Gaussian 09 GINC-KIMIK2110 CBGUSER 000145112 EM64L-G09RevD.01 21-Jul-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:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14245.inp" -scrdir="/scratch/" chk=000145112.chk nprocshared=8 mem=21GB #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 000145112 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 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 2 4 5 10 3 11 12 6 13 14 15 16 17 18 19 20 7 21 8 22 9 23 24 25 26 27 1.5403 1.531 1.5293 1.0968 1.532 1.098 1.0976 1.5018 1.0948 1.0971 1.096 1.0931 1.0954 1.0951 1.095 1.0952 1.3413 1.0874 1.4999 1.0869 1.5209 1.0958 1.0966 1.0947 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 3 3 11 2 2 2 6 6 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 7 6 6 8 7 7 7 9 9 23 8 8 8 25 25 26 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 10 5 10 10 3 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 8 22 22 9 23 24 23 24 24 25 26 27 26 27 27 109.8222 112.4459 109.5302 109.706 108.2737 106.9419 113.3986 109.1325 109.5735 109.627 108.5439 106.3218 111.1128 111.5709 108.3328 112.0348 107.7328 105.7705 110.4892 112.2051 111.4244 106.4096 107.6132 108.4657 110.9791 110.576 111.2054 107.8297 108.1158 108.0051 123.7672 116.9553 119.2746 123.7719 119.5501 116.6624 111.3645 109.0597 110.349 110.037 109.3346 106.5809 110.1601 111.3272 111.1746 107.9428 107.977 108.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 13 13 14 14 3 3 21 21 6 6 6 22 22 22 7 7 7 23 23 23 24 24 24 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 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 7 21 7 21 7 21 8 22 8 22 9 23 24 9 23 24 25 26 27 25 26 27 25 26 27 57.1904 179.7045 -64.2517 179.651 -57.8349 58.2089 -61.5938 60.9203 176.9641 173.0843 -68.3434 53.5051 49.0139 167.5862 -70.5654 -67.3607 51.2116 173.06 178.1415 58.5234 -61.4628 -59.3324 -178.9504 61.0634 57.8792 -61.7388 178.275 62.8478 -62.9625 -178.9948 -59.3919 174.7977 58.7654 -175.1348 59.0549 -56.9774 -121.0705 59.5481 4.4814 -174.9 120.4099 -58.9715 179.5127 0.9999 -1.1195 -179.6322 -90.0037 148.3686 31.6149 88.5486 -33.0791 -149.8328 -179.0104 61.2776 -59.3539 -57.9524 -177.6644 61.7041 58.7832 -60.9288 178.4397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19944 LenC2= 3949 LenP2D= 13724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.59D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00190 0.00333 0.00366 0.00405 0.00479 0.00709 0.01623 0.01693 0.02893 0.03472 0.03600 0.03979 0.04285 0.04755 0.04915 0.04988 0.05351 0.05464 0.05506 0.05543 0.05558 0.05578 0.05593 0.05646 0.08693 0.09186 0.09640 0.12455 0.12939 0.12986 0.15459 0.15795 0.15983 0.16000 0.16000 0.16000 0.16004 0.16017 0.16050 0.16113 0.16191 0.17079 0.17714 0.21845 0.21956 0.22007 0.22471 0.23869 0.28903 0.29343 0.29444 0.30031 0.30925 0.32370 0.33399 0.33757 0.33939 0.33983 0.34061 0.34108 0.34127 0.34170 0.34193 0.34203 0.34214 0.34230 0.34262 0.34317 0.34429 0.34467 0.34971 0.35162 0.37254 0.57822 RFO step: Lambda=-6.22195489D-08. 1 2 3 0.00224002 0.00000266 0.00000000 0.00000219 0.00000007 0.00000007 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 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 2.93324 2.92411 2.92409 2.09772 2.93804 2.09835 2.09846 2.86451 2.09172 2.09922 2.09034 2.08805 2.09352 2.09051 2.09117 2.09348 2.56836 2.08496 2.86424 2.08446 2.93107 2.09792 2.09228 2.08967 2.08804 2.09044 1.95548 1.92374 1.87939 1.92858 1.88391 1.89051 2.01107 1.89637 1.89826 1.89405 1.90128 1.85677 1.97727 1.92616 1.88090 1.91586 1.90394 1.85526 1.93435 1.95247 1.93089 1.87764 1.88087 1.88499 1.94180 1.94303 1.93248 1.88397 1.87949 1.88047 2.19249 2.02059 2.07010 2.18803 2.07260 2.02251 1.96404 1.91148 1.91417 1.89473 1.91588 1.86055 1.93954 1.93333 1.93626 1.88987 1.88228 1.88043 1.10966 -3.04455 -1.03024 -3.01825 -0.88927 1.12504 -0.95933 1.16965 -3.09922 3.11757 -1.07014 1.03229 0.96503 3.06050 -1.12026 -1.09930 0.99617 3.09860 3.11207 1.00986 -1.08165 -1.00027 -3.10249 1.08919 1.06002 -1.04220 -3.13371 1.09854 -1.05768 -3.07658 -1.03169 3.09528 1.07637 -3.04636 1.08061 -0.93830 -2.19037 0.95530 -0.02852 3.11715 1.99783 -1.13968 -3.13818 0.01405 -0.00077 -3.13173 -2.09955 2.07453 0.03844 1.03167 -1.07743 -3.11352 -3.10609 1.07549 -1.01209 -0.98740 -3.08902 1.10660 1.04007 -1.06154 3.13407 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00011 0.00002 0.00000 0.00006 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00010 0.00000 -0.00024 0.00005 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00007 -0.00003 0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00009 -0.00003 -0.00008 0.00000 0.00000 -0.00002 0.00003 -0.00004 -0.00001 0.00005 -0.00005 -0.00002 0.00004 0.00000 0.00005 -0.00002 -0.00004 -0.00004 0.00007 -0.00002 0.00003 -0.00001 0.00013 -0.00019 -0.00005 0.00010 0.00012 -0.00013 0.00004 0.00010 0.00005 -0.00011 -0.00006 -0.00004 -0.00058 -0.00056 -0.00059 -0.00056 -0.00054 -0.00057 -0.00061 -0.00059 -0.00062 -0.00102 -0.00108 -0.00102 -0.00103 -0.00110 -0.00104 -0.00097 -0.00103 -0.00097 -0.00074 -0.00069 -0.00068 -0.00074 -0.00069 -0.00068 -0.00076 -0.00071 -0.00070 -0.00042 -0.00039 -0.00048 -0.00044 -0.00041 -0.00049 -0.00046 -0.00043 -0.00051 0.00053 0.00050 0.00054 0.00052 0.00049 0.00046 0.00020 -0.00004 0.00023 -0.00001 -0.00035 -0.00044 -0.00014 -0.00012 -0.00021 0.00009 -0.00047 -0.00044 -0.00048 -0.00056 -0.00052 -0.00057 -0.00059 -0.00055 -0.00060 0.00000 -0.00002 -0.00002 0.00005 0.00009 -0.00003 0.00006 -0.00007 0.00006 -0.00011 -0.00006 -0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00019 0.00006 0.00009 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00006 -0.00023 -0.00006 0.00012 -0.00011 0.00021 0.00021 -0.00023 0.00013 0.00009 -0.00024 0.00003 0.00008 -0.00014 -0.00017 0.00000 0.00011 0.00013 -0.00013 -0.00012 0.00004 0.00024 0.00002 -0.00003 0.00007 0.00000 -0.00009 0.00006 -0.00006 0.00002 -0.00001 0.00009 -0.00008 -0.00002 -0.00002 0.00004 -0.00007 0.00005 -0.00012 -0.00005 -0.00001 0.00021 -0.00007 -0.00007 0.00006 0.00012 0.00003 -0.00006 -0.00063 -0.00054 -0.00055 -0.00059 -0.00050 -0.00052 -0.00049 -0.00041 -0.00042 -0.00129 -0.00116 -0.00126 -0.00113 -0.00100 -0.00110 -0.00140 -0.00126 -0.00136 -0.00121 -0.00133 -0.00130 -0.00121 -0.00133 -0.00130 -0.00114 -0.00126 -0.00123 -0.00066 -0.00060 -0.00059 -0.00057 -0.00052 -0.00050 -0.00053 -0.00048 -0.00046 0.00079 0.00035 0.00066 0.00022 0.00087 0.00044 -0.00084 -0.00035 -0.00040 0.00010 -0.00143 -0.00136 -0.00158 -0.00191 -0.00184 -0.00206 -0.00044 -0.00049 -0.00041 -0.00046 -0.00051 -0.00043 -0.00023 -0.00029 -0.00021 -0.00001 -0.00006 -0.00001 0.00005 -0.00002 -0.00001 0.00006 -0.00001 0.00006 -0.00008 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00009 0.00006 -0.00015 0.00004 0.00002 0.00000 0.00003 0.00002 0.00005 -0.00022 -0.00002 0.00014 -0.00010 0.00015 0.00018 -0.00022 0.00009 0.00012 -0.00020 0.00002 0.00005 -0.00009 -0.00008 -0.00004 0.00003 0.00013 -0.00014 -0.00014 0.00007 0.00020 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00005 -0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00004 0.00002 0.00002 0.00006 -0.00014 -0.00017 0.00005 0.00011 0.00009 -0.00003 0.00003 0.00011 0.00001 -0.00003 -0.00010 -0.00121 -0.00110 -0.00115 -0.00115 -0.00104 -0.00109 -0.00111 -0.00099 -0.00104 -0.00231 -0.00224 -0.00228 -0.00217 -0.00210 -0.00213 -0.00237 -0.00230 -0.00233 -0.00195 -0.00202 -0.00199 -0.00195 -0.00201 -0.00198 -0.00189 -0.00196 -0.00193 -0.00108 -0.00100 -0.00106 -0.00101 -0.00093 -0.00099 -0.00099 -0.00091 -0.00097 0.00132 0.00085 0.00121 0.00074 0.00136 0.00089 -0.00065 -0.00039 -0.00017 0.00009 -0.00178 -0.00180 -0.00172 -0.00203 -0.00205 -0.00197 -0.00092 -0.00093 -0.00090 -0.00101 -0.00103 -0.00100 -0.00082 -0.00083 -0.00080 2.93324 2.92405 2.92408 2.09777 2.93802 2.09834 2.09852 2.86451 2.09178 2.09914 2.09030 2.08804 2.09355 2.09051 2.09117 2.09351 2.56831 2.08498 2.86415 2.08451 2.93092 2.09796 2.09231 2.08967 2.08807 2.09046 1.95553 1.92352 1.87937 1.92872 1.88381 1.89066 2.01125 1.89615 1.89835 1.89416 1.90108 1.85679 1.97731 1.92607 1.88082 1.91583 1.90397 1.85539 1.93421 1.95233 1.93096 1.87784 1.88088 1.88500 1.94182 1.94301 1.93244 1.88402 1.87948 1.88047 2.19244 2.02064 2.07010 2.18799 2.07261 2.02253 1.96411 1.91134 1.91400 1.89478 1.91600 1.86064 1.93951 1.93336 1.93637 1.88988 1.88226 1.88033 1.10845 -3.04565 -1.03138 -3.01940 -0.89031 1.12395 -0.96043 1.16866 -3.10027 3.11527 -1.07238 1.03002 0.96286 3.05840 -1.12239 -1.10167 0.99387 3.09627 3.11012 1.00784 -1.08363 -1.00222 -3.10450 1.08722 1.05812 -1.04416 -3.13563 1.09746 -1.05867 -3.07764 -1.03270 3.09435 1.07538 -3.04735 1.07970 -0.93927 -2.18906 0.95615 -0.02731 3.11789 1.99919 -1.13879 -3.13883 0.01366 -0.00094 -3.13164 -2.10134 2.07273 0.03672 1.02964 -1.07948 -3.11549 -3.10700 1.07456 -1.01298 -0.98842 -3.09004 1.10560 1.03925 -1.06238 3.13327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.009264 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.116099e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 2 4 5 10 3 11 12 6 13 14 15 16 17 18 19 20 7 21 8 22 9 23 24 25 26 27 1.5522 1.5474 1.5474 1.1101 1.5547 1.1104 1.1105 1.5158 1.1069 1.1109 1.1062 1.1049 1.1078 1.1063 1.1066 1.1078 1.3591 1.1033 1.5157 1.103 1.5511 1.1102 1.1072 1.1058 1.1049 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 11 2 2 2 6 6 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 7 6 6 8 7 7 7 9 9 23 8 8 8 25 25 26 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 5 10 5 10 10 3 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 7 21 21 8 22 22 9 23 24 23 24 24 25 26 27 26 27 27 112.0409 110.2219 107.6809 110.4996 107.9398 108.3183 115.2259 108.6539 108.7624 108.5209 108.9352 106.385 113.2891 110.3607 107.7676 109.7708 109.0879 106.2987 110.8301 111.8682 110.6317 107.5808 107.7658 108.0019 111.2568 111.3275 110.723 107.9434 107.6871 107.7431 125.6202 115.7713 118.6081 125.3651 118.751 115.8813 112.5315 109.5199 109.6741 108.5599 109.7721 106.6017 111.1273 110.7717 110.9397 108.2817 107.8469 107.7407 -DE/DX = 0.0|-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 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 13 13 14 14 3 3 21 21 6 6 6 22 22 22 7 7 7 23 23 23 24 24 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 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 7 21 7 21 7 21 8 22 8 22 9 23 24 9 23 24 25 26 27 25 26 27 25 26 63.5787 -174.4397 -59.0283 -172.9331 -50.9515 64.4599 -54.9655 67.0161 -177.5725 178.6239 -61.3144 59.146 55.2919 175.3536 -64.1859 -62.9853 57.0764 177.5369 178.3087 57.8607 -61.9738 -57.3113 -177.7593 62.4062 60.7344 -59.7136 -179.5481 62.9417 -60.6005 -176.2752 -59.1114 177.3464 61.6717 -174.5437 61.9142 -53.7606 -125.4991 54.7345 -1.6339 178.5997 114.4674 -65.2991 -179.8046 0.8049 -0.0442 -179.4347 -120.2956 118.8616 2.2024 59.1106 -61.7322 -178.3915 -177.9656 61.6208 -57.9883 -56.574 -176.9876 63.4033 59.5917 -60.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.540349 0.000000 2.567891 1.532019 0.000000 1.530953 2.513132 2.995732 0.000000 1.529346 2.551560 3.926462 2.502339 0.000000 3.059587 2.501983 1.501782 3.633459 4.460093 0.000000 3.717488 3.572933 2.508708 3.892132 5.183488 1.341291 0.000000 4.823653 4.835977 3.909582 5.104365 6.164188 2.507066 1.499888 0.000000 4.755495 5.191889 4.660526 5.085510 5.877680 3.329716 2.494967 1.520898 0.000000 1.096817 2.169166 2.826657 2.144728 2.125913 2.734838 3.210513 4.059499 3.784966 0.000000 2.164911 1.097968 2.163941 3.462887 2.771960 2.742095 3.975560 5.035002 5.343300 2.498205 0.000000 2.170299 1.097596 2.149735 2.782276 2.781585 3.437598 4.479533 5.828168 6.242782 3.073683 1.757159 0.000000 2.865296 2.186105 1.094828 2.693739 4.274559 2.165109 2.661231 4.160151 4.939722 3.242935 3.083622 2.498944 0.000000 3.495881 2.146632 1.097097 3.980316 4.695348 2.112491 3.190406 4.493498 5.436718 3.814032 2.466003 2.437631 1.747905 0.000000 2.172458 3.470743 4.037132 1.095967 2.663489 4.478682 4.558574 5.585560 5.293457 2.533045 4.305641 3.745401 3.736888 5.052231 0.000000 2.191742 2.850415 2.741901 1.093145 3.463220 3.179055 3.137082 4.373200 4.510774 2.454238 3.835041 3.268651 2.206135 3.759621 1.753001 0.000000 2.183771 2.720516 3.252875 1.095402 2.849984 4.245005 4.627367 5.960733 6.095150 3.067346 3.739027 2.540953 2.795320 4.048821 1.768497 1.775786 0.000000 2.176549 3.504276 4.737129 2.749835 1.095095 5.096781 5.606662 6.450270 5.928466 2.455146 3.770052 3.794740 4.974462 5.609583 2.453918 3.700265 3.233704 0.000000 2.171404 2.795554 4.229471 3.462611 1.094991 4.615162 5.482520 6.334358 6.022350 2.474476 2.565951 3.116549 4.809628 4.866203 3.689238 4.318701 3.840729 1.769902 0.000000 2.179494 2.828219 4.251930 2.767290 1.095241 5.083567 5.872714 6.993007 6.834682 3.053807 3.149886 2.612724 4.479337 4.890257 2.982355 3.817276 2.677419 1.773319 1.771993 0.000000 3.478627 2.839485 2.217702 4.385797 4.665515 1.087376 2.099485 2.723252 3.424091 3.024678 2.637575 3.820581 3.116884 2.531940 5.178981 4.099010 5.023085 5.336516 4.562579 5.363153 0.000000 3.855854 3.843591 2.728989 3.591971 5.364281 2.102007 1.086912 2.212268 3.056158 3.523292 4.491979 4.594409 2.423361 3.473239 4.217693 2.633125 4.242765 5.718287 5.858538 5.946493 3.064459 0.000000 5.672170 5.681335 4.598425 5.725195 7.067208 3.325642 2.126970 1.095842 2.157797 4.971276 5.983792 6.606374 4.647455 5.122707 6.172882 4.855643 6.531499 7.315698 7.324698 7.851447 3.677939 2.414854 0.000000 5.302153 5.093002 4.171841 5.817352 6.576442 2.692196 2.143819 1.096558 2.149397 4.539184 5.079596 6.097545 4.629800 4.547575 6.379664 5.180426 6.634320 6.960187 6.580041 7.412313 2.507155 3.056008 1.757595 0.000000 5.801364 6.230124 5.683985 6.157672 6.848112 4.288006 3.442882 2.158486 1.094683 4.793929 6.297772 7.295384 5.987384 6.392784 6.304682 5.582384 7.178873 6.842820 6.919533 7.839560 4.240232 4.000349 2.482455 2.477422 0.000000 4.197417 4.691581 4.448667 4.809432 5.150263 3.178726 2.775245 2.173651 1.095372 3.146249 4.688565 5.774326 4.909664 5.240977 5.008958 4.456633 5.840895 5.208634 5.158323 6.164198 3.055273 3.496294 3.076698 2.508944 1.771149 0.000000 4.647708 5.321900 4.849528 4.683578 5.755918 3.730933 2.757926 2.171767 1.095397 3.733685 5.656572 6.306411 4.921281 5.749038 4.724993 4.058928 5.711605 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1.26280 1.31351 1.34344 1.35637 1.38001 1.42696 22.42569 22.51499 22.57376 22.62596 22.65200 22.66629 22.68611 22.69947 22.75271 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 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 -9.88536 -9.88449 -9.88372 -9.88243 -9.88203 -9.87898 -9.87425 -9.86833 -9.86638 -0.74050 -0.71792 -0.68064 -0.63087 -0.60606 -0.56947 -0.53394 -0.49108 -0.48219 -0.41684 -0.40348 -0.39626 -0.38439 -0.36764 -0.36066 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0.26607 0.10553 -0.17317 0.30572 0.17552 -0.80960 -0.06679 0.07296 -0.05468 0.03122 -0.10235 -0.04457 0.02525 0.09582 0.01097 -0.01548 0.04984 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 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 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 1.17431 0.81418 0.72732 0.51926 0.89461 0.87076 0.85927 0.06269 0.06473 0.02308 1.17430 0.81419 0.72723 0.61102 0.88514 0.87153 0.90736 0.13912 0.09480 0.18341 1.17423 0.81418 0.72512 0.65186 0.86767 0.90543 0.91908 0.08014 0.17056 0.18497 1.17423 0.81430 0.72643 0.68460 0.92242 0.92030 0.87809 0.24620 0.23565 0.13816 1.17424 0.81428 0.72686 0.68579 0.89170 0.91250 0.91478 0.16611 0.21399 0.21871 1.17444 0.81407 0.75684 0.45837 0.87999 0.79366 0.92215 0.05962 0.19167 0.12237 1.17444 0.81408 0.75640 0.46475 0.87620 0.79721 0.92314 0.05329 0.20809 0.12225 1.17423 0.81425 0.72758 0.62594 0.89425 0.87454 0.92418 0.15234 0.08406 0.18641 1.17424 0.81437 0.72996 0.65869 0.92544 0.86870 0.92296 0.22249 0.12144 0.23713 0.52144 0.25408 0.51948 0.28207 0.51866 0.27954 0.51941 0.25860 0.51667 0.28035 0.51587 0.27287 0.51862 0.25003 0.51507 0.27537 0.51563 0.27105 0.51626 0.27129 0.51490 0.27891 0.52186 0.24366 0.52269 0.24995 0.51843 0.27686 0.51796 0.26819 0.51616 0.27005 0.51487 0.26324 0.51504 0.26773 -0.0944 -0.0386 0.1105 0.1504 -58.9480 -60.1131 -57.6415 1.7586 -0.1922 0.3827 -0.0472 -1.2122 1.2594 1.7586 -0.1922 0.3827 -14.6508 8.9575 3.2769 2.6020 3.0945 -1.7273 -6.1225 5.3011 0.2640 -0.8653 -1755.6157 -533.5391 -271.9301 14.1126 -6.8608 -7.2036 7.6611 10.2599 0.3589 -393.2623 -338.9366 -134.7651 1.1188 -2.9771 -2.3042 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:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552205 0.000000 2.623661 1.554745 0.000000 1.547372 2.570286 3.170947 0.000000 1.547361 2.542456 3.962382 2.542771 0.000000 3.171615 2.564870 1.515835 3.874325 4.520369 0.000000 3.930780 3.692023 2.558263 4.268288 5.371175 1.359116 0.000000 5.061944 4.976939 3.977640 5.494672 6.369833 2.555210 1.515690 0.000000 5.345995 5.691200 4.938443 5.586074 6.554052 3.643307 2.550450 1.551056 0.000000 1.110067 2.165231 2.810939 2.164432 2.169399 2.780131 3.349878 4.248315 4.399519 0.000000 2.178280 1.110401 2.178760 3.515414 2.693488 2.797487 4.077809 5.164328 5.964889 2.528698 0.000000 2.179740 1.110457 2.184222 2.794807 2.805645 3.503673 4.598707 5.968978 6.703106 3.081084 1.778136 0.000000 2.895726 2.199991 1.106890 2.857899 4.340212 2.158255 2.682731 4.198003 5.007198 3.175237 3.102305 2.538656 0.000000 3.547503 2.169172 1.110858 4.127858 4.710572 2.152458 3.227362 4.558514 5.724580 3.825816 2.493418 2.447337 1.774646 0.000000 2.198922 3.532650 4.181510 1.106158 2.761606 4.665513 4.886026 5.931796 5.735794 2.530370 4.354649 3.801894 3.872488 5.185798 0.000000 2.211098 2.857283 2.870155 1.104949 3.516965 3.454278 3.580908 4.851721 4.969563 2.506706 3.882089 3.187843 2.267246 3.853154 1.784057 0.000000 2.197667 2.822494 3.534900 1.107844 2.831151 4.559468 5.075146 6.408314 6.611989 3.094345 3.803469 2.590612 3.131706 4.293935 1.788503 1.790208 0.000000 2.204385 3.515887 4.807157 2.784113 1.106250 5.204343 5.861560 6.733467 6.663607 2.527623 3.723065 3.820774 5.066268 5.659398 2.542731 3.789897 3.179293 0.000000 2.205545 2.787224 4.217676 3.515365 1.106602 4.602085 5.577776 6.440447 6.717598 2.522211 2.472754 3.170152 4.832827 4.842559 3.781641 4.381538 3.851149 1.789593 0.000000 2.198804 2.811919 4.304717 2.817746 1.107822 5.157736 6.082219 7.214897 7.487291 3.099030 3.041935 2.619802 4.589691 4.900269 3.128183 3.851326 2.654841 1.787662 1.788584 0.000000 3.523075 2.863817 2.229202 4.552866 4.615228 1.103313 2.121437 2.777559 3.913929 3.026427 2.650169 3.858656 3.123802 2.604121 5.287234 4.328613 5.248473 5.328520 4.430027 5.321289 0.000000 4.115235 3.984352 2.785216 4.041396 5.639526 2.122762 1.103047 2.230158 2.879858 3.690646 4.615152 4.733904 2.445573 3.488945 4.636463 3.140151 4.779166 6.070405 6.040626 6.253644 3.097310 0.000000 6.006749 5.777394 4.583169 6.334445 7.373754 3.254110 2.157375 1.110169 2.175873 5.271025 5.992782 6.697696 4.699671 4.992115 6.818982 5.579459 7.183234 7.777231 7.463081 8.164788 3.523622 2.589244 0.000000 5.211538 5.033976 4.191690 5.926427 6.363493 2.676209 2.157117 1.107189 2.189408 4.350037 4.978400 6.077072 4.671480 4.669722 6.383640 5.447034 6.839644 6.772717 6.242249 7.249834 2.433340 3.123598 1.777844 0.000000 6.355737 6.694043 5.943445 6.656022 7.485197 4.567334 3.509035 2.205678 1.105806 5.360756 6.872513 7.731673 6.067187 6.666028 6.752026 6.065774 7.696671 7.550305 7.565288 8.459472 4.676716 3.889868 2.505868 2.542315 0.000000 4.717156 5.291564 4.835726 5.047585 5.772007 3.631603 2.832234 2.200517 1.104943 3.687540 5.523160 6.330368 4.984291 5.734870 5.072628 4.613490 6.127529 5.774875 5.916560 6.764522 3.810896 3.241271 3.101522 2.544400 1.791722 0.000000 5.550537 5.970129 5.144567 5.480889 6.841010 4.051144 2.807253 2.203608 1.106214 4.711987 6.425604 6.891866 4.970202 5.967964 5.573207 4.725513 6.466484 6.898893 7.169377 7.704582 4.568935 2.692598 2.547613 3.113299 1.787824 1.785918 0.000000 2.3207808 0.6790063 0.6073920 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4095 NPrTT= 19944 LenC2= 3924 LenP2D= 13495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.915686048638 -353.014142041353 -0.098455992716 -353.219359005688 -0.205216964335 -353.219763097314 -0.000404091626 -353.220818980713 -0.001055883400 -353.220846620643 -0.000027639930 -353.220861893200 -0.000015272557 -353.220957095714 -0.000095202514 -353.220957197794 -0.000000102081 -353.220957223283 -0.000000025489 -353.220957233782 -0.000000010498 -353.220957233958 -0.000000000177 -353.220957234029 -0.000000000070 -353.220957234030 -0.000000000002 -353.220957234 14 3.516838227068e+02 -1.739249638518e+03 5.738982970589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104125. IVT= 67996 IEndB= 67996 NGot= 2818572288 MDV= 2786492292 LenX= 2786492292 LenY= 2786475975 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71308126e-02 -1.51787030e-02 4.34900905e-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 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 0.004439764 0.002097663 -0.005641781 0.003837850 -0.004440551 0.000587867 -0.002853866 0.004145042 0.010138786 -0.002172124 -0.007027676 -0.003513541 0.000209271 0.002079244 0.004066971 0.006713115 0.007343714 -0.007546172 -0.009540321 -0.001327409 -0.000914504 -0.001321461 0.006144623 -0.001265663 -0.004005835 -0.009384785 0.000895319 -0.008375853 -0.000984486 0.002063737 -0.001051267 0.001238045 0.007636437 0.008169240 0.001921332 -0.002117057 -0.001064032 -0.002564946 -0.006047601 0.001846146 0.009103281 0.002258447 0.002160767 -0.006656942 -0.002373378 -0.005908943 0.003108735 -0.003118365 0.005395981 0.004808102 -0.002340197 0.000756706 -0.006578714 -0.001834781 0.001367458 0.000121168 0.008045822 0.006733585 0.003064558 -0.002195850 -0.000743920 0.000622800 0.009766427 0.002565630 -0.000154987 -0.009063546 -0.006756786 -0.000310138 -0.004250464 -0.001555056 0.003341349 0.005730705 -0.006133753 -0.005446914 0.002200637 0.004682855 -0.000429174 0.003712196 0.002604851 -0.003832933 -0.004880449 0.010138786 0.004762735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -353.228164594694 -353.228201798877 -0.000037204184 -353.228204116774 -0.000002317897 -353.228203574723 0.000000542051 -353.228204331771 -0.000000757048 -353.228204337356 -0.000000005586 -353.228204343880 -0.000000006523 -353.228204343915 -0.000000000036 -353.228204343916 -0.000000000001 -353.228204344 9 3.511306138311e+02 -1.714119811371e+03 5.616616630928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104125. IVT= 67996 IEndB= 67996 NGot= 2818572288 MDV= 2786492292 LenX= 2786492292 LenY= 2786475975 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 -9.892122 -9.891140 -9.890240 -9.889718 -9.888738 -9.884314 -9.880256 -9.873788 -9.872877 -0.732163 -0.711419 -0.675646 -0.627891 -0.603923 -0.567656 -0.530803 -0.490090 -0.479719 -0.411296 -0.397307 -0.393227 -0.379436 -0.368413 -0.360440 -0.337822 -0.329473 -0.327194 -0.315750 -0.313267 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57.397710 57.381519 57.385634 57.370287 57.395631 3.511306138311D+02 PT624.800S 2017-07-21T20:54:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.010213 -0.408106 -0.493241 -0.740366 -0.718971 -0.173190 -0.189848 -0.457787 -0.675418 0.224477 0.198449 0.201806 0.221990 0.202983 0.211255 0.231346 0.209559 0.213325 0.212451 0.206188 0.234475 0.227361 0.204703 0.213853 0.213790 0.221893 0.217235 0.00000 -9.88431 -9.88026 -9.87379 -9.87288 -0.73216 -0.71142 -0.67565 -0.62789 -0.60392 -0.56766 -0.53080 -0.49009 -0.47972 -0.41130 -0.39731 -0.39323 -0.37944 -0.36841 -0.36044 -0.33782 -0.32947 -0.32719 -0.31575 -0.31327 -0.29916 -0.28869 -0.28124 -0.27288 -0.26858 -0.26223 -0.20240 -0.00805 0.08747 0.09894 0.10386 0.11037 0.11509 0.12467 0.13026 0.13772 0.14632 0.15262 0.16148 0.16644 0.17441 0.17834 0.18346 0.18471 0.19171 0.19575 0.20634 0.20664 0.21219 0.21933 0.23490 0.24798 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1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.17435 0.81420 0.72587 0.53675 0.88641 0.86355 0.85242 0.06827 0.06992 0.02709 1.17435 0.81421 0.72579 0.62644 0.87080 0.86683 0.90314 0.12496 0.09946 0.17036 1.17428 0.81420 0.72401 0.66110 0.85835 0.90135 0.90726 0.08282 0.17706 0.17847 1.17427 0.81434 0.72542 0.68989 0.91451 0.91292 0.87158 0.23900 0.22837 0.14260 1.17428 0.81431 0.72549 0.69628 0.88298 0.91000 0.90351 0.16647 0.22293 0.21077 1.17448 0.81411 0.75670 0.47382 0.87462 0.78611 0.91127 0.06202 0.20217 0.12127 1.17449 0.81413 0.75710 0.47423 0.87281 0.78836 0.91111 0.05770 0.20195 0.12095 1.17429 0.81427 0.72662 0.63683 0.89143 0.86166 0.91077 0.14882 0.09229 0.18131 1.17428 0.81440 0.72707 0.67544 0.91963 0.86016 0.91450 0.23135 0.13154 0.22090 0.51581 0.27005 0.51430 0.29659 0.51332 0.29391 0.51429 0.27980 0.51059 0.28780 0.51128 0.27892 0.51307 0.26642 0.51011 0.28693 0.51125 0.27736 0.51157 0.27810 0.51000 0.28751 0.51549 0.26480 0.51562 0.26774 0.51092 0.28673 0.51389 0.28013 0.51122 0.27462 0.51043 0.26884 0.51107 0.27856 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 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 -0.018843 -0.376349 -0.478909 -0.712889 -0.707032 -0.176573 -0.172816 -0.438292 -0.669273 0.214148 0.189111 0.192774 0.205915 0.201616 0.209806 0.220505 0.202963 0.211389 0.210325 0.202485 0.219708 0.216636 0.202341 0.205986 0.214155 0.220737 0.210376 0.00000 -3.57080787e-02 -1.52156003e-02 3.08467859e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0908 -0.0387 0.0784 0.1260 -58.5539 -60.1384 -57.9603 1.7109 -0.0964 0.0760 0.3303 -1.2542 0.9239 1.7109 -0.0964 0.0760 -16.5421 9.1303 1.9246 2.7060 2.7500 -2.1714 -6.0589 5.4609 0.2163 0.1278 -2021.2307 -523.6641 -275.0972 -9.2833 -12.1315 -31.1802 -11.8185 8.9503 -12.3328 -436.0661 -388.1568 -137.0063 -7.6809 -2.9180 -7.0498 0 -353.2282043 5.87E-9 1.855E-5 0.2455924,-0.9324934,0.686901,1.2719761,-0.0716617,0.0565149 C01 [X(C9H18)] -0.0357081 -0.0152156 0.0308468 @ 0.000022898 -0.000030182 0.000010830 0.000017610 -0.000020313 0.000021849 -0.000052769 0.000047915 0.000013118 -0.000018495 -0.000026178 -0.000031392 -0.000019258 0.000007500 0.000018735 0.000013537 0.000026524 0.000004506 -0.000040976 -0.000020128 0.000033654 0.000016447 0.000051512 0.000007857 -0.000014250 -0.000034277 -0.000016193 -0.000017051 0.000000466 -0.000016453 0.000004128 -0.000022777 -0.000010857 -0.000000258 0.000021895 -0.000005664 0.000007925 0.000004901 -0.000001104 0.000015079 -0.000041553 0.000018521 0.000014948 0.000027458 0.000014871 0.000010247 0.000008105 0.000015557 -0.000003551 0.000014085 -0.000008629 0.000001873 0.000007833 -0.000002625 0.000003145 0.000001801 -0.000014210 0.000004290 -0.000003633 -0.000013321 -0.000015263 -0.000001914 -0.000005356 0.000006532 -0.000000877 -0.000006056 0.000008292 -0.000012343 -0.000004386 0.000018832 -0.000018254 -0.000003228 0.000007393 0.000008695 -0.000007702 0.000006628 0.000006687 -0.000015244 0.000002065 -0.000002946 0.000002921 108.0963 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000145112 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H18)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27026.inp" -scrdir="/scratch/" chk=000145112-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 000145112 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 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 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 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 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| 0.000148 0.000049 0.060648 0.017198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.955626e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 448.0993532431 126 288 126 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552206 0.000000 2.623660 1.554744 0.000000 1.547371 2.570286 3.170946 0.000000 1.547362 2.542457 3.962382 2.542771 0.000000 3.171614 2.564869 1.515835 3.874324 4.520369 0.000000 3.930779 3.692022 2.558263 4.268288 5.371175 1.359115 0.000000 5.061943 4.976939 3.977640 5.494672 6.369833 2.555210 1.515690 0.000000 5.345994 5.691199 4.938443 5.586074 6.554052 3.643307 2.550450 1.551057 0.000000 1.110067 2.165232 2.810939 2.164432 2.169400 2.780131 3.349877 4.248315 4.399518 0.000000 2.178280 1.110401 2.178760 3.515414 2.693488 2.797487 4.077809 5.164328 5.964889 2.528698 0.000000 2.179740 1.110457 2.184221 2.794806 2.805645 3.503672 4.598707 5.968978 6.703105 3.081085 1.778136 0.000000 2.895725 2.199990 1.106890 2.857898 4.340212 2.158255 2.682731 4.198003 5.007197 3.175237 3.102305 2.538655 0.000000 3.547503 2.169171 1.110857 4.127858 4.710572 2.152457 3.227361 4.558513 5.724579 3.825816 2.493418 2.447337 1.774646 0.000000 2.198922 3.532650 4.181510 1.106159 2.761605 4.665512 4.886025 5.931796 5.735794 2.530370 4.354648 3.801894 3.872487 5.185798 0.000000 2.211097 2.857283 2.870155 1.104948 3.516965 3.454278 3.580908 4.851721 4.969562 2.506706 3.882089 3.187842 2.267246 3.853154 1.784057 0.000000 2.197666 2.822494 3.534900 1.107843 2.831151 4.559468 5.075146 6.408314 6.611988 3.094345 3.803469 2.590612 3.131706 4.293935 1.788502 1.790208 0.000000 2.204385 3.515887 4.807156 2.784112 1.106250 5.204342 5.861559 6.733466 6.663607 2.527623 3.723064 3.820774 5.066267 5.659398 2.542730 3.789896 3.179292 0.000000 2.205546 2.787224 4.217676 3.515366 1.106603 4.602085 5.577775 6.440447 6.717598 2.522211 2.472754 3.170153 4.832827 4.842559 3.781641 4.381538 3.851149 1.789593 0.000000 2.198804 2.811920 4.304717 2.817746 1.107823 5.157736 6.082219 7.214897 7.487291 3.099030 3.041935 2.619802 4.589691 4.900269 3.128183 3.851325 2.654841 1.787662 1.788584 0.000000 3.523075 2.863816 2.229202 4.552866 4.615228 1.103313 2.121437 2.777559 3.913929 3.026426 2.650169 3.858655 3.123802 2.604121 5.287233 4.328613 5.248472 5.328519 4.430026 5.321289 0.000000 4.115234 3.984351 2.785216 4.041396 5.639526 2.122762 1.103046 2.230157 2.879858 3.690646 4.615151 4.733903 2.445573 3.488944 4.636463 3.140152 4.779166 6.070404 6.040626 6.253643 3.097310 0.000000 6.006748 5.777393 4.583169 6.334445 7.373754 3.254110 2.157375 1.110169 2.175874 5.271025 5.992782 6.697696 4.699671 4.992114 6.818982 5.579459 7.183234 7.777231 7.463081 8.164788 3.523623 2.589244 0.000000 5.211538 5.033976 4.191690 5.926427 6.363493 2.676209 2.157116 1.107189 2.189409 4.350036 4.978401 6.077072 4.671480 4.669721 6.383640 5.447034 6.839644 6.772716 6.242250 7.249835 2.433341 3.123598 1.777844 0.000000 6.355737 6.694043 5.943445 6.656023 7.485197 4.567334 3.509035 2.205679 1.105806 5.360756 6.872513 7.731673 6.067187 6.666028 6.752026 6.065774 7.696671 7.550305 7.565288 8.459472 4.676716 3.889868 2.505868 2.542316 0.000000 4.717155 5.291564 4.835726 5.047586 5.772006 3.631603 2.832234 2.200517 1.104943 3.687540 5.523160 6.330368 4.984291 5.734869 5.072629 4.613490 6.127529 5.774874 5.916560 6.764522 3.810896 3.241271 3.101522 2.544400 1.791722 0.000000 5.550537 5.970129 5.144567 5.480889 6.841010 4.051144 2.807253 2.203608 1.106214 4.711987 6.425604 6.891865 4.970202 5.967963 5.573207 4.725513 6.466484 6.898893 7.169377 7.704583 4.568935 2.692598 2.547612 3.113299 1.787823 1.785919 0.000000 C9H18 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 0 108.0963 AuxInfo=1/0/N:9,4,5,8,7,6,3,2,1/E:(2,3)/CRV:5.3,6.3/rA:27CCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s7;s8;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3207810 0.6790064 0.6073920 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= 4095 NPrTT= 19944 LenC2= 3924 LenP2D= 13495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.77D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -352.945272572977 -353.036947443922 -0.091674870944 -353.226904703147 -0.189957259225 -353.227122642621 -0.000217939475 -353.228166119847 -0.001043477226 -353.228186566125 -0.000020446278 -353.228200618588 -0.000014052463 -353.228178943041 0.000021675547 -353.228179024779 -0.000000081738 -353.228179039869 -0.000000015090 -353.228179049907 -0.000000010038 -353.228179052117 -0.000000002210 -353.228179052161 -0.000000000044 -353.228179052161 0.000000000000 -353.228179052 14 3.511308053485e+02 -1.714120094458e+03 5.616617568146e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104089. IVT= 67960 IEndB= 67960 NGot= 402653184 MDV= 370573224 LenX= 370573224 LenY= 370556907 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33102000. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.86D-15 1.19D-09 XBig12= 1.22D+02 7.28D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.86D-15 1.19D-09 XBig12= 2.16D+01 1.60D+00. 81 vectors produced by pass 2 Test12= 3.86D-15 1.19D-09 XBig12= 4.91D-02 2.92D-02. 81 vectors produced by pass 3 Test12= 3.86D-15 1.19D-09 XBig12= 5.49D-06 3.20D-04. 27 vectors produced by pass 4 Test12= 3.86D-15 1.19D-09 XBig12= 1.51D-10 1.20D-06. 3 vectors produced by pass 5 Test12= 3.86D-15 1.19D-09 XBig12= 3.00D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 354 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.405 -8.107 91.162 4.002 -2.525 86.791 173.546 -21.911 140.636 12.659 -9.012 145.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.400S 2017-07-21T20:57:48.000+02:00 -9.89213 -9.89113 -9.89023 -9.88971 -9.88873 -9.88431 -9.88026 -9.87378 -9.87287 -0.73216 -0.71142 -0.67565 -0.62789 -0.60392 -0.56766 -0.53080 -0.49009 -0.47972 -0.41129 -0.39731 -0.39322 -0.37943 -0.36841 -0.36044 -0.33782 -0.32948 -0.32719 -0.31575 -0.31327 -0.29916 -0.28869 -0.28124 -0.27288 -0.26858 -0.26223 -0.20240 -0.00805 0.08747 0.09894 0.10386 0.11037 0.11510 0.12467 0.13026 0.13772 0.14634 0.15262 0.16148 0.16644 0.17442 0.17834 0.18346 0.18471 0.19171 0.19575 0.20635 0.20664 0.21220 0.21933 0.23490 0.24798 0.25195 0.26849 0.27954 0.28836 0.29150 0.30710 0.31311 0.32102 0.33220 0.33826 0.34733 0.36313 0.36762 0.38172 0.39240 0.40132 0.43168 0.43657 0.44490 0.45613 0.47239 0.49265 0.50812 0.52215 0.54837 0.56259 0.61381 0.63046 0.65541 0.75317 0.82596 0.86006 0.90723 0.92856 0.95445 0.96853 0.99286 1.00920 1.04531 1.05937 1.06703 1.07894 1.08811 1.11359 1.11724 1.11926 1.13448 1.15775 1.16641 1.21444 1.25345 1.29118 1.33636 1.36166 1.38254 1.39827 22.41427 22.50736 22.56543 22.61629 22.64380 22.65432 22.67706 22.68305 22.73778 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 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 -0.018851 -0.376274 -0.478770 -0.712890 -0.706944 -0.176605 -0.172893 -0.438235 -0.669288 0.214142 0.189078 0.192710 0.205869 0.201588 0.209805 0.220492 0.202946 0.211373 0.210320 0.202467 0.219699 0.216669 0.202333 0.205989 0.214147 0.220738 0.210386 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 0.195290 0.005514 -0.071312 -0.079647 -0.082784 0.043094 0.043776 -0.029913 -0.024018 0.00000 3.64504104e-02 -1.02322689e-02 -3.19722533e-02 1.18404524e+02 -8.10725389e+00 9.11619453e+01 4.00163272e+00 -2.52454683e+00 8.67906559e+01 -21.0771 -5.5795 -0.0006 -0.0005 0.0005 3.5252 28.6232 34.1810 71.1478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2791 33.7952 71.0394 109.3433 157.6591 174.5395 196.3779 223.9502 235.4654 274.3285 320.3291 373.5282 400.1729 404.3955 471.0297 499.6989 743.2305 770.9870 810.6640 838.1753 884.7800 904.7298 912.4352 948.6304 951.3130 977.7612 995.1669 1025.2668 1064.5891 1069.8437 1111.8073 1122.2181 1157.6460 1176.7214 1199.4146 1233.8401 1244.0027 1276.7861 1288.0159 1296.5996 1311.7813 1336.5998 1344.6948 1347.7260 1372.8728 1385.0513 1390.4635 1452.6321 1460.1165 1464.7826 1468.0048 1471.3263 1474.2936 1480.0914 1483.9489 1486.6630 1684.3677 2949.1982 2962.0276 2962.3451 2963.1525 2967.2419 2970.4793 2975.7399 3008.0919 3022.8954 3027.7352 3054.4680 3056.3822 3062.5488 3064.8122 3065.7666 3071.2225 3073.2369 3080.8264 2.4734 2.9172 2.2234 2.4900 1.5324 2.3855 1.1161 1.1325 1.4001 1.8796 2.4967 2.1125 2.3587 1.9884 2.4470 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