Gaussian 09 GINC-KIMIK2021 CBGUSER 000078403 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19820.inp" -scrdir="/scratch/" chk=000078403.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078403 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 4 8 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 9 22 23 10 24 25 11 26 27 1.4697 1.4696 1.4626 1.1604 1.5294 1.0978 1.0925 1.5297 1.0967 1.098 1.5244 1.0976 1.0961 1.5244 1.0959 1.0975 1.0955 1.0969 1.528 1.0979 1.0972 1.5289 1.098 1.0943 1.469 1.096 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 5 5 12 1 1 1 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 8 8 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 111.1908 110.4721 110.4728 111.1379 111.0806 112.2644 109.7425 104.6338 107.735 111.1536 109.8294 110.8435 108.0592 109.5612 107.2759 111.3423 109.6256 109.7906 109.4127 109.6229 106.9437 111.3184 109.7432 109.5574 109.7114 109.4563 106.9528 110.4553 110.1038 109.4945 110.1008 109.4969 107.1252 110.3356 111.1823 109.5349 110.119 108.347 107.228 111.1982 110.2155 112.0646 109.9043 106.1072 107.1965 111.0874 109.8361 109.9101 109.4902 109.3372 107.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 2 2 11 11 10 10 17 17 -1 -2 180.1101 estimate D2E/DX2|estimate D2E/DX2 179.9541 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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 12 13 5 12 13 6 14 15 6 14 15 9 22 23 9 22 23 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 58.9546 -63.5369 175.7607 -178.0102 59.4983 -61.2041 -58.966 -178.4962 63.1385 177.9992 58.4691 -59.8963 61.4022 -61.0799 -179.4086 -175.1458 62.3721 -55.9566 -55.8068 65.4036 -177.3935 67.4551 -171.3345 -54.1316 -177.1916 -55.9812 61.2216 55.8112 177.4614 -65.3924 176.3915 -61.9583 55.1879 -67.0347 54.6155 171.7617 52.33 174.1414 -68.3288 -69.0047 52.8067 170.3366 174.0142 -64.1744 53.3555 -52.319 -174.1321 68.3383 -173.9877 64.1992 -53.3304 68.9438 -52.8694 -170.3989 179.1383 57.0013 -62.2877 -57.7576 -179.8945 60.8164 59.23 -62.9069 177.804 178.3952 -60.3226 57.2559 -59.2876 61.9946 179.5731 56.2968 177.579 -64.8425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4552 LenP2D= 15752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.31D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00243 0.00412 0.00613 0.00638 0.01020 0.01762 0.02315 0.03143 0.03748 0.04093 0.04361 0.04464 0.04582 0.04661 0.04891 0.04983 0.05086 0.05614 0.05686 0.05938 0.05965 0.06122 0.06137 0.06762 0.07941 0.08001 0.08021 0.08092 0.08117 0.08498 0.09008 0.09089 0.09316 0.09572 0.11929 0.11998 0.12434 0.12883 0.14890 0.16033 0.16300 0.16368 0.18893 0.21230 0.21714 0.22956 0.24856 0.28144 0.29087 0.29294 0.29550 0.30075 0.30873 0.33316 0.33862 0.33912 0.33920 0.33952 0.33980 0.33993 0.34037 0.34077 0.34101 0.34116 0.34136 0.34182 0.34269 0.34464 0.34721 0.35335 0.35929 0.36376 0.39438 1.21406 RFO step: Lambda=-7.17185413D-09. 1 2 0.00070426 0.00000044 0.00000027 0.00000013 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 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 2.80877 2.81007 2.79755 2.25558 2.91558 2.12399 2.08737 2.91301 2.09061 2.12293 2.92123 2.09197 2.09206 2.92164 2.09212 2.09212 2.09066 2.09762 2.91816 2.12285 2.09449 2.93785 2.08684 2.08793 2.78296 2.09326 2.09377 1.93753 1.97279 1.95835 1.94046 1.93052 1.90295 1.90516 1.91220 1.87121 1.93871 1.88977 1.94020 1.91884 1.90165 1.87355 1.93549 1.89635 1.90733 1.91207 1.93200 1.87941 1.93287 1.90925 1.89641 1.93237 1.91190 1.87993 1.91942 1.92904 1.90904 1.93016 1.90865 1.86667 1.96727 1.95396 1.87741 1.90816 1.89217 1.86056 1.93246 1.90040 1.93611 1.92247 1.90067 1.87081 1.96975 1.92006 1.92021 1.89365 1.89333 1.86350 3.12915 3.14683 1.03012 -1.08956 3.14015 -3.03474 1.12877 -0.92471 -1.03580 3.13880 1.08486 3.02117 0.91259 -1.14135 1.29277 -0.86716 -2.90555 -2.78312 1.34014 -0.69826 -0.98382 1.11865 -3.11831 1.15062 -3.03010 -0.98387 -3.08839 -0.98592 1.06030 0.99397 3.12850 -1.10672 3.08533 -1.06332 0.98464 -1.14910 0.98544 3.03340 0.93446 3.07052 -1.16191 -1.15865 0.97741 3.02816 3.05453 -1.09260 0.95816 -0.93941 -3.07481 1.15720 -3.06038 1.08740 -0.96377 1.15203 -0.98337 -3.03455 3.07522 0.95913 -1.09559 -1.02292 -3.13900 1.08946 0.99893 -1.11715 3.11130 3.11993 -1.04564 1.00263 -1.06026 1.05736 3.10562 0.98670 3.10432 -1.13060 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00018 -0.00002 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00006 0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00007 0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00009 -0.00003 -0.00003 -0.00004 0.00003 -0.00001 -0.00006 0.00008 0.00001 -0.00003 -0.00003 0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00008 -0.00009 -0.00033 -0.00035 -0.00035 0.00002 -0.00005 0.00002 0.00019 0.00012 0.00019 -0.00110 -0.00108 -0.00103 -0.00128 -0.00126 -0.00121 -0.00006 -0.00009 -0.00008 -0.00005 -0.00008 -0.00008 -0.00002 -0.00005 -0.00004 0.00008 0.00007 0.00012 0.00009 0.00009 0.00014 0.00012 0.00012 0.00017 0.00016 0.00020 0.00022 0.00019 0.00022 0.00025 0.00019 0.00023 0.00025 -0.00015 -0.00017 -0.00019 -0.00017 -0.00019 -0.00021 -0.00018 -0.00020 -0.00022 -0.00072 -0.00069 -0.00080 -0.00073 -0.00071 -0.00081 -0.00075 -0.00072 -0.00083 0.00033 0.00033 0.00032 0.00037 0.00037 0.00036 0.00038 0.00038 0.00037 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00009 -0.00007 -0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00010 -0.00008 0.00006 -0.00009 0.00004 0.00002 -0.00010 0.00006 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00006 0.00014 0.00013 0.00014 -0.00011 -0.00013 -0.00011 -0.00011 -0.00006 -0.00008 0.00016 0.00020 0.00019 0.00025 0.00012 0.00006 -0.00003 -0.00016 -0.00021 -0.00010 -0.00007 -0.00006 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 -0.00007 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00004 0.00007 0.00017 0.00019 0.00022 0.00019 0.00022 0.00025 0.00021 0.00021 0.00020 0.00011 0.00010 0.00009 0.00012 0.00011 0.00010 0.00005 0.00010 0.00003 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00012 -0.00010 -0.00025 -0.00003 -0.00003 0.00000 0.00006 0.00000 0.00001 0.00001 -0.00005 -0.00004 0.00005 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00006 0.00008 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00005 0.00007 -0.00011 0.00002 -0.00006 0.00003 -0.00004 -0.00002 0.00007 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00007 0.00004 0.00005 -0.00045 -0.00048 -0.00047 -0.00009 -0.00012 -0.00006 0.00035 0.00032 0.00038 -0.00085 -0.00096 -0.00097 -0.00130 -0.00142 -0.00142 -0.00016 -0.00016 -0.00014 -0.00018 -0.00018 -0.00016 -0.00013 -0.00014 -0.00012 0.00014 0.00014 0.00018 0.00011 0.00010 0.00015 0.00016 0.00016 0.00020 0.00015 0.00020 0.00022 0.00015 0.00019 0.00022 0.00016 0.00021 0.00023 -0.00013 -0.00018 -0.00019 -0.00018 -0.00023 -0.00024 -0.00017 -0.00022 -0.00023 -0.00070 -0.00065 -0.00073 -0.00057 -0.00052 -0.00059 -0.00056 -0.00051 -0.00058 0.00054 0.00053 0.00052 0.00048 0.00047 0.00046 0.00050 0.00049 0.00048 2.80882 2.81016 2.79758 2.25555 2.91556 2.12398 2.08734 2.91297 2.09060 2.12290 2.92121 2.09198 2.09203 2.92162 2.09210 2.09211 2.09064 2.09763 2.91810 2.12287 2.09447 2.93782 2.08683 2.08791 2.78295 2.09325 2.09375 1.93741 1.97268 1.95810 1.94043 1.93048 1.90294 1.90522 1.91220 1.87122 1.93872 1.88972 1.94016 1.91889 1.90169 1.87355 1.93546 1.89636 1.90736 1.91207 1.93198 1.87940 1.93281 1.90932 1.89641 1.93236 1.91189 1.87994 1.91937 1.92909 1.90903 1.93019 1.90862 1.86667 1.96731 1.95402 1.87730 1.90818 1.89211 1.86059 1.93242 1.90038 1.93618 1.92246 1.90064 1.87085 1.96976 1.92002 1.92024 1.89367 1.89332 1.86349 3.12914 3.14677 1.03019 -1.08952 3.14020 -3.03518 1.12829 -0.92518 -1.03589 3.13869 1.08481 3.02152 0.91291 -1.14097 1.29192 -0.86812 -2.90652 -2.78443 1.33872 -0.69968 -0.98397 1.11850 -3.11845 1.15044 -3.03028 -0.98404 -3.08853 -0.98606 1.06019 0.99410 3.12864 -1.10654 3.08544 -1.06322 0.98479 -1.14894 0.98559 3.03360 0.93461 3.07072 -1.16169 -1.15850 0.97760 3.02838 3.05469 -1.09239 0.95839 -0.93954 -3.07499 1.15702 -3.06056 1.08717 -0.96401 1.15186 -0.98359 -3.03478 3.07451 0.95848 -1.09632 -1.02349 -3.13952 1.08887 0.99837 -1.11766 3.11073 3.12047 -1.04510 1.00315 -1.05978 1.05783 3.10608 0.98720 3.10481 -1.13012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.003465 0.000704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294114e-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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 3 4 8 11 5 12 13 6 14 15 7 16 17 7 18 19 20 21 9 22 23 10 24 25 11 26 27 1.4863 1.487 1.4804 1.1936 1.5429 1.124 1.1046 1.5415 1.1063 1.1234 1.5459 1.107 1.1071 1.5461 1.1071 1.1071 1.1063 1.11 1.5442 1.1234 1.1084 1.5546 1.1043 1.1049 1.4727 1.1077 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 1 5 5 12 1 1 1 6 6 14 3 3 3 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 1 1 1 9 9 22 8 8 8 10 10 24 9 9 9 11 11 26 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 8 8 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 111.0123 113.0324 112.2054 111.1802 110.6105 109.0308 109.1579 109.5608 107.2127 111.0798 108.2759 111.1653 109.9414 108.9563 107.3464 110.8952 108.6528 109.2821 109.5534 110.6952 107.682 110.7451 109.3917 108.6564 110.7169 109.5436 107.7122 109.9749 110.526 109.3798 110.5897 109.3574 106.9523 112.716 111.9534 107.5675 109.3296 108.4134 106.6022 110.7219 108.8849 110.9311 110.1495 108.9003 107.1898 112.8584 110.0115 110.0199 108.4984 108.4797 106.7707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 2 11 10 17 -1 179.2872 -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 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 22 22 22 23 23 23 8 8 8 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 12 13 5 12 13 6 14 15 6 14 15 9 22 23 9 22 23 7 16 17 7 16 17 7 16 17 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 59.0217 -62.4272 179.9171 -173.8775 64.6736 -52.9821 -59.3469 179.8402 62.1581 173.1005 52.2875 -65.3946 74.0701 -49.6844 -166.476 -159.4612 76.7843 -40.0073 -56.3685 64.0942 -178.6658 65.9255 -173.6118 -56.3718 -176.9519 -56.4892 60.7508 56.9501 179.2499 -63.4103 176.7764 -60.9238 56.4159 -65.8385 56.4613 173.801 53.5409 175.9279 -66.5726 -66.3858 56.0013 173.5008 175.0119 -62.6011 54.8984 -53.8241 -176.1735 66.3029 -175.3471 62.3036 -55.2201 66.0063 -56.3431 -173.8667 176.1969 54.9543 -62.7728 -58.609 -179.8515 62.4214 57.2343 -64.0083 178.2646 178.759 -59.9105 57.4464 -60.7484 60.582 177.939 56.5338 177.8643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919503 0.000000 1.469653 6.039611 0.000000 1.469619 7.247624 2.425100 0.000000 2.473911 7.320221 1.529449 2.900224 0.000000 2.474290 8.376442 2.900749 1.529657 2.504346 0.000000 2.922608 8.501289 2.521941 2.521689 1.524432 1.524353 0.000000 1.462644 4.920139 2.408909 2.408892 3.772879 3.773205 4.291435 0.000000 2.455056 3.485842 2.889336 3.763988 4.272462 4.926064 5.202148 1.527960 0.000000 3.811316 2.629409 4.294179 4.929120 5.745956 6.250352 6.612234 2.522267 1.528946 0.000000 4.927012 1.160365 5.177173 6.193324 6.541432 7.397663 7.612787 3.824123 2.472250 1.469045 0.000000 2.127368 6.298231 1.097813 2.723142 2.163042 3.330777 2.825981 2.673536 3.284250 4.457976 5.405522 0.000000 2.137809 5.284193 1.092541 3.390362 2.092170 3.875126 3.420927 2.702217 2.553793 3.951689 4.558226 1.769054 0.000000 2.110953 7.429468 3.376273 1.096738 3.887217 2.140751 3.454596 2.645964 4.035849 5.025032 6.345957 3.724588 4.226555 0.000000 2.124548 7.522898 2.716520 1.098000 3.323203 2.161050 2.819602 2.673187 4.113160 5.104397 6.434773 2.553338 3.736491 1.767394 0.000000 2.768357 7.294848 2.161424 3.342393 1.097644 2.813904 2.154301 4.096452 4.396079 5.922053 6.594586 3.065438 2.385445 4.147828 4.026612 0.000000 3.416825 7.661505 2.162357 3.880035 1.096074 3.452618 2.155814 4.565534 4.893715 6.311271 6.975208 2.458001 2.422582 4.915046 4.115435 1.762794 0.000000 3.416548 9.328395 3.880506 2.161779 3.453137 1.095862 2.156714 4.564997 5.849276 7.082348 8.308858 4.123916 4.904296 2.481282 2.457611 3.818910 4.281044 0.000000 2.767641 8.422729 3.342238 2.160636 2.813930 1.097509 2.154688 4.095562 5.074375 6.444514 7.499762 4.032311 4.132039 2.435136 3.063769 2.680722 3.818740 1.762620 0.000000 3.895597 9.381577 3.470342 3.470189 2.161493 2.161386 1.095499 5.313471 6.150851 7.603321 8.541914 3.833469 4.234493 4.277930 3.827877 2.444650 2.519430 2.520673 2.445530 0.000000 3.374093 8.826054 2.828272 2.828029 2.154823 2.154786 1.096942 4.547589 5.550328 6.850298 7.906564 2.691785 3.785748 3.813997 2.684592 3.055832 2.441727 2.442817 3.056135 1.763834 0.000000 2.122549 5.223504 2.685763 2.696159 4.114456 4.121812 4.509125 1.097903 2.166589 2.751514 4.108293 2.480598 3.082305 3.042194 2.491891 4.676770 4.766033 4.776003 4.682588 5.592408 4.497826 0.000000 2.101548 5.222165 3.362220 2.619748 4.571253 4.038863 4.881533 1.097228 2.143364 2.735702 4.102690 3.676361 3.707863 2.378449 2.973521 4.780945 5.468790 4.696886 4.235499 5.858403 5.194706 1.767166 0.000000 2.690492 3.552784 3.243086 4.035277 4.375711 5.010342 5.360881 2.167852 1.097955 2.164768 2.722189 3.919293 2.810619 4.196991 4.630045 4.221470 5.066199 5.986353 4.917890 6.195837 5.903385 3.077323 2.498720 0.000000 2.757763 3.462856 2.593015 4.141770 3.958663 5.142469 5.092471 2.188226 1.094290 2.112702 2.638098 2.881570 1.953761 4.654124 4.391644 4.160313 4.356697 6.114575 5.369377 6.014024 5.368513 2.537455 3.072857 1.764486 0.000000 4.110294 3.167893 4.901989 5.045697 6.305956 6.422205 7.016645 2.767130 2.162470 1.096041 2.105666 5.131780 4.705456 4.900161 5.278258 6.420879 6.998637 7.175812 6.541732 7.999769 7.303169 3.096089 2.524687 2.510637 3.032140 0.000000 4.104357 3.165773 4.452183 5.068959 5.972728 6.460751 6.751108 2.743963 2.163584 1.096273 2.103913 4.342226 4.219257 5.236725 5.005224 6.334318 6.455975 7.213651 6.826588 7.796550 6.813139 2.516188 3.058043 3.071953 2.472300 1.763353 0.000000 3.1579775 0.4148524 0.3798286 -9.91373 -9.91176 -9.90816 -9.88640 -9.88596 -9.88542 -0.85746 -0.84750 -0.75168 -0.72276 -0.68632 -0.64998 -0.58505 -0.56507 -0.53791 -0.49547 -0.47465 -0.45075 -0.43940 -0.41646 -0.40352 -0.40077 -0.38506 -0.37184 -0.36406 -0.34971 -0.33596 -0.32343 -0.31157 -0.30657 -0.29589 -0.29281 -0.29049 -0.28077 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15938 0.83083 0.83259 0.76008 0.90479 0.91102 1.20816 0.04367 0.02550 0.36224 1.16035 0.82967 0.94745 0.72656 0.98118 0.92101 0.84336 0.17781 0.19656 0.21104 1.17426 0.81420 0.73149 0.61339 0.92593 0.83434 0.90091 0.12332 0.07323 0.17654 1.17429 0.81418 0.73298 0.60987 0.84020 0.88297 0.92974 0.05014 0.14169 0.20778 1.17424 0.81421 0.72397 0.61318 0.86187 0.89812 0.92192 0.05650 0.15677 0.20004 1.17424 0.81421 0.72457 0.61033 0.88414 0.88273 0.91476 0.11044 0.10412 0.18635 1.17425 0.81426 0.72540 0.59488 0.89523 0.87253 0.91246 0.15444 0.07878 0.18763 1.17429 0.81415 0.73408 0.60820 0.82598 0.90434 0.92554 0.01525 0.14249 0.20289 1.17424 0.81419 0.72689 0.61498 0.83969 0.90703 0.93523 0.03923 0.14514 0.20682 1.17420 0.81423 0.72703 0.63456 0.85629 0.90666 0.94789 0.06239 0.14204 0.17419 1.17463 0.81371 0.78430 0.31899 0.88990 0.84567 0.79479 0.16088 0.18023 0.20966 0.51996 0.30188 0.52409 0.25888 0.52106 0.26014 0.52037 0.30311 0.51628 0.27106 0.51869 0.28406 0.51866 0.28439 0.51636 0.27199 0.52030 0.26010 0.51868 0.28704 0.52027 0.30205 0.52033 0.26243 0.51350 0.24303 0.52007 0.24971 0.50999 0.24285 0.50944 0.24510 -3.8347 -2.1830 -1.6105 4.6973 -91.2578 -66.3869 -68.2178 -9.7973 -3.0992 -0.5224 -15.9703 8.9006 7.0697 -9.7973 -3.0992 -0.5224 -137.3305 -2.1719 2.9393 1.6346 -45.5268 -13.6418 9.9650 0.5267 2.4889 -3.1019 -4125.9699 -465.1963 -150.6664 -205.0611 -85.0579 1.1936 -9.5723 -0.3194 1.7732 -650.8895 -568.4010 -105.3135 -12.4096 -1.8711 0.2166 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 0 136.1097 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.070158 0.000000 1.486335 6.468609 0.000000 1.487024 7.356769 2.450604 0.000000 2.499336 7.706280 1.542858 2.929437 0.000000 2.497269 8.484967 2.930285 1.541499 2.532358 0.000000 2.951723 8.818226 2.543885 2.540645 1.545850 1.546063 0.000000 1.480399 5.001335 2.474383 2.463078 3.834502 3.824461 4.365933 0.000000 2.518294 3.563857 3.145922 3.815767 4.463623 4.970257 5.362977 1.544225 0.000000 3.879312 2.666224 4.549846 4.978039 5.956921 6.297139 6.787093 2.549597 1.554641 0.000000 5.037690 1.193600 5.539138 6.267012 6.856761 7.471922 7.867654 3.871973 2.522781 1.472681 0.000000 2.156069 6.907724 1.123967 2.741330 2.186754 3.355481 2.833479 2.791794 3.666289 4.848825 5.930940 0.000000 2.121322 5.721016 1.104589 3.402852 2.177544 3.928981 3.498931 2.667882 2.763031 4.152798 4.909417 1.793934 0.000000 2.113513 7.327030 3.397951 1.106305 3.929331 2.182520 3.501113 2.636129 3.945057 4.912478 6.223614 3.738436 4.219687 0.000000 2.163241 7.788639 2.747442 1.123408 3.352928 2.182513 2.825631 2.791647 4.287360 5.279377 6.653057 2.558161 3.749414 1.796400 0.000000 2.770344 7.531200 2.167592 3.350799 1.107025 2.821490 2.181891 4.105308 4.470525 6.021559 6.774724 3.094274 2.473089 4.167867 4.046670 0.000000 3.447999 8.184622 2.175792 3.923978 1.107068 3.501363 2.196550 4.640567 5.148315 6.597872 7.404444 2.485237 2.510556 4.969948 4.157627 1.787621 0.000000 3.447636 9.418865 3.928019 2.176043 3.501733 1.107102 2.197039 4.629294 5.895225 7.123402 8.368245 4.165330 4.972170 2.518761 2.482851 3.843911 4.357682 0.000000 2.762215 8.357418 3.343897 2.166504 2.818169 1.107100 2.182007 4.089286 4.993779 6.368184 7.419815 4.042600 4.159453 2.478170 3.091160 2.655970 3.842487 1.788053 0.000000 3.945561 9.694235 3.507256 3.505144 2.193841 2.194840 1.106330 5.398849 6.307713 7.775851 8.793239 3.849732 4.343669 4.348513 3.841503 2.502525 2.562047 2.561606 2.505725 0.000000 3.387233 9.238901 2.836806 2.830719 2.181872 2.181769 1.110015 4.625019 5.763915 7.080422 8.240741 2.669323 3.841673 3.841026 2.657432 3.094372 2.497358 2.499553 3.094549 1.781076 0.000000 2.167250 5.293255 2.696711 2.896258 4.177162 4.312488 4.663356 1.123362 2.189741 2.777433 4.145617 2.546913 2.906183 3.209098 2.777535 4.685781 4.814833 5.019934 4.807209 5.755047 4.661019 0.000000 2.100123 5.283754 3.397226 2.536362 4.596589 3.978126 4.856637 1.108354 2.166641 2.745940 4.129348 3.698534 3.720469 2.227804 2.900239 4.801067 5.507620 4.608336 4.175315 5.856444 5.133236 1.789384 0.000000 2.726760 3.658641 3.512246 3.975894 4.559379 4.931719 5.445808 2.169800 1.104308 2.195264 2.797682 4.276870 3.149183 3.973942 4.688530 4.305603 5.334570 5.877976 4.710163 6.277916 6.035180 3.098283 2.510962 0.000000 2.818409 3.595231 2.888764 4.258978 4.185165 5.253750 5.327856 2.196464 1.104883 2.179559 2.746453 3.382547 2.163747 4.631946 4.661689 4.216952 4.664283 6.255836 5.320190 6.236327 5.696106 2.552533 3.095158 1.778048 0.000000 4.154890 3.198119 5.109895 5.011637 6.465641 6.381565 7.103032 2.795169 2.196030 1.107707 2.104983 5.425701 4.897022 4.703153 5.339326 6.504000 7.226711 7.099562 6.409924 8.087379 7.416078 3.130152 2.529510 2.540318 3.098696 0.000000 4.180042 3.197800 4.673777 5.190754 6.180547 6.590670 6.974107 2.775577 2.196338 1.107974 2.104943 4.713738 4.315450 5.221991 5.258335 6.427808 6.723496 7.366654 6.835983 8.019030 7.097308 2.535557 3.064821 3.109962 2.549820 1.778449 0.000000 3.1501695 0.3888871 0.3627015 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4528 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.42D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.144388319778 -461.188636207984 -0.044247888206 -461.320162555263 -0.131526347280 -460.770196555959 0.549965999304 -461.309075195979 -0.538878640019 -461.379716025027 -0.070640829048 -461.379884612142 -0.000168587115 -461.379937630494 -0.000053018352 -461.379948259027 -0.000010628533 -461.380105848758 -0.000157589731 -461.380106029010 -0.000000180253 -461.380105936173 0.000000092838 -461.380106056382 -0.000000120210 -461.380106060397 -0.000000004014 -461.380106060518 -0.000000000121 -461.380106060535 -0.000000000017 -461.380106060533 0.000000000002 -461.380106061 17 4.595712337714e+02 -2.278038295143e+03 7.538095511965e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50868990e+00 -8.58852519e-01 -6.33630100e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002649162 -0.000094606 0.004808677 0.056422086 0.044246741 0.017215587 -0.010158815 0.012229506 0.011613785 -0.007429915 0.000654605 0.011497088 -0.004358321 0.001049482 -0.001264806 -0.003117552 -0.002335443 0.000761638 -0.003627163 0.001807541 0.000381648 0.006657652 0.006187621 0.012695388 0.004495068 0.000764409 -0.001455137 0.006416872 0.000321827 0.003230136 -0.051423837 -0.045787801 -0.018179085 -0.000641678 -0.001489563 -0.015552013 0.009439485 -0.001562083 0.001012613 0.005075814 -0.005284732 0.002381058 -0.002096004 -0.002795377 -0.015185241 0.002453384 0.000070999 0.005909663 0.000858304 0.006670604 -0.003699847 -0.004751959 -0.005977447 -0.001487881 0.002178669 0.000076159 0.006051702 -0.006607096 0.002844211 0.001807547 -0.001742109 -0.000544142 -0.008066731 0.001588409 -0.002351974 -0.015956302 -0.001403700 -0.006512360 0.003232212 -0.002186499 -0.000021512 0.004168705 -0.003642757 0.005176387 -0.001677508 0.003513848 -0.006383679 0.002659359 0.001438653 -0.000959372 -0.006902255 0.056422086 0.012641683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.389811604613 -461.389958898822 -0.000147294209 -461.389959442532 -0.000000543710 -461.389968891911 -0.000009449379 -461.389968353177 0.000000538734 -461.389969037302 -0.000000684125 -461.389969119132 -0.000000081830 -461.389969137476 -0.000000018344 -461.389969138333 -0.000000000857 -461.389969138342 -0.000000000009 -461.389969138 10 4.588684281276e+02 -2.256815422138e+03 7.436513172807e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O 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 -14.011275 -13.991663 -9.948737 -9.947583 -9.929984 -9.919621 -9.918832 -9.914106 -9.892896 -9.892268 -9.892201 -0.845249 -0.834221 -0.744703 -0.716460 -0.680640 -0.648906 -0.580575 -0.561758 -0.535765 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1.411168 1.460923 1.583204 22.435109 22.496274 22.558164 22.582281 22.601415 22.630407 22.650201 22.668655 22.672266 31.486254 31.552107 22.047982 22.049107 15.957542 15.949477 15.958328 15.958447 15.958295 15.957535 15.958703 15.957636 15.957669 1.693174 2.206586 1.411929 1.439338 1.431659 1.538011 1.461693 1.415732 1.385463 1.190669 1.273771 0.904370 1.145859 1.124103 1.098989 1.081686 1.075575 1.135925 1.191565 1.391403 1.192960 1.283637 1.166380 1.128762 1.917444 1.430682 1.406397 1.142583 1.380889 1.417073 1.659189 1.785032 1.718317 1.320643 1.067423 1.145007 1.167261 1.127640 1.214160 1.191918 1.214728 1.068172 1.083570 1.238235 1.256038 1.234904 1.332004 1.336154 1.554748 1.336943 1.216946 1.332254 1.307948 1.309341 1.142842 1.440109 1.415266 1.487207 1.479218 1.594929 1.366278 1.361140 1.282758 1.431620 1.366354 1.538941 1.774806 1.496006 1.831269 1.451401 1.451032 1.531391 2.002613 2.172584 1.963818 1.811027 1.649152 2.235322 1.799442 2.248423 2.184972 2.159312 1.738313 2.021528 2.317585 1.981494 2.032486 1.885005 2.142191 1.574744 3.207871 2.656946 2.876041 3.184107 2.577553 3.081604 3.066981 3.079885 2.979642 3.039643 2.981502 2.971737 2.945919 2.737426 2.616846 2.610756 2.602802 2.649657 2.649755 2.673230 2.754579 2.751071 2.700816 2.746866 2.721556 3.781017 2.808276 2.948792 2.999402 3.901260 57.413902 57.412748 57.412916 57.412613 57.397217 57.391838 57.378970 57.386348 57.371463 80.061141 80.072425 4.588684281276D+02 PT1449.300S 2017-06-13T11:00:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.038261 0.005005 -0.367605 -0.383830 -0.420825 -0.405899 -0.409855 -0.347199 -0.403441 -0.439481 -0.172752 0.178158 0.217039 0.218804 0.176521 0.212654 0.197243 0.196949 0.211658 0.219603 0.194282 0.177679 0.217243 0.243474 0.230217 0.247157 0.245461 0.00000 -9.91962 -9.91883 -9.91411 -9.89290 -9.89227 -9.89220 -0.84525 -0.83422 -0.74470 -0.71646 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22.60141 22.63041 22.65020 22.66866 22.67227 31.48625 31.55211 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.01128 -13.99166 -9.94874 -9.94758 -9.92998 -9.91962 -9.91883 -9.91411 -9.89290 -9.89227 -9.89220 -0.84525 -0.83422 -0.74470 -0.71646 -0.68064 -0.64891 -0.58057 -0.56176 -0.53577 -0.49322 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15941 0.83085 0.83013 0.76628 0.89545 0.91152 1.20019 0.05364 0.05006 0.37443 1.16044 0.82963 0.95295 0.74909 0.97943 0.87955 0.85126 0.18491 0.21382 0.21953 1.17434 0.81420 0.73113 0.63049 0.91382 0.82839 0.88423 0.12149 0.09007 0.17091 1.17436 0.81420 0.73212 0.62502 0.83794 0.86356 0.92048 0.06501 0.13577 0.20011 1.17429 0.81423 0.72399 0.62483 0.85504 0.88953 0.91497 0.05584 0.15307 0.19115 1.17429 0.81423 0.72401 0.62355 0.87840 0.87794 0.90306 0.10261 0.11396 0.17801 1.17430 0.81429 0.72417 0.61368 0.88563 0.86197 0.90576 0.15788 0.07928 0.18188 1.17435 0.81419 0.73222 0.62452 0.81551 0.90013 0.90998 0.01199 0.13946 0.19352 1.17430 0.81421 0.72773 0.62065 0.82641 0.90165 0.92697 0.03898 0.15828 0.20215 1.17424 0.81426 0.72647 0.64181 0.84382 0.91178 0.93438 0.06019 0.14778 0.16508 1.17468 0.81376 0.78864 0.33161 0.88886 0.81458 0.79272 0.14950 0.19103 0.20895 0.50990 0.32035 0.51914 0.27283 0.51763 0.27130 0.51042 0.32136 0.51203 0.28064 0.51373 0.29237 0.51375 0.29318 0.51202 0.28196 0.51545 0.26848 0.51301 0.29778 0.51060 0.31645 0.51575 0.28303 0.51049 0.25193 0.51443 0.26147 0.50482 0.25057 0.50446 0.25127 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.071974 -0.020596 -0.359069 -0.368574 -0.396946 -0.390061 -0.398843 -0.315859 -0.391338 -0.419813 -0.154326 0.169759 0.208030 0.211075 0.168224 0.207327 0.193897 0.193067 0.206020 0.216068 0.189202 0.172945 0.201223 0.237588 0.224095 0.244611 0.244267 0.00000 -1.61190594e+00 -7.44194373e-01 -7.56315676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0971 -1.8916 -1.9224 4.9050 -93.6214 -65.6678 -68.8961 -7.8385 -5.9544 -1.0068 -17.5596 10.3940 7.1656 -7.8385 -5.9544 -1.0068 -162.2429 2.4699 -1.3008 5.2924 -33.7251 -30.8390 5.0489 1.4221 0.8074 -3.6834 -4467.5692 -446.1542 -181.5765 -106.1810 -212.6443 56.2954 -5.0084 -45.5712 5.3872 -656.9791 -624.0279 -109.0199 -17.4737 -15.3647 15.4826 0 -461.3899691 9.623E-9 1.136E-5 -13.0551368,7.7276557,5.3274812,-5.8277379,-4.4269686,-0.7485559 C01 [X(C9H16N2)] -1.6119059 -0.7441944 -0.7563157 @ 0.000021763 0.000000016 0.000048781 -0.000026426 -0.000013635 -0.000015297 -0.000009196 0.000019399 -0.000013246 -0.000024460 -0.000013048 -0.000026810 0.000006762 -0.000002775 0.000011819 0.000006608 -0.000012611 -0.000004040 -0.000003454 0.000001481 0.000010242 -0.000000624 0.000003413 -0.000026750 -0.000000005 -0.000001850 -0.000001678 -0.000002274 0.000011177 -0.000009631 0.000021583 0.000015141 0.000009556 0.000002192 0.000003173 0.000011248 -0.000008133 -0.000004023 0.000006213 0.000003801 0.000000252 -0.000011251 0.000005076 0.000006748 0.000003665 -0.000001307 -0.000007383 0.000012659 -0.000004680 -0.000005788 0.000020197 0.000001056 0.000001329 -0.000000938 0.000004123 -0.000010483 -0.000001636 0.000002764 -0.000010287 0.000004590 0.000000372 0.000000025 0.000004258 0.000003354 0.000004213 -0.000005125 0.000003454 0.000008074 -0.000004300 -0.000003303 -0.000006069 -0.000006361 0.000001699 -0.000000724 0.000003319 -0.000002161 0.000004473 -0.000015169 0.000001415 0.000009762 -0.000004313 136.1097 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000078403 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20539.inp" -scrdir="/scratch/" chk=000078403-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 000078403 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000435 0.000116 0.105054 0.025939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.675672e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 592.9057143021 142 328 142 42 42 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 27 27 27 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 0 136.1097 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.070158 0.000000 1.486335 6.468609 0.000000 1.487023 7.356770 2.450603 0.000000 2.499337 7.706280 1.542858 2.929437 0.000000 2.497269 8.484967 2.930284 1.541499 2.532358 0.000000 2.951723 8.818226 2.543885 2.540645 1.545850 1.546063 0.000000 1.480399 5.001335 2.474382 2.463078 3.834502 3.824461 4.365933 0.000000 2.518295 3.563857 3.145922 3.815768 4.463623 4.970257 5.362977 1.544225 0.000000 3.879312 2.666224 4.549846 4.978039 5.956921 6.297138 6.787093 2.549596 1.554641 0.000000 5.037691 1.193600 5.539138 6.267012 6.856761 7.471921 7.867654 3.871973 2.522780 1.472682 0.000000 2.156070 6.907724 1.123967 2.741330 2.186754 3.355481 2.833479 2.791793 3.666289 4.848825 5.930940 0.000000 2.121323 5.721017 1.104590 3.402853 2.177545 3.928981 3.498931 2.667882 2.763031 4.152798 4.909417 1.793934 0.000000 2.113512 7.327030 3.397951 1.106305 3.929331 2.182520 3.501113 2.636129 3.945057 4.912478 6.223614 3.738436 4.219687 0.000000 2.163241 7.788640 2.747442 1.123409 3.352928 2.182513 2.825631 2.791647 4.287362 5.279377 6.653057 2.558161 3.749415 1.796400 0.000000 2.770344 7.531200 2.167592 3.350799 1.107026 2.821489 2.181891 4.105308 4.470526 6.021559 6.774725 3.094274 2.473089 4.167867 4.046671 0.000000 3.448000 8.184623 2.175792 3.923978 1.107068 3.501362 2.196550 4.640567 5.148315 6.597872 7.404444 2.485237 2.510556 4.969948 4.157628 1.787621 0.000000 3.447636 9.418865 3.928019 2.176043 3.501733 1.107103 2.197040 4.629294 5.895225 7.123401 8.368245 4.165331 4.972170 2.518761 2.482851 3.843911 4.357682 0.000000 2.762214 8.357418 3.343896 2.166503 2.818168 1.107100 2.182007 4.089285 4.993778 6.368183 7.419814 4.042599 4.159453 2.478170 3.091159 2.655969 3.842486 1.788054 0.000000 3.945562 9.694236 3.507256 3.505144 2.193841 2.194840 1.106330 5.398849 6.307714 7.775851 8.793240 3.849732 4.343669 4.348514 3.841503 2.502525 2.562047 2.561607 2.505725 0.000000 3.387233 9.238901 2.836806 2.830719 2.181871 2.181769 1.110015 4.625019 5.763916 7.080421 8.240740 2.669323 3.841674 3.841026 2.657432 3.094372 2.497358 2.499553 3.094549 1.781076 0.000000 2.167250 5.293256 2.696711 2.896258 4.177161 4.312487 4.663355 1.123362 2.189742 2.777433 4.145617 2.546913 2.906182 3.209098 2.777535 4.685781 4.814832 5.019934 4.807208 5.755047 4.661018 0.000000 2.100123 5.283753 3.397226 2.536362 4.596589 3.978126 4.856637 1.108354 2.166641 2.745938 4.129347 3.698534 3.720469 2.227804 2.900239 4.801067 5.507619 4.608336 4.175315 5.856444 5.133236 1.789384 0.000000 2.726759 3.658642 3.512245 3.975894 4.559380 4.931718 5.445808 2.169799 1.104308 2.195264 2.797682 4.276870 3.149183 3.973941 4.688530 4.305603 5.334570 5.877975 4.710162 6.277916 6.035179 3.098283 2.510961 0.000000 2.818410 3.595230 2.888764 4.258979 4.185165 5.253750 5.327856 2.196464 1.104883 2.179558 2.746453 3.382547 2.163747 4.631946 4.661690 4.216952 4.664284 6.255837 5.320189 6.236327 5.696106 2.552533 3.095157 1.778048 0.000000 4.154889 3.198119 5.109895 5.011637 6.465641 6.381564 7.103032 2.795168 2.196030 1.107706 2.104983 5.425701 4.897022 4.703153 5.339326 6.504000 7.226711 7.099562 6.409923 8.087379 7.416077 3.130152 2.529510 2.540318 3.098695 0.000000 4.180042 3.197800 4.673776 5.190754 6.180547 6.590670 6.974107 2.775577 2.196337 1.107973 2.104943 4.713738 4.315450 5.221991 5.258335 6.427808 6.723496 7.366653 6.835982 8.019030 7.097307 2.535557 3.064820 3.109962 2.549819 1.778449 0.000000 C9H16N2 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 0 136.1097 AuxInfo=1/0/N:7,10,5,6,9,11,3,4,8,2,1/E:(3,4)(7,8)/CRV:6.2,10.1/rA:27NN1CCCCCCCCC2HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4;s5s6;s1;s8;s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1501703 0.3888871 0.3627015 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= 4851 NPrTT= 24150 LenC2= 4528 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.42D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -461.172185434250 -461.202934684647 -0.030749250396 -461.314793615709 -0.111858931063 -460.826590216222 0.488203399488 -461.335351004155 -0.508760787934 -461.389405291429 -0.054054287273 -461.389930364166 -0.000525072738 -461.390013827884 -0.000083463718 -461.390029632693 -0.000015804809 -461.390055706364 -0.000026073672 -461.390055823439 -0.000000117074 -461.390055741629 0.000000081810 -461.390055863957 -0.000000122328 -461.390055871175 -0.000000007218 -461.390055871275 -0.000000000100 -461.390055871309 -0.000000000033 -461.390055871 16 4.588679876572e+02 -2.256814960241e+03 7.436512024101e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016725. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.24D+02 3.96D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 9.03D+01 4.00D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 4.33D-01 1.01D-01. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.63D-04 1.29D-03. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.67D-08 4.43D-05. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 1.10D-12 9.45D-08. 1 vectors produced by pass 6 Test12= 5.00D-15 1.19D-09 XBig12= 2.56D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.500 -6.184 97.088 2.501 -2.055 84.279 190.857 -21.700 161.479 12.773 -7.892 147.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT953.200S 2017-06-13T11:04:53.000+02:00 -14.01127 -13.99168 -9.94874 -9.94758 -9.92999 -9.91964 -9.91884 -9.91411 -9.89290 -9.89228 -9.89221 -0.84526 -0.83422 -0.74471 -0.71646 -0.68064 -0.64890 -0.58058 -0.56176 -0.53577 -0.49322 -0.47041 -0.44584 -0.43526 -0.41173 -0.40000 -0.39614 -0.38124 -0.36874 -0.35787 -0.34983 -0.33797 -0.32437 -0.30786 -0.30361 -0.29801 -0.28804 -0.28593 -0.28221 -0.27387 -0.27114 -0.16843 -0.01063 -0.00666 0.05833 0.07349 0.09103 0.09605 0.10285 0.10559 0.11777 0.11931 0.12295 0.12909 0.13205 0.15542 0.15636 0.17358 0.17644 0.18035 0.18773 0.19013 0.19709 0.19887 0.20142 0.21156 0.21873 0.22614 0.23299 0.24184 0.24973 0.26272 0.27449 0.28684 0.29181 0.29844 0.31046 0.33538 0.34382 0.35047 0.35428 0.36459 0.36570 0.37344 0.38880 0.42163 0.42897 0.43317 0.44254 0.45173 0.46976 0.47675 0.49166 0.50255 0.52023 0.54916 0.56844 0.62041 0.63136 0.66034 0.71506 0.78969 0.82552 0.83954 0.84798 0.85826 0.89343 0.93551 0.94064 0.95774 0.98171 0.99651 1.00146 1.01210 1.02693 1.07654 1.09936 1.10919 1.12070 1.13578 1.15895 1.16457 1.19194 1.21133 1.23959 1.26367 1.29914 1.38201 1.41117 1.46093 1.58320 22.43511 22.49627 22.55816 22.58227 22.60141 22.63041 22.65020 22.66865 22.67226 31.48626 31.55209 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.072194 -0.020608 -0.358898 -0.368858 -0.397145 -0.389930 -0.398599 -0.315836 -0.391278 -0.419853 -0.154302 0.169784 0.208018 0.211139 0.168345 0.207388 0.193900 0.193048 0.206017 0.216012 0.189157 0.172940 0.201210 0.237573 0.224079 0.244618 0.244276 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.072194 -0.020608 0.018903 0.010626 0.004142 0.009134 0.006570 0.058313 0.070374 0.069041 -0.154302 0.00000 1.59174968e+00 -8.10809598e-01 7.30077383e-01 1.36499539e+02 -6.18448258e+00 9.70877160e+01 2.50115986e+00 -2.05465356e+00 8.42785646e+01 -12.2402 -0.0009 -0.0008 -0.0008 6.1000 16.5510 28.5602 59.0054 62.9794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0897 58.4679 62.9459 101.2667 145.7240 218.8754 235.0264 251.1424 301.1638 361.0632 371.3199 386.8930 448.3019 451.4019 544.5655 559.9658 743.0557 752.9573 803.8746 839.1158 853.9148 855.5930 909.2661 931.0300 957.7191 996.5178 1028.0737 1044.2049 1055.9983 1068.5212 1096.0899 1111.2492 1122.6516 1151.1238 1158.0853 1167.0247 1227.0381 1256.2641 1259.7521 1265.4381 1276.5128 1287.8495 1297.5935 1327.0230 1330.0474 1341.9174 1345.5453 1351.5323 1369.8736 1392.9513 1449.2675 1451.9421 1459.0112 1459.9043 1464.6513 1470.4205 1475.7712 1485.1479 2197.8320 2814.1169 2815.4167 2834.6408 2967.3088 2984.3655 2986.1498 2987.5583 2999.6552 3014.8998 3020.3929 3034.0168 3035.5427 3042.0265 3047.2761 3056.2943 3083.0830 2.8134 2.4936 4.5129 3.2735 2.9722 2.7632 1.9594 4.2081 2.0914 2.8152 3.5313 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