Gaussian 09 GINC-KIMIK2072 CBGUSER 000298202 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 418.14603199999976 0 1 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29686.inp" -scrdir="/scratch/" chk=000298202.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 000298202 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 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 16 16 16 19 20 21 22 23 24 25 26 19 20 21 22 23 24 25 26 27 28 17 18 14 17 29 18 30 17 19 21 18 20 22 25 26 23 24 27 28 27 28 1.325 1.325 1.3248 1.3248 1.3284 1.3284 1.3282 1.3282 1.3241 1.3241 1.2079 1.2079 1.4045 1.4251 1.0317 1.4251 1.0317 1.5002 1.4027 1.4022 1.5002 1.4027 1.4022 1.4039 1.4039 1.4047 1.4047 1.4034 1.4034 1.4039 1.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 17 13 13 18 17 17 19 18 18 20 11 11 13 12 12 14 1 1 15 2 2 16 3 3 15 4 4 16 5 5 21 6 6 22 7 7 19 8 8 20 9 9 23 10 10 24 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 29 29 18 30 30 19 21 21 20 22 22 13 15 15 14 16 16 15 25 25 16 26 26 15 23 23 16 24 24 21 27 27 22 28 28 19 27 27 20 28 28 23 25 25 24 26 26 118.7054 112.5573 120.0258 118.7076 112.5587 120.0298 120.7518 121.0232 118.1487 120.753 121.0226 118.1481 122.1328 125.137 112.4436 122.1317 125.1367 112.4451 119.192 119.4168 121.3904 119.1918 119.4166 121.3908 119.3445 119.2949 121.3598 119.3443 119.2949 121.36 120.1896 120.1252 119.6851 120.1897 120.125 119.6852 120.2196 120.1157 119.6647 120.2194 120.1159 119.6647 120.1295 120.1196 119.7507 120.1295 120.1198 119.7505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 29 29 14 14 29 29 13 13 30 30 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 1 1 15 15 2 2 16 16 3 3 15 15 4 4 16 16 5 5 21 21 6 6 22 22 7 7 19 19 8 8 20 20 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 18 30 18 30 11 15 11 15 12 16 12 16 11 13 11 13 1 25 1 25 3 23 3 23 12 14 12 14 2 26 2 26 4 24 4 24 7 27 7 27 8 28 8 28 5 27 5 27 6 28 6 28 9 25 9 25 10 26 10 26 9 23 9 23 10 24 10 24 -87.9459 59.7651 59.751 -152.538 -14.0304 171.8254 -159.2795 26.5762 -14.0268 171.8281 -159.2901 26.5648 91.7689 -94.2956 -84.9969 88.9387 3.4289 -176.9012 -179.7144 -0.0445 -3.3457 176.9862 179.8065 0.1384 91.7821 -94.2816 -84.983 88.9534 3.4293 -176.9005 -179.7147 -0.0445 -3.3465 176.9855 179.8063 0.1383 -0.2866 179.7437 -179.9558 0.0745 -0.2866 179.744 -179.9561 0.0745 0.1676 -179.9298 179.8358 -0.2615 0.168 -179.9296 179.8361 -0.2614 0.047 -179.8104 -179.8557 0.2869 0.0471 -179.8107 -179.8554 0.2868 -0.0225 179.8349 179.9472 -0.1954 -0.0226 179.8352 179.9468 -0.1954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 80794 LenC2= 10777 LenP2D= 34190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.67D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00697 0.00770 0.01042 0.01316 0.01404 0.01636 0.01653 0.02005 0.02018 0.02034 0.02036 0.02037 0.02037 0.02038 0.02039 0.02040 0.02041 0.02042 0.02046 0.02048 0.02051 0.02062 0.02171 0.02645 0.04022 0.04607 0.13432 0.15969 0.21391 0.21993 0.22330 0.23312 0.24536 0.24837 0.24976 0.24986 0.24996 0.24996 0.24998 0.24999 0.25000 0.25000 0.25000 0.25002 0.25004 0.25009 0.25052 0.25091 0.25111 0.25255 0.26130 0.29683 0.32322 0.36384 0.39560 0.41145 0.41408 0.41709 0.41740 0.42456 0.42522 0.42897 0.43045 0.44895 0.44914 0.44994 0.45055 0.45149 0.45333 0.47248 0.48311 0.50575 0.59312 0.59543 0.59891 0.59933 0.60001 0.60710 0.60742 0.60795 0.60921 0.94890 1.01006 RFO step: Lambda=-4.44238813D-08. 1 2 0.00142976 0.00000087 0.00000031 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 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 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 2.61374 2.61376 2.64599 2.64598 2.61781 2.61781 2.61710 2.61710 2.61200 2.61201 2.40033 2.40031 2.63565 2.61255 1.94173 2.61255 1.94173 2.84467 2.68344 2.67611 2.84465 2.68334 2.67614 2.66346 2.66346 2.65593 2.65593 2.66030 2.66033 2.65984 2.65984 2.04942 1.99327 2.23734 2.04949 1.99325 2.23727 2.09212 2.16053 2.02937 2.09215 2.16040 2.02945 2.09905 2.15318 2.03085 2.09919 2.15317 2.03072 2.11352 2.04397 2.12550 2.11342 2.04406 2.12551 2.09493 2.04290 2.14532 2.09495 2.04296 2.14523 2.10511 2.09612 2.08196 2.10513 2.09608 2.08197 2.09699 2.08940 2.09673 2.09701 2.08942 2.09669 2.09735 2.09860 2.08722 2.09734 2.09859 2.08725 3.10085 0.03789 0.03759 -3.02537 0.00950 3.13550 3.06017 -0.09702 0.00952 3.13588 3.05984 -0.09699 0.49199 -2.63347 -2.59562 0.56210 0.09484 -3.06836 -3.09678 0.02320 -0.06692 3.06461 3.12687 -0.02478 0.49361 -2.63222 -2.59382 0.56352 0.09508 -3.06811 -3.09671 0.02329 -0.06721 3.06433 3.12676 -0.02489 -0.01775 3.11147 -3.13855 -0.00934 -0.01778 3.11147 -3.13860 -0.00935 0.00244 -3.13928 -3.12937 0.01210 0.00243 -3.13922 -3.12939 0.01214 -0.00191 -3.13848 3.13982 0.00324 -0.00181 -3.13838 3.13984 0.00327 -0.01181 3.12476 -3.14108 -0.00451 -0.01181 3.12475 -3.14112 -0.00456 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 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-0.00004 -0.00001 0.00004 0.00006 -0.00002 -0.00001 -0.00003 -0.00008 0.00005 -0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00007 0.00005 -0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00002 0.00005 -0.00005 0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00009 -0.00009 -0.00001 -0.00002 -0.00008 -0.00008 -0.00002 -0.00002 -0.00007 -0.00007 0.00006 0.00006 -0.00004 -0.00006 0.00002 -0.00011 0.00002 0.00007 0.00000 0.00006 0.00010 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00008 0.00002 0.00005 -0.00007 0.00007 -0.00001 -0.00005 0.00004 0.00002 -0.00005 -0.00003 -0.00013 0.00016 -0.00008 -0.00013 0.00021 0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00003 0.00003 -0.00008 0.00006 0.00000 -0.00007 0.00007 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00003 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00077 -0.00068 -0.00039 -0.00031 0.00031 0.00063 -0.00011 0.00021 0.00035 0.00039 0.00025 0.00030 -0.00028 -0.00062 -0.00047 -0.00080 -0.00006 -0.00018 0.00011 0.00000 0.00007 0.00016 -0.00011 -0.00002 -0.00054 -0.00059 -0.00056 -0.00061 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00007 0.00007 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00010 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00010 -0.00011 0.00003 -0.00002 0.00002 -0.00005 -0.00001 0.00006 -0.00008 0.00009 -0.00005 0.00003 -0.00001 0.00004 0.00000 -0.00009 -0.00008 -0.00003 -0.00003 -0.00009 -0.00008 -0.00002 -0.00002 -0.00007 -0.00007 0.00006 0.00006 -0.00004 -0.00009 0.00002 -0.00013 0.00002 0.00006 -0.00001 0.00003 0.00008 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 -0.00008 0.00002 0.00003 -0.00007 0.00007 -0.00004 -0.00003 0.00005 -0.00003 -0.00002 0.00000 -0.00014 0.00014 -0.00003 -0.00013 0.00016 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00005 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00005 -0.00003 -0.00001 0.00005 -0.00004 -0.00003 -0.00003 0.00006 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00098 -0.00075 -0.00052 -0.00029 0.00055 0.00076 0.00002 0.00023 0.00064 0.00073 0.00038 0.00047 -0.00020 -0.00042 -0.00030 -0.00053 -0.00010 -0.00011 0.00000 -0.00002 0.00009 0.00010 -0.00001 0.00000 -0.00036 -0.00046 -0.00037 -0.00047 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00001 0.00001 2.61365 2.61367 2.64597 2.64595 2.61772 2.61773 2.61708 2.61708 2.61193 2.61194 2.40039 2.40037 2.63562 2.61246 1.94175 2.61242 1.94175 2.84472 2.68343 2.67615 2.84473 2.68338 2.67614 2.66344 2.66343 2.65594 2.65595 2.66030 2.66031 2.65984 2.65984 2.04943 1.99330 2.23726 2.04951 1.99328 2.23719 2.09219 2.16048 2.02935 2.09220 2.16038 2.02942 2.09905 2.15304 2.03098 2.09916 2.15304 2.03088 2.11352 2.04400 2.12548 2.11344 2.04408 2.12548 2.09494 2.04284 2.14536 2.09492 2.04294 2.14529 2.10509 2.09617 2.08193 2.10512 2.09613 2.08193 2.09696 2.08936 2.09679 2.09699 2.08938 2.09675 2.09738 2.09859 2.08720 2.09737 2.09858 2.08723 3.09987 0.03714 0.03706 -3.02567 0.01005 3.13626 3.06019 -0.09678 0.01017 3.13661 3.06022 -0.09652 0.49179 -2.63389 -2.59592 0.56157 0.09474 -3.06847 -3.09678 0.02319 -0.06683 3.06471 3.12686 -0.02478 0.49325 -2.63268 -2.59419 0.56306 0.09504 -3.06812 -3.09674 0.02328 -0.06717 3.06435 3.12679 -0.02488 -0.01773 3.11148 -3.13852 -0.00931 -0.01777 3.11149 -3.13860 -0.00934 0.00244 -3.13926 -3.12938 0.01210 0.00242 -3.13924 -3.12938 0.01215 -0.00195 -3.13845 3.13976 0.00325 -0.00183 -3.13839 3.13982 0.00326 -0.01177 3.12473 -3.14103 -0.00454 -0.01180 3.12476 -3.14111 -0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.005195 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.454305e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 16 16 16 19 20 21 22 23 24 25 26 19 20 21 22 23 24 25 26 27 28 17 18 14 17 29 18 30 17 19 21 18 20 22 25 26 23 24 27 28 27 28 1.3831 1.3831 1.4002 1.4002 1.3853 1.3853 1.3849 1.3849 1.3822 1.3822 1.2702 1.2702 1.3947 1.3825 1.0275 1.3825 1.0275 1.5053 1.42 1.4161 1.5053 1.42 1.4162 1.4094 1.4094 1.4055 1.4055 1.4078 1.4078 1.4075 1.4075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 17 13 13 18 17 17 19 18 18 20 11 11 13 12 12 14 1 1 15 2 2 16 3 3 15 4 4 16 5 5 21 6 6 22 7 7 19 8 8 20 9 9 23 10 10 24 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 29 29 18 30 30 19 21 21 20 22 22 13 15 15 14 16 16 15 25 25 16 26 26 15 23 23 16 24 24 21 27 27 22 28 28 19 27 27 20 28 28 23 25 25 24 26 26 117.4229 114.2057 128.1902 117.4269 114.2046 128.1859 119.8694 123.789 116.2745 119.8715 123.7821 116.2788 120.2665 123.3681 116.3589 120.2746 123.3676 116.3516 121.0956 117.1111 121.7824 121.0898 117.1162 121.783 120.0308 117.0493 122.9176 120.0316 117.0532 122.9128 120.6138 120.0987 119.2876 120.6151 120.0968 119.2881 120.1486 119.7137 120.134 120.15 119.7149 120.1314 120.1694 120.2411 119.5889 120.1687 120.2401 119.5906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 29 29 14 14 29 29 13 13 30 30 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 1 1 15 15 2 2 16 16 3 3 15 15 4 4 16 16 5 5 21 21 6 6 22 22 7 7 19 19 8 8 20 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 18 30 18 30 11 15 11 15 12 16 12 16 11 13 11 13 1 25 1 25 3 23 3 23 12 14 12 14 2 26 2 26 4 24 4 24 7 27 7 27 8 28 8 28 5 27 5 27 6 28 6 28 9 25 9 25 10 26 10 26 9 23 9 23 10 24 10 177.6657 2.1709 2.1536 -173.3412 0.5446 179.6511 175.3347 -5.5588 0.5456 179.6726 175.3158 -5.5572 28.1891 -150.887 -148.718 32.206 5.4342 -175.8041 -177.4323 1.3294 -3.8343 175.5891 179.1567 -1.4199 28.282 -150.8152 -148.6152 32.2876 5.4475 -175.7896 -177.4285 1.3344 -3.8507 175.5734 179.1499 -1.4259 -1.017 178.2739 -179.8258 -0.5349 -1.0189 178.2742 -179.8287 -0.5356 0.14 -179.8674 -179.2995 0.6931 0.1394 -179.8639 -179.3008 0.6958 -0.1092 -179.8215 179.8982 0.1859 -0.1038 -179.8158 179.8996 0.1876 -0.6766 179.0355 -179.9706 -0.2585 -0.6768 179.035 -179.973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 418.14603199999976 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562267 0.000000 4.705380 6.982301 0.000000 6.982459 4.705378 7.666282 0.000000 5.448486 9.273307 2.720954 9.892938 0.000000 9.273399 5.448481 9.892991 2.720949 12.317478 0.000000 2.723237 8.251718 5.448706 9.373927 4.734456 11.826299 0.000000 8.251691 2.723233 9.373862 5.448703 11.826268 4.734453 10.953998 0.000000 4.720238 9.783360 4.718994 10.608187 2.734717 13.148131 2.734801 12.490609 0.000000 9.783384 4.720236 10.608210 4.718990 13.148141 2.734714 12.490618 2.734802 13.955732 0.000000 3.443018 3.789527 3.371775 6.061919 5.555758 7.913997 5.599901 6.336479 6.393718 8.022916 0.000000 3.789712 3.443195 6.061731 3.371596 7.913816 5.555636 6.336548 5.600003 8.022833 6.393709 3.902847 0.000000 3.458108 4.401268 3.383327 4.525299 5.541039 6.877907 5.590192 6.799379 6.375353 7.761829 2.306716 2.763748 0.000000 4.401391 3.457904 4.525145 3.383543 6.877791 5.541186 6.799446 5.590079 7.761797 6.375377 2.763747 2.306693 1.404536 0.000000 2.352880 5.798602 2.354153 6.895191 3.654445 9.239873 3.654664 8.450977 4.153590 9.868858 2.407313 4.429044 2.431835 3.736783 0.000000 5.798689 2.352874 6.895100 2.354158 9.239787 3.654449 8.451018 3.654664 9.868823 4.153595 4.429082 2.407310 3.736795 2.431832 5.862646 0.000000 2.820059 4.421346 2.828510 5.751602 4.895753 7.922686 4.892236 7.014039 5.652532 8.419217 1.207859 3.489153 1.425106 2.434424 1.500169 4.504291 0.000000 4.421492 2.820072 5.751459 2.828496 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 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1.13093 0.86132 1.02819 0.90397 1.40150 1.27796 1.26442 0.45977 0.40022 0.38700 1.13093 0.86132 1.02819 0.90397 1.40095 1.27494 1.26799 0.45950 0.39816 0.38932 1.13094 0.86131 1.02861 0.90880 1.29458 1.36154 1.28265 0.39950 0.45129 0.40466 1.13094 0.86131 1.02861 0.90880 1.29555 1.35982 1.28340 0.40004 0.45008 0.40534 1.13095 0.86131 1.02874 0.90882 1.40287 1.27505 1.26061 0.45776 0.40445 0.39221 1.13095 0.86131 1.02874 0.90882 1.40234 1.27186 1.26435 0.45748 0.40242 0.39450 1.13095 0.86131 1.02913 0.90856 1.12368 1.39472 1.42073 0.30373 0.46774 0.47703 1.13095 0.86131 1.02913 0.90856 1.12354 1.39508 1.42050 0.30367 0.46761 0.47722 1.13248 0.85917 0.97921 0.83536 1.26839 1.06472 1.06740 0.37370 0.24776 0.32162 1.13248 0.85917 0.97921 0.83537 1.26907 1.06352 1.06792 0.37413 0.24909 0.31989 1.15931 0.83101 0.84065 0.72303 0.86232 1.04745 1.14501 0.10099 0.23586 0.37129 1.15931 0.83101 0.84065 0.72300 0.86197 1.04963 1.14321 0.10031 0.23920 0.36866 1.17416 0.81396 0.74143 0.44960 0.90626 0.87703 0.88785 -0.00797 0.12872 0.04050 1.17416 0.81396 0.74142 0.44960 0.90625 0.87758 0.88731 -0.00774 0.12404 0.04494 1.17446 0.81395 0.79076 0.24758 0.89881 0.84177 0.77760 0.10155 0.08071 0.10942 1.17446 0.81395 0.79075 0.24756 0.89884 0.84080 0.77854 0.10152 0.08226 0.10790 1.17429 0.81393 0.77152 0.28662 0.85089 0.88104 0.83171 0.02830 0.11507 0.08859 1.17429 0.81393 0.77152 0.28662 0.85156 0.88053 0.83155 0.02822 0.11317 0.09056 1.17429 0.81395 0.77243 0.27451 0.93235 0.81343 0.81720 0.02044 0.12223 0.09435 1.17429 0.81395 0.77243 0.27451 0.93188 0.81175 0.81934 0.02075 0.12062 0.09567 1.17423 0.81407 0.76823 0.26417 0.85438 0.89123 0.83751 0.07702 0.14402 0.11244 1.17423 0.81407 0.76823 0.26417 0.85506 0.89020 0.83787 0.07732 0.14228 0.11388 1.17423 0.81407 0.76853 0.26314 0.93239 0.82969 0.82122 0.10306 0.12790 0.10515 1.17423 0.81407 0.76853 0.26313 0.93199 0.82760 0.82371 0.10306 0.12583 0.10723 1.17426 0.81406 0.77113 0.26956 0.73216 0.90910 0.93391 0.02663 0.13548 0.12310 1.17426 0.81406 0.77112 0.26956 0.73203 0.90979 0.93335 0.02669 0.13387 0.12466 0.48366 0.16958 0.48366 0.16958 0.0043 0.0142 2.4395 2.4396 -163.7840 -159.5939 -158.7697 3.2833 -0.0133 -0.0029 -3.0682 1.1220 1.9462 3.2833 -0.0133 -0.0029 0.4092 0.5430 15.1582 0.6992 0.1216 -14.3964 -0.2746 -0.2321 19.7507 42.5743 -17487.4578 -1103.1647 -1255.9309 -316.7385 17.1382 -153.2464 -0.6255 14.8279 0.2158 -2911.6129 -3000.7084 -415.8117 -0.2398 4.7166 -52.4968 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 0 418.14603199999976 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.804025 0.000000 4.875335 6.793255 0.000000 6.793351 4.875252 6.241368 0.000000 5.576966 9.330409 2.748208 8.873504 0.000000 9.330374 5.576966 8.873711 2.748320 11.558469 0.000000 2.735611 10.865154 5.574517 9.254089 4.834744 11.896716 0.000000 10.865129 2.735754 9.254268 5.574574 11.896944 4.834747 13.171761 0.000000 4.801187 11.109723 4.811116 10.121107 2.797126 12.864243 2.790167 13.638934 0.000000 11.109609 4.801252 10.121293 4.811172 12.864338 2.797090 13.638741 2.790171 14.417899 0.000000 2.770012 6.758594 4.146187 4.052363 6.076015 6.668253 5.229897 8.566546 6.495001 8.556825 0.000000 6.759864 2.770739 4.052048 4.145550 6.668244 6.075518 8.567606 5.230231 8.557468 6.494809 4.783928 0.000000 4.159007 5.041330 2.738618 3.975989 5.250296 6.597613 6.098364 7.275102 6.527243 7.896394 2.301067 2.669047 0.000000 5.041642 4.158350 3.976073 2.738979 6.597633 5.250502 7.275234 6.097997 7.896508 6.527112 2.668807 2.301149 1.394727 0.000000 2.440953 7.406500 2.439410 5.941748 3.737120 8.664203 3.731153 9.710292 4.246211 10.244061 2.445972 4.945729 2.454659 3.734298 0.000000 7.406778 2.440846 5.941852 2.439425 8.664276 3.737111 9.710444 3.731120 10.244225 4.246148 4.945240 2.445948 3.734258 2.454556 6.163888 0.000000 2.888993 6.331045 2.955462 4.478272 5.000114 7.180835 4.952054 8.443792 5.749026 8.802733 1.270201 4.049816 1.382502 2.373324 1.505333 4.827039 0.000000 6.331685 2.888879 4.478224 2.955345 7.180843 5.000050 8.444235 4.952041 8.803018 5.748941 4.049585 1.270188 2.373376 1.382503 4.827205 1.505325 3.624975 0.000000 1.383132 8.570298 3.703412 6.905395 4.195490 9.580839 2.421820 10.825342 3.704857 11.268411 2.968811 6.252313 3.701957 4.862424 1.420014 7.306971 2.532117 6.049090 0.000000 8.570415 1.383140 6.905497 3.703412 9.580971 4.195478 10.825423 2.421836 11.268586 3.704832 6.251421 2.969138 4.862291 3.701601 7.306862 1.419963 6.048712 2.532094 8.454634 0.000000 3.693860 7.616521 1.400199 6.658029 2.424312 9.379167 4.175139 10.065638 3.693785 10.810444 3.686973 4.966769 2.983536 4.356080 1.416138 6.622388 2.577318 5.174190 2.408788 7.672245 0.000000 7.616622 3.693840 6.658110 1.400190 9.379118 2.424330 10.065559 4.175203 10.810410 3.693804 4.966531 3.686586 4.356001 2.983627 6.622297 1.416152 5.174073 2.577241 7.672188 2.408813 7.230901 0.000000 4.191784 8.875808 2.392845 8.042210 1.385285 10.771161 3.697159 11.390559 2.418291 12.207613 4.876342 6.235160 4.375420 5.756195 2.478700 8.007179 3.873396 6.542709 2.810228 9.016927 1.405455 8.634998 0.000000 8.875799 4.191786 8.042345 2.392891 10.771154 1.385285 11.390398 3.697195 12.207560 2.418302 6.234842 4.875959 5.756108 4.375455 8.007058 2.478660 6.542555 3.873305 9.016804 2.810216 8.635009 1.405458 10.038767 0.000000 2.382512 9.714494 4.189770 8.250726 3.700571 10.950437 1.384911 12.074622 2.418947 12.620517 4.350493 7.309394 4.895791 6.150897 2.472093 8.587711 3.839144 7.260462 1.409441 9.698204 2.790313 9.012057 2.433054 10.373398 0.000000 9.714513 2.382584 8.250891 4.189828 10.950599 3.700581 12.074612 1.384910 12.620658 2.418939 7.308525 4.350643 6.150780 4.895511 8.587583 2.472055 7.260101 3.839113 9.698139 1.409440 9.012126 2.790377 10.373523 2.433087 10.981459 0.000000 3.679151 9.854790 3.685463 8.753903 2.420087 11.493598 2.414852 12.335846 1.382213 13.053698 5.142901 7.305931 5.170356 6.529323 2.864006 8.898299 4.367186 7.475388 2.441210 9.952215 2.427535 9.441236 1.407773 10.836186 1.407526 11.289777 0.000000 9.854741 3.679182 8.754056 3.685510 11.493671 2.420077 12.335711 2.414864 13.053716 1.382219 7.305290 5.142727 6.529203 5.170210 8.898147 2.863937 7.475103 4.367098 9.952080 2.441176 9.441262 2.427557 10.836234 1.407788 11.289676 1.407524 11.693373 0.000000 4.774954 4.844510 2.181484 4.644729 4.767750 7.167058 6.368275 7.286426 6.387853 8.210234 3.269068 2.238503 1.027520 2.043588 2.742002 3.966787 2.173404 2.470233 4.082202 4.908555 2.786011 4.823499 4.109181 6.207297 5.083907 6.273487 5.098911 6.828531 0.000000 4.844338 4.773950 4.645104 2.182459 7.167241 4.768159 7.286210 6.367576 8.210257 6.387604 2.238185 3.269100 2.043574 1.027519 3.966723 2.741776 2.470137 2.173366 4.908391 4.081568 4.823653 2.786207 6.207432 4.109264 6.273357 5.083368 6.828555 5.098641 2.916663 0.000000 0.4293075 0.0579061 0.0537804 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= 256 256 256 256 257 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 80794 LenC2= 10561 LenP2D= 33451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 254 254 254 254 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1790.81064040169 -1790.33974640689 0.470893994799 -1790.79809384633 -0.458347439437 -1791.07154915518 -0.273455308848 -1791.07250394438 -0.000954789201 -1791.07630356275 -0.003799618373 -1791.07650866857 -0.000205105815 -1791.07652941284 -0.000020744268 -1791.07653590302 -0.000006490187 -1791.07648603178 0.000049871238 -1791.07649471705 -0.000008685265 -1791.07648565726 0.000009059790 -1791.07649796250 -0.000012305243 -1791.07649839099 -0.000000428488 -1791.07649839568 -0.000000004692 -1791.07649839567 0.000000000011 -1791.07649839584 -0.000000000172 -1791.07649840 17 1.785614359186e+03 -9.476943356918e+03 3.275551660886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263986 IEndB= 263986 NGot= 402653184 MDV= 402486779 LenX= 402486779 LenY= 402405682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68355001e-03 5.59014443e-03 9.59791596e-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 9 9 9 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 -0.034601023 0.023443674 -0.036618807 0.034474212 -0.023880415 -0.036459690 -0.015651477 -0.036662895 0.039603196 0.015791272 0.037131766 0.039108187 0.033242534 -0.019978557 0.032270230 -0.033131407 0.020365535 0.032151746 0.016261984 0.032570083 -0.034645692 -0.016384932 -0.032979742 -0.034197325 0.050014706 0.012670768 -0.002677918 -0.050021337 -0.012698394 -0.002351174 -0.024725922 -0.055498727 -0.034278470 0.024596762 0.055086182 -0.035012017 0.006375080 0.012825856 -0.006761099 -0.006397648 -0.012902339 -0.006580421 0.006450509 0.004087176 -0.000395970 -0.006464390 -0.004077004 -0.000308395 0.010123575 0.051572357 0.040652276 -0.009969923 -0.051082202 0.041282935 0.027984854 -0.019989436 0.030664705 -0.027876424 0.020355285 0.030517892 0.012601062 0.030581033 -0.033309175 -0.012713113 -0.030982909 -0.032905928 -0.028112958 0.014900234 -0.025198022 0.028022751 -0.015208032 -0.025119383 -0.013749038 -0.026136672 0.027227491 0.013848646 0.026461322 0.026865419 -0.043377943 -0.010785197 0.002024647 0.043385307 0.010799964 0.001737072 0.002638476 -0.006864567 0.001392923 -0.002634196 0.006875854 0.001320767 0.055498727 0.027170648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1791.12503308403 -1791.12519299621 -0.000159912181 -1791.12519214170 0.000000854508 -1791.12522413910 -0.000031997397 -1791.12523728357 -0.000013144469 -1791.12522026248 0.000017021092 -1791.12523888367 -0.000018621192 -1791.12523983670 -0.000000953035 -1791.12523983687 -0.000000000161 -1791.12523983690 -0.000000000036 -1791.12523983687 0.000000000027 -1791.12523983693 -0.000000000058 -1791.12523984 12 1.783675306884e+03 -9.360377678114e+03 3.218300428576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 263986 IEndB= 263986 NGot= 402653184 MDV= 402486779 LenX= 402486779 LenY= 402405682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.345923 -24.345899 -24.342589 -24.342578 -24.339104 -24.339095 -24.336581 -24.336577 -24.330143 -24.330140 -18.785219 -18.785210 -14.114237 -14.114196 -10.069139 -10.069129 -10.068203 -10.068192 -10.065272 -10.065262 -10.064411 -10.064402 -10.063088 -10.063083 -10.062094 -10.062088 -10.006220 -10.006200 -1.185075 -1.185061 -1.179513 -1.179496 -1.172868 -1.172859 -1.166172 -1.166161 -1.160524 -1.160522 -1.035981 -0.996587 -0.949427 -0.877494 -0.876839 -0.829346 -0.780755 -0.767228 -0.758149 -0.758095 -0.682168 -0.658719 -0.640789 -0.639985 -0.634207 -0.617775 -0.575183 -0.571040 -0.566850 -0.563111 -0.549096 -0.541020 -0.530167 -0.524615 -0.519296 -0.518873 -0.514949 -0.499816 -0.496492 -0.495021 -0.492966 -0.489653 -0.477826 -0.459278 -0.458925 -0.455981 -0.449156 -0.442077 -0.425520 -0.425369 -0.419783 -0.418778 -0.410021 -0.404957 -0.402797 -0.399155 -0.399098 -0.396115 -0.394267 -0.385295 -0.382244 -0.381016 -0.380825 -0.365795 -0.365539 -0.351502 -0.344087 -0.321557 -0.286520 -0.285307 -0.274328 -0.274174 -0.268620 -0.254561 -0.235805 -0.136222 -0.121649 -0.100131 -0.100014 -0.091553 -0.090205 -0.057742 -0.042442 -0.021993 -0.019550 0.005078 0.007785 0.030425 0.043622 0.050349 0.060032 0.060684 0.065806 0.080342 0.094340 0.098230 0.137109 0.148389 0.164075 0.173756 0.185342 0.186928 0.192112 0.195923 0.201853 0.202456 0.205183 0.207454 0.227737 0.228348 0.231624 0.242808 0.257629 0.262174 0.275865 0.276445 0.281429 0.287337 0.294251 0.306278 0.308987 0.312726 0.315767 0.318256 0.322590 0.322615 0.328232 0.330954 0.338318 0.341917 0.342105 0.346696 0.349649 0.358863 0.362874 0.368611 0.380615 0.389704 0.402407 0.418516 0.418843 0.445050 0.462960 0.465484 0.470359 0.473803 0.492269 0.493321 0.494072 0.495825 0.496835 0.511561 0.514974 0.517340 0.537020 0.548299 0.593203 0.601333 0.635817 0.649631 0.654630 0.704087 0.723345 0.732364 0.748416 0.755164 0.775732 0.776322 0.783883 0.789307 0.798596 0.799637 0.812158 0.812972 0.829344 0.835497 0.846785 0.856455 0.861465 0.881616 0.883714 0.888886 0.890914 0.898974 0.899996 0.919128 0.920676 0.941246 0.960588 0.969544 0.969868 0.975083 0.995393 1.008977 1.009236 1.018224 1.021914 1.031848 1.036724 1.038464 1.055798 1.063848 1.070171 1.081198 1.103098 1.105221 1.110175 1.113362 1.125097 1.155817 1.171513 1.221685 1.278961 1.335028 1.340963 1.421000 1.634408 1.656624 1.789854 1.801366 1.860093 1.860465 1.884468 1.891008 1.921160 1.923665 1.971462 1.974680 22.123295 22.136860 22.422104 22.422988 22.428275 22.428998 22.479592 22.480341 22.545571 22.547587 22.561738 22.570962 22.678308 22.682071 31.377158 31.457005 41.508297 41.513727 52.886677 52.888591 52.917027 52.917204 52.932378 52.934066 52.945782 52.946115 52.969410 52.970101 37.167319 37.167319 37.167301 37.167301 37.167352 37.167352 37.167347 37.167347 37.167031 37.167030 29.117405 29.117408 22.045542 22.043688 15.955840 15.955844 15.955730 15.955736 15.955947 15.955946 15.955508 15.955511 15.956715 15.956747 15.955489 15.955496 15.952909 15.952988 3.527255 3.527203 3.607570 3.607585 3.637198 3.637386 3.761440 3.761438 3.771120 3.771125 2.133695 2.536590 2.588673 1.767564 1.753127 2.083330 1.941614 2.042865 2.199335 2.199760 1.944676 2.027796 1.974469 2.204043 1.890437 2.100163 2.254395 1.783900 1.819757 2.530368 2.870894 2.785225 1.891289 2.562986 2.751907 2.765848 2.603597 2.437346 1.691816 1.859063 2.540265 2.574390 2.142644 2.210506 2.370185 1.928523 2.397368 2.332613 2.981388 2.983989 2.971073 3.032596 2.519690 2.944581 3.154996 3.146804 2.821492 3.152867 2.499205 3.094571 3.102629 3.151588 3.003166 3.023706 3.018030 2.385046 2.449425 2.148678 2.096264 2.115490 2.280470 2.273158 2.350581 2.499277 2.161402 2.050247 2.054357 2.130886 2.128397 2.990919 3.008311 2.235522 2.391447 2.734548 2.889308 2.943061 3.006996 2.761819 2.434792 2.444458 3.004319 3.532681 2.836449 2.626429 3.446169 3.275856 2.858443 1.530525 2.250208 1.661495 2.373010 1.997263 1.244603 1.247889 1.805024 1.601660 1.735898 1.773360 1.289701 1.909227 1.840837 1.818710 1.539874 1.780424 1.569827 1.526726 2.156690 2.291419 2.030193 2.332230 2.183600 2.559360 2.280328 2.289770 1.926552 1.881185 2.575826 2.417850 2.439891 1.683128 2.488503 1.914907 2.023838 1.838816 1.906137 1.992368 1.970198 1.825791 2.014522 2.319429 2.753772 2.863320 2.200508 1.905455 2.153370 2.111909 2.204617 2.009166 1.924881 3.632605 3.377073 2.217309 3.496322 3.309672 2.016176 2.091801 2.276123 2.456212 2.293162 2.398621 2.537849 2.646222 2.197655 2.426329 2.796311 2.674153 3.133086 3.212292 2.925957 2.979343 2.986121 2.816292 2.920911 3.116593 2.793703 2.957625 2.965327 3.027015 3.127279 3.106807 2.996481 2.898831 3.187351 3.146571 3.092952 3.195089 3.126858 2.906680 3.025801 3.050492 3.055800 3.070473 3.081796 3.082465 3.096561 3.046418 3.071761 3.056992 3.175730 3.270662 3.350653 3.069531 3.382849 3.322831 3.133993 3.255232 3.085697 3.080224 3.103301 3.239129 3.153779 3.140846 3.578729 3.742341 3.818882 3.879976 5.176335 5.173574 6.293916 6.284691 6.394909 6.395316 6.428916 6.425604 6.457160 6.454259 6.496044 6.497167 57.407228 57.407369 57.405927 57.405606 57.406973 57.407358 57.399859 57.401080 57.396123 57.396200 57.391652 57.392358 57.384318 57.384645 80.096661 80.050246 105.845312 105.844029 135.439885 135.439477 135.437040 135.437037 135.435244 135.434964 135.432482 135.432424 135.428939 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20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S 1.13102 0.86125 1.03305 0.91480 1.42186 1.16481 1.32286 0.46697 0.35657 0.44661 1.13102 0.86125 1.03304 0.91480 1.42215 1.16804 1.31936 0.46709 0.35835 0.44474 1.13100 0.86128 1.02906 0.91985 1.27368 1.29020 1.34842 0.41795 0.42296 0.46683 1.13100 0.86128 1.02907 0.91983 1.27299 1.29211 1.34719 0.41760 0.42411 0.46599 1.13101 0.86126 1.03205 0.91727 1.40877 1.15894 1.34137 0.46655 0.36173 0.45745 1.13101 0.86126 1.03205 0.91727 1.40910 1.16197 1.33800 0.46668 0.36336 0.45570 1.13101 0.86126 1.03201 0.91737 1.26089 1.30088 1.34744 0.40074 0.42522 0.46017 1.13101 0.86126 1.03201 0.91737 1.26014 1.30279 1.34628 0.40039 0.42635 0.45939 1.13102 0.86125 1.03246 0.91737 1.09768 1.40361 1.40757 0.32541 0.46864 0.48619 1.13102 0.86125 1.03246 0.91737 1.09781 1.40327 1.40778 0.32546 0.46880 0.48600 1.13255 0.85914 0.97543 0.87334 1.28403 1.04401 1.03982 0.43918 0.22971 0.37800 1.13255 0.85914 0.97544 0.87334 1.28406 1.04388 1.03991 0.43920 0.22965 0.37796 1.15915 0.83110 0.83204 0.72378 0.87383 1.03028 1.19376 0.08936 0.14614 0.44623 1.15915 0.83110 0.83205 0.72374 0.87386 1.03027 1.19372 0.08940 0.14613 0.44613 1.17423 0.81396 0.74344 0.48599 0.90507 0.88060 0.85763 0.00022 -0.09992 0.14576 1.17423 0.81396 0.74344 0.48592 0.90509 0.88012 0.85810 -0.00014 -0.09474 0.14095 1.17441 0.81412 0.78404 0.21222 0.88306 0.85188 0.78939 0.05950 0.03352 0.17780 1.17441 0.81412 0.78404 0.21229 0.88307 0.85182 0.78945 0.05962 0.03310 0.17813 1.17439 0.81393 0.76939 0.34375 0.92903 0.75140 0.83756 0.07759 0.06182 0.14009 1.17439 0.81393 0.76939 0.34373 0.92932 0.75281 0.83588 0.07746 0.06351 0.13853 1.17438 0.81392 0.76766 0.34548 0.82327 0.84417 0.85443 0.03920 0.02091 0.15339 1.17438 0.81392 0.76765 0.34548 0.82274 0.84506 0.85407 0.03922 0.02299 0.15138 1.17432 0.81407 0.76577 0.30527 0.92838 0.75518 0.86428 0.06718 0.06829 0.15998 1.17432 0.81407 0.76577 0.30528 0.92860 0.75698 0.86225 0.06713 0.07014 0.15822 1.17433 0.81407 0.76722 0.30934 0.83360 0.84598 0.86586 0.05707 0.08868 0.16765 1.17433 0.81407 0.76722 0.30933 0.83311 0.84705 0.86528 0.05691 0.09041 0.16611 1.17435 0.81408 0.76983 0.30828 0.71997 0.91751 0.89904 0.02132 0.08186 0.16553 1.17435 0.81408 0.76983 0.30829 0.72007 0.91685 0.89960 0.02123 0.08348 0.16398 0.46743 0.14512 0.46743 0.14515 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 F F F F F F F F F F O O N N C C C C C C C C C C C C C C H H -0.119797 -0.119833 -0.161229 -0.161179 -0.136396 -0.136398 -0.136982 -0.136981 -0.131206 -0.131215 -0.255199 -0.255131 -0.325670 -0.325549 0.093022 0.093054 0.220055 0.219961 0.101060 0.101049 0.163191 0.163102 0.097282 0.097252 0.076209 0.076196 0.128217 0.128238 0.387457 0.387419 0.00000 5.46580441e-04 -2.93113701e-04 -4.49564971e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0014 -0.0007 -0.1143 0.1143 -168.0006 -174.3795 -152.1016 6.5029 -0.0072 0.1179 -3.1733 -9.5523 12.7256 6.5029 -0.0072 0.1179 0.5946 0.0547 -14.3642 -0.3750 -0.0123 12.7641 0.6178 0.2414 -8.8336 -43.4130 -19232.4708 -1932.1859 -563.9051 -194.0550 19.7054 -97.4728 4.1883 15.9311 4.3944 -3473.2230 -2980.1128 -419.3026 3.2708 5.7372 -39.6519 0 -1791.1252398 2.265E-9 2.589E-5 -2.3592825,-7.1018926,9.4611751,4.834746,-0.0053514,0.0876907 C01[X(C14H2F10N2O2)] 0.0005466 -0.0002931 -0.0449565 @ 0.000001984 0.000025740 0.000018972 -0.000003715 -0.000024805 0.000018366 0.000008863 -0.000009673 -0.000002579 -0.000008040 0.000010979 -0.000003272 -0.000015788 -0.000031131 -0.000014759 0.000015031 0.000029560 -0.000014907 -0.000001932 0.000004260 0.000001928 0.000001339 -0.000004589 0.000002501 -0.000028869 -0.000010160 -0.000003264 0.000029079 0.000009747 -0.000003029 0.000004454 -0.000044071 0.000006718 0.000000284 0.000045036 -0.000013612 -0.000021951 -0.000039840 0.000009295 0.000016328 0.000058655 0.000006726 0.000027054 -0.000042776 0.000003153 -0.000024205 0.000014371 0.000005073 -0.000043125 0.000100771 -0.000020422 0.000052760 -0.000114293 0.000016633 0.000005729 -0.000018568 -0.000018473 -0.000014399 0.000029183 -0.000023681 -0.000012767 0.000008635 0.000001480 0.000009335 0.000000629 -0.000003582 0.000022975 0.000039870 0.000017308 -0.000027379 -0.000036305 0.000016584 -0.000015875 0.000006751 0.000005372 0.000019081 -0.000002160 0.000004188 0.000031518 0.000010426 0.000003305 -0.000027651 -0.000015292 0.000004884 0.000014993 0.000008881 -0.000005136 -0.000015111 -0.000009832 -0.000015768 418.14603199999976 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000298202 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H2F10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.14603199999976 0 1 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30646.inp" -scrdir="/scratch/" chk=000298202-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298202 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 19 19 19 19 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1 1 1 1 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000027 0.006663 0.002224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320586e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2567.2767412660 284 680 284 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.14603199999976 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.804025 0.000000 4.875335 6.793254 0.000000 6.793351 4.875252 6.241368 0.000000 5.576965 9.330409 2.748208 8.873503 0.000000 9.330373 5.576966 8.873710 2.748320 11.558469 0.000000 2.735611 10.865154 5.574518 9.254090 4.834744 11.896716 0.000000 10.865130 2.735755 9.254268 5.574574 11.896945 4.834747 13.171762 0.000000 4.801186 11.109723 4.811116 10.121106 2.797125 12.864242 2.790166 13.638934 0.000000 11.109609 4.801252 10.121293 4.811172 12.864338 2.797090 13.638741 2.790171 14.417898 0.000000 2.770012 6.758594 4.146188 4.052363 6.076015 6.668253 5.229898 8.566547 6.495001 8.556825 0.000000 6.759864 2.770739 4.052047 4.145549 6.668244 6.075517 8.567606 5.230232 8.557467 6.494809 4.783928 0.000000 4.159007 5.041330 2.738618 3.975989 5.250296 6.597612 6.098364 7.275103 6.527242 7.896394 2.301068 2.669046 0.000000 5.041642 4.158350 3.976073 2.738979 6.597633 5.250501 7.275235 6.097998 7.896508 6.527112 2.668807 2.301149 1.394727 0.000000 2.440953 7.406500 2.439410 5.941748 3.737119 8.664202 3.731154 9.710292 4.246211 10.244060 2.445973 4.945728 2.454659 3.734297 0.000000 7.406778 2.440845 5.941852 2.439425 8.664276 3.737111 9.710445 3.731120 10.244225 4.246148 4.945240 2.445948 3.734258 2.454556 6.163888 0.000000 2.888993 6.331045 2.955462 4.478272 5.000114 7.180835 4.952055 8.443793 5.749025 8.802733 1.270202 4.049816 1.382503 2.373324 1.505333 4.827039 0.000000 6.331685 2.888879 4.478224 2.955345 7.180842 5.000050 8.444235 4.952042 8.803017 5.748942 4.049584 1.270187 2.373375 1.382502 4.827204 1.505325 3.624975 0.000000 1.383131 8.570299 3.703413 6.905395 4.195490 9.580839 2.421820 10.825342 3.704857 11.268411 2.968812 6.252313 3.701958 4.862424 1.420015 7.306971 2.532117 6.049090 0.000000 8.570415 1.383140 6.905497 3.703411 9.580972 4.195477 10.825424 2.421836 11.268586 3.704832 6.251421 2.969139 4.862292 3.701601 7.306862 1.419963 6.048713 2.532095 8.454635 0.000000 3.693859 7.616521 1.400199 6.658029 2.424312 9.379167 4.175140 10.065638 3.693784 10.810444 3.686973 4.966769 2.983536 4.356080 1.416137 6.622388 2.577318 5.174190 2.408788 7.672245 0.000000 7.616622 3.693840 6.658110 1.400190 9.379118 2.424330 10.065560 4.175203 10.810410 3.693804 4.966531 3.686586 4.356001 2.983627 6.622297 1.416152 5.174073 2.577241 7.672188 2.408813 7.230901 0.000000 4.191784 8.875808 2.392845 8.042210 1.385285 10.771161 3.697159 11.390560 2.418291 12.207613 4.876342 6.235160 4.375420 5.756195 2.478700 8.007179 3.873396 6.542708 2.810229 9.016928 1.405455 8.634998 0.000000 8.875799 4.191786 8.042345 2.392890 10.771154 1.385284 11.390399 3.697196 12.207560 2.418302 6.234842 4.875959 5.756108 4.375454 8.007058 2.478660 6.542555 3.873305 9.016804 2.810216 8.635009 1.405458 10.038766 0.000000 2.382511 9.714494 4.189771 8.250726 3.700571 10.950437 1.384911 12.074622 2.418947 12.620517 4.350493 7.309394 4.895791 6.150897 2.472093 8.587711 3.839144 7.260462 1.409440 9.698204 2.790313 9.012057 2.433054 10.373398 0.000000 9.714513 2.382585 8.250891 4.189827 10.950599 3.700580 12.074612 1.384910 12.620658 2.418938 7.308525 4.350643 6.150781 4.895512 8.587583 2.472055 7.260101 3.839114 9.698140 1.409440 9.012126 2.790377 10.373524 2.433087 10.981459 0.000000 3.679151 9.854789 3.685462 8.753902 2.420086 11.493598 2.414852 12.335846 1.382213 13.053697 5.142902 7.305930 5.170355 6.529323 2.864006 8.898299 4.367185 7.475387 2.441210 9.952215 2.427535 9.441235 1.407772 10.836185 1.407526 11.289777 0.000000 9.854741 3.679183 8.754056 3.685510 11.493671 2.420077 12.335712 2.414864 13.053715 1.382218 7.305290 5.142727 6.529203 5.170210 8.898147 2.863937 7.475103 4.367099 9.952080 2.441176 9.441262 2.427557 10.836234 1.407789 11.289676 1.407524 11.693373 0.000000 4.774953 4.844510 2.181484 4.644729 4.767750 7.167058 6.368276 7.286427 6.387853 8.210234 3.269068 2.238503 1.027519 2.043587 2.742001 3.966787 2.173404 2.470233 4.082202 4.908555 2.786011 4.823499 4.109181 6.207297 5.083906 6.273487 5.098911 6.828531 0.000000 4.844338 4.773950 4.645105 2.182459 7.167241 4.768158 7.286211 6.367576 8.210257 6.387604 2.238186 3.269100 2.043575 1.027519 3.966723 2.741776 2.470138 2.173366 4.908391 4.081568 4.823653 2.786206 6.207433 4.109264 6.273357 5.083368 6.828555 5.098640 2.916663 0.000000 C14H2F10N2O2 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 0 418.14603199999976 AuxInfo=1/0/N:15,16,19,21,20,22,25,23,26,24,27,28,17,18,1,3,2,4,7,5,8,6,9,10,13,14,11,12/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,27.1,28.1/rA:30FFFFFFFFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;;;;;s13;;;s11s13s15;s12s14s16;s1s15;s2s16;s3s15;s4s16;s5s21;s6s22;s7s19;s8s20;s9s23s25;s10s24s26;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293075 0.0579061 0.0537804 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= 14878 NPrTT= 80794 LenC2= 10561 LenP2D= 33451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 253 253 254 254 254 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1790.82263378652 -1789.46452043961 1.358113346908 -1790.28566629257 -0.821145852963 -1791.08645853566 -0.800792243082 -1791.09176567075 -0.005307135091 -1791.12272062855 -0.030954957806 -1791.12477374577 -0.002053117221 -1791.12517390145 -0.000400155672 -1791.12518961937 -0.000015717923 -1791.12522184766 -0.000032228296 -1791.12523352772 -0.000011680054 -1791.12521591589 0.000017611826 -1791.12523645733 -0.000020541434 -1791.12523735042 -0.000000893093 -1791.12523735111 -0.000000000688 -1791.12523735121 -0.000000000101 -1791.12523735124 -0.000000000034 -1791.12523735125 -0.000000000005 -1791.12523735 18 1.783675334561e+03 -9.360377735688e+03 3.218300422510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264442 IEndB= 264442 NGot= 402653184 MDV= 402486323 LenX= 402486323 LenY= 402405226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.00D-14 1.08D-09 XBig12= 7.55D+02 1.60D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.00D-14 1.08D-09 XBig12= 2.52D+02 3.80D+00. 90 vectors produced by pass 2 Test12= 2.00D-14 1.08D-09 XBig12= 2.01D+00 2.64D-01. 90 vectors produced by pass 3 Test12= 2.00D-14 1.08D-09 XBig12= 3.28D-03 4.98D-03. 90 vectors produced by pass 4 Test12= 2.00D-14 1.08D-09 XBig12= 1.68D-06 1.08D-04. 41 vectors produced by pass 5 Test12= 2.00D-14 1.08D-09 XBig12= 3.02D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 2.00D-14 1.08D-09 XBig12= 9.69D-14 2.68D-08. 3 vectors produced by pass 7 Test12= 2.00D-14 1.08D-09 XBig12= 5.08D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 497 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.936 4.490 178.118 -0.004 0.009 94.691 546.668 19.874 463.696 -0.009 0.055 172.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3463.300S 2018-04-20T21:13:03.000+02:00 -24.34592 -24.34590 -24.34259 -24.34258 -24.33910 -24.33909 -24.33658 -24.33658 -24.33014 -24.33014 -18.78522 -18.78521 -14.11423 -14.11419 -10.06914 -10.06913 -10.06820 -10.06819 -10.06527 -10.06526 -10.06441 -10.06440 -10.06309 -10.06308 -10.06209 -10.06209 -10.00622 -10.00620 -1.18507 -1.18506 -1.17951 -1.17950 -1.17287 -1.17286 -1.16617 -1.16616 -1.16052 -1.16052 -1.03598 -0.99659 -0.94943 -0.87749 -0.87684 -0.82935 -0.78076 -0.76723 -0.75815 -0.75810 -0.68217 -0.65872 -0.64079 -0.63999 -0.63421 -0.61778 -0.57518 -0.57104 -0.56685 -0.56311 -0.54910 -0.54102 -0.53017 -0.52462 -0.51930 -0.51887 -0.51495 -0.49982 -0.49649 -0.49502 -0.49297 -0.48965 -0.47783 -0.45928 -0.45892 -0.45598 -0.44916 -0.44208 -0.42552 -0.42537 -0.41978 -0.41878 -0.41002 -0.40496 -0.40280 -0.39916 -0.39910 -0.39612 -0.39427 -0.38530 -0.38224 -0.38102 -0.38083 -0.36580 -0.36554 -0.35150 -0.34409 -0.32156 -0.28652 -0.28531 -0.27433 -0.27417 -0.26862 -0.25456 -0.23581 -0.13622 -0.12165 -0.10013 -0.10001 -0.09155 -0.09020 -0.05774 -0.04244 -0.02199 -0.01955 0.00508 0.00778 0.03043 0.04362 0.05035 0.06003 0.06068 0.06581 0.08034 0.09434 0.09823 0.13711 0.14839 0.16407 0.17375 0.18534 0.18693 0.19210 0.19591 0.20185 0.20245 0.20518 0.20745 0.22773 0.22835 0.23162 0.24281 0.25762 0.26217 0.27586 0.27644 0.28143 0.28734 0.29425 0.30628 0.30899 0.31273 0.31577 0.31825 0.32259 0.32261 0.32823 0.33095 0.33832 0.34192 0.34210 0.34670 0.34965 0.35886 0.36287 0.36861 0.38061 0.38970 0.40241 0.41852 0.41884 0.44505 0.46297 0.46548 0.47036 0.47380 0.49227 0.49332 0.49407 0.49582 0.49684 0.51156 0.51497 0.51734 0.53702 0.54830 0.59321 0.60133 0.63582 0.64964 0.65463 0.70409 0.72335 0.73237 0.74842 0.75516 0.77573 0.77632 0.78388 0.78931 0.79860 0.79964 0.81216 0.81297 0.82934 0.83550 0.84679 0.85646 0.86147 0.88162 0.88371 0.88889 0.89091 0.89897 0.90000 0.91913 0.92067 0.94125 0.96059 0.96955 0.96987 0.97508 0.99539 1.00898 1.00924 1.01823 1.02192 1.03185 1.03673 1.03846 1.05580 1.06384 1.07018 1.08120 1.10310 1.10522 1.11018 1.11336 1.12510 1.15582 1.17151 1.22168 1.27896 1.33504 1.34097 1.42099 1.63441 1.65663 1.78985 1.80136 1.86009 1.86046 1.88446 1.89100 1.92116 1.92366 1.97146 1.97468 22.12330 22.13686 22.42210 22.42299 22.42828 22.42900 22.47959 22.48034 22.54557 22.54759 22.56174 22.57096 22.67831 22.68207 31.37716 31.45701 41.50830 41.51373 52.88668 52.88859 52.91703 52.91720 52.93238 52.93407 52.94578 52.94611 52.96941 52.97010 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 F F F F F F F F F F O O N N C C C C C C C C C C C C C C H H -0.119794 -0.119832 -0.161234 -0.161183 -0.136391 -0.136394 -0.136980 -0.136981 -0.131204 -0.131214 -0.255192 -0.255125 -0.325637 -0.325521 0.092991 0.093038 0.220011 0.219918 0.101038 0.101019 0.163247 0.163162 0.097273 0.097241 0.076209 0.076200 0.128224 0.128242 0.387453 0.387417 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 21 22 23 24 25 26 27 28 F F F F F F F F F F O O N N C C C C C C C C C C C C C C -0.119794 -0.119832 -0.161234 -0.161183 -0.136391 -0.136394 -0.136980 -0.136981 -0.131204 -0.131214 -0.255192 -0.255125 0.061816 0.061897 0.092991 0.093038 0.220011 0.219918 0.101038 0.101019 0.163247 0.163162 0.097273 0.097241 0.076209 0.076200 0.128224 0.128242 0.00000 6.32419917e-04 3.27425141e-05 4.49605214e-02 3.35936096e+02 4.49018549e+00 1.78118142e+02 -3.78319132e-03 8.56936415e-03 9.46914107e+01 -3.0178 -2.2770 -0.0008 -0.0004 0.0007 1.7900 8.5102 18.6672 19.4223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5097 18.6642 19.4205 30.9800 67.8095 71.6191 95.9338 116.7833 118.8862 120.3916 147.0956 148.8248 160.8937 173.7756 201.3501 204.7712 256.6243 256.6434 264.8808 265.5904 271.0088 290.7277 291.2231 300.5993 301.7777 310.5152 334.7937 344.3017 362.0023 368.9283 369.2327 392.5720 424.2441 424.4851 446.9085 474.2920 480.1804 545.4363 546.5264 574.0224 578.9371 632.7187 635.9681 640.0085 640.2923 687.5719 703.0160 718.0680 732.9493 753.5006 768.9615 784.6480 786.2420 878.6878 925.0403 929.3737 963.1811 1036.1281 1042.4605 1072.3755 1073.2503 1133.2645 1187.9534 1226.2719 1258.1546 1270.9639 1356.0566 1359.9629 1362.5845 1368.4056 1411.0485 1435.8265 1437.5775 1468.4780 1472.2294 1531.7147 1547.6646 1584.7199 1597.3313 1608.8325 1620.7989 1621.3464 3472.7500 3483.0088 17.5914 14.1890 13.8121 14.7933 15.1543 12.8105 10.7312 15.2300 18.5380 16.0076 15.1639 15.9037 16.2719 12.8457 13.8262 13.6697 17.5355 18.5560 17.2806 18.4123 9.4126 17.6691 16.6917 13.3180 10.1130 15.6739 15.7713 14.2191 10.5599 12.6127 12.4996 12.2657 15.9950 16.0528 9.7890 16.0533 13.8971 17.2603 16.6622 3.7993 11.5937 1.8410 1.2017 5.8853 8.0090 12.2815 7.3965 6.8162 12.7329 10.4391 11.5419 11.9319 11.0048 12.1493 13.6291 13.8101 8.2503 5.4807 9.9885 13.3014 13.5435 10.5657 3.0273 4.8470 3.1103 4.3012 8.8707 11.9759 10.2547 12.1008 3.0365 12.3425 12.2565 11.9444 10.8400 2.0924 12.7090 10.2377 12.0241 8.4822 11.9967 12.0299 1.0816 1.0796 0.0008 0.0029 0.0031 0.0084 0.0411 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