Gaussian 09 GINC-KIMIK2032 CBGUSER 000137781 EM64L-G09RevD.01 11-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:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15939.inp" -scrdir="/scratch/" chk=000137781.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 000137781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 3 4 7 10 5 6 8 11 5 12 13 6 14 15 16 17 18 19 8 20 21 9 22 23 1.5414 1.5414 1.5447 1.0953 1.5396 1.5395 1.5163 1.0955 1.5389 1.0966 1.0966 1.5389 1.0966 1.0967 1.0967 1.0972 1.0972 1.0968 1.5114 1.0964 1.0963 1.3391 1.0846 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 12 1 1 1 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 1 1 1 8 8 20 2 2 7 8 8 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 7 10 7 10 10 6 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 108.2614 108.9013 110.2509 108.8941 110.2469 110.2388 108.8517 107.7274 110.2414 107.7285 110.2364 111.9517 110.184 110.1996 110.2243 109.7517 109.7709 106.6473 110.183 110.224 110.1951 109.7725 109.7582 106.6451 110.3948 110.1221 110.4375 109.611 109.6463 106.5524 110.3965 110.4408 110.1264 109.6454 109.6059 106.5488 108.6201 109.8367 109.8444 110.1108 110.1148 108.3088 113.3806 123.7246 122.8948 121.2537 121.0134 117.7329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 20 20 21 21 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 6 6 6 8 8 8 8 8 8 9 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 20 21 8 20 21 8 20 21 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 7 9 7 9 7 9 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 2 9 2 9 2 9 22 23 22 23 -59.7117 179.0295 61.5871 58.5443 -62.7145 179.8431 179.6132 58.3544 -59.088 59.6611 -61.639 -179.0757 -58.5995 -179.8996 62.6637 -179.6613 59.0386 -58.3981 -58.9471 -179.4286 61.5439 58.91 -61.5715 179.401 179.9767 59.4952 -59.5323 58.4054 -62.7644 179.8275 -58.1429 -179.3128 63.2792 179.4338 58.2639 -59.1441 -58.4561 -179.8805 62.7113 58.0915 -63.3328 179.2589 -179.4875 59.0881 -58.3201 58.618 -121.4173 -58.6617 121.303 179.9809 -0.0544 0.7161 122.1895 -121.1741 122.2417 -116.285 0.3514 -120.8527 0.6207 117.2571 -0.6296 121.2653 -122.1061 120.9392 -117.1658 -0.5372 -122.1531 -0.2582 116.3704 0.036 -179.9291 120.3476 -59.6174 -120.2875 59.7474 0.0225 -179.9775 179.984 -0.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3367 LenP2D= 12571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.47D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00396 0.00731 0.01130 0.01869 0.02035 0.02894 0.02894 0.02991 0.03371 0.03455 0.04159 0.04259 0.04427 0.04808 0.04957 0.04989 0.05137 0.05320 0.05552 0.07248 0.07384 0.07611 0.07804 0.07807 0.07845 0.08329 0.08467 0.08574 0.08857 0.09213 0.09818 0.11743 0.12807 0.15723 0.16010 0.17686 0.18710 0.24686 0.25021 0.25737 0.26155 0.26605 0.27448 0.28505 0.29267 0.30480 0.32459 0.33851 0.33985 0.33988 0.34033 0.34042 0.34054 0.34058 0.34063 0.34089 0.34112 0.34220 0.35048 0.35410 0.35521 0.59717 RFO step: Lambda=-4.58966992D-07. 1 2 3 0.00122075 0.00000116 0.00000000 0.00000111 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.93486 2.93486 2.93187 2.09269 2.94527 2.94529 2.88045 2.09061 2.96319 2.09160 2.09180 2.96320 2.09179 2.09161 2.09231 2.08918 2.08918 2.09232 2.90109 2.09455 2.09457 2.56357 2.07241 2.07395 1.90550 1.90256 1.91729 1.90254 1.91729 1.91846 1.89164 1.89931 1.92309 1.89928 1.92309 1.92677 1.91570 1.91230 1.91001 1.92994 1.93153 1.86365 1.91570 1.91006 1.91225 1.93152 1.92993 1.86366 1.91572 1.89960 1.91253 1.93202 1.93478 1.86832 1.91571 1.91258 1.89954 1.93479 1.93203 1.86833 1.90478 1.92146 1.92138 1.92714 1.92712 1.86182 1.95820 2.16080 2.16418 2.12203 2.12584 2.03532 -1.03886 3.12193 1.08403 1.03776 -1.08464 -3.12253 3.14084 1.01845 -1.01945 1.03838 -1.08454 -3.12246 -1.03826 3.12201 1.08410 -3.14133 1.01894 -1.01897 -1.03947 3.12596 1.07821 1.03899 -1.07876 -3.12651 3.14135 1.02359 -1.02416 1.05166 -1.06527 -3.10296 -1.01120 -3.12813 1.11736 -3.12604 1.04022 -0.99747 -1.05214 3.10244 1.06474 1.01074 -1.11787 3.12762 3.12556 0.99695 -1.04074 1.02875 -2.11293 -1.02928 2.11222 3.14134 -0.00035 -0.00972 2.08761 -2.12495 2.10207 -2.08379 -0.01316 -2.11968 -0.02235 2.04827 0.01054 2.12583 -2.08671 2.12055 -2.04734 0.02330 -2.10119 0.01411 2.08475 0.00043 -3.14107 2.11473 -1.02677 -2.11376 1.02792 0.00012 -3.14149 -3.14157 0.00000 0.00003 0.00003 0.00002 -0.00006 0.00013 0.00013 -0.00005 -0.00008 0.00003 -0.00002 -0.00009 0.00003 -0.00008 -0.00002 -0.00004 -0.00008 -0.00008 -0.00004 -0.00001 -0.00003 -0.00003 0.00016 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00001 0.00006 -0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 0.00003 0.00004 0.00002 0.00004 0.00005 0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00025 -0.00038 0.00010 0.00002 0.00002 -0.00029 0.00011 0.00000 -0.00011 -0.00008 0.00000 -0.00008 -0.00011 -0.00011 -0.00014 -0.00014 -0.00011 0.00003 0.00003 0.00003 -0.00029 -0.00001 -0.00008 0.00012 -0.00015 -0.00003 -0.00014 -0.00003 0.00024 -0.00062 0.00022 0.00005 0.00023 0.00005 0.00007 0.00012 -0.00051 0.00010 0.00004 0.00006 0.00018 0.00012 0.00010 -0.00050 0.00006 0.00003 0.00018 -0.00003 -0.00061 0.00003 0.00006 0.00017 0.00036 -0.00003 0.00003 -0.00061 0.00017 0.00006 0.00036 0.00013 0.00013 0.00013 0.00003 0.00002 -0.00045 0.00001 -0.00023 0.00022 0.00002 0.00022 -0.00024 0.00061 0.00081 0.00082 0.00042 0.00062 0.00063 0.00059 0.00080 0.00081 -0.00058 -0.00079 -0.00078 -0.00038 -0.00060 -0.00059 -0.00056 -0.00078 -0.00077 0.00003 -0.00017 0.00022 0.00000 -0.00020 0.00020 0.00002 -0.00018 0.00021 0.00074 0.00106 0.00096 0.00069 0.00102 0.00091 0.00044 0.00076 0.00066 -0.00071 -0.00092 -0.00103 -0.00067 -0.00088 -0.00099 -0.00041 -0.00063 -0.00073 -0.00023 -0.00022 0.00026 0.00027 0.00002 0.00003 -0.00077 -0.00151 -0.00091 -0.00130 -0.00203 -0.00144 -0.00101 -0.00175 -0.00115 0.00072 0.00085 0.00145 0.00096 0.00109 0.00169 0.00125 0.00138 0.00198 -0.00003 -0.00003 0.00024 0.00023 -0.00029 -0.00030 -0.00001 -0.00001 0.00000 0.00000 0.00030 0.00030 0.00024 -0.00021 0.00063 0.00062 -0.00008 -0.00028 0.00000 0.00002 -0.00021 0.00000 -0.00021 0.00002 -0.00006 -0.00017 -0.00017 -0.00006 -0.00009 -0.00007 -0.00007 0.00044 -0.00007 -0.00001 0.00070 -0.00044 -0.00012 -0.00043 -0.00012 0.00041 -0.00073 0.00024 -0.00004 0.00025 -0.00004 0.00031 -0.00005 -0.00025 0.00067 -0.00007 0.00011 -0.00042 -0.00005 0.00066 -0.00023 0.00011 -0.00007 -0.00042 0.00013 -0.00023 0.00071 0.00006 -0.00027 -0.00041 0.00013 0.00070 -0.00022 -0.00027 0.00006 -0.00041 0.00035 0.00013 0.00015 -0.00028 -0.00027 -0.00009 -0.00014 -0.00001 0.00014 0.00001 0.00039 -0.00040 0.00109 0.00137 0.00163 0.00072 0.00100 0.00126 0.00087 0.00115 0.00141 -0.00097 -0.00150 -0.00124 -0.00060 -0.00113 -0.00086 -0.00075 -0.00128 -0.00102 -0.00010 -0.00006 -0.00012 0.00023 0.00028 0.00021 0.00006 0.00011 0.00005 0.00094 0.00092 0.00114 0.00092 0.00090 0.00112 0.00041 0.00039 0.00061 -0.00082 -0.00101 -0.00079 -0.00081 -0.00100 -0.00078 -0.00029 -0.00049 -0.00027 -0.00023 -0.00022 0.00037 0.00038 0.00007 0.00008 -0.00133 -0.00148 -0.00212 -0.00171 -0.00187 -0.00251 -0.00220 -0.00236 -0.00300 0.00112 0.00191 0.00127 0.00199 0.00277 0.00213 0.00149 0.00228 0.00164 -0.00011 -0.00012 0.00010 0.00009 -0.00035 -0.00036 -0.00002 -0.00002 -0.00001 -0.00001 0.00006 0.00005 -0.00014 -0.00011 0.00064 0.00064 -0.00037 -0.00018 -0.00001 -0.00009 -0.00029 0.00000 -0.00029 -0.00009 -0.00017 -0.00031 -0.00031 -0.00017 -0.00006 -0.00004 -0.00004 0.00015 -0.00007 -0.00008 0.00081 -0.00058 -0.00015 -0.00057 -0.00015 0.00064 -0.00135 0.00046 0.00001 0.00047 0.00001 0.00037 0.00007 -0.00075 0.00077 -0.00003 0.00017 -0.00023 0.00007 0.00076 -0.00073 0.00018 -0.00004 -0.00024 0.00010 -0.00083 0.00074 0.00013 -0.00010 -0.00004 0.00010 0.00073 -0.00082 -0.00010 0.00013 -0.00004 0.00048 0.00026 0.00028 -0.00026 -0.00025 -0.00054 -0.00013 -0.00023 0.00036 0.00003 0.00060 -0.00064 0.00170 0.00218 0.00245 0.00114 0.00162 0.00189 0.00147 0.00195 0.00222 -0.00155 -0.00229 -0.00202 -0.00098 -0.00173 -0.00145 -0.00132 -0.00206 -0.00179 -0.00007 -0.00023 0.00010 0.00023 0.00008 0.00041 0.00008 -0.00007 0.00026 0.00168 0.00198 0.00210 0.00161 0.00192 0.00203 0.00085 0.00116 0.00127 -0.00153 -0.00194 -0.00182 -0.00147 -0.00188 -0.00177 -0.00070 -0.00112 -0.00100 -0.00046 -0.00044 0.00063 0.00065 0.00009 0.00010 -0.00210 -0.00299 -0.00303 -0.00301 -0.00390 -0.00394 -0.00322 -0.00411 -0.00415 0.00184 0.00276 0.00272 0.00295 0.00386 0.00382 0.00274 0.00365 0.00362 -0.00014 -0.00016 0.00033 0.00032 -0.00064 -0.00066 -0.00003 -0.00003 -0.00001 -0.00001 2.93492 2.93492 2.93174 2.09258 2.94591 2.94593 2.88008 2.09043 2.96319 2.09152 2.09150 2.96319 2.09150 2.09152 2.09214 2.08887 2.08887 2.09214 2.90103 2.09451 2.09453 2.56372 2.07233 2.07386 1.90631 1.90198 1.91714 1.90197 1.91714 1.91910 1.89029 1.89977 1.92310 1.89976 1.92310 1.92714 1.91576 1.91155 1.91078 1.92991 1.93170 1.86341 1.91576 1.91081 1.91152 1.93170 1.92990 1.86342 1.91582 1.89877 1.91327 1.93215 1.93468 1.86827 1.91582 1.91331 1.89872 1.93469 1.93215 1.86829 1.90525 1.92172 1.92166 1.92688 1.92687 1.86128 1.95807 2.16057 2.16455 2.12207 2.12644 2.03468 -1.03716 3.12411 1.08648 1.03890 -1.08302 -3.12064 -3.14088 1.02040 -1.01723 1.03683 -1.08683 -3.12447 -1.03924 3.12029 1.08264 3.14054 1.01688 -1.02076 -1.03954 3.12573 1.07831 1.03923 -1.07869 -3.12610 3.14143 1.02352 -1.02390 1.05333 -1.06329 -3.10087 -1.00959 -3.12621 1.11939 -3.12519 1.04138 -0.99620 -1.05367 3.10050 1.06292 1.00926 -1.11975 3.12585 3.12485 0.99584 -1.04175 1.02830 -2.11337 -1.02865 2.11287 3.14142 -0.00025 -0.01182 2.08462 -2.12798 2.09906 -2.08769 -0.01711 -2.12289 -0.02646 2.04413 0.01238 2.12859 -2.08398 2.12349 -2.04348 0.02713 -2.09845 0.01776 2.08837 0.00029 -3.14123 2.11507 -1.02645 -2.11440 1.02726 0.00009 -3.14152 -3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000034 0.005235 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.142458e-06 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 3 4 7 10 5 6 8 11 5 12 13 6 14 15 16 17 18 19 8 20 21 9 22 23 1.5531 1.5531 1.5515 1.1074 1.5586 1.5586 1.5243 1.1063 1.5681 1.1068 1.1069 1.5681 1.1069 1.1068 1.1072 1.1055 1.1055 1.1072 1.5352 1.1084 1.1084 1.3566 1.0967 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 3 4 4 7 5 5 5 6 6 8 1 1 1 5 5 12 1 1 1 6 6 14 2 2 2 3 3 16 2 2 2 4 4 18 1 1 1 8 8 20 2 2 7 8 8 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 4 7 10 7 10 10 6 8 11 8 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 16 17 16 17 17 4 18 19 18 19 19 8 20 21 20 21 21 7 9 9 22 23 23 109.177 109.0087 109.8528 109.0076 109.8528 109.9195 108.383 108.8225 110.185 108.821 110.1852 110.3956 109.7613 109.5667 109.4354 110.5775 110.6686 106.779 109.7613 109.4382 109.564 110.668 110.5771 106.7799 109.7627 108.8393 109.5801 110.6968 110.8548 107.0468 109.7623 109.5828 108.8357 110.8553 110.6969 107.0474 109.1356 110.0917 110.0868 110.4168 110.4157 106.6742 112.1965 123.8049 123.9986 121.5835 121.8014 116.6151 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 4 4 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 4 4 4 10 10 10 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 6 6 11 11 1 1 1 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 20 20 21 21 2 2 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 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 6 6 6 8 8 8 8 8 8 9 9 9 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 20 21 8 20 21 8 20 21 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 7 9 7 9 7 9 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 2 9 2 9 2 9 22 23 22 -59.5225 178.8734 62.1105 59.4591 -62.145 -178.9079 -180.0431 58.3527 -58.4102 59.4946 -62.1395 -178.9036 -59.4877 178.8782 62.1142 180.0153 58.3812 -58.3828 -59.5572 179.1042 61.777 59.53 -61.8086 -179.1358 179.986 58.6474 -58.6798 60.2555 -61.0356 -177.7868 -57.9378 -179.2288 64.02 -179.1088 59.6001 -57.1511 -60.2833 177.7568 61.0054 57.9109 -64.049 179.1996 179.0811 57.1212 -59.6302 58.9433 -121.062 -58.9734 121.0213 179.9853 -0.02 -0.557 119.611 -121.7509 120.4397 -119.3924 -0.7543 -121.4486 -1.2806 117.3575 0.6039 121.8013 -119.5595 121.4985 -117.304 1.3352 -120.3891 0.8083 119.4475 0.0244 -179.9703 121.1652 -58.8294 -121.1097 58.8956 0.0071 -179.9941 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607305 0.000000 1.541410 2.527779 0.000000 1.541435 2.527769 2.498201 0.000000 2.526062 1.539557 1.538884 2.937057 0.000000 2.526070 1.539510 2.936499 1.538887 2.504401 0.000000 1.544658 2.530312 2.510872 2.510780 2.939036 2.939485 0.000000 2.482140 1.516350 2.899424 2.898893 2.468038 2.468017 1.511373 0.000000 3.763247 2.519407 4.148544 4.147212 3.541068 3.540261 2.505186 1.339143 0.000000 1.095265 3.702570 2.178134 2.178105 3.481410 3.481390 2.180845 3.441006 4.637199 0.000000 3.702826 1.095523 3.482600 3.482553 2.176572 2.176468 3.486417 2.177494 2.671165 4.798090 0.000000 2.178510 3.274103 1.096640 3.462571 2.170579 3.940100 2.770274 3.309628 4.388975 2.508307 4.157534 0.000000 2.178766 3.264824 1.096562 2.746803 2.170766 3.326645 3.473078 3.895918 5.178535 2.513251 4.146022 1.758997 0.000000 2.178822 3.265456 2.747263 1.096613 3.328214 2.170828 3.473057 3.895859 5.177773 2.512923 4.146690 3.749512 2.539302 0.000000 2.178502 3.273586 3.462572 1.096677 3.940297 2.170692 2.769679 3.308180 4.386063 2.508494 4.156911 4.317803 3.749383 1.759043 0.000000 3.271212 2.175973 2.168861 3.335838 1.096747 2.763830 3.942638 3.432028 4.464617 4.154507 2.504904 2.874797 2.277939 3.423927 4.400699 0.000000 3.265047 2.180349 2.169684 3.938298 1.097246 3.468839 3.331112 2.737374 3.507308 4.146921 2.515459 2.278405 2.881322 4.391631 4.884593 1.758546 0.000000 3.265674 2.180353 3.938182 2.169677 3.468879 1.097250 3.332556 2.737858 3.506347 4.147568 2.515041 4.885067 4.390303 2.880849 2.278518 3.768657 4.324000 0.000000 3.270646 2.176022 3.334329 2.168835 2.763454 1.096797 3.942743 3.432081 4.464235 4.153831 2.505228 4.399364 3.421046 2.277906 2.875374 2.569401 3.768604 1.758547 0.000000 2.176556 3.262777 3.469187 2.755866 3.934519 3.321631 1.096383 2.150769 2.827516 2.512662 4.146834 3.773231 4.319830 3.761243 2.561223 4.879505 4.392631 3.409262 4.386896 0.000000 2.176607 3.262371 2.755848 3.469128 3.320534 3.934639 1.096320 2.150772 2.828349 2.512983 4.146389 2.561816 3.761475 4.319887 3.772854 4.385983 3.406896 4.393833 4.879123 1.777401 0.000000 4.593597 2.763996 4.785995 4.784529 3.860435 3.859288 3.498085 2.115846 1.084605 5.551103 2.460564 5.082572 5.759765 5.758964 5.079429 4.621576 3.733493 3.731642 4.621037 3.847698 3.848428 0.000000 4.216045 3.508143 4.769044 4.767499 4.408759 4.407937 2.739973 2.113506 1.084754 4.912459 3.753204 4.848244 5.836475 5.835379 4.844887 5.403870 4.307176 4.306303 5.403406 2.802240 2.803622 1.856893 0.000000 2.3792348 1.6215367 1.5795350 -9.88000 -9.87928 -9.87927 -9.86572 -0.78229 -0.69210 -0.67790 -0.66576 -0.59805 -0.53884 -0.53569 -0.49340 -0.44406 -0.42549 -0.41277 -0.41181 -0.37154 -0.34966 -0.33789 -0.33153 -0.32779 -0.32512 -0.31703 -0.29754 -0.29089 -0.25024 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -9.89281 -9.89126 -9.89083 -9.88302 -9.88001 -9.88000 -9.87928 -9.87927 -9.86572 -0.78229 -0.69210 -0.67790 -0.66576 -0.59805 -0.53884 -0.53569 -0.49340 -0.44406 -0.42549 -0.41277 -0.41181 -0.37154 -0.34966 -0.33789 -0.33153 -0.32779 -0.32512 -0.31703 -0.29754 -0.29089 -0.25024 -0.24949 -0.24184 -0.19910 -0.00552 0.08157 0.11148 0.11985 0.12377 0.12587 0.12701 0.13658 0.13821 0.15605 0.16196 0.16675 0.17368 0.17625 0.18673 0.20823 0.21232 0.21453 0.23628 0.23894 0.25154 0.26362 0.28084 0.28266 0.29050 0.29541 0.31140 0.31900 0.32013 0.32796 0.33222 0.34610 0.36964 0.40788 0.42054 0.43537 0.45717 0.45817 0.47626 0.49783 0.49848 0.51591 0.51847 0.52184 0.52853 0.55623 0.58283 0.60590 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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 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 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 1.17431 0.81411 0.72302 0.56659 0.86952 0.89422 0.85769 0.05584 0.13026 0.01847 1.17428 0.81404 0.72250 0.63832 0.88724 0.89607 0.85852 0.13382 0.14578 0.03919 1.17427 0.81422 0.72410 0.60617 0.90621 0.87311 0.89300 0.20182 0.12450 0.15425 1.17427 0.81422 0.72410 0.60621 0.90626 0.87313 0.89288 0.20191 0.12465 0.15410 1.17427 0.81422 0.72455 0.60950 0.89176 0.88849 0.89180 0.16324 0.16565 0.15723 1.17427 0.81422 0.72455 0.60950 0.89183 0.88844 0.89176 0.16339 0.16558 0.15699 1.17423 0.81415 0.72451 0.64873 0.87334 0.89191 0.92955 0.12999 0.16176 0.25349 1.17446 0.81396 0.76227 0.29994 0.94324 0.88261 0.73575 -0.14410 -0.26829 0.15234 1.17433 0.81421 0.74135 0.64122 0.93669 0.93430 0.78843 0.14667 0.34669 0.31725 0.52341 0.26751 0.52174 0.24691 0.52097 0.25616 0.52092 0.26527 0.52090 0.26532 0.52095 0.25614 0.52066 0.26316 0.51997 0.24737 0.51997 0.24744 0.52065 0.26320 0.51628 0.25988 0.51630 0.25976 0.51933 0.25026 0.51925 0.25693 0.8735 0.0757 -0.0003 0.8768 -57.0649 -54.0761 -56.8485 -0.3565 0.0016 0.0026 -1.0684 1.9204 -0.8520 -0.3565 0.0016 0.0026 0.9324 0.8422 0.0137 -3.2536 -1.4922 -0.0098 1.2396 2.0861 -0.0008 -0.0018 -669.5307 -385.7692 -365.0824 -1.2835 -0.0041 1.6267 -0.0055 0.0079 0.0086 -166.3555 -189.1946 -126.1580 0.0181 0.0029 0.5863 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:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620184 0.000000 1.553063 2.557467 0.000000 1.553062 2.557469 2.531527 0.000000 2.552949 1.558570 1.568055 2.976448 0.000000 2.552950 1.558578 2.976144 1.568056 2.527936 0.000000 1.551480 2.539344 2.527594 2.527576 2.971550 2.971841 0.000000 2.515044 1.524268 2.942464 2.942145 2.507089 2.507072 1.535192 0.000000 3.816206 2.542561 4.207887 4.207254 3.591909 3.591610 2.554646 1.356583 0.000000 1.107404 3.727568 2.192374 2.192372 3.519231 3.519231 2.191838 3.481716 4.698333 0.000000 3.726440 1.106301 3.524694 3.524695 2.200670 2.200681 3.498944 2.173164 2.666100 4.833799 0.000000 2.188255 3.306931 1.106830 3.496050 2.214471 3.985636 2.776733 3.345894 4.441444 2.514328 4.202261 0.000000 2.186633 3.314840 1.106930 2.778722 2.215712 3.375496 3.491733 3.951330 5.250952 2.512729 4.215773 1.777003 0.000000 2.186665 3.315175 2.779008 1.106926 3.376377 2.215704 3.491734 3.951256 5.250589 2.512581 4.216139 3.782414 2.566357 0.000000 2.188220 3.306580 3.496034 1.106831 3.985690 2.214468 2.776408 3.344979 4.439925 2.514479 4.201875 4.344111 3.782318 1.777012 0.000000 3.298123 2.183923 2.216279 3.358338 1.107204 2.753400 3.974278 3.464239 4.507340 4.197017 2.520929 2.952104 2.350184 3.461238 4.431591 0.000000 3.313100 2.192319 2.217055 3.989951 1.105548 3.494382 3.382729 2.776762 3.553320 4.209074 2.515868 2.350695 2.942255 4.451385 4.940372 1.779273 0.000000 3.313444 2.192360 3.989886 2.217060 3.494389 1.105545 3.383596 2.777026 3.553053 4.209453 2.515732 4.940695 4.450630 2.941949 2.350703 3.754041 4.346825 0.000000 3.297767 2.183886 3.357429 2.216283 2.753089 1.107207 3.974311 3.464198 4.507191 4.196629 2.521083 4.430818 3.459571 2.350187 2.952409 2.513692 3.753930 1.779280 0.000000 2.194787 3.290385 3.498648 2.782024 3.983304 3.372643 1.108388 2.184610 2.884297 2.524617 4.176022 3.785903 4.347808 3.786853 2.570567 4.923497 4.456813 3.484641 4.446632 0.000000 2.194731 3.290012 2.781708 3.498608 3.371722 3.983337 1.108398 2.184604 2.884685 2.524753 4.175617 2.570557 3.786725 4.347783 3.785776 4.445856 3.482947 4.457544 4.923125 1.778221 0.000000 4.654859 2.798808 4.854571 4.853912 3.915190 3.914770 3.556891 2.145080 1.096670 5.621721 2.461071 5.147844 5.844537 5.844193 5.146272 4.664353 3.775041 3.774403 4.664181 3.916819 3.917079 0.000000 4.293330 3.547100 4.848214 4.847484 4.479287 4.478993 2.813988 2.148010 1.097485 4.997760 3.761743 4.916768 5.926109 5.925581 4.915052 5.468636 4.375514 4.375323 5.468464 2.878744 2.879489 1.866963 0.000000 2.3314013 1.5815734 1.5385898 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= 117 117 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3364 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.602527538678 -350.664548164503 -0.062020625825 -350.829209544128 -0.164661379625 -350.827483464582 0.001726079546 -350.835537769314 -0.008054304732 -350.835707174739 -0.000169405425 -350.835719392218 -0.000012217479 -350.835849905935 -0.000130513717 -350.835850215708 -0.000000309774 -350.835850212967 0.000000002741 -350.835850238970 -0.000000026003 -350.835850239998 -0.000000001028 -350.835850240254 -0.000000000257 -350.835850240258 -0.000000000004 -350.835850240255 0.000000000004 -350.835850240 15 3.493357325682e+02 -1.766102302373e+03 5.896923195597e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25719156. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43676135e-01 2.97683355e-02 -1.29995898e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000329611 -0.000857978 -0.000009092 -0.000834605 0.002689092 0.000033494 0.003801097 0.006522207 0.001791499 0.003828878 0.006543070 -0.001791009 -0.000458729 -0.006651563 0.005364775 -0.000422576 -0.006654303 -0.005410441 0.009784760 -0.000781586 -0.000037605 0.003588849 -0.007062805 -0.000040447 -0.010208486 -0.001985077 0.000005799 0.004190667 0.006067010 0.000005293 -0.005569050 -0.003795765 0.000005756 -0.000187333 0.005265731 0.004598491 0.006926515 0.000942390 -0.000872434 0.006892663 0.000946904 0.000860709 -0.000201986 0.005254786 -0.004573427 0.002118467 -0.007007275 -0.001204554 -0.005000469 -0.002060705 0.003086265 -0.005001558 -0.002059678 -0.003080995 0.002098693 -0.006990577 0.001212397 -0.001853558 0.005694835 -0.004398294 -0.001848073 0.005708910 0.004453629 -0.005570114 -0.005885563 -0.000002943 -0.006403662 0.006157940 0.000003137 0.010208486 0.004311913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -350.839899649552 -350.839913429284 -0.000013779733 -350.839913245418 0.000000183866 -350.839913655032 -0.000000409613 -350.839913662843 -0.000000007812 -350.839913666044 -0.000000003201 -350.839913666102 -0.000000000058 -350.839913666108 -0.000000000006 -350.839913666 8 3.488449851991e+02 -1.754970214550e+03 5.844319256292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25717929. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -9.898414 -9.895488 -9.895158 -9.887697 -9.885850 -9.885839 -9.885052 -9.885042 -9.872029 -0.773595 -0.686914 -0.672926 -0.657970 -0.595401 -0.539117 -0.531056 -0.492421 -0.440760 -0.419942 -0.412639 -0.405127 -0.367958 -0.345584 -0.338011 -0.328420 -0.327780 -0.322145 -0.313945 -0.296704 -0.290427 -0.252253 -0.249857 -0.243280 -0.198631 -0.010005 0.079153 0.108842 0.116741 0.117703 0.120786 0.124935 0.132929 0.134539 0.152478 0.158106 0.161390 0.170004 0.170982 0.182531 0.202832 0.207025 0.207954 0.230688 0.232270 0.243518 0.259115 0.276444 0.277386 0.288835 0.292997 0.311965 0.315489 0.315951 0.324900 0.330540 0.344283 0.363220 0.401429 0.413079 0.422667 0.442007 0.442217 0.459659 0.490120 0.493446 0.501625 0.511158 0.520171 0.523004 0.546248 0.573698 0.598310 0.644085 0.675627 0.709359 0.723074 0.773339 0.891162 0.920104 0.956966 0.980080 1.003604 1.006744 1.008545 1.055370 1.085759 1.086000 1.121628 1.142967 1.183171 1.199887 1.210432 1.219110 1.235888 1.254854 1.289644 1.421246 1.437313 1.632204 22.402682 22.541575 22.617451 22.623562 22.645567 22.675611 22.682271 22.727414 22.734240 15.956432 15.957764 15.959047 15.956717 15.957807 15.958945 15.957748 15.958779 15.955592 1.286489 1.489950 1.417627 1.385185 1.469043 1.367289 1.345919 1.318088 0.991171 0.998025 1.269416 0.918159 1.039336 1.016690 1.236673 1.165575 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-0.00038 -0.74518 2.09868 2.20111 -0.00664 0.16978 0.00344 0.39212 -1.19372 0.17403 0.16583 -0.00295 0.38537 0.00117 -0.05283 -0.08349 0.00603 0.11061 0.00005 0.20511 0.00115 1.98514 -0.21756 3.21143 -0.00015 0.79356 -0.63086 -0.00087 0.29664 -0.04937 -0.04377 0.00001 0.05242 0.03452 -0.00006 -0.08309 0.06944 0.02586 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 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 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 1.17435 0.81412 0.72265 0.57665 0.86436 0.88783 0.85266 0.06177 0.12541 0.02433 1.17432 0.81404 0.72112 0.65353 0.88016 0.88921 0.85061 0.13604 0.14173 0.04989 1.17432 0.81424 0.72300 0.62306 0.89899 0.86338 0.88570 0.19411 0.12445 0.14748 1.17432 0.81424 0.72300 0.62306 0.89904 0.86341 0.88562 0.19412 0.12459 0.14733 1.17432 0.81423 0.72367 0.62667 0.88240 0.87843 0.88437 0.15645 0.16515 0.15725 1.17432 0.81423 0.72367 0.62667 0.88247 0.87841 0.88433 0.15658 0.16511 0.15710 1.17428 0.81416 0.72285 0.66294 0.86651 0.88310 0.92203 0.12687 0.16654 0.24242 1.17450 0.81399 0.76179 0.32461 0.93262 0.87526 0.73147 -0.14201 -0.25800 0.15772 1.17437 0.81425 0.74090 0.65096 0.92711 0.92609 0.78362 0.14539 0.33310 0.32255 0.51838 0.28075 0.51738 0.26159 0.51624 0.26905 0.51628 0.27873 0.51628 0.27874 0.51624 0.26904 0.51603 0.27519 0.51612 0.25706 0.51612 0.25709 0.51603 0.27519 0.51154 0.27070 0.51153 0.27069 0.51389 0.26300 0.51346 0.26758 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 C C C C C C C C C H H H H H H H H H H H H H H -0.104116 -0.310661 -0.448718 -0.448734 -0.462938 -0.462867 -0.581698 0.628043 -0.818342 0.200865 0.221024 0.214705 0.204989 0.204976 0.214720 0.208773 0.226824 0.226793 0.208775 0.217759 0.217774 0.223101 0.218953 0.00000 3.34646225e-01 3.61352795e-02 -4.42710736e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8506 0.0918 -0.0001 0.8555 -56.9646 -54.0428 -57.2748 -0.1575 0.0003 0.0023 -0.8705 2.0513 -1.1808 -0.1575 0.0003 0.0023 0.0972 0.9356 0.0179 -3.2649 -1.1684 -0.0005 1.0368 2.2608 0.0021 -0.0013 -684.1079 -394.5570 -372.9180 -1.7186 0.0149 0.1172 -0.0092 0.0496 -0.0011 -170.8616 -194.7079 -128.4681 0.0164 0.0107 1.2499 0 -350.8399137 8.807E-9 6.918E-5 -0.647202,1.5250683,-0.8778663,-0.1170994,0.0002412,0.0016729 C01 [X(C9H14)] 0.3346462 0.0361353 -0.0000443 @ 0.000079980 0.000164664 -0.000000875 -0.000359985 -0.000048337 -0.000001339 0.000070599 -0.000031712 0.000017461 0.000069005 -0.000029913 -0.000017665 0.000053811 -0.000004800 0.000100057 0.000055394 -0.000006760 -0.000097940 0.000054454 -0.000107755 0.000003147 0.000145960 0.000028572 -0.000001077 -0.000109435 0.000008554 0.000001700 0.000026260 -0.000084440 0.000000055 0.000050393 0.000059494 -0.000000380 0.000014903 0.000013850 -0.000033986 -0.000081409 0.000017909 0.000071391 -0.000080693 0.000018184 -0.000069650 0.000016775 0.000012824 0.000032924 -0.000064697 0.000006575 -0.000017373 0.000094595 -0.000013521 -0.000027333 0.000093438 -0.000012743 0.000027691 -0.000064979 0.000007097 0.000015905 -0.000005220 -0.000012688 0.000031009 -0.000007146 -0.000011550 -0.000033499 -0.000019071 0.000060675 -0.000000577 -0.000032930 -0.000034180 0.000000354 108.0963 AuxInfo=1/0/N:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000137781 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4072.inp" -scrdir="/scratch/" chk=000137781-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 000137781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000340 0.000067 0.006967 0.002059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.280691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 470.8534144849 118 272 118 34 34 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 23 23 23 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 0 108.0963 AuxInfo=1/0/N:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620184 0.000000 1.553063 2.557468 0.000000 1.553062 2.557469 2.531527 0.000000 2.552949 1.558570 1.568055 2.976448 0.000000 2.552950 1.558578 2.976143 1.568056 2.527936 0.000000 1.551479 2.539344 2.527593 2.527575 2.971550 2.971841 0.000000 2.515043 1.524268 2.942464 2.942145 2.507089 2.507072 1.535191 0.000000 3.816206 2.542561 4.207886 4.207254 3.591908 3.591610 2.554646 1.356584 0.000000 1.107404 3.727569 2.192374 2.192372 3.519231 3.519231 2.191838 3.481716 4.698333 0.000000 3.726440 1.106300 3.524693 3.524695 2.200670 2.200681 3.498944 2.173165 2.666100 4.833800 0.000000 2.188255 3.306931 1.106829 3.496049 2.214472 3.985636 2.776733 3.345894 4.441444 2.514328 4.202262 0.000000 2.186633 3.314841 1.106931 2.778722 2.215713 3.375496 3.491733 3.951330 5.250953 2.512729 4.215773 1.777003 0.000000 2.186664 3.315175 2.779008 1.106926 3.376376 2.215704 3.491732 3.951255 5.250589 2.512580 4.216139 3.782414 2.566356 0.000000 2.188220 3.306581 3.496034 1.106831 3.985689 2.214468 2.776408 3.344979 4.439925 2.514479 4.201875 4.344111 3.782318 1.777011 0.000000 3.298123 2.183923 2.216279 3.358338 1.107204 2.753400 3.974278 3.464239 4.507340 4.197017 2.520929 2.952104 2.350184 3.461239 4.431591 0.000000 3.313100 2.192320 2.217054 3.989950 1.105549 3.494381 3.382729 2.776761 3.553320 4.209075 2.515868 2.350695 2.942255 4.451385 4.940372 1.779273 0.000000 3.313444 2.192360 3.989886 2.217060 3.494389 1.105545 3.383596 2.777026 3.553053 4.209453 2.515732 4.940695 4.450630 2.941949 2.350702 3.754041 4.346826 0.000000 3.297768 2.183886 3.357429 2.216284 2.753089 1.107207 3.974311 3.464198 4.507191 4.196629 2.521083 4.430819 3.459571 2.350187 2.952409 2.513693 3.753930 1.779280 0.000000 2.194786 3.290385 3.498647 2.782024 3.983303 3.372642 1.108387 2.184610 2.884297 2.524616 4.176022 3.785903 4.347807 3.786852 2.570567 4.923496 4.456812 3.484641 4.446632 0.000000 2.194731 3.290012 2.781708 3.498608 3.371721 3.983336 1.108398 2.184604 2.884686 2.524753 4.175618 2.570558 3.786726 4.347782 3.785776 4.445856 3.482947 4.457544 4.923125 1.778221 0.000000 4.654860 2.798808 4.854571 4.853912 3.915190 3.914770 3.556891 2.145080 1.096669 5.621721 2.461072 5.147845 5.844538 5.844193 5.146272 4.664353 3.775042 3.774403 4.664182 3.916819 3.917079 0.000000 4.293330 3.547100 4.848213 4.847483 4.479287 4.478992 2.813988 2.148010 1.097485 4.997759 3.761744 4.916768 5.926110 5.925580 4.915052 5.468636 4.375514 4.375323 5.468464 2.878744 2.879489 1.866963 0.000000 C9H14 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 0 108.0963 AuxInfo=1/0/N:9,3,4,5,6,7,8,1,2/E:(2,3)(4,5)/CRV:1.3,7.3/rA:23CCCCCCCC3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2s3;s2s4;s1;s2s7;s8;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3314016 1.5815737 1.5385899 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= 3403 NPrTT= 16884 LenC2= 3364 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.50D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -350.623398139519 -350.680359716512 -0.056961576994 -350.834467515991 -0.154107799478 -350.831834107378 0.002633408613 -350.839663093454 -0.007828986076 -350.839839881818 -0.000176788364 -350.839852387227 -0.000012505409 -350.839907723065 -0.000055335838 -350.839908030512 -0.000000307447 -350.839908026588 0.000000003924 -350.839908055380 -0.000000028792 -350.839908056717 -0.000000001337 -350.839908056961 -0.000000000244 -350.839908056959 0.000000000002 -350.839908056957 0.000000000002 -350.839908057 15 3.488450158286e+02 -1.754970301649e+03 5.844319632785e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25718129. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25723040. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.97D-15 1.39D-09 XBig12= 1.33D+02 8.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.97D-15 1.39D-09 XBig12= 2.28D+01 1.73D+00. 69 vectors produced by pass 2 Test12= 3.97D-15 1.39D-09 XBig12= 8.98D-02 5.14D-02. 69 vectors produced by pass 3 Test12= 3.97D-15 1.39D-09 XBig12= 1.62D-05 8.35D-04. 31 vectors produced by pass 4 Test12= 3.97D-15 1.39D-09 XBig12= 2.93D-09 9.84D-06. 3 vectors produced by pass 5 Test12= 3.97D-15 1.39D-09 XBig12= 9.34D-14 4.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.425 -0.244 84.267 0.002 -0.001 77.464 177.345 -0.690 135.200 0.008 -0.004 121.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655S 2017-07-11T20:52:30.000+02:00 -9.89841 -9.89549 -9.89516 -9.88770 -9.88585 -9.88584 -9.88505 -9.88504 -9.87203 -0.77359 -0.68691 -0.67293 -0.65797 -0.59540 -0.53912 -0.53106 -0.49242 -0.44076 -0.41994 -0.41264 -0.40513 -0.36796 -0.34558 -0.33801 -0.32842 -0.32778 -0.32215 -0.31394 -0.29670 -0.29043 -0.25225 -0.24986 -0.24328 -0.19863 -0.01001 0.07915 0.10884 0.11674 0.11770 0.12079 0.12494 0.13293 0.13454 0.15248 0.15811 0.16139 0.17000 0.17098 0.18253 0.20283 0.20703 0.20795 0.23069 0.23227 0.24352 0.25912 0.27644 0.27739 0.28884 0.29300 0.31197 0.31549 0.31595 0.32490 0.33054 0.34428 0.36322 0.40143 0.41308 0.42267 0.44201 0.44222 0.45966 0.49012 0.49345 0.50163 0.51116 0.52017 0.52300 0.54625 0.57370 0.59831 0.64409 0.67563 0.70936 0.72308 0.77334 0.89116 0.92010 0.95697 0.98008 1.00360 1.00674 1.00855 1.05537 1.08576 1.08600 1.12163 1.14297 1.18317 1.19989 1.21043 1.21911 1.23589 1.25485 1.28964 1.42125 1.43731 1.63220 22.40268 22.54158 22.61745 22.62356 22.64557 22.67561 22.68227 22.72741 22.73424 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 C C C C C C C C C H H H H H H H H H H H H H H -0.104095 -0.310678 -0.448728 -0.448744 -0.462926 -0.462857 -0.581694 0.628056 -0.818340 0.200859 0.221027 0.214705 0.204989 0.204976 0.214721 0.208771 0.226820 0.226790 0.208773 0.217755 0.217768 0.223101 0.218952 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 0.096764 -0.089651 -0.029035 -0.029047 -0.027335 -0.027294 -0.146171 0.628056 -0.376287 0.00000 -3.34420483e-01 3.80264272e-02 -1.26370199e-06 1.05425254e+02 -2.44193144e-01 8.42671116e+01 2.35513594e-03 -1.28713887e-03 7.74641547e+01 -30.6150 -0.0006 0.0003 0.0005 6.4207 16.8687 54.6132 152.8343 254.6503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.6352 152.8016 254.6178 330.4745 338.3408 367.7274 468.9683 472.4349 558.4351 607.7795 718.2195 738.1175 792.4503 794.8296 815.2189 849.0996 859.7504 900.0567 926.8841 928.8815 954.4291 963.1361 993.3085 1056.6109 1059.8135 1077.4539 1099.3463 1128.2742 1132.7200 1153.6648 1222.3198 1225.9510 1229.5510 1275.3806 1281.0075 1293.5205 1294.7180 1309.4325 1323.6053 1334.5595 1345.6962 1348.7200 1433.0969 1449.8825 1461.4411 1472.5371 1475.6406 1492.5875 1668.9756 2968.4877 2974.6308 2976.0887 2989.5146 2992.3400 3013.6230 3019.2694 3023.0925 3025.8842 3028.8908 3052.4613 3058.7714 3078.9529 3179.0260 2.2958 2.0909 1.7026 1.9540 2.3924 2.2390 3.6713 4.3197 2.0749 5.8195 1.1649 3.9090 1.2749 2.7052 1.8126 1.8408 2.5237 1.5174 2.4421 1.3901 2.0117 2.9185 1.8346 2.3093 1.8451 2.0585 1.6243 1.1761 1.1057 1.0286 1.2385 1.4409 1.2142 1.5381 1.7959 1.7633 1.4879 1.3023 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