Gaussian 09 GINC-KIMIK2032 CBGUSER 000013533 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13837.inp" -scrdir="/scratch/" chk=000013533.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 000013533 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 10 4 6 11 7 8 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5655 1.5659 1.5386 1.0978 1.5476 1.5351 1.0967 1.5364 1.5343 1.0967 1.5218 1.0981 1.0954 1.0946 1.0929 1.0944 1.0958 1.0944 1.0935 1.0951 1.0939 1.0958 1.0938 1.0956 1.0951 1.0937 1.0949 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 8 2 2 2 9 9 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 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 3 5 10 5 10 10 4 6 11 6 11 11 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.6776 111.7973 107.159 110.8018 106.1961 106.7358 114.5636 112.9134 107.8622 108.5784 105.4327 106.9542 112.0462 112.5 109.204 108.1676 106.8403 107.8445 114.1188 108.4219 111.0789 107.4896 109.5151 105.8132 111.487 111.9877 111.1611 108.2288 107.8903 105.8267 110.5138 111.7002 111.6637 107.4787 106.8951 108.3762 111.2215 111.5614 110.912 108.485 107.9134 106.5561 111.5222 110.9752 111.194 106.5669 108.4543 107.9387 111.5258 110.0013 111.1285 107.4043 108.6358 108.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 6 11 4 6 11 4 6 11 7 8 12 7 8 12 7 8 12 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 172.0 -63.0045 54.9544 -61.6294 63.366 -178.675 54.9899 179.9854 -62.0556 -177.4661 -55.3354 64.3676 55.6413 177.7721 -62.5249 -59.8969 62.2339 -178.0631 -72.4728 48.9596 167.1035 55.4502 176.8826 -64.9735 170.652 -67.9156 50.2283 -58.273 -178.0212 66.117 174.4807 54.7325 -61.1293 60.1542 -59.594 -175.4558 176.4111 -63.9822 57.5622 -55.4041 64.2026 -174.253 57.9218 177.5285 -60.9271 54.5891 -66.6862 174.6946 -69.9819 168.7428 50.1236 174.1506 52.8754 -65.7439 67.3394 -174.0116 -53.8502 -168.3607 -49.7118 70.4497 -53.1495 65.4994 -174.3391 68.9714 -171.9671 -52.4072 -170.7573 -51.6958 67.8641 -56.2507 62.8108 -177.6293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4376 LenP2D= 15370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.62D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00227 0.00266 0.00294 0.00319 0.00396 0.00472 0.00644 0.03141 0.03278 0.03371 0.03448 0.04657 0.04746 0.04825 0.04903 0.04947 0.05129 0.05194 0.05304 0.05335 0.05357 0.05403 0.05444 0.05497 0.05522 0.05534 0.05582 0.05598 0.08877 0.12527 0.14421 0.15804 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16023 0.16052 0.16136 0.16623 0.17044 0.17346 0.18676 0.19387 0.22378 0.24080 0.26788 0.28137 0.28665 0.28798 0.29514 0.29704 0.30394 0.32596 0.33471 0.33917 0.33982 0.34100 0.34153 0.34169 0.34184 0.34215 0.34232 0.34241 0.34270 0.34292 0.34304 0.34323 0.34383 0.34404 0.34494 0.34663 0.35014 0.35905 RFO step: Lambda=-1.40177236D-07. 1 2 0.00118874 0.00000067 0.00000039 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.96423 2.96383 2.93105 2.10244 2.94136 2.92761 2.09796 2.93059 2.92900 2.09979 2.91924 2.09684 2.09515 2.09107 2.08733 2.08561 2.09083 2.09022 2.08806 2.09361 2.08573 2.09039 2.08663 2.09017 2.09356 2.08860 2.08968 2.09186 1.97394 1.95488 1.85973 1.94215 1.84698 1.87824 1.98107 1.97217 1.86312 1.91298 1.84691 1.87980 1.94595 1.96680 1.88324 1.90391 1.87603 1.88464 2.00774 1.87549 1.91819 1.89785 1.91274 1.84431 1.94324 1.94710 1.94419 1.88027 1.87713 1.86823 1.92830 1.94240 1.95741 1.87382 1.87744 1.88107 1.93077 1.96041 1.92995 1.88484 1.87903 1.87590 1.96223 1.92683 1.93384 1.87603 1.88333 1.87849 1.95399 1.93548 1.93784 1.87447 1.87881 1.88006 3.02233 -1.06875 0.99443 -1.04920 1.14290 -3.07711 1.00033 -3.09075 -1.02757 -3.02757 -0.87974 1.19935 1.03723 -3.09812 -1.01903 -0.99800 1.14983 -3.05427 -1.24121 0.86007 2.94668 0.98752 3.08880 -1.10778 3.00355 -1.17835 0.90826 -0.97383 -3.08980 1.19463 3.08605 0.97008 -1.02868 1.06359 -1.05238 -3.05114 3.09767 -1.10555 1.00328 -0.95723 1.12274 -3.05162 1.04424 3.12421 -1.05014 1.01959 -1.08795 3.09967 -1.16373 3.01192 0.91635 3.08019 0.97265 -1.12292 1.13554 -3.05285 -0.97348 -2.97653 -0.88173 1.19764 -0.94273 1.15207 -3.05175 1.17902 -3.01092 -0.92137 -3.00041 -0.90717 1.18238 -0.99230 1.10094 -3.09269 0.00003 -0.00006 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00006 0.00002 0.00002 0.00002 0.00001 0.00004 0.00003 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00009 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00006 -0.00006 -0.00006 0.00002 -0.00011 -0.00006 0.00004 -0.00012 0.00000 0.00003 0.00006 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00005 0.00009 0.00002 0.00005 -0.00025 0.00001 0.00009 0.00000 -0.00014 -0.00003 -0.00003 0.00002 0.00020 -0.00016 0.00006 -0.00005 0.00014 -0.00008 0.00009 -0.00018 0.00009 0.00010 -0.00003 -0.00001 0.00005 -0.00010 0.00004 -0.00013 -0.00003 0.00002 0.00021 -0.00001 -0.00005 -0.00011 0.00009 0.00012 -0.00002 0.00007 -0.00020 0.00003 -0.00005 -0.00003 0.00018 -0.00009 0.00004 -0.00004 0.00010 0.00000 0.00000 -0.00005 -0.00004 -0.00008 0.00011 -0.00001 0.00008 -0.00083 -0.00098 -0.00084 -0.00108 -0.00123 -0.00109 -0.00093 -0.00108 -0.00093 -0.00142 -0.00132 -0.00120 -0.00131 -0.00121 -0.00109 -0.00130 -0.00120 -0.00108 -0.00011 -0.00019 0.00002 -0.00018 -0.00026 -0.00005 -0.00024 -0.00032 -0.00011 0.00050 0.00059 0.00043 0.00071 0.00080 0.00063 0.00048 0.00057 0.00041 0.00026 0.00033 0.00019 0.00013 0.00020 0.00006 0.00025 0.00032 0.00018 0.00028 0.00043 0.00031 0.00022 0.00037 0.00025 0.00008 0.00023 0.00011 -0.00036 -0.00026 -0.00027 -0.00043 -0.00033 -0.00033 -0.00040 -0.00030 -0.00031 0.00002 0.00010 0.00012 -0.00001 0.00007 0.00009 0.00003 0.00011 0.00013 0.00014 -0.00017 -0.00005 0.00000 0.00013 0.00000 0.00002 0.00007 0.00008 0.00000 0.00004 0.00004 0.00001 -0.00003 0.00007 0.00009 0.00006 0.00002 0.00003 0.00000 0.00005 0.00006 0.00005 0.00004 0.00000 0.00004 0.00005 0.00000 -0.00005 0.00010 0.00004 -0.00003 0.00000 -0.00007 0.00010 0.00012 0.00002 -0.00007 0.00003 -0.00022 -0.00004 -0.00001 0.00009 -0.00014 0.00011 0.00000 0.00013 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 0.00013 -0.00007 0.00009 0.00006 -0.00004 -0.00018 -0.00001 0.00006 0.00006 -0.00006 -0.00009 0.00003 -0.00010 0.00012 -0.00002 0.00004 0.00008 -0.00012 0.00008 -0.00010 0.00006 -0.00007 0.00000 0.00003 0.00004 -0.00002 0.00007 -0.00009 0.00004 -0.00005 0.00004 0.00013 -0.00006 0.00004 0.00013 -0.00006 0.00004 0.00013 -0.00006 0.00017 -0.00005 0.00000 0.00010 -0.00011 -0.00006 0.00020 -0.00002 0.00003 0.00167 0.00179 0.00158 0.00166 0.00178 0.00156 0.00161 0.00173 0.00151 -0.00003 -0.00008 0.00000 -0.00022 -0.00027 -0.00019 0.00006 0.00002 0.00009 -0.00049 -0.00053 -0.00040 -0.00031 -0.00035 -0.00022 -0.00043 -0.00047 -0.00035 0.00038 0.00032 0.00041 0.00052 0.00046 0.00055 0.00054 0.00047 0.00056 0.00047 0.00036 0.00037 0.00031 0.00021 0.00021 0.00037 0.00026 0.00027 -0.00010 -0.00020 -0.00022 -0.00006 -0.00015 -0.00018 -0.00013 -0.00023 -0.00025 0.00010 -0.00014 -0.00006 0.00005 0.00007 -0.00006 0.00004 -0.00003 0.00002 0.00004 -0.00008 0.00004 0.00004 0.00004 0.00003 0.00007 0.00006 0.00006 0.00003 0.00003 0.00006 0.00005 0.00003 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00011 0.00009 -0.00028 0.00002 0.00003 0.00010 -0.00002 -0.00001 -0.00009 0.00005 -0.00003 -0.00020 0.00004 0.00004 0.00000 0.00003 0.00009 -0.00006 0.00007 0.00007 -0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00003 0.00001 -0.00003 -0.00008 0.00001 -0.00001 0.00006 0.00006 -0.00001 -0.00006 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00001 0.00003 0.00003 0.00003 -0.00079 -0.00085 -0.00090 -0.00104 -0.00110 -0.00115 -0.00089 -0.00095 -0.00100 -0.00125 -0.00136 -0.00119 -0.00120 -0.00132 -0.00115 -0.00111 -0.00122 -0.00105 0.00156 0.00160 0.00159 0.00148 0.00152 0.00151 0.00137 0.00141 0.00140 0.00047 0.00051 0.00042 0.00048 0.00053 0.00044 0.00054 0.00059 0.00049 -0.00023 -0.00020 -0.00021 -0.00018 -0.00015 -0.00016 -0.00018 -0.00016 -0.00017 0.00066 0.00075 0.00072 0.00074 0.00083 0.00080 0.00062 0.00070 0.00067 0.00011 0.00010 0.00010 -0.00012 -0.00012 -0.00012 -0.00003 -0.00004 -0.00004 -0.00008 -0.00010 -0.00010 -0.00007 -0.00008 -0.00009 -0.00010 -0.00012 -0.00012 2.96432 2.96369 2.93099 2.10249 2.94143 2.92755 2.09801 2.93056 2.92902 2.09983 2.91916 2.09689 2.09519 2.09110 2.08736 2.08568 2.09089 2.09028 2.08809 2.09364 2.08579 2.09044 2.08666 2.09022 2.09360 2.08866 2.08972 2.09190 1.97398 1.95500 1.85982 1.94187 1.84700 1.87827 1.98117 1.97215 1.86311 1.91289 1.84696 1.87977 1.94575 1.96684 1.88328 1.90391 1.87606 1.88473 2.00768 1.87556 1.91826 1.89780 1.91270 1.84432 1.94327 1.94708 1.94415 1.88031 1.87711 1.86826 1.92827 1.94242 1.95736 1.87384 1.87747 1.88108 1.93074 1.96033 1.92996 1.88483 1.87908 1.87596 1.96223 1.92677 1.93386 1.87606 1.88333 1.87851 1.95398 1.93542 1.93783 1.87450 1.87884 1.88009 3.02154 -1.06960 0.99353 -1.05024 1.14180 -3.07826 0.99944 -3.09170 -1.02857 -3.02882 -0.88110 1.19815 1.03603 -3.09944 -1.02018 -0.99911 1.14861 -3.05532 -1.23965 0.86167 2.94827 0.98899 3.09032 -1.10627 3.00492 -1.17694 0.90966 -0.97336 -3.08928 1.19505 3.08653 0.97061 -1.02824 1.06413 -1.05179 -3.05064 3.09744 -1.10575 1.00307 -0.95741 1.12259 -3.05178 1.04406 3.12406 -1.05031 1.02025 -1.08720 3.10039 -1.16299 3.01275 0.91715 3.08080 0.97335 -1.12225 1.13565 -3.05275 -0.97338 -2.97665 -0.88185 1.19751 -0.94277 1.15203 -3.05179 1.17894 -3.01102 -0.92147 -3.00048 -0.90725 1.18230 -0.99240 1.10082 -3.09281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000021 0.004960 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458944e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 2 3 5 10 4 6 11 7 8 12 9 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 1.5686 1.5684 1.551 1.1126 1.5565 1.5492 1.1102 1.5508 1.55 1.1112 1.5448 1.1096 1.1087 1.1065 1.1046 1.1037 1.1064 1.1061 1.105 1.1079 1.1037 1.1062 1.1042 1.1061 1.1079 1.1052 1.1058 1.107 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 7 7 8 2 2 2 9 9 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 4 4 4 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 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 3 5 10 5 10 10 4 6 11 6 11 11 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 113.0985 112.0066 106.5547 111.2769 105.8241 107.6152 113.5067 112.9969 106.749 109.6057 105.8201 107.7045 111.4945 112.6891 107.9017 109.0859 107.4889 107.9818 115.0351 107.4577 109.9042 108.7387 109.5919 105.6712 111.3397 111.5608 111.3936 107.7318 107.5517 107.0419 110.4832 111.2914 112.1513 107.3618 107.5696 107.7774 110.6252 112.3233 110.578 107.9931 107.6604 107.4811 112.4277 110.3993 110.8011 107.4887 107.9067 107.6295 111.9553 110.895 111.0299 107.3993 107.6478 107.7194 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 3 3 3 10 10 10 1 1 1 6 6 6 11 11 11 1 1 1 4 4 4 11 11 11 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 6 11 4 6 11 4 6 11 7 8 12 7 8 12 7 8 12 15 16 17 15 16 17 15 16 17 9 13 14 9 13 14 9 13 14 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 173.167 -61.2347 56.9765 -60.1148 65.4835 -176.3052 57.3147 -177.0869 -58.8757 -173.4672 -50.4053 68.7176 59.4291 -177.509 -58.3861 -57.1814 65.8805 -174.9966 -71.1164 49.2783 168.8321 56.5805 176.9751 -63.4711 172.0908 -67.5146 52.0392 -55.7963 -177.0324 68.4472 176.8175 55.5814 -58.9389 60.9393 -60.2968 -174.8172 177.4832 -63.3433 57.4839 -54.8454 64.3281 -174.8447 59.8308 179.0043 -60.1685 58.4183 -62.3348 177.5979 -66.6765 172.5703 52.5031 176.4819 55.7287 -64.3385 65.0616 -174.9152 -55.7763 -170.5426 -50.5194 68.6195 -54.0147 66.0085 -174.8526 67.5528 -172.5131 -52.7905 -171.911 -51.9769 67.7457 -56.8549 63.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565471 0.000000 1.565939 2.621413 0.000000 2.619185 1.547623 4.011026 0.000000 1.538628 2.570385 2.555558 3.136944 0.000000 2.584322 1.535147 3.163950 2.503138 3.115556 0.000000 2.572675 3.980278 1.536361 5.185412 3.002611 4.585819 0.000000 2.577847 3.080805 1.534339 4.472819 3.929428 3.723092 2.486886 0.000000 3.135303 2.575974 4.532675 1.521764 3.759876 3.890746 5.466013 4.802143 0.000000 1.097836 2.161022 2.148589 2.793208 2.132003 3.500247 2.762268 2.788679 2.726353 0.000000 2.169490 1.096707 2.798509 2.121609 3.496993 2.131044 4.216513 2.662237 2.764638 2.473395 0.000000 2.187423 2.893674 1.096734 4.363116 2.807704 2.861240 2.130616 2.142039 5.179807 3.058201 3.184154 0.000000 3.543509 2.162166 4.775960 1.098072 4.127131 2.671018 6.080034 5.037564 2.127419 3.779480 2.422549 5.009131 0.000000 2.934915 2.194159 4.410655 1.095364 2.877770 2.762980 5.445389 5.167228 2.151569 3.222646 3.050337 4.646871 1.749602 0.000000 2.190734 2.934832 2.778060 3.664329 1.094597 2.911866 3.283903 4.230325 4.584648 3.056804 3.899418 2.585955 4.499026 3.305367 0.000000 2.195678 2.757147 3.521678 2.739322 1.092903 3.358886 4.029640 4.760768 3.307041 2.540990 3.765935 3.797168 3.731089 2.182071 1.772290 0.000000 2.186545 3.517397 2.849526 4.052433 1.094449 4.163012 2.699334 4.254277 4.386598 2.415765 4.324113 3.237632 5.098036 3.795195 1.769743 1.744905 0.000000 3.532799 2.176352 4.133007 2.704536 4.120608 1.095814 5.608002 4.428189 4.116548 4.320546 2.454225 3.843119 2.405450 3.051868 3.943654 4.197165 5.190165 0.000000 2.885462 2.190190 3.600452 2.794037 2.833827 1.094442 4.823865 4.488533 4.244118 3.857545 3.061365 3.188704 3.065949 2.605658 2.384590 2.937840 3.892767 1.766080 0.000000 2.834397 2.188987 2.824807 3.473515 3.479958 1.093453 4.248009 3.272487 4.735974 3.822186 2.489675 2.245755 3.666397 3.796393 3.115462 4.003229 4.405230 1.758665 1.774257 0.000000 2.790149 4.253197 2.185825 5.254126 3.280891 5.157907 1.095150 2.821770 5.223310 2.531914 4.415589 3.056297 6.208599 5.559952 3.855562 4.151682 2.801247 6.140266 5.435957 4.981574 0.000000 2.890387 4.349429 2.189135 5.447095 2.727524 4.782748 1.093910 3.451146 5.836364 3.221810 4.818016 2.436759 6.389212 5.489851 2.826269 3.757215 2.210775 5.864091 4.771703 4.499184 1.776417 0.000000 3.527002 4.792359 2.182428 6.109434 4.035707 5.252774 1.095796 2.654793 6.414052 3.737410 4.879850 2.511538 6.932798 6.433837 4.165686 5.089178 3.742745 6.231702 5.561719 4.718799 1.771539 1.755152 0.000000 2.901648 2.817741 2.186736 4.218121 4.311440 3.235405 3.450533 1.093752 4.723732 3.265510 2.171754 2.451848 4.559779 5.007009 4.507252 5.028152 4.861779 3.726968 4.167779 2.744206 3.857252 4.307330 3.632215 0.000000 3.530306 4.120131 2.181291 5.552248 4.728618 4.566220 2.651958 1.095602 5.889246 3.753597 3.703622 2.523883 6.093170 6.214079 4.908088 5.654522 4.921013 5.261705 5.293323 3.920616 3.082486 3.632757 2.348267 1.754993 0.000000 2.791283 3.331688 2.183677 4.473906 4.214926 4.326115 2.824999 1.095129 4.446064 2.559433 2.786358 3.064346 5.078889 5.255172 4.755830 4.921965 4.433956 4.968912 5.107037 4.093447 2.723163 3.858775 3.092679 1.775928 1.771650 0.000000 2.903722 2.920509 4.322620 2.175615 3.314124 4.315678 4.976612 4.777013 1.093696 2.259110 3.261499 5.079242 3.051514 2.484618 4.290746 2.858030 3.705923 4.770380 4.537851 5.079774 4.596399 5.268713 5.980284 4.944264 5.822297 4.353012 0.000000 4.170098 3.510847 5.608692 2.157410 4.600350 4.650973 6.521180 5.882997 1.094912 3.775399 3.712195 6.213916 2.403318 2.504242 5.389768 3.953489 5.213310 4.709765 4.902403 5.589187 6.248027 6.833469 7.489357 5.749413 6.970867 5.504987 1.763911 0.000000 3.387765 2.788110 4.531599 2.171168 4.365922 4.175070 5.505756 4.444070 1.094355 2.860837 2.532501 5.262102 2.525630 3.069549 5.189852 4.132825 4.951086 4.326211 4.762870 4.870959 5.206598 6.064109 6.343447 4.304857 5.498822 3.937094 1.777279 1.771224 0.000000 2.0480175 0.9459845 0.9161356 -9.86899 -9.86877 -9.86760 -9.86724 -0.74448 -0.70484 -0.65739 -0.64133 -0.60578 -0.56691 -0.55026 -0.50722 -0.46890 -0.42301 -0.40099 -0.38282 -0.37806 -0.37036 -0.36203 -0.34755 -0.33327 -0.33170 -0.32439 -0.31647 -0.30197 -0.29579 -0.28690 -0.27993 -0.27907 -0.25876 -0.24950 -0.24901 0.08465 0.08763 0.09546 0.11137 0.11688 0.12101 0.13218 0.14033 0.14675 0.15276 0.15531 0.16221 0.16326 0.16625 0.17491 0.18038 0.18475 0.19269 0.19956 0.20531 0.21215 0.21625 0.21996 0.23184 0.23879 0.24660 0.25601 0.26453 0.28137 0.28794 0.30610 0.32474 0.32775 0.33069 0.33758 0.34522 0.34855 0.35328 0.37447 0.39306 0.40799 0.43191 0.44498 0.45442 0.47699 0.47936 0.48590 0.51157 0.52355 0.54233 0.54410 0.57861 0.60642 0.63871 0.76514 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S 1.17435 0.81408 0.72267 0.58770 0.85492 0.86544 0.88834 0.00768 0.01839 0.07027 1.17433 0.81409 0.72344 0.57149 0.85730 0.87013 0.88839 0.01365 0.04913 0.06000 1.17433 0.81412 0.72485 0.54520 0.85683 0.86854 0.88954 0.04219 0.04281 0.09169 1.17427 0.81419 0.72423 0.61591 0.87901 0.90235 0.88843 0.14109 0.14431 0.12488 1.17420 0.81427 0.72271 0.71325 0.92662 0.90708 0.89429 0.25003 0.22548 0.18651 1.17421 0.81427 0.72420 0.70028 0.92334 0.90619 0.89517 0.24289 0.21589 0.17687 1.17423 0.81426 0.72518 0.69620 0.89433 0.90204 0.92291 0.18873 0.18693 0.24663 1.17423 0.81428 0.72616 0.68865 0.92165 0.90826 0.89056 0.23487 0.21208 0.17416 1.17421 0.81434 0.72600 0.67270 0.92194 0.91229 0.89090 0.23102 0.20898 0.16370 0.52329 0.27765 0.52451 0.27095 0.52327 0.26947 0.51924 0.28406 0.52022 0.27736 0.51624 0.26483 0.51767 0.25521 0.51717 0.25269 0.51551 0.27296 0.51634 0.26037 0.51776 0.25981 0.51505 0.27597 0.51806 0.25323 0.51553 0.27322 0.51818 0.25880 0.51546 0.27373 0.51474 0.27414 0.51722 0.26233 0.51564 0.26941 0.51541 0.27254 0.0580 0.0741 0.0457 0.1046 -60.5270 -60.9471 -61.3341 -0.0741 0.2129 0.1136 0.4090 -0.0111 -0.3980 -0.0741 0.2129 0.1136 2.7900 1.8157 -0.9312 1.1344 3.6567 -1.0480 -0.4612 -0.2032 0.5625 1.7195 -1293.3945 -482.6738 -433.0984 -11.0911 1.0712 4.6494 -0.5151 1.1139 0.6596 -297.4384 -295.7508 -159.0196 2.9114 0.9212 3.1578 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568602 0.000000 1.568391 2.617382 0.000000 2.613591 1.556503 4.009248 0.000000 1.551047 2.586425 2.575091 3.120280 0.000000 2.599885 1.549222 3.148698 2.537920 3.160706 0.000000 2.578227 3.984260 1.550801 5.181062 3.055605 4.611834 0.000000 2.595689 3.038781 1.549959 4.461593 3.963786 3.616128 2.525726 0.000000 3.131573 2.616127 4.549941 1.544796 3.708672 3.952360 5.438430 4.869652 0.000000 1.112564 2.166291 2.156221 2.795129 2.165175 3.523241 2.739937 2.835277 2.714138 0.000000 2.167197 1.110194 2.794454 2.144157 3.514101 2.163033 4.191945 2.605794 2.821728 2.441279 0.000000 2.183094 2.910261 1.111159 4.367256 2.778389 2.857773 2.162259 2.168044 5.205423 3.068804 3.241244 0.000000 3.543433 2.165682 4.775273 1.109602 4.128645 2.703384 6.080046 4.999311 2.172311 3.777858 2.438427 5.028498 0.000000 2.933546 2.197034 4.400461 1.108706 2.853956 2.769078 5.455537 5.151439 2.182715 3.259803 3.073770 4.608511 1.767781 0.000000 2.208914 2.943850 2.811356 3.636075 1.106545 2.941853 3.385073 4.252083 4.538859 3.098023 3.926215 2.556757 4.488106 3.241806 0.000000 2.210204 2.774295 3.545548 2.709452 1.104567 3.421538 4.081201 4.793845 3.216986 2.570477 3.778946 3.782672 3.723348 2.156426 1.785781 0.000000 2.207409 3.544305 2.866122 4.058364 1.103655 4.206955 2.742379 4.315149 4.351814 2.466864 4.345017 3.188405 5.118695 3.804420 1.782994 1.775575 0.000000 3.556407 2.196334 4.136878 2.742112 4.164015 1.106418 5.643926 4.332493 4.193034 4.346793 2.502430 3.872117 2.437766 3.053742 3.970310 4.249425 5.237824 0.000000 2.895564 2.206353 3.574066 2.831814 2.869768 1.106098 4.853966 4.391506 4.294899 3.891006 3.097974 3.134399 3.112279 2.608260 2.385603 3.008480 3.926498 1.782693 0.000000 2.862377 2.216284 2.812762 3.518104 3.545199 1.104955 4.280863 3.135902 4.808540 3.848424 2.528836 2.264629 3.708860 3.813678 3.180625 4.084962 4.459286 1.784144 1.786252 0.000000 2.819351 4.248698 2.200642 5.252959 3.406239 5.180923 1.107888 2.830208 5.187647 2.519441 4.340960 3.093130 6.195254 5.610319 4.019854 4.269602 2.964564 6.159531 5.492768 4.998412 0.000000 2.874714 4.364681 2.218889 5.425247 2.747795 4.866303 1.103722 3.505517 5.744614 3.149971 4.812650 2.501038 6.391262 5.477721 2.949237 3.771678 2.166837 5.957200 4.857164 4.616210 1.789154 0.000000 3.541692 4.802799 2.198760 6.118913 4.075621 5.259023 1.106185 2.712235 6.423938 3.743825 4.875236 2.532590 6.944190 6.443711 4.237027 5.135177 3.769494 6.254221 5.560214 4.722009 1.787359 1.781953 0.000000 2.920101 2.767080 2.219803 4.198285 4.326953 3.084699 3.504674 1.104196 4.810704 3.317978 2.140260 2.499380 4.506773 4.964054 4.498421 5.037622 4.905599 3.585104 4.027442 2.559578 3.876399 4.381847 3.707313 0.000000 3.551204 4.092180 2.195653 5.551566 4.765853 4.466181 2.693836 1.106072 5.964969 3.799776 3.668895 2.548023 6.067805 6.203129 4.935066 5.694087 4.978747 5.172860 5.194260 3.783510 3.089886 3.703025 2.408593 1.782331 0.000000 2.823983 3.289402 2.202119 4.468549 4.280125 4.234877 2.849315 1.107862 4.521378 2.618169 2.684727 3.097997 5.033203 5.271534 4.810104 4.983512 4.538259 4.874569 5.042402 3.975981 2.707067 3.885116 3.142995 1.788535 1.786895 0.000000 2.897057 2.963575 4.332731 2.210129 3.240190 4.370386 4.934359 4.867756 1.105242 2.262727 3.316738 5.078142 3.105587 2.529608 4.224639 2.745680 3.645403 4.841199 4.577286 5.141391 4.571958 5.131272 5.977280 5.051049 5.915164 4.476025 0.000000 4.179726 3.562867 5.636728 2.197209 4.557461 4.729251 6.504939 5.958786 1.105810 3.779925 3.781858 6.247267 2.470644 2.553762 5.346364 3.868422 5.185150 4.802566 4.971778 5.678306 6.227249 6.748401 7.509207 5.840819 7.056436 5.589603 1.781941 0.000000 3.386825 2.838617 4.558956 2.199788 4.328675 4.255244 5.463495 4.528173 1.106962 2.817068 2.598147 5.324297 2.575355 3.109365 5.171384 4.060025 4.919382 4.428665 4.833283 4.963186 5.115770 5.964816 6.350910 4.435677 5.593447 4.001385 1.785706 1.786980 0.000000 2.0014676 0.9584609 0.9034764 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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4465 NPrTT= 21570 LenC2= 4374 LenP2D= 15335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.102962402841 -354.206389520117 -0.103427117276 -354.436890171650 -0.230500651533 -354.437346347482 -0.000456175832 -354.438925046818 -0.001578699337 -354.438931996606 -0.000006949788 -354.438933041943 -0.000001045337 -354.438941581172 -0.000008539229 -354.438941883072 -0.000000301900 -354.438941882201 0.000000000872 -354.438941891584 -0.000000009384 -354.438941891788 -0.000000000204 -354.438941891801 -0.000000000013 -354.438941892 13 3.527612469259e+02 -1.830249172730e+03 6.182880017623e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28045581e-02 2.91657604e-02 1.79733199e-02 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 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 1 1 1 1 -0.000345905 0.003980685 -0.004747832 0.001258654 -0.001243982 -0.005120859 0.002028148 -0.002518457 0.005720249 -0.004450095 0.001215479 0.002251650 -0.000651066 -0.001666016 0.001189814 -0.002194856 0.001916994 0.000696756 0.000184811 -0.001850709 -0.004960130 0.002397233 0.004564269 -0.001817654 0.002833172 -0.004466580 0.000648088 0.000481062 -0.003255415 0.008758690 -0.002521417 0.003637150 0.007978452 0.000977751 0.004490152 -0.007890746 0.002954976 0.007181409 -0.002000050 0.000568356 -0.003869378 -0.007537181 -0.001460696 0.002748684 -0.006639446 0.008063928 -0.001252802 -0.001142588 -0.005138791 -0.004040893 0.000256360 0.005484657 0.004194229 0.000334504 0.000527226 -0.003528232 -0.006195455 -0.007022831 0.003429873 -0.002135635 0.000988000 -0.005219481 0.005823742 -0.000197307 -0.005465408 -0.004899452 -0.005455810 0.003530117 0.001820783 0.005181610 0.005824436 0.001426066 -0.006676070 0.001151832 0.000519494 0.001948077 -0.003356952 0.006604008 -0.004161054 -0.006300829 0.001876521 0.006711712 -0.002821621 0.002452356 -0.002313476 0.002991444 0.006729496 0.008758690 0.004103972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -354.442370821926 -354.442381300201 -0.000010478275 -354.442381283915 0.000000016286 -354.442381324343 -0.000000040428 -354.442381324648 -0.000000000305 -354.442381324692 -0.000000000044 -354.442381324687 0.000000000005 -354.442381325 7 3.523207244590e+02 -1.824341264381e+03 6.156086893053e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451718. IVT= 70868 IEndB= 70868 NGot= 939524096 MDV= 903196359 LenX= 903196359 LenY= 903179018 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -9.892640 -9.889260 -9.889169 -9.882640 -9.876293 -9.874181 -9.873570 -9.873045 -9.871855 -0.740548 -0.698670 -0.651550 -0.638008 -0.603117 -0.566200 -0.549834 -0.505647 -0.464093 -0.419197 -0.398393 -0.380330 -0.375785 -0.367266 -0.358844 -0.342722 -0.331121 -0.330015 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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 28 H 1S 2S 29 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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|28 H 1S|2S|29 H 1S|2S 1.17438 0.81409 0.72165 0.59544 0.85386 0.86090 0.88081 0.00046 0.01903 0.07893 1.17436 0.81410 0.72221 0.58363 0.85443 0.86311 0.88275 0.00931 0.04755 0.07019 1.17437 0.81413 0.72345 0.55980 0.85368 0.85801 0.88507 0.04331 0.03310 0.09520 1.17432 0.81421 0.72250 0.63391 0.87362 0.89142 0.88235 0.13884 0.13349 0.13127 1.17424 0.81430 0.72152 0.71889 0.92037 0.90102 0.88693 0.25017 0.22344 0.18603 1.17425 0.81430 0.72261 0.71071 0.91746 0.89849 0.88890 0.24273 0.21371 0.17943 1.17427 0.81428 0.72367 0.70632 0.88969 0.89451 0.91503 0.19297 0.18790 0.24171 1.17427 0.81430 0.72426 0.70246 0.91606 0.89855 0.88565 0.23627 0.20651 0.18148 1.17426 0.81436 0.72416 0.68792 0.91566 0.90134 0.88428 0.23225 0.20563 0.17367 0.51746 0.28919 0.51928 0.27730 0.51734 0.28400 0.51450 0.29277 0.51487 0.29011 0.51137 0.27495 0.51304 0.26267 0.51331 0.26413 0.51119 0.28031 0.51159 0.27014 0.51302 0.26549 0.51004 0.28568 0.51384 0.26241 0.51141 0.27958 0.51393 0.26266 0.51126 0.28070 0.50987 0.28293 0.51259 0.26698 0.51104 0.27619 0.51051 0.27997 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 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 H H H H 0.000450 -0.021654 -0.040103 -0.395911 -0.796906 -0.762571 -0.740351 -0.739809 -0.713513 0.193352 0.203412 0.198658 0.192729 0.195027 0.213675 0.224286 0.222559 0.208506 0.218269 0.221487 0.204289 0.223742 0.209004 0.223412 0.208038 0.207202 0.220431 0.212768 0.209522 0.00000 1.94877356e-02 2.71636354e-02 2.54549339e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0495 0.0690 0.0647 0.1068 -60.9095 -61.2117 -61.2480 -0.0373 0.2443 0.0713 0.2136 -0.0886 -0.1249 -0.0373 0.2443 0.0713 2.4567 1.6914 -0.3767 1.1114 3.2297 -0.8421 -0.0969 -0.1950 0.3402 1.2415 -1292.3546 -516.5347 -419.6570 -5.5156 2.8812 12.0080 3.0248 1.3546 2.8168 -301.7753 -293.3252 -162.9623 3.3631 2.1562 4.8929 0 -354.4423813 4.727E-9 1.836E-5 0.1587696,-0.06588,-0.0928896,-0.0277339,0.1816315,0.0530025 C01 [X(C9H20)] 0.0194877 0.0271636 0.0254549 @ -0.000016629 -0.000004906 -0.000004130 -0.000008970 0.000019009 0.000000976 0.000010072 -0.000029267 -0.000017614 0.000015762 0.000013655 0.000003436 -0.000028428 0.000038935 0.000023178 0.000003569 -0.000035841 0.000011463 0.000038076 -0.000001264 0.000009388 -0.000005087 -0.000013597 0.000011731 -0.000016210 0.000045349 -0.000037364 0.000018360 -0.000016033 0.000026807 -0.000013260 0.000018756 0.000010017 -0.000008773 -0.000002185 -0.000017949 0.000016746 0.000020295 0.000010704 0.000017681 -0.000005113 -0.000009517 0.000003548 0.000007160 -0.000018109 0.000011357 -0.000003692 0.000010872 -0.000036579 -0.000020358 0.000009638 0.000010563 0.000021584 0.000004789 -0.000007479 -0.000015167 -0.000029661 -0.000024717 -0.000008802 0.000000730 0.000012584 -0.000019266 0.000016741 0.000038061 -0.000034715 -0.000022161 -0.000017303 -0.000000641 0.000003188 0.000001557 0.000002250 -0.000005318 -0.000028972 -0.000008083 -0.000003970 0.000003870 -0.000011753 0.000018123 -0.000011585 -0.000007336 -0.000005865 0.000027579 0.000019953 -0.000013305 -0.000005393 0.000031071 0.000013181 108.0963 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000013533 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13717.inp" -scrdir="/scratch/" chk=000013533-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 000013533 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000486 0.000096 0.026906 0.009829 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.966701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.9694863446 130 296 130 37 37 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 29 29 29 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568601 0.000000 1.568391 2.617382 0.000000 2.613590 1.556503 4.009248 0.000000 1.551047 2.586425 2.575090 3.120280 0.000000 2.599884 1.549223 3.148697 2.537920 3.160706 0.000000 2.578227 3.984260 1.550801 5.181062 3.055604 4.611833 0.000000 2.595688 3.038780 1.549959 4.461593 3.963785 3.616127 2.525726 0.000000 3.131573 2.616127 4.549941 1.544796 3.708672 3.952360 5.438429 4.869652 0.000000 1.112565 2.166291 2.156220 2.795129 2.165175 3.523241 2.739937 2.835276 2.714138 0.000000 2.167196 1.110193 2.794454 2.144157 3.514101 2.163033 4.191945 2.605793 2.821727 2.441278 0.000000 2.183094 2.910261 1.111159 4.367256 2.778389 2.857773 2.162258 2.168044 5.205423 3.068804 3.241244 0.000000 3.543432 2.165682 4.775272 1.109602 4.128645 2.703384 6.080046 4.999311 2.172311 3.777858 2.438426 5.028498 0.000000 2.933546 2.197034 4.400460 1.108706 2.853956 2.769078 5.455537 5.151439 2.182715 3.259803 3.073770 4.608511 1.767782 0.000000 2.208914 2.943851 2.811357 3.636075 1.106545 2.941853 3.385073 4.252083 4.538859 3.098024 3.926216 2.556758 4.488106 3.241806 0.000000 2.210204 2.774295 3.545547 2.709452 1.104568 3.421538 4.081201 4.793845 3.216986 2.570477 3.778945 3.782672 3.723347 2.156426 1.785781 0.000000 2.207409 3.544305 2.866122 4.058363 1.103655 4.206954 2.742379 4.315149 4.351814 2.466864 4.345016 3.188405 5.118695 3.804420 1.782994 1.775574 0.000000 3.556406 2.196334 4.136878 2.742112 4.164015 1.106419 5.643925 4.332493 4.193034 4.346792 2.502430 3.872117 2.437766 3.053742 3.970310 4.249425 5.237823 0.000000 2.895564 2.206353 3.574066 2.831814 2.869768 1.106098 4.853966 4.391506 4.294900 3.891006 3.097974 3.134400 3.112279 2.608260 2.385604 3.008480 3.926498 1.782693 0.000000 2.862376 2.216284 2.812762 3.518104 3.545199 1.104955 4.280863 3.135901 4.808540 3.848424 2.528836 2.264628 3.708860 3.813678 3.180625 4.084962 4.459286 1.784144 1.786252 0.000000 2.819352 4.248698 2.200642 5.252960 3.406239 5.180923 1.107888 2.830208 5.187647 2.519442 4.340960 3.093130 6.195254 5.610319 4.019854 4.269602 2.964565 6.159531 5.492769 4.998411 0.000000 2.874715 4.364681 2.218889 5.425248 2.747795 4.866303 1.103722 3.505517 5.744615 3.149972 4.812651 2.501038 6.391263 5.477721 2.949237 3.771678 2.166837 5.957200 4.857165 4.616210 1.789154 0.000000 3.541692 4.802799 2.198761 6.118914 4.075620 5.259023 1.106186 2.712235 6.423939 3.743825 4.875237 2.532590 6.944190 6.443711 4.237027 5.135178 3.769494 6.254221 5.560215 4.722009 1.787359 1.781953 0.000000 2.920101 2.767080 2.219804 4.198285 4.326953 3.084700 3.504674 1.104197 4.810704 3.317979 2.140260 2.499381 4.506772 4.964054 4.498422 5.037622 4.905599 3.585104 4.027443 2.559578 3.876399 4.381848 3.707314 0.000000 3.551204 4.092180 2.195653 5.551566 4.765853 4.466181 2.693836 1.106073 5.964969 3.799776 3.668895 2.548024 6.067805 6.203129 4.935067 5.694087 4.978747 5.172860 5.194260 3.783510 3.089886 3.703026 2.408594 1.782331 0.000000 2.823983 3.289402 2.202120 4.468549 4.280125 4.234877 2.849315 1.107863 4.521378 2.618169 2.684727 3.097997 5.033203 5.271533 4.810105 4.983512 4.538259 4.874568 5.042402 3.975980 2.707067 3.885117 3.142996 1.788535 1.786895 0.000000 2.897057 2.963575 4.332731 2.210129 3.240190 4.370386 4.934359 4.867756 1.105242 2.262727 3.316738 5.078142 3.105587 2.529608 4.224640 2.745679 3.645403 4.841199 4.577286 5.141391 4.571959 5.131272 5.977280 5.051049 5.915165 4.476026 0.000000 4.179725 3.562867 5.636728 2.197209 4.557461 4.729251 6.504939 5.958786 1.105810 3.779925 3.781858 6.247266 2.470645 2.553762 5.346364 3.868421 5.185150 4.802566 4.971778 5.678306 6.227249 6.748402 7.509207 5.840819 7.056437 5.589603 1.781941 0.000000 3.386825 2.838616 4.558955 2.199788 4.328675 4.255244 5.463494 4.528172 1.106962 2.817068 2.598147 5.324297 2.575355 3.109365 5.171384 4.060025 4.919382 4.428665 4.833283 4.963185 5.115770 5.964816 6.350911 4.435676 5.593447 4.001384 1.785707 1.786980 0.000000 C9H20 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 0 108.0963 AuxInfo=1/0/N:9,7,8,6,5,4,3,2,1/E:(2,3)/rA:29CCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s2;s3;s3;s4;s1;s2;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0014678 0.9584610 0.9034765 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= 4465 NPrTT= 21570 LenC2= 4374 LenP2D= 15335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.69D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 130 130 130 130 130 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -354.124851356833 -354.220362975060 -0.095511618227 -354.440382802639 -0.220019827579 -354.440729436483 -0.000346633844 -354.442362788404 -0.001633351921 -354.442369220538 -0.000006432134 -354.442370115172 -0.000000894633 -354.442401629695 -0.000031514523 -354.442402049762 -0.000000420067 -354.442402046491 0.000000003272 -354.442402061914 -0.000000015424 -354.442402062168 -0.000000000253 -354.442402062176 -0.000000000008 -354.442402062177 -0.000000000001 -354.442402062 14 3.523205679620e+02 -1.824341059663e+03 6.156086032941e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451942. IVT= 71092 IEndB= 71092 NGot= 402653184 MDV= 366325223 LenX= 366325223 LenY= 366307882 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= 8515 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37389173. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.82D-15 1.11D-09 XBig12= 8.14D+01 2.05D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.82D-15 1.11D-09 XBig12= 4.14D+00 3.21D-01. 87 vectors produced by pass 2 Test12= 3.82D-15 1.11D-09 XBig12= 6.80D-03 9.71D-03. 87 vectors produced by pass 3 Test12= 3.82D-15 1.11D-09 XBig12= 6.17D-07 8.14D-05. 26 vectors produced by pass 4 Test12= 3.82D-15 1.11D-09 XBig12= 1.75D-11 3.25D-07. 3 vectors produced by pass 5 Test12= 3.82D-15 1.11D-09 XBig12= 7.52D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 377 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.497 -0.550 94.014 -0.474 -0.317 91.058 153.054 -0.356 147.813 -0.432 -0.079 148.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT934.400S 2017-04-20T20:31:18.000+02:00 -9.89265 -9.88926 -9.88917 -9.88264 -9.87629 -9.87419 -9.87358 -9.87304 -9.87187 -0.74055 -0.69867 -0.65155 -0.63801 -0.60312 -0.56620 -0.54983 -0.50565 -0.46409 -0.41920 -0.39840 -0.38033 -0.37578 -0.36727 -0.35884 -0.34273 -0.33113 -0.33002 -0.32373 -0.31629 -0.30204 -0.29792 -0.28762 -0.28138 -0.27769 -0.25781 -0.24978 -0.24790 0.08123 0.08571 0.09257 0.10852 0.11223 0.11719 0.12900 0.13677 0.14208 0.14844 0.15349 0.15826 0.16002 0.16198 0.17127 0.17634 0.17982 0.18832 0.19699 0.20128 0.20861 0.21011 0.21880 0.22673 0.23562 0.24282 0.25154 0.25810 0.27806 0.28655 0.30086 0.32360 0.32558 0.32916 0.33443 0.34245 0.34621 0.35156 0.37060 0.39021 0.40497 0.42378 0.43582 0.44515 0.46864 0.47675 0.48266 0.50437 0.51799 0.54119 0.54565 0.57681 0.60782 0.64113 0.76156 0.77690 0.87818 0.89451 0.93158 0.94764 0.97726 0.99669 1.03578 1.04143 1.05523 1.06493 1.07988 1.09243 1.10054 1.10985 1.11605 1.14286 1.14953 1.17159 1.18060 1.20790 1.21950 1.25164 1.27414 1.30074 1.33729 1.35859 1.38561 1.48217 22.47262 22.56168 22.61119 22.64288 22.65671 22.67121 22.69114 22.69537 22.70729 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 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 H H H H 0.000518 -0.021477 -0.040215 -0.396050 -0.797030 -0.762609 -0.740385 -0.739769 -0.713481 0.193337 0.203381 0.198624 0.192745 0.195067 0.213707 0.224319 0.222599 0.208498 0.218261 0.221479 0.204322 0.223760 0.209041 0.223386 0.208047 0.207199 0.220436 0.212768 0.209519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.193855 0.181904 0.158409 -0.008238 -0.136404 -0.114370 -0.103262 -0.101136 -0.070758 0.00000 -1.88868407e-02 2.59467377e-02 -2.69398444e-02 1.07497258e+02 -5.49900051e-01 9.40137881e+01 -4.73709536e-01 -3.17173001e-01 9.10576982e+01 -27.5764 -5.9305 -0.0005 0.0007 0.0007 4.0223 52.4387 64.3442 99.7622 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.3371 64.1810 99.7126 163.8226 172.9262 184.3745 211.7357 222.3705 235.3277 253.4581 282.9674 348.2682 368.3478 381.7022 415.4363 441.2268 460.6745 559.4342 722.0527 794.9553 797.0543 865.2168 910.3084 915.2124 954.5016 957.0118 965.6746 992.1318 1002.3924 1024.8265 1064.2949 1087.9866 1130.0606 1161.2788 1168.1098 1173.3643 1190.4862 1253.3474 1271.7624 1287.3959 1306.2284 1317.9992 1321.7700 1344.9867 1349.4864 1372.8295 1380.8128 1386.5878 1387.3978 1392.8005 1461.3043 1466.9161 1469.5387 1476.0392 1477.8084 1479.3282 1481.2343 1484.2424 1488.6876 1491.7837 1502.7790 2939.7364 2959.9823 2964.9032 2966.7726 2969.2188 2971.8433 2973.1773 2975.1705 2982.1973 3014.0291 3055.5195 3062.1501 3063.0357 3065.8316 3070.0308 3070.2832 3071.9648 3072.8498 3076.4666 3084.8229 2.5085 2.5180 1.9807 1.2574 1.5441 1.3166 1.2365 1.2872 1.2975 1.4123 2.0750 2.1230 2.3479 2.1303 2.7776 2.4350 2.4856 2.1518 1.8955 2.0156 1.3665 1.9234 1.2413 1.7238 1.2918 1.3840 1.2507 1.7730 1.6461 1.5878 2.3212 2.3713 2.0297 2.1454 2.1963 1.8730 2.2285 1.2089 1.3301 1.3289 1.2982 1.3089 1.4464 1.4289 1.4557 1.2178 1.2196 1.2150 1.2062 1.1989 1.0556 1.0557 1.0506 1.0492 1.0438 1.0553 1.0507 1.0496 1.0557 1.0515 1.0525 1.0797 1.0833 1.0610 1.0421 1.0563 1.0454 1.0461 1.0372 1.0377 1.0998 1.0988 1.0991 1.0982 1.0991 1.0983 1.0993 1.0985 1.0986 1.0986 1.0969 0.0040 0.0061 0.0116 0.0199 0.0272 0.0264 0.0327 0.0375 0.0423 0.0535 0.0979 0.1517 0.1877 0.1829 0.2824 0.2793 0.3108 0.3968 0.5823 0.7505 0.5115 0.8483 0.6060 0.8507 0.6934 0.7468 0.6872 1.0282 0.9745 0.9825 1.5491 1.6538 1.5271 1.7046 1.7657 1.5193 1.8609 1.1189 1.2675 1.2976 1.3050 1.3396 1.4889 1.5229 1.5619 1.3523 1.3701 1.3763 1.3679 1.3703 1.3281 1.3384 1.3367 1.3467 1.3430 1.3606 1.3583 1.3624 1.3785 1.3787 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