Gaussian 09 GINC-KIMIK2027 CBGUSER 000166217 EM64L-G09RevD.01 10-Sep-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:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26471.inp" -scrdir="/scratch/" chk=000166217.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 000166217 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 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 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 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 (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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 2 3 7 10 4 11 12 6 8 5 13 14 6 15 16 17 18 19 20 9 21 22 23 24 25 1.5419 1.5189 1.533 1.0979 1.5254 1.0963 1.0984 1.3453 1.5029 1.5276 1.0967 1.096 1.4996 1.096 1.0968 1.0873 1.0947 1.0953 1.0955 1.515 1.0975 1.0946 1.095 1.0954 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 1 4 4 11 1 1 6 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 1 1 1 18 18 19 3 3 3 9 9 21 8 8 8 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 10 7 10 10 4 11 12 11 12 12 6 8 8 5 13 14 13 14 14 6 15 16 15 16 16 5 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 112.0637 110.8386 106.6253 110.8514 108.6878 107.5567 111.9948 110.5515 109.0313 109.9198 108.7686 106.3965 122.0036 116.8528 121.1219 111.1446 109.8156 110.0334 109.6523 109.5594 106.526 113.6987 109.0509 109.4783 109.4288 108.073 106.8878 124.2186 119.5571 116.2207 111.5673 111.8401 110.6882 107.6173 107.0215 107.892 111.5641 109.928 111.0602 108.7368 109.7624 105.5929 110.1467 111.4873 111.4907 107.7435 107.7367 108.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 7 7 7 10 10 10 2 2 7 7 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 8 8 1 1 1 6 6 6 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 21 21 21 22 22 22 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 11 12 4 11 12 4 11 12 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 5 13 14 5 13 14 5 13 14 5 17 5 17 9 21 22 9 21 22 6 15 16 6 15 16 6 15 16 3 17 3 17 3 17 23 24 25 23 24 25 23 24 25 -45.226 -168.1725 75.1979 79.1926 -43.754 -160.3835 -164.0317 73.0218 -43.6078 15.9768 -162.345 -108.4347 73.2435 133.5576 -44.7642 171.51 -67.8911 52.4496 -63.3848 57.2141 177.5548 55.309 175.9078 -63.7514 58.103 -63.4069 179.6431 -178.5936 59.8966 -57.0535 -62.4736 176.0165 59.0665 1.1187 -178.1602 179.3697 0.0908 88.3381 -150.9531 -34.4662 -89.9995 30.7093 147.1962 -40.2059 -162.6106 80.7659 81.3993 -41.0054 -157.6289 -162.0225 75.5728 -41.0507 11.3007 -169.3986 133.4967 -47.2025 -110.455 68.8458 179.1302 59.5733 -61.3193 57.7274 -61.8295 177.2779 -57.3268 -176.8836 62.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3672 LenP2D= 13213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.58D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00225 0.00511 0.00525 0.00683 0.01182 0.01365 0.01722 0.03032 0.03196 0.04151 0.04290 0.04478 0.04697 0.04993 0.05437 0.05480 0.05530 0.05593 0.05638 0.05695 0.05823 0.06022 0.07531 0.08031 0.08184 0.09464 0.09498 0.10039 0.12111 0.12963 0.15177 0.15967 0.15990 0.15999 0.16012 0.16052 0.16076 0.16352 0.17051 0.19554 0.21744 0.22546 0.24889 0.27548 0.28775 0.28905 0.29348 0.30251 0.30976 0.31867 0.33023 0.33912 0.33963 0.33975 0.34040 0.34100 0.34121 0.34134 0.34154 0.34195 0.34203 0.34255 0.34286 0.34302 0.34503 0.34908 0.35385 0.54923 RFO step: Lambda=-1.13817925D-07. 1 2 3 0.00180539 0.00000360 0.00000000 0.00000344 0.00000071 0.00000071 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.93603 2.89727 2.94099 2.09936 2.92061 2.09359 2.09555 2.57716 2.88252 2.92238 2.09278 2.09155 2.87030 2.09551 2.10134 2.08077 2.08861 2.08815 2.09074 2.93448 2.09197 2.09654 2.08981 2.08821 2.08897 1.94217 1.94739 1.87894 1.94525 1.88273 1.86315 1.95067 1.91159 1.90526 1.92716 1.89845 1.86872 2.12379 2.04965 2.10961 1.92813 1.91178 1.92708 1.90998 1.92293 1.86276 1.96008 1.92280 1.91729 1.91444 1.90280 1.84267 2.18159 2.07027 2.03120 1.94919 1.93799 1.92824 1.87711 1.88025 1.88864 1.97952 1.90847 1.92202 1.89865 1.89357 1.85750 1.93390 1.93066 1.94852 1.88863 1.87767 1.88217 -0.82630 -2.96773 1.27458 1.35846 -0.78297 -2.82385 -2.88592 1.25584 -0.78504 0.30362 -2.82059 -1.88234 1.27664 2.36095 -0.76326 3.13637 -1.05173 1.04392 -0.96377 1.13132 -3.05622 1.08800 -3.10010 -1.00445 1.06552 -1.03969 -3.08617 -3.08515 1.09283 -0.95365 -1.03934 3.13864 1.09216 -0.00565 -3.12998 3.11796 -0.00636 1.23899 -2.92186 -0.88669 -1.88536 0.23697 2.27214 -0.73652 -2.87612 1.38426 1.36976 -0.76984 -2.79265 -2.87046 1.27313 -0.74967 0.22812 -2.93039 2.37244 -0.78608 -1.90093 1.22375 3.13875 1.04419 -1.05187 1.01093 -1.08363 3.10349 -1.00295 -3.09751 1.08961 -0.00001 0.00006 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00006 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00007 0.00000 -0.00006 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00007 0.00001 0.00000 0.00002 0.00005 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00009 -0.00002 0.00008 0.00000 0.00002 0.00004 -0.00010 0.00021 0.00005 -0.00008 -0.00012 0.00004 -0.00012 -0.00004 -0.00006 0.00012 0.00003 0.00007 0.00003 -0.00005 0.00002 -0.00018 0.00006 0.00004 0.00003 0.00000 0.00006 -0.00006 0.00004 -0.00001 -0.00002 0.00008 -0.00002 -0.00005 0.00002 0.00004 -0.00016 0.00006 0.00001 0.00001 0.00000 0.00009 -0.00019 0.00003 -0.00009 0.00018 0.00002 0.00007 -0.00006 0.00001 -0.00002 0.00006 0.00002 -0.00001 -0.00031 -0.00036 -0.00039 -0.00034 -0.00039 -0.00041 -0.00014 -0.00019 -0.00022 -0.00019 -0.00032 -0.00032 -0.00045 -0.00026 -0.00039 -0.00220 -0.00226 -0.00211 -0.00224 -0.00230 -0.00214 -0.00240 -0.00246 -0.00230 0.00053 0.00057 0.00043 0.00049 0.00053 0.00039 0.00066 0.00070 0.00056 0.00048 -0.00006 0.00061 0.00007 -0.00086 -0.00073 -0.00068 -0.00098 -0.00086 -0.00081 -0.00024 -0.00019 -0.00018 -0.00026 -0.00021 -0.00020 -0.00017 -0.00012 -0.00011 -0.00023 0.00030 -0.00024 0.00029 -0.00024 0.00030 -0.00196 -0.00200 -0.00198 -0.00200 -0.00204 -0.00202 -0.00219 -0.00223 -0.00221 0.00006 0.00025 -0.00002 -0.00006 0.00004 0.00000 -0.00004 -0.00011 0.00010 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00025 -0.00006 -0.00005 -0.00003 0.00002 -0.00003 0.00004 0.00038 0.00002 -0.00017 0.00007 -0.00037 0.00010 0.00038 -0.00020 -0.00003 -0.00030 0.00004 0.00000 0.00010 -0.00010 -0.00004 -0.00011 0.00014 -0.00014 0.00010 0.00005 0.00000 -0.00001 -0.00002 -0.00009 0.00016 -0.00004 0.00000 -0.00011 0.00010 -0.00022 0.00010 -0.00014 0.00004 0.00016 0.00007 0.00009 0.00001 -0.00001 -0.00022 -0.00005 0.00019 0.00002 -0.00009 -0.00010 0.00005 0.00002 0.00010 0.00038 0.00009 -0.00006 0.00048 0.00018 0.00003 0.00026 -0.00003 -0.00018 -0.00007 -0.00012 -0.00047 -0.00052 0.00003 -0.00002 0.00049 0.00047 0.00053 0.00070 0.00068 0.00074 0.00047 0.00045 0.00051 -0.00014 0.00013 0.00005 0.00039 0.00067 0.00058 0.00025 0.00052 0.00044 -0.00057 0.00028 -0.00052 0.00033 -0.00071 -0.00093 -0.00070 -0.00076 -0.00098 -0.00075 -0.00042 -0.00030 -0.00023 -0.00067 -0.00055 -0.00049 -0.00064 -0.00052 -0.00045 0.00081 -0.00002 0.00074 -0.00010 0.00073 -0.00010 -0.00222 -0.00225 -0.00224 -0.00213 -0.00216 -0.00215 -0.00220 -0.00223 -0.00223 -0.00001 0.00025 -0.00007 0.00003 0.00003 0.00001 -0.00003 -0.00010 0.00013 0.00008 -0.00004 0.00001 0.00002 0.00005 0.00003 0.00001 0.00004 -0.00004 -0.00002 0.00016 -0.00008 0.00002 -0.00003 0.00004 0.00001 -0.00006 0.00059 0.00007 -0.00025 -0.00005 -0.00032 -0.00001 0.00034 -0.00027 0.00009 -0.00027 0.00011 0.00004 0.00004 -0.00008 -0.00022 -0.00005 0.00018 -0.00012 0.00009 0.00012 -0.00006 0.00003 -0.00003 -0.00011 0.00024 -0.00006 -0.00005 -0.00009 0.00014 -0.00038 0.00016 -0.00013 0.00005 0.00016 0.00016 -0.00010 0.00004 -0.00010 -0.00004 -0.00003 0.00025 -0.00003 -0.00008 -0.00012 0.00011 0.00004 0.00009 0.00007 -0.00028 -0.00045 0.00014 -0.00021 -0.00038 0.00012 -0.00023 -0.00040 -0.00026 -0.00043 -0.00080 -0.00097 -0.00023 -0.00041 -0.00171 -0.00180 -0.00158 -0.00154 -0.00162 -0.00140 -0.00192 -0.00201 -0.00179 0.00039 0.00071 0.00049 0.00088 0.00119 0.00098 0.00091 0.00122 0.00100 -0.00009 0.00022 0.00010 0.00040 -0.00157 -0.00166 -0.00138 -0.00174 -0.00183 -0.00156 -0.00066 -0.00049 -0.00041 -0.00093 -0.00076 -0.00069 -0.00080 -0.00064 -0.00056 0.00058 0.00028 0.00049 0.00020 0.00049 0.00019 -0.00418 -0.00424 -0.00422 -0.00413 -0.00420 -0.00418 -0.00439 -0.00446 -0.00444 2.93602 2.89752 2.94091 2.09939 2.92064 2.09360 2.09552 2.57705 2.88265 2.92246 2.09274 2.09156 2.87032 2.09555 2.10137 2.08078 2.08865 2.08810 2.09072 2.93464 2.09189 2.09656 2.08978 2.08825 2.08898 1.94211 1.94798 1.87901 1.94500 1.88268 1.86282 1.95066 1.91193 1.90499 1.92725 1.89818 1.86883 2.12383 2.04969 2.10953 1.92791 1.91173 1.92726 1.90986 1.92303 1.86288 1.96002 1.92283 1.91726 1.91432 1.90304 1.84261 2.18154 2.07018 2.03134 1.94881 1.93815 1.92812 1.87717 1.88041 1.88879 1.97942 1.90851 1.92192 1.89861 1.89354 1.85775 1.93386 1.93058 1.94841 1.88875 1.87771 1.88226 -0.82623 -2.96801 1.27413 1.35860 -0.78318 -2.82423 -2.88580 1.25561 -0.78544 0.30336 -2.82102 -1.88313 1.27567 2.36071 -0.76367 3.13466 -1.05352 1.04235 -0.96530 1.12970 -3.05762 1.08608 -3.10211 -1.00624 1.06591 -1.03898 -3.08568 -3.08427 1.09403 -0.95267 -1.03843 3.13987 1.09317 -0.00574 -3.12976 3.11806 -0.00597 1.23743 -2.92351 -0.88807 -1.88710 0.23514 2.27058 -0.73718 -2.87661 1.38385 1.36883 -0.77061 -2.79333 -2.87126 1.27249 -0.75023 0.22870 -2.93011 2.37293 -0.78588 -1.90043 1.22394 3.13457 1.03995 -1.05610 1.00680 -1.08783 3.09932 -1.00735 -3.10197 1.08517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.008958 0.001805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.538774e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 2 3 7 10 4 11 12 6 8 5 13 14 6 15 16 17 18 19 20 9 21 22 23 24 25 1.5537 1.5332 1.5563 1.1109 1.5455 1.1079 1.1089 1.3638 1.5254 1.5465 1.1075 1.1068 1.5189 1.1089 1.112 1.1011 1.1052 1.105 1.1064 1.5529 1.107 1.1094 1.1059 1.105 1.1054 -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 = -0.0001|-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 = 0.0001|-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 2 2 2 3 3 7 1 1 1 4 4 11 1 1 6 2 2 2 5 5 13 4 4 4 6 6 15 3 3 5 1 1 1 18 18 19 3 3 3 9 9 21 8 8 8 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 7 10 7 10 10 4 11 12 11 12 12 6 8 8 5 13 14 13 14 14 6 15 16 15 16 16 5 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 111.278 111.5772 107.6554 111.4545 107.8725 106.7505 111.765 109.5259 109.1632 110.4184 108.7731 107.07 121.6843 117.4363 120.8718 110.4737 109.5368 110.4134 109.4338 110.176 106.7286 112.3044 110.1683 109.8527 109.6891 109.0227 105.5772 124.996 118.6178 116.3794 111.6806 111.0387 110.4802 107.5507 107.7302 108.2109 113.4179 109.3473 110.1235 108.7849 108.4937 106.4269 110.8041 110.6186 111.6422 108.2107 107.5825 107.8404 -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|-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 3 3 3 7 7 7 10 10 10 2 2 7 7 10 10 2 2 2 3 3 3 10 10 10 1 1 1 11 11 11 12 12 12 1 1 8 8 1 1 1 6 6 6 2 2 2 13 13 13 14 14 14 4 4 15 15 16 16 3 3 3 21 21 21 22 22 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 4 11 12 4 11 12 4 11 12 6 8 6 8 6 8 18 19 20 18 19 20 18 19 20 5 13 14 5 13 14 5 13 14 5 17 5 17 9 21 22 9 21 22 6 15 16 6 15 16 6 15 16 3 17 3 17 3 17 23 24 25 23 24 25 23 24 -47.3436 -170.0384 73.0278 77.8339 -44.8609 -161.7947 -165.3509 71.9543 -44.9795 17.3961 -161.6077 -107.8499 73.1463 135.2723 -43.7315 179.7008 -60.2596 59.8123 -55.2198 64.8198 -175.1083 62.3379 -177.6226 -57.5506 61.0495 -59.5699 -176.8245 -176.766 62.6146 -54.64 -59.5496 179.831 62.5763 -0.3239 -179.3345 178.646 -0.3646 70.9891 -167.41 -50.8035 -108.0232 13.5777 130.1842 -42.1997 -164.7897 79.3123 78.4812 -44.1089 -160.0069 -164.465 72.9449 -42.9531 13.0703 -167.8992 135.9307 -45.0388 -108.915 70.1155 179.8371 59.8277 -60.268 57.9222 -62.0872 177.8171 -57.4651 -177.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.541871 0.000000 1.518869 2.538452 0.000000 2.542818 1.525397 2.894776 0.000000 2.994053 2.518213 2.515471 1.527574 0.000000 2.506532 2.847958 1.345321 2.534482 1.499574 0.000000 1.532986 2.531621 2.512883 3.218824 3.911717 3.478803 0.000000 2.574496 3.899077 1.502936 4.393464 3.895803 2.481697 3.204512 0.000000 3.354115 4.500712 2.495514 5.212999 4.642129 3.301804 4.308573 1.514952 0.000000 1.097915 2.133417 2.140329 3.443837 3.866946 3.270108 2.137960 2.720187 3.057614 0.000000 2.183101 1.096267 3.478500 2.160582 3.468470 3.900557 2.663237 4.736840 5.346188 2.559519 0.000000 2.165240 1.098371 2.901122 2.147416 2.765121 3.099787 3.451553 4.160629 4.400402 2.346378 1.757276 0.000000 2.812766 2.159590 3.211392 1.096711 2.159424 2.962037 2.935366 4.617142 5.679803 3.834767 2.493207 3.058103 0.000000 3.491487 2.161844 3.926288 1.096025 2.157727 3.447608 4.161524 5.428862 6.129135 4.265344 2.478092 2.474383 1.757237 0.000000 3.868071 3.441220 3.279701 2.151164 1.095953 2.131473 4.515037 4.539388 5.428089 4.829023 4.276025 3.805588 2.367737 2.584418 0.000000 3.613927 2.931220 3.142705 2.157265 1.096795 2.114749 4.761247 4.434041 4.860446 4.286884 3.877952 2.759071 3.037826 2.373561 1.761377 0.000000 3.493802 3.923722 2.105993 3.509787 2.207192 1.087288 4.387685 2.680237 3.365942 4.155674 4.985113 4.074142 3.882699 4.334572 2.479225 2.586117 0.000000 2.186808 3.490628 2.808389 4.217002 4.690119 3.953435 1.094685 2.950204 4.065937 2.460986 3.669164 4.288989 3.934071 5.206289 5.265195 5.537729 4.699247 0.000000 2.190669 2.863962 2.764288 3.003264 3.653717 3.386435 1.095302 3.583701 4.888817 3.068030 3.048455 3.901534 2.393466 3.948680 4.007443 4.646524 4.233552 1.767428 0.000000 2.176433 2.724024 3.467948 3.579155 4.586703 4.390721 1.095530 4.193052 5.139978 2.503018 2.396070 3.630511 3.270670 4.329921 5.213814 5.364906 5.367501 1.760864 1.771206 0.000000 3.451819 4.674536 2.141928 4.869820 4.119950 2.639073 3.912166 1.097538 2.137258 3.770173 5.564833 4.981607 4.996483 5.909450 4.535710 4.693863 2.431212 3.617526 4.032766 4.973271 0.000000 2.695517 4.203422 2.153909 4.847384 4.627598 3.326260 2.844381 1.094606 2.148171 2.720336 4.847137 4.617144 4.899126 5.911753 5.245995 5.281167 3.646853 2.248455 3.334502 3.768054 1.746027 0.000000 4.292821 5.539546 3.443763 6.253567 5.651865 4.245006 5.042230 2.153338 1.095013 3.936116 6.338880 5.472219 6.648276 7.197003 6.365794 5.894019 4.153629 4.593525 5.621948 5.871649 2.456531 2.468239 0.000000 3.813981 4.678814 2.764698 5.209256 4.395958 3.135417 4.971533 2.170439 1.095432 3.637696 5.633040 4.408499 5.810690 6.030238 5.156292 4.405662 2.990747 4.903130 5.444258 5.820657 2.503240 3.069902 1.769221 0.000000 3.139130 4.204194 2.778233 5.194113 4.886865 3.744939 4.178854 2.170236 1.095110 2.512190 4.917911 3.984669 5.734656 6.037872 5.806854 5.037576 4.058668 3.994335 4.951901 4.822851 3.062907 2.519545 1.768884 1.773080 0.000000 2.3052273 1.2696061 0.9848394 -9.87682 -9.87445 -9.87246 -9.87162 -0.76005 -0.70397 -0.68310 -0.64563 -0.60311 -0.55737 -0.53099 -0.51270 -0.43494 -0.42777 -0.39929 -0.39434 -0.37299 -0.36603 -0.35964 -0.34456 -0.33357 -0.31566 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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 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 -9.89091 -9.88378 -9.88029 -9.88009 -9.87769 -9.87682 -9.87445 -9.87246 -9.87162 -0.76005 -0.70397 -0.68310 -0.64563 -0.60311 -0.55737 -0.53099 -0.51270 -0.43494 -0.42777 -0.39929 -0.39434 -0.37299 -0.36603 -0.35964 -0.34456 -0.33357 -0.31566 -0.31107 -0.31000 -0.29608 -0.28727 -0.26817 -0.25662 -0.24806 -0.18982 0.00412 0.09335 0.10011 0.10974 0.11381 0.12570 0.12960 0.14123 0.14580 0.15239 0.16491 0.16906 0.17335 0.18612 0.18839 0.19710 0.20406 0.20868 0.20962 0.22113 0.22315 0.22730 0.24156 0.25091 0.26682 0.27268 0.27771 0.28933 0.30620 0.31502 0.32077 0.32597 0.35733 0.36767 0.38056 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2.536968 3.100474 1.791051 0.000000 3.008751 4.190772 2.859515 5.293789 5.149469 4.005468 3.894272 2.213492 1.105437 2.262434 4.791451 4.076327 5.714886 6.192427 6.081852 5.404905 4.409723 3.649495 4.794707 4.405718 3.110474 2.551386 1.784243 1.786496 0.000000 2.2808404 1.2252578 0.9623584 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3671 LenP2D= 13170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.56D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.761871113529 -351.844271085162 -0.082399971634 -352.032246899963 -0.187975814801 -352.030123802335 0.002123097628 -352.035582162813 -0.005458360478 -352.035800983226 -0.000218820413 -352.035809689792 -0.000008706567 -352.035925510294 -0.000115820502 -352.035925666868 -0.000000156574 -352.035925669682 -0.000000002814 -352.035925688123 -0.000000018441 -352.035925690079 -0.000000001956 -352.035925690115 -0.000000000035 -352.035925690125 -0.000000000010 -352.035925690 14 3.505430314872e+02 -1.759314406974e+03 5.851237527144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29232321. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62720750e-02 -5.89957331e-02 5.89732301e-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 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 0.006940885 0.001334620 0.001186620 -0.001783587 0.001957869 0.002934074 -0.000737259 -0.010368037 0.000982852 0.002647707 -0.000922003 -0.001173769 0.001354978 0.002527647 0.000431836 0.006038017 0.003994460 -0.002130985 -0.001249408 -0.005612970 -0.003423600 0.001821433 0.003146346 -0.009388335 -0.010620828 0.000413392 0.008281443 -0.006934033 -0.003429371 0.004760269 0.002294853 -0.007196478 0.000904995 -0.001302341 0.003685714 0.006116840 0.001022270 -0.003360182 -0.006069762 0.006713176 0.001151530 0.002383825 0.003204733 0.006314249 -0.004988077 0.002924960 0.007504901 0.006117953 -0.005201701 0.006426890 -0.004190632 -0.006125612 -0.001991004 -0.003579391 0.003110068 0.002836098 -0.004363154 0.003513353 -0.005655432 0.002772480 -0.001329117 0.004453853 -0.004761310 -0.001349619 -0.008280055 -0.001409092 -0.008248566 -0.000678509 0.000769011 0.001967841 0.005202786 0.001726455 0.001327796 -0.003456314 0.006109454 0.010620828 0.004545520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -352.041033130342 -352.041248455974 -0.000215325631 -352.041248068987 0.000000386987 -352.041307939821 -0.000059870834 -352.041307638751 0.000000301070 -352.041308140143 -0.000000501392 -352.041308155087 -0.000000014945 -352.041308155657 -0.000000000570 -352.041308155707 -0.000000000050 -352.041308155708 -0.000000000001 -352.041308156 10 3.499932090745e+02 -1.747496438872e+03 5.795448508960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29230887. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -9.896101 -9.890332 -9.887954 -9.887237 -9.883686 -9.882547 -9.881297 -9.878682 -9.877054 -0.752640 -0.695563 -0.677058 -0.640780 -0.600949 -0.555792 -0.527063 -0.511673 -0.432924 -0.422952 -0.394819 -0.390326 -0.368131 -0.362949 -0.357462 -0.341686 -0.332313 -0.313303 -0.310930 -0.307489 -0.297395 -0.288938 -0.268930 -0.257564 -0.248995 -0.191358 -0.000822 0.089634 0.096378 0.105226 0.106986 0.122949 0.125971 0.137780 0.142516 0.152223 0.158267 0.165629 0.169536 0.176696 0.185134 0.186519 0.197816 0.201741 0.203939 0.215463 0.221943 0.224950 0.237980 0.247681 0.258389 0.268845 0.272320 0.290013 0.305517 0.313129 0.319496 0.326777 0.345698 0.361187 0.377243 0.384789 0.398666 0.414843 0.418831 0.429533 0.442180 0.460412 0.490843 0.498218 0.504595 0.531644 0.547228 0.558250 0.581307 0.621603 0.652916 0.678355 0.720928 0.799577 0.891597 0.907998 0.931101 0.957832 0.974079 0.984763 1.014952 1.025739 1.069106 1.083125 1.087519 1.101311 1.117023 1.131745 1.142568 1.156339 1.177297 1.209513 1.229190 1.291481 1.314686 1.375641 1.428579 1.443139 22.407743 22.570824 22.595726 22.601953 22.647087 22.671782 22.676207 22.707688 22.760132 15.958617 15.956459 15.957664 15.957943 15.958483 15.958008 15.955996 15.957863 15.957090 1.351204 1.361582 1.408710 1.473507 1.401721 1.351138 1.368783 1.333265 1.130844 0.940186 1.003983 1.026957 1.018197 1.100789 0.992626 1.064456 1.168182 1.199280 1.104212 1.188968 1.182637 1.132301 1.178777 1.324512 1.364301 1.207365 1.402046 1.074074 1.004501 0.979133 1.040149 1.016607 1.039086 1.092377 1.133531 1.146819 1.057208 1.048474 1.298288 0.989131 0.934909 1.178036 1.269374 1.212119 1.128641 1.363194 1.000380 1.264665 1.232080 1.350730 1.327304 1.355018 1.278170 1.068257 1.409207 1.247297 1.421275 1.512245 1.455978 1.970494 1.420336 1.700460 1.800434 2.110139 2.378976 2.391067 2.135229 2.016423 2.236881 2.062122 1.606138 2.114459 2.534708 1.804255 1.712983 2.378241 2.310470 1.919143 1.960197 2.107749 3.029427 2.997147 3.069931 3.061625 3.065008 3.081229 2.793075 3.086251 2.726895 2.573092 2.617519 2.639380 2.645406 2.622748 2.651610 2.740275 2.656004 2.750309 2.656235 2.684997 2.697129 2.739540 2.881595 2.841563 57.413290 57.412596 57.406493 57.402373 57.390102 57.389557 57.379005 57.387539 57.394678 3.499932090745D+02 PT725.300S 2017-09-10T13:46:09.000+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 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 -0.189294 -0.439497 0.495018 -0.446143 -0.424891 -0.424457 -0.742614 -0.564900 -0.689302 0.210867 0.200104 0.208615 0.212836 0.209455 0.211563 0.209861 0.218315 0.214851 0.230010 0.218024 0.217415 0.206938 0.216353 0.226873 0.214000 0.00000 -9.88255 -9.88130 -9.87868 -9.87705 -0.75264 -0.69556 -0.67706 -0.64078 -0.60095 -0.55579 -0.52706 -0.51167 -0.43292 -0.42295 -0.39482 -0.39033 -0.36813 -0.36295 -0.35746 -0.34169 -0.33231 -0.31330 -0.31093 -0.30749 -0.29739 -0.28894 -0.26893 -0.25756 -0.24900 -0.19136 -0.00082 0.08963 0.09638 0.10523 0.10699 0.12295 0.12597 0.13778 0.14252 0.15222 0.15827 0.16563 0.16954 0.17670 0.18513 0.18652 0.19782 0.20174 0.20394 0.21546 0.22194 0.22495 0.23798 0.24768 0.25839 0.26885 0.27232 0.29001 0.30552 0.31313 0.31950 0.32678 0.34570 0.36119 0.37724 0.38479 0.39867 0.41484 0.41883 0.42953 0.44218 0.46041 0.49084 0.49822 0.50459 0.53164 0.54723 0.55825 0.58131 0.62160 0.65292 0.67835 0.72093 0.79958 0.89160 0.90800 0.93110 0.95783 0.97408 0.98476 1.01495 1.02574 1.06911 1.08313 1.08752 1.10131 1.11702 1.13175 1.14257 1.15634 1.17730 1.20951 1.22919 1.29148 1.31469 1.37564 1.42858 1.44314 22.40774 22.57082 22.59573 22.60195 22.64709 22.67178 22.67621 22.70769 22.76013 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 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 -9.89610 -9.89033 -9.88795 -9.88724 -9.88369 -9.88255 -9.88130 -9.87868 -9.87705 -0.75264 -0.69556 -0.67706 -0.64078 -0.60095 -0.55579 -0.52706 -0.51167 -0.43292 -0.42295 -0.39482 -0.39033 -0.36813 -0.36295 -0.35746 -0.34169 -0.33231 -0.31330 -0.31093 -0.30749 -0.29739 -0.28894 -0.26893 -0.25756 -0.24900 -0.19136 -0.00082 0.08963 0.09638 0.10523 0.10699 0.12295 0.12597 0.13778 0.14252 0.15222 0.15827 0.16563 0.16954 0.17670 0.18513 0.18652 0.19782 0.20174 0.20394 0.21546 0.22194 0.22495 0.23798 0.24768 0.25839 0.26885 0.27232 0.29001 0.30552 0.31313 0.31950 0.32678 0.34570 0.36119 0.37724 0.38479 0.39867 0.41484 0.41883 0.42953 0.44218 0.46041 0.49084 0.49822 0.50459 0.53164 0.54723 0.55825 0.58131 0.62160 0.65292 0.67835 0.72093 0.79958 0.89160 0.90800 0.93110 0.95783 0.97408 0.98476 1.01495 1.02574 1.06911 1.08313 1.08752 1.10131 1.11702 1.13175 1.14257 1.15634 1.17730 1.20951 1.22919 1.29148 1.31469 1.37564 1.42858 1.44314 22.40774 22.57082 22.59573 22.60195 22.64709 22.67178 22.67621 22.70769 22.76013 0.60049 -0.00502 0.00066 0.00021 0.00012 -0.00172 0.00037 0.00009 -0.00125 -0.06222 -0.00273 -0.06805 0.01543 0.00930 -0.03089 -0.05830 0.01222 -0.03758 0.00776 -0.00451 -0.01625 -0.02045 -0.00486 0.00148 -0.00828 -0.00258 -0.00391 -0.00421 -0.00215 -0.00899 -0.00282 0.00320 -0.00647 0.00020 0.00047 0.00021 -0.02599 -0.03188 -0.02355 0.00559 -0.00906 0.03420 -0.01888 -0.03638 -0.02159 0.00301 0.01043 0.00807 0.01141 -0.00132 0.00261 -0.02397 -0.00158 0.00763 0.01714 -0.00416 -0.00045 -0.01749 -0.00085 -0.01250 -0.01238 -0.00169 0.00610 0.00796 -0.00790 0.00691 -0.00126 -0.01081 -0.00083 -0.01474 0.01995 -0.02425 -0.03662 -0.06818 -0.01854 -0.01016 0.01371 0.02391 -0.01404 0.00259 0.01724 0.03430 0.00271 0.01215 0.00135 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-0.36130 -0.22755 -0.11566 -0.03358 -0.07829 0.06168 0.09129 -0.04702 -0.08540 0.04161 0.01982 0.04598 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 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 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 1.17432 0.81407 0.72058 0.62325 0.87826 0.86187 0.87818 0.06358 0.06403 0.09533 1.17431 0.81422 0.72250 0.64178 0.86309 0.90339 0.88512 0.09046 0.17134 0.15608 1.17446 0.81401 0.75251 0.39233 0.88468 0.89029 0.77581 -0.13379 -0.15913 0.11828 1.17429 0.81427 0.72267 0.62846 0.89112 0.86386 0.89994 0.17290 0.09713 0.16978 1.17428 0.81424 0.72459 0.63509 0.86883 0.88641 0.91273 0.08573 0.13396 0.18556 1.17443 0.81408 0.74366 0.57226 0.88529 0.90756 0.79464 0.11356 0.13270 0.27897 1.17427 0.81431 0.72588 0.69355 0.91831 0.88385 0.89457 0.24566 0.19234 0.19112 1.17428 0.81420 0.72195 0.68678 0.86427 0.92740 0.87555 0.11222 0.23691 0.14005 1.17428 0.81438 0.72658 0.67738 0.89811 0.92052 0.87625 0.19909 0.23876 0.15603 0.51673 0.28155 0.51465 0.29243 0.51414 0.28221 0.51489 0.28069 0.51531 0.27975 0.51275 0.27894 0.51044 0.28225 0.51644 0.27607 0.51240 0.27354 0.51166 0.26345 0.51168 0.27362 0.51439 0.27257 0.51359 0.28688 0.51128 0.27304 0.51060 0.26506 0.51228 0.27770 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 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 -0.173476 -0.422278 0.490551 -0.434422 -0.421418 -0.417144 -0.733860 -0.553612 -0.681364 0.201719 0.192917 0.203645 0.204425 0.204936 0.208308 0.207304 0.207489 0.214062 0.224893 0.214703 0.213042 0.199529 0.215687 0.224344 0.210023 0.00000 1.82677172e-02 -5.43064862e-02 6.73814870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0464 -0.1380 0.1713 0.2248 -56.2031 -56.5254 -58.4622 0.5269 0.5413 -0.7043 0.8604 0.5382 -1.3986 0.5269 0.5413 -0.7043 2.1129 6.2351 1.1036 1.6572 2.1651 -2.1813 2.3684 1.7042 -0.4281 0.4330 -1105.5238 -562.1540 -246.0618 -13.6928 19.2120 -18.4072 -0.0508 8.6905 10.1664 -276.6587 -226.2895 -131.4996 2.8412 6.7932 -3.1672 0 -352.0413082 4.727E-9 3.41E-5 0.6397177,0.4001225,-1.0398402,0.3917436,0.4024578,-0.5236053 C01 [X(C9H16)] 0.0182677 -0.0543065 0.0673815 @ 0.000091303 -0.000052811 0.000052544 -0.000037919 -0.000029575 0.000024181 0.000033001 0.000109466 -0.000008046 0.000053128 -0.000007348 0.000009919 -0.000033569 -0.000013480 0.000017603 -0.000014395 -0.000049681 -0.000029788 -0.000003104 -0.000030249 -0.000032483 -0.000006109 0.000029769 -0.000145681 -0.000071057 0.000013023 0.000075777 -0.000020360 -0.000019887 -0.000012900 0.000020112 0.000012703 0.000014456 -0.000017760 0.000022297 -0.000025214 -0.000024632 0.000004744 0.000008677 0.000005154 -0.000003566 -0.000005149 0.000007416 0.000007087 -0.000013079 0.000013377 0.000006705 -0.000001848 -0.000014874 -0.000006050 -0.000006402 -0.000023194 0.000026729 0.000016690 -0.000012458 -0.000006108 0.000014190 -0.000001369 0.000015204 0.000027488 -0.000013192 -0.000019269 0.000021128 0.000026390 -0.000030699 0.000033225 0.000010893 0.000022553 -0.000013943 0.000032848 0.000010738 0.000000273 0.000000369 -0.000012297 -0.000021617 108.0963 AuxInfo=1/0/N:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000166217 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27011.inp" -scrdir="/scratch/" chk=000166217-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 000166217 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 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 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 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 (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| 0.000196 0.000057 0.025078 0.010228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.853358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 465.9170610448 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553681 0.000000 1.533168 2.548213 0.000000 2.565800 1.545522 2.919162 0.000000 3.040775 2.540111 2.557914 1.546458 0.000000 2.531188 2.854967 1.363772 2.545886 1.518896 0.000000 1.556303 2.571860 2.553068 3.250277 3.979109 3.524269 0.000000 2.613895 3.935416 1.525364 4.440121 3.952888 2.514248 3.265439 0.000000 3.276481 4.484227 2.573109 5.314882 4.868445 3.537160 4.185237 1.552859 0.000000 1.110933 2.166813 2.151796 3.491534 3.928478 3.304313 2.157042 2.742754 2.864510 0.000000 2.189052 1.107882 3.495995 2.193344 3.506576 3.921973 2.697047 4.778494 5.263822 2.576394 0.000000 2.185120 1.108919 2.895791 2.172890 2.762117 3.085822 3.503154 4.179187 4.398899 2.394259 1.782795 0.000000 2.802811 2.181708 3.200950 1.107454 2.181200 2.947258 2.925110 4.624304 5.716479 3.848745 2.543888 3.090079 0.000000 3.526372 2.192470 3.971553 1.106802 2.190261 3.484321 4.187379 5.496848 6.268451 4.331965 2.506177 2.532210 1.776821 0.000000 3.939490 3.490889 3.341868 2.191728 1.108895 2.161395 4.613507 4.611695 5.692696 4.911133 4.348238 3.823296 2.427023 2.620489 0.000000 3.666952 2.950125 3.195129 2.189980 1.111981 2.155126 4.836161 4.500858 5.133971 4.355397 3.906727 2.745143 3.081124 2.428888 1.768727 0.000000 3.525493 3.945347 2.123852 3.537567 2.237327 1.101094 4.435432 2.695728 3.690549 4.193475 5.020638 4.073328 3.879986 4.391442 2.506044 2.644309 0.000000 2.216882 3.541370 2.792240 4.215656 4.696768 3.926605 1.105246 2.955085 3.881754 2.528302 3.742801 4.359361 3.870624 5.213788 5.282423 5.568100 4.657372 0.000000 2.208586 2.836404 2.857720 2.960909 3.704286 3.465044 1.105000 3.734182 4.907769 3.091118 2.992500 3.893240 2.297765 3.875249 4.099808 4.699252 4.333978 1.783018 0.000000 2.202507 2.824861 3.511177 3.703739 4.722209 4.471385 1.106374 4.219951 4.913710 2.479215 2.499936 3.728230 3.385490 4.450690 5.394485 5.497726 5.446133 1.786173 1.791428 0.000000 3.531171 4.706037 2.161268 4.920051 4.124226 2.608087 4.124572 1.107021 2.178070 3.800622 5.634622 4.925672 5.071802 5.962069 4.580695 4.647055 2.325573 3.790278 4.377251 5.154335 0.000000 2.824074 4.321077 2.173026 4.879798 4.634501 3.290068 2.926344 1.109438 2.176045 2.930210 4.987327 4.762518 4.844769 5.971558 5.219720 5.333603 3.550885 2.274819 3.428416 3.843674 1.775101 0.000000 4.261624 5.553372 3.526177 6.360833 5.862009 4.452817 4.959397 2.203223 1.105877 3.817577 6.295323 5.499008 6.689922 7.340651 6.611212 6.148078 4.434598 4.449369 5.679197 5.677459 2.513179 2.506892 0.000000 3.677914 4.584539 2.840271 5.324112 4.684278 3.453168 4.856843 2.200228 1.105033 3.315809 5.462404 4.265376 5.901055 6.177486 5.530052 4.718403 3.481544 4.741900 5.507746 5.586523 2.536968 3.100474 1.791050 0.000000 3.008752 4.190772 2.859516 5.293789 5.149469 4.005469 3.894272 2.213493 1.105437 2.262434 4.791452 4.076327 5.714886 6.192428 6.081852 5.404904 4.409723 3.649495 4.794707 4.405718 3.110474 2.551385 1.784243 1.786496 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:9,7,8,4,5,2,6,1,3/CRV:7.3,9.3/rA:25CCC3CCC3CCCHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s4;s3s5;s1;s3;s8;s1;s2;s2;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2808402 1.2252578 0.9623584 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= 3741 NPrTT= 18382 LenC2= 3671 LenP2D= 13170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.56D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.789468544552 -351.864670884077 -0.075202339525 -352.038545930561 -0.173875046484 -352.036352665593 0.002193264968 -352.041092545964 -0.004739880371 -352.041308397777 -0.000215851813 -352.041317847913 -0.000009450136 -352.041288356471 0.000029491442 -352.041288520380 -0.000000163909 -352.041288524841 -0.000000004462 -352.041288546494 -0.000000021652 -352.041288549275 -0.000000002782 -352.041288549348 -0.000000000073 -352.041288549350 -0.000000000001 -352.041288549 14 3.499932523275e+02 -1.747496462388e+03 5.795448604662e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29231095. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29236094. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.07D+02 5.48D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 1.53D+01 1.33D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 2.38D-02 1.69D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 2.23D-06 1.94D-04. 28 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 1.08D-10 9.19D-07. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 3.36D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.338 7.135 98.053 -0.523 2.401 76.982 158.908 23.420 169.107 0.689 7.268 126.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753S 2017-09-10T13:49:27.000+02:00 -9.89611 -9.89033 -9.88795 -9.88723 -9.88368 -9.88254 -9.88130 -9.87868 -9.87706 -0.75264 -0.69556 -0.67706 -0.64078 -0.60095 -0.55579 -0.52706 -0.51167 -0.43292 -0.42294 -0.39482 -0.39033 -0.36813 -0.36295 -0.35746 -0.34168 -0.33231 -0.31330 -0.31093 -0.30749 -0.29739 -0.28894 -0.26893 -0.25756 -0.24899 -0.19136 -0.00083 0.08963 0.09638 0.10523 0.10699 0.12295 0.12597 0.13778 0.14252 0.15222 0.15827 0.16563 0.16954 0.17670 0.18513 0.18652 0.19782 0.20174 0.20394 0.21547 0.22195 0.22494 0.23798 0.24768 0.25839 0.26885 0.27232 0.29002 0.30552 0.31313 0.31949 0.32678 0.34569 0.36119 0.37724 0.38479 0.39865 0.41484 0.41883 0.42953 0.44218 0.46041 0.49085 0.49822 0.50458 0.53164 0.54723 0.55825 0.58134 0.62160 0.65291 0.67836 0.72093 0.79958 0.89160 0.90798 0.93110 0.95784 0.97409 0.98476 1.01496 1.02574 1.06911 1.08312 1.08752 1.10131 1.11702 1.13174 1.14257 1.15634 1.17730 1.20952 1.22919 1.29148 1.31468 1.37564 1.42859 1.44314 22.40774 22.57082 22.59572 22.60195 22.64708 22.67178 22.67621 22.70768 22.76013 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 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 -0.173410 -0.422413 0.490481 -0.434227 -0.421484 -0.417092 -0.733889 -0.553613 -0.681289 0.201712 0.192937 0.203652 0.204389 0.204913 0.208308 0.207292 0.207483 0.214065 0.224905 0.214725 0.213026 0.199526 0.215674 0.224322 0.210006 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 0.028302 -0.025824 0.490481 -0.024925 -0.005884 -0.209609 -0.080193 -0.141060 -0.031288 0.00000 -1.33554686e-02 5.88928037e-02 6.45772967e-02 1.06337817e+02 7.13543157e+00 9.80531557e+01 -5.22535684e-01 2.40140056e+00 7.69820952e+01 -20.4636 -16.7233 0.0004 0.0005 0.0005 20.3355 49.1615 92.7139 161.3793 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.8275 92.6972 161.3780 193.7345 204.2967 241.9315 267.6112 296.5359 370.9574 382.6081 433.8715 524.3085 595.2702 631.2563 736.5343 780.3758 812.8083 824.4443 859.0759 877.8695 919.9838 962.2148 978.4007 989.1290 1025.0582 1052.4662 1070.5079 1094.5157 1106.4685 1123.8865 1163.1716 1180.6391 1182.6815 1248.7694 1253.1099 1297.9698 1302.7431 1321.2693 1329.9653 1334.6140 1346.9046 1366.5370 1384.6380 1387.6595 1456.4078 1461.6694 1466.9341 1473.4065 1475.3269 1476.3653 1483.3941 1487.7317 1679.6042 2943.6332 2955.3894 2969.1756 2974.0080 2976.9593 2978.8550 2983.0644 3001.7655 3025.4337 3029.0295 3043.9595 3068.6769 3072.4499 3075.5359 3079.8602 3081.9594 2.3078 2.3637 1.9323 1.1412 1.3087 2.1188 2.0782 2.1275 2.4028 1.9282 3.2832 3.3259 2.5005 2.8316 2.1721 1.2613 1.2921 2.2176 2.1860 1.4572 2.1281 1.8853 1.6113 1.7219 1.8933 2.0095 1.6355 1.8023 1.5626 1.3451 1.9847 1.6485 1.6083 1.2142 1.1810 1.3507 1.3299 1.4129 1.7148 1.5019 1.4986 1.4792 1.3163 1.2066 1.0868 1.0699 1.0715 1.0891 1.0436 1.0546 1.0647 1.0705 7.0981 1.0648 1.0769 1.0591 1.0429 1.0537 1.0414 1.0673 1.0883 1.0989 1.0994 1.1033 1.0993 1.0992 1.0992 1.0923 1.0988 0.0031 0.0120 0.0296 0.0252 0.0322 0.0731 0.0877 0.1102 0.1948 0.1663 0.3641 0.5387 0.5220 0.6648 0.6943 0.4525 0.5029 0.8881 0.9505 0.6617 1.0612 1.0284 0.9088 0.9926 1.1721 1.3114 1.1043 1.2721 1.1271 1.0010 1.5821 1.3539 1.3254 1.1156 1.0926 1.3408 1.3298 1.4533 1.7870 1.5761 1.6018 1.6275 1.4869 1.3689 1.3582 1.3468 1.3585 1.3930 1.3384 1.3543 1.3803 1.3960 11.7979 5.4359 5.5417 5.5010 5.4345 5.5018 5.4448 5.5956 5.7778 5.9266 5.9433 6.0233 6.0992 6.1134 6.1260 6.1044 6.1495 0.0437 0.0233 1.5842 0.0978 0.0370 0.1457 0.3531 1.1213 1.6326 0.6867 0.9313 1.3240 0.6956 6.7291 3.4322 2.7228 11.4781 1.5575 4.7216 9.7973 6.1198 8.3068 2.5340 8.5868 4.5392 4.1475 4.1325 0.4375 2.8179 3.2558 2.6226 3.1832 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