.839289 5.721994 2.458934 5.374045 6.861297 6.445289 7.108589 1.410230 2.831584 6.745375 0.000000 2.418683 8.361849 9.004070 4.844336 5.853209 5.290132 3.860589 6.522503 6.756048 2.461402 5.113323 7.460974 6.249339 7.322585 2.835854 1.413639 8.057191 2.468473 0.000000 1.408994 8.092758 8.804863 5.104193 5.871817 5.601195 4.327092 6.631337 6.719911 2.800345 5.636098 7.574939 6.701773 7.586727 2.417276 2.415252 7.876012 1.406662 1.404149 0.000000 6.210636 5.972509 6.610475 2.104755 3.247821 2.839966 1.105341 4.108276 4.228954 2.173831 3.133865 5.261752 4.510868 5.400205 3.463586 2.639464 5.607625 4.631664 4.051014 4.826479 0.000000 6.201094 4.897822 6.104453 2.057519 2.463893 3.391681 1.103584 4.269938 3.784433 2.179031 4.253700 5.645004 5.599489 6.177048 2.903562 3.243003 4.924631 4.221075 4.466044 4.819256 1.786258 0.000000 6.326159 6.803824 6.517338 2.923656 4.244030 2.200309 3.092719 3.495295 4.479372 3.333580 1.094108 3.996440 2.185192 3.473104 4.304047 3.397324 5.912236 5.130155 4.397186 5.138013 2.740686 4.163008 0.000000 9.560858 4.551367 2.623042 4.445156 4.272449 3.461829 5.886942 2.182150 2.993933 6.568031 3.995468 1.093100 3.475777 2.192739 6.634537 7.527977 3.155028 7.629477 8.431487 8.445021 6.222575 6.428093 5.089492 0.000000 8.052322 7.690941 6.611805 4.698993 5.702494 3.401078 5.383644 3.911486 5.316143 5.644439 2.164787 3.453389 1.095579 2.183912 6.310576 5.755820 6.476023 6.997580 6.504592 7.061091 5.122855 6.403991 2.511086 4.367105 0.000000 9.490116 6.837309 5.134059 5.257561 5.721030 3.886431 6.430673 3.419043 4.785429 6.900604 3.453538 2.168416 2.181567 1.095279 7.238213 7.435634 5.457638 8.041238 8.228453 8.480507 6.449709 7.271050 4.358706 2.529938 2.491809 0.000000 4.588732 4.723584 5.759777 2.851843 2.902752 3.755353 2.751400 4.285080 3.795138 2.179218 4.633930 5.501667 5.743922 6.111236 1.095846 3.437764 4.710747 2.172594 3.931695 3.414176 3.817627 2.875504 4.743587 6.152132 6.569129 7.125017 0.000000 4.585007 7.892086 8.467787 3.921840 5.145689 4.356368 2.762851 5.758536 6.088577 2.180330 4.072286 6.729985 5.339608 6.532394 3.441267 1.096722 7.505262 3.928303 2.170789 3.409790 2.383374 3.466710 3.184171 7.773186 5.596420 7.483052 4.346280 0.000000 2.643316 6.992712 7.846228 5.111542 5.390664 5.709853 4.744804 6.333869 6.110240 3.459780 6.159769 7.303948 7.129018 7.644606 2.193062 3.925050 6.953877 1.093736 3.449087 2.171129 5.610169 5.010591 6.034117 7.963471 7.713094 8.532437 2.528960 5.021726 0.000000 2.643117 9.422064 10.001487 5.776654 6.860962 6.123391 4.751376 7.410569 7.743864 3.461732 5.753855 8.269791 6.812671 7.988607 3.929269 2.197265 9.079093 3.450201 1.093672 2.169982 4.753859 5.369431 4.910766 9.273294 6.910623 8.837415 5.025109 2.526054 4.336228 0.000000 10.127103 0.995631 2.376612 5.108956 3.767533 5.523523 6.182955 4.527518 3.243944 6.994592 6.888141 5.234136 7.333492 6.626822 6.607521 8.390095 1.951609 7.721102 9.309350 8.981757 6.958621 5.876508 7.709072 4.908758 8.424624 7.334993 5.597770 8.884146 7.757802 10.376079 0.000000 C15H11FN2O2 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 0 259.17110319999983 AuxInfo=1/0/N:14,13,12,11,15,16,18,19,7,10,20,8,6,9,17,1,5,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1/rA:31FOO1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s4;s6;s5s8;s7;s6;s8;s11;s12s13;s10;s10;s2s3s9;s15;s16;s1s18s19;s7;s7;s11;s12;s13;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5550225 0.1885029 0.1604831 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= 53103 LenC2= 8862 LenP2D= 29050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.33D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -936.510856426248 -936.353333563675 0.157522862573 -936.674725869390 -0.321392305716 -936.636784451168 0.037941418223 -936.794979893434 -0.158195442266 -936.830992220945 -0.036012327511 -936.831855750334 -0.000863529389 -936.832246356368 -0.000390606034 -936.832343955343 -0.000097598975 -936.832347037956 -0.000003082612 -936.832446094973 -0.000099057017 -936.832445687851 0.000000407121 -936.832446514629 -0.000000826778 -936.832446615648 -0.000000101019 -936.832446640468 -0.000000024820 -936.832446642663 -0.000000002195 -936.832446642734 -0.000000000071 -936.832446642758 -0.000000000025 -936.832446642784 -0.000000000025 -936.832446643 19 9.324107329218e+02 -5.017037626004e+03 1.733395458887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921901. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 4.96D+02 1.41D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 2.05D+02 2.52D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 9.37D-01 8.79D-02. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 7.69D-04 3.38D-03. 81 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 1.87D-07 4.10D-05. 18 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.28D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 3.93D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.610 -20.816 192.936 -18.667 2.016 124.701 419.751 -50.231 401.166 -67.997 -0.772 260.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2356.700S 2017-11-14T20:25:31.000+01:00 -24.28137 -18.80669 -18.76335 -14.09444 -14.05235 -10.04022 -10.00244 -9.96721 -9.96117 -9.95222 -9.93942 -9.93485 -9.93234 -9.93098 -9.92998 -9.92991 -9.92795 -9.92369 -9.91898 -9.91722 -1.10976 -1.01429 -0.98554 -0.93177 -0.81570 -0.79516 -0.79235 -0.72325 -0.70754 -0.70467 -0.68909 -0.66071 -0.61137 -0.58610 -0.58187 -0.56552 -0.54430 -0.53185 -0.49811 -0.49010 -0.47168 -0.46123 -0.45157 -0.43987 -0.42332 -0.42242 -0.41124 -0.40644 -0.40310 -0.40031 -0.39950 -0.39462 -0.38564 -0.38057 -0.35091 -0.34673 -0.33835 -0.33611 -0.32807 -0.31956 -0.31733 -0.31392 -0.27611 -0.26632 -0.26190 -0.25270 -0.23572 -0.23401 -0.23323 -0.21283 -0.09715 -0.06452 -0.05706 -0.05258 -0.03368 0.03794 0.03831 0.04251 0.06275 0.07598 0.08504 0.09109 0.09875 0.10297 0.10723 0.12181 0.12708 0.13190 0.13825 0.14316 0.14567 0.14978 0.15265 0.16308 0.17599 0.18949 0.19178 0.20223 0.21561 0.22270 0.23473 0.23952 0.25343 0.26043 0.26492 0.26994 0.27930 0.28302 0.28992 0.29419 0.29696 0.30573 0.31248 0.31763 0.32149 0.32802 0.33416 0.34119 0.34684 0.35052 0.36004 0.36119 0.37366 0.37525 0.38151 0.38679 0.38933 0.39426 0.39583 0.40094 0.40203 0.41209 0.42356 0.43371 0.44308 0.44982 0.45655 0.46514 0.47579 0.48957 0.49345 0.49835 0.51281 0.51900 0.52881 0.53832 0.57657 0.58912 0.59388 0.59951 0.61372 0.62067 0.62405 0.62833 0.63626 0.65751 0.67722 0.67795 0.68728 0.70303 0.72448 0.74289 0.79014 0.79940 0.80175 0.83676 0.84974 0.87016 0.87293 0.88317 0.88596 0.89881 0.91108 0.93347 0.94884 0.95612 0.96143 0.97806 0.98507 1.00475 1.01492 1.02376 1.08055 1.09796 1.10641 1.11826 1.13183 1.15046 1.16871 1.18896 1.22083 1.22614 1.27516 1.30754 1.35650 1.43865 1.44998 1.48821 1.51311 1.60425 1.71740 1.92229 22.23569 22.27265 22.46807 22.47835 22.54248 22.54557 22.56260 22.57831 22.61728 22.63069 22.66199 22.66915 22.70430 22.75124 22.77624 31.47306 31.53145 41.46629 41.53952 52.98248 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 F O O N N 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 -0.202603 -0.404094 -0.260824 -0.197801 -0.015385 0.361869 -0.569900 0.077563 -0.066110 0.504253 -0.350651 -0.341359 -0.203740 -0.234586 -0.327448 -0.408126 0.144195 -0.357711 -0.356635 0.318864 0.230997 0.267097 0.246093 0.285285 0.229253 0.231140 0.265500 0.235488 0.260020 0.258545 0.380811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F O O N N C C C C C C C C C C C C C C C -0.202603 -0.023283 -0.260824 -0.197801 -0.015385 0.361869 -0.071806 0.077563 -0.066110 0.504253 -0.104558 -0.056074 0.025513 -0.003447 -0.061948 -0.172638 0.144195 -0.097691 -0.098090 0.318864 0.00000 -5.78101839e-01 7.58835730e-01 7.85069055e-01 2.22609525e+02 -2.08158341e+01 1.92936436e+02 -1.86665502e+01 2.01625071e+00 1.24701336e+02 -5.6088 -2.8045 0.0007 0.0007 0.0011 5.2695 16.0393 26.9096 33.2628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3470 26.8207 33.2321 59.5263 113.4458 123.8745 132.1584 154.3638 210.3794 234.0164 275.7182 326.1061 332.8136 346.9170 388.0281 408.7794 412.0124 430.9334 477.7237 511.0832 532.7848 555.8548 569.9976 590.8450 607.7159 626.7877 638.6544 669.1391 703.0468 720.5762 747.8964 757.5940 761.9726 783.1023 784.1781 821.1599 824.8513 840.6700 865.2375 932.1270 952.8848 953.9902 965.9832 970.6043 993.5474 1006.2230 1007.2540 1045.3790 1085.6909 1109.6451 1133.5770 1151.7700 1157.0920 1182.2961 1197.1105 1211.0759 1261.2945 1272.6792 1287.1714 1298.8274 1333.9443 1348.6016 1371.9038 1392.2867 1408.6119 1413.2897 1424.0576 1457.3856 1469.1759 1486.4701 1497.3304 1584.3913 1604.8684 1615.1012 1624.3616 1630.3982 3013.0025 3076.2174 3126.7268 3135.6219 3142.4330 3150.8972 3165.8865 3175.2971 3177.7721 3182.0316 3517.8946 6.0540 4.4934 7.3000 10.3576 8.1107 4.6936 6.7357 5.8286 5.7042 6.5390 3.8105 5.3927 6.4281 4.6634 5.3269 5.6469 2.9730 2.9932 4.3607 4.1407 4.7284 1.6604 3.7184 5.3883 4.4972 6.6918 3.1037 4.6222 4.0477 4.9401 3.5957 4.9885 1.7354 4.1589 4.4600 1.5282 2.7288 1.8037 1.4492 1.6738 1.8995 1.3805 3.1103 1.6876 1.3148 2.5669 2.3580 3.6483 2.4010 1.3818 1.4437 1.5908 1.4781 1.3833 1.6995 4.8449 1.5427 2.4330 1.6995 1.6340 1.9196 2.7472 2.8643 4.8301 2.9930 2.6489 6.3686 1.2942 3.0373 3.8722 2.5974 7.2285 7.5555 6.3789 8.0281 7.8863 1.0610 1.1018 1.0905 1.0861 1.0905 1.0907 1.0974 1.0952 1.0961 1.0978 1.0640 0.0007 0.0019 0.0047 0.0216 0.0615 0.0424 0.0693 0.0818 0.1487 0.2110 0.1707 0.3379 0.4195 0.3307 0.4726 0.5560 0.2973 0.3275 0.5864 0.6372 0.7908 0.3023 0.7118 1.1083 0.9786 1.5489 0.7459 1.2194 1.1788 1.5113 1.1850 1.6869 0.5936 1.5027 1.6159 0.6071 1.0939 0.7510 0.6392 0.8569 1.0162 0.7403 1.7100 0.9367 0.7647 1.5312 1.4095 2.3490 1.6675 1.0024 1.0930 1.2433 1.1659 1.1393 1.4349 4.1868 1.4460 2.3218 1.6590 1.6241 2.0125 2.9438 3.1762 5.5166 3.4990 3.1173 7.6094 1.6195 3.8626 5.0410 3.4311 10.6911 11.4655 9.8039 12.4804 12.3512 5.6748 6.1433 6.2813 6.2918 6.3446 6.3801 6.4805 6.5058 6.5215 6.5494 7.7583 0.4943 0.4656 0.1597 1.3377 1.6433 0.3899 1.6640 2.6480 2.2864 0.4484 0.8568 6.0719 1.0894 0.9602 0.5976 6.0989 0.7922 7.7735 17.1818 7.8024 4.7456 56.8118 11.5113 34.6168 28.6431 6.3865 82.6053 33.3832 6.9832 0.8584 25.0122 5.2604 68.8292 17.1521 41.5857 8.8761 15.3248 52.0976 1.4318 8.6633 24.0708 3.1649 109.9394 26.7217 0.3362 16.3101 18.5373 219.5954 98.7430 3.1866 47.6784 39.2186 31.2903 9.7858 17.1221 40.2478 18.9968 6.0460 15.0735 26.2105 29.8224 31.6194 16.6902 2.4565 20.8145 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