Gaussian 09 GINC-KIMIK2076 CBGUSER 000069420 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30233.inp" -scrdir="/scratch/" chk=000069420.chk nprocshared=4 mem=3GB #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 000069420 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 27 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.4209 0.9724 1.4205 0.9724 1.5304 1.5313 1.097 1.0971 1.531 1.0966 1.0966 1.5278 1.0971 1.0971 1.5315 1.0967 1.0968 1.523 1.0971 1.097 1.5238 1.0972 1.0972 1.0943 1.0946 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 107.5757 107.545 113.4156 109.4157 109.0633 108.9286 109.0522 106.7497 111.2096 109.5856 109.3986 109.7242 109.6404 107.1945 113.4362 108.9049 109.0705 109.3988 109.0614 106.7525 111.2626 109.7068 109.5857 109.5672 109.4169 107.2122 111.5226 110.0714 110.1517 109.6579 109.3825 105.897 112.217 110.1182 110.0141 109.2719 109.2227 105.7886 108.8663 108.0875 108.6684 111.0534 111.5832 108.4912 109.9585 108.4915 107.9787 111.2982 110.7758 108.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 23 24 8 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 -61.0735 178.1976 60.6474 59.9931 -61.9391 -179.0365 178.7355 -59.7765 57.4779 56.9018 178.3898 -64.3558 -59.5278 61.9602 179.2146 176.9487 -60.9712 55.1812 -60.9462 61.1339 177.2863 55.2059 177.286 -66.5617 -178.8237 59.7692 -57.6869 59.7692 -61.6378 -179.0939 -57.7077 -179.1148 63.4291 178.353 -59.7027 56.7028 56.5479 178.4922 -65.1022 -59.8744 62.0699 178.4754 178.645 -59.3967 56.8234 -59.8664 62.0918 178.3119 57.4094 179.3677 -64.4123 -179.354 -60.4657 60.7155 58.4632 177.3515 -61.4674 -57.2593 61.629 -177.1898 179.5292 -60.2232 60.2546 57.0898 177.3375 -62.1848 -58.1985 62.0491 -177.4731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4125 LenP2D= 13893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.42D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00351 0.00356 0.00365 0.00385 0.00441 0.00458 0.01021 0.01419 0.03467 0.03469 0.03473 0.03487 0.03577 0.03596 0.04808 0.04809 0.04811 0.04818 0.04861 0.04884 0.04916 0.05473 0.05768 0.05947 0.08345 0.08351 0.08421 0.08426 0.08430 0.08442 0.11803 0.11969 0.12205 0.12257 0.12266 0.12272 0.12279 0.12311 0.14004 0.14123 0.16000 0.16358 0.21777 0.21896 0.21906 0.21912 0.21957 0.22056 0.22420 0.23546 0.29041 0.29317 0.29369 0.29453 0.30038 0.30122 0.30447 0.33729 0.33987 0.33998 0.34001 0.34003 0.34008 0.34013 0.34018 0.34045 0.34047 0.34061 0.34072 0.34279 0.34318 0.34495 0.34605 0.38937 0.42389 0.52848 0.52894 RFO step: Lambda=-4.46006570D-07. 1 2 3 0.00120544 0.00000290 0.00000000 0.00000303 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.78385 1.87251 2.78388 1.87252 2.91989 2.92049 2.09736 2.09773 2.92031 2.09750 2.09785 2.92195 2.09745 2.09828 2.92160 2.09763 2.09842 2.90851 2.10015 2.09290 2.90859 2.09292 2.10017 2.08537 2.10246 2.10242 2.08536 1.89548 1.89537 1.97496 1.90850 1.90764 1.90693 1.90746 1.85447 1.97548 1.90860 1.90733 1.90693 1.90744 1.85412 1.97389 1.90665 1.90563 1.90720 1.91266 1.85396 1.97425 1.90662 1.90566 1.90736 1.91255 1.85350 1.96529 1.90680 1.92012 1.90904 1.89678 1.86299 1.96494 1.92042 1.90684 1.89683 1.90897 1.86303 1.96953 1.81705 1.93326 1.93030 1.92219 1.88757 1.96981 1.93299 1.81711 1.92219 1.93015 1.88764 -1.04580 -3.13965 1.11844 1.03956 -1.12468 3.13342 -3.14044 -1.01012 1.01270 1.01286 -3.14001 -1.11718 -1.01050 1.11981 -3.14055 -3.13847 -1.01031 1.01028 -1.00771 1.12045 3.14104 1.01467 -3.14035 -1.11976 3.14084 1.01226 -1.00779 1.00959 -1.11899 -3.13904 -1.01236 -3.14095 1.12219 -3.14004 -1.01521 1.02452 1.01528 3.14012 -1.10334 -1.00955 1.11529 -3.12817 3.14124 -1.02329 1.01669 -1.01378 1.10488 -3.13832 1.01054 3.12919 -1.11401 -3.10646 -1.07904 1.00639 1.05316 3.08059 -1.11717 -0.97462 1.05281 3.13824 3.10682 -1.00619 1.07924 0.97478 -3.13823 -1.05280 -1.05303 1.11714 -3.08061 0.00010 -0.00012 0.00009 -0.00011 0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00004 -0.00002 0.00003 0.00005 0.00003 0.00002 0.00002 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00011 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00011 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00006 0.00007 -0.00005 -0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00044 0.00002 0.00051 0.00003 -0.00007 -0.00001 -0.00004 -0.00005 -0.00009 -0.00001 -0.00002 0.00010 -0.00006 -0.00006 0.00004 -0.00002 -0.00003 -0.00016 -0.00008 -0.00009 -0.00014 -0.00010 -0.00009 -0.00010 -0.00012 -0.00014 -0.00010 -0.00031 -0.00032 0.00008 0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00014 0.00000 -0.00006 0.00004 -0.00003 -0.00010 0.00013 -0.00006 0.00001 -0.00002 -0.00007 0.00000 0.00011 0.00005 -0.00001 0.00001 -0.00007 -0.00010 0.00002 -0.00008 -0.00011 -0.00001 0.00015 0.00002 -0.00005 -0.00005 -0.00003 0.00017 -0.00003 -0.00001 -0.00006 -0.00014 -0.00020 0.00010 0.00020 0.00008 -0.00004 -0.00023 -0.00016 0.00020 0.00009 0.00013 0.00138 0.00138 0.00145 -0.00088 -0.00093 -0.00089 0.00020 0.00035 0.00019 0.00020 0.00035 0.00019 0.00022 0.00037 0.00021 0.00113 0.00114 0.00112 0.00118 0.00120 0.00117 0.00111 0.00113 0.00111 -0.00020 -0.00033 -0.00022 -0.00033 -0.00045 -0.00035 -0.00021 -0.00033 -0.00023 0.00085 0.00080 0.00071 0.00085 0.00080 0.00072 0.00090 0.00085 0.00076 0.00001 0.00016 0.00011 0.00015 0.00030 0.00025 0.00000 0.00014 0.00009 -0.00052 -0.00067 -0.00037 -0.00044 -0.00058 -0.00028 -0.00054 -0.00068 -0.00038 0.00058 0.00040 0.00074 0.00055 0.00037 0.00072 0.00049 0.00030 0.00065 0.00027 -0.00019 0.00025 -0.00017 0.00007 -0.00006 0.00005 0.00007 0.00003 -0.00006 -0.00001 -0.00003 0.00005 0.00006 0.00021 -0.00009 -0.00004 0.00004 0.00017 0.00010 0.00001 0.00009 0.00018 0.00005 -0.00004 -0.00002 0.00006 0.00058 0.00059 -0.00013 0.00004 -0.00003 0.00003 0.00003 0.00009 -0.00045 -0.00010 0.00020 0.00004 0.00004 0.00032 -0.00010 0.00005 0.00015 -0.00012 -0.00014 0.00018 -0.00030 0.00010 0.00012 -0.00027 -0.00006 0.00047 0.00023 -0.00003 0.00010 0.00012 -0.00026 -0.00020 0.00047 -0.00010 -0.00008 -0.00025 0.00016 -0.00024 0.00006 0.00032 -0.00025 0.00001 -0.00008 -0.00004 -0.00008 -0.00012 0.00026 -0.00011 0.00011 -0.00004 0.00515 0.00491 0.00490 -0.00352 -0.00323 -0.00327 -0.00072 -0.00105 -0.00061 -0.00069 -0.00102 -0.00058 -0.00080 -0.00112 -0.00068 -0.00117 -0.00135 -0.00103 -0.00119 -0.00138 -0.00105 -0.00106 -0.00124 -0.00092 -0.00038 0.00010 -0.00058 0.00002 0.00050 -0.00018 -0.00041 0.00008 -0.00060 -0.00014 0.00016 -0.00004 -0.00005 0.00025 0.00005 -0.00012 0.00018 -0.00002 -0.00064 -0.00071 -0.00110 -0.00091 -0.00098 -0.00138 -0.00054 -0.00061 -0.00101 -0.00046 -0.00002 -0.00012 -0.00066 -0.00023 -0.00033 -0.00035 0.00009 -0.00002 0.00048 0.00018 0.00013 0.00047 0.00017 0.00012 0.00080 0.00051 0.00045 0.00071 -0.00016 0.00076 -0.00015 0.00000 -0.00007 0.00001 0.00002 -0.00007 -0.00007 -0.00003 0.00006 -0.00001 0.00000 0.00025 -0.00011 -0.00006 -0.00012 0.00009 0.00000 -0.00013 0.00000 0.00009 -0.00005 -0.00016 -0.00015 -0.00004 0.00027 0.00027 -0.00006 0.00006 -0.00005 -0.00002 0.00001 0.00006 -0.00031 -0.00010 0.00014 0.00009 0.00001 0.00021 0.00003 -0.00001 0.00016 -0.00014 -0.00021 0.00019 -0.00019 0.00015 0.00011 -0.00027 -0.00013 0.00036 0.00025 -0.00010 0.00000 0.00012 -0.00011 -0.00018 0.00043 -0.00015 -0.00011 -0.00008 0.00013 -0.00024 0.00001 0.00018 -0.00045 0.00011 0.00012 0.00004 -0.00012 -0.00035 0.00011 0.00009 0.00019 0.00009 0.00653 0.00628 0.00635 -0.00440 -0.00416 -0.00416 -0.00052 -0.00069 -0.00041 -0.00050 -0.00067 -0.00039 -0.00058 -0.00075 -0.00047 -0.00004 -0.00021 0.00010 -0.00001 -0.00018 0.00012 0.00005 -0.00012 0.00019 -0.00059 -0.00022 -0.00080 -0.00031 0.00005 -0.00053 -0.00062 -0.00026 -0.00083 0.00071 0.00095 0.00067 0.00080 0.00105 0.00077 0.00078 0.00102 0.00074 -0.00063 -0.00055 -0.00100 -0.00076 -0.00068 -0.00113 -0.00055 -0.00047 -0.00091 -0.00098 -0.00068 -0.00049 -0.00110 -0.00080 -0.00061 -0.00089 -0.00059 -0.00040 0.00106 0.00058 0.00087 0.00102 0.00054 0.00084 0.00129 0.00081 0.00110 2.78456 1.87235 2.78464 1.87237 2.91989 2.92042 2.09737 2.09775 2.92024 2.09743 2.09783 2.92202 2.09744 2.09828 2.92185 2.09752 2.09835 2.90839 2.10024 2.09291 2.90845 2.09291 2.10026 2.08532 2.10230 2.10227 2.08531 1.89575 1.89564 1.97490 1.90857 1.90759 1.90691 1.90747 1.85453 1.97517 1.90851 1.90746 1.90702 1.90745 1.85433 1.97392 1.90664 1.90578 1.90705 1.91245 1.85414 1.97405 1.90677 1.90577 1.90709 1.91242 1.85387 1.96554 1.90670 1.92011 1.90916 1.89668 1.86281 1.96537 1.92027 1.90673 1.89675 1.90910 1.86278 1.96953 1.81723 1.93281 1.93040 1.92231 1.88761 1.96969 1.93264 1.81722 1.92228 1.93035 1.88774 -1.03928 -3.13336 1.12479 1.03516 -1.12884 3.12926 -3.14096 -1.01082 1.01229 1.01236 -3.14068 -1.11758 -1.01108 1.11906 -3.14102 -3.13851 -1.01052 1.01038 -1.00772 1.12027 3.14117 1.01473 -3.14046 -1.11957 3.14025 1.01203 -1.00860 1.00928 -1.11894 -3.13957 -1.01298 -3.14120 1.12135 -3.13933 -1.01426 1.02520 1.01609 3.14116 -1.10257 -1.00877 1.11631 -3.12742 3.14061 -1.02384 1.01569 -1.01454 1.10420 -3.13945 1.00999 3.12873 -1.11492 -3.10744 -1.07972 1.00591 1.05206 3.07978 -1.11777 -0.97550 1.05222 3.13784 3.10788 -1.00561 1.08011 0.97580 -3.13769 -1.05196 -1.05174 1.11795 -3.07951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000032 0.006113 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213029e-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 R25 R26 R27 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 9 27 10 28 4 5 11 12 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 1.4731 0.9909 1.4732 0.9909 1.5451 1.5455 1.1099 1.1101 1.5454 1.11 1.1101 1.5462 1.1099 1.1104 1.546 1.11 1.1104 1.5391 1.1114 1.1075 1.5392 1.1075 1.1114 1.1035 1.1126 1.1126 1.1035 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 4 4 4 5 5 11 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 1 1 1 7 7 23 2 2 2 8 8 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 108.6032 108.5967 113.1569 109.3491 109.2996 109.259 109.2894 106.2535 113.1868 109.355 109.2818 109.2591 109.2884 106.2333 113.0958 109.2431 109.1843 109.2743 109.5875 106.2238 113.1159 109.2412 109.1864 109.2836 109.5809 106.198 112.6026 109.2515 110.0145 109.3799 108.6777 106.7413 112.583 110.0319 109.2539 108.6802 109.3759 106.7436 112.8456 104.1093 110.7678 110.5979 110.1331 108.1499 112.8616 110.7521 104.1128 110.1331 110.5895 108.1541 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 23 24 8 25 26 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 -59.9201 -179.8887 64.082 59.5625 -64.4394 179.5316 -179.934 -57.8759 58.0234 58.0328 -179.9091 -64.0099 -57.8975 64.1606 -179.9402 -179.8213 -57.8864 57.8849 -57.7376 64.1972 179.9685 58.1366 -179.9286 -64.1573 179.957 57.9981 -57.7423 57.8454 -64.1136 -179.854 -58.004 -179.963 64.2966 -179.9113 -58.1673 58.7009 58.1714 179.9154 -63.2165 -57.8428 63.9011 -179.2307 179.9796 -58.6303 58.2521 -58.0852 63.305 -179.8127 57.8995 179.2897 -63.828 -177.9872 -61.8242 57.6621 60.3417 176.5047 -64.0089 -55.8413 60.3216 179.808 178.0078 -57.6505 61.8358 55.8509 -179.8073 -60.321 -60.3341 64.0077 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.192076 0.000000 4.952287 6.263131 0.000000 6.281451 4.939698 1.530412 0.000000 3.757162 7.498017 1.531329 2.559254 0.000000 7.478298 3.778243 2.526117 1.530951 3.908096 0.000000 2.395424 8.806937 2.557360 3.926271 1.527785 5.083102 0.000000 8.789971 2.411947 3.887674 2.527805 5.086457 1.531488 6.412040 0.000000 1.420927 10.020041 3.902174 5.081081 2.522075 6.395094 1.522985 7.608503 0.000000 10.014084 1.420458 5.061886 3.891122 6.406432 2.536219 7.619094 1.523842 8.913769 0.000000 5.088589 6.421659 1.097038 2.159136 2.153686 2.737180 2.802348 4.158026 4.195253 5.153973 0.000000 5.062815 6.454537 1.097138 2.154690 2.155351 2.752754 2.759871 4.178343 4.186039 5.191843 1.760949 0.000000 6.463917 5.074353 2.160961 1.096574 2.804138 2.163203 4.209067 2.766406 5.209133 4.191000 3.065056 2.495295 0.000000 6.469844 5.048109 2.158610 1.096627 2.783456 2.162175 4.225366 2.748706 5.197467 4.164484 2.513687 3.060423 1.765231 0.000000 4.038242 7.588688 2.153415 2.803526 1.097084 4.203877 2.156648 5.218845 2.732895 6.588199 2.478641 3.056575 3.163871 2.579813 0.000000 4.056242 7.576525 2.155551 2.761218 1.097092 4.191360 2.152328 5.195163 2.754076 6.587977 3.056874 2.519585 2.556643 3.063903 1.760980 0.000000 7.562386 4.079638 2.764498 2.163047 4.202358 1.096660 5.198463 2.161736 6.582576 2.778434 3.072742 2.536251 2.505116 3.068380 4.739526 4.400042 0.000000 7.548806 4.069334 2.746065 2.161579 4.175924 1.096766 5.193353 2.159893 6.557945 2.756863 2.499244 3.074716 3.068087 2.513940 4.362013 4.704885 1.765614 0.000000 2.636626 8.950687 2.809274 4.217265 2.165228 5.215863 1.097098 6.599458 2.155753 7.718727 3.166988 2.562314 4.383191 4.756414 3.067822 2.501084 5.097988 5.402327 0.000000 2.622973 8.945369 2.787481 4.234314 2.166210 5.205764 1.097048 6.603876 2.152202 7.699154 2.585149 3.061469 4.756611 4.458173 2.527361 3.065418 5.367213 5.082783 1.751136 0.000000 8.945676 2.640755 4.195778 2.769852 5.235092 2.169182 6.612066 1.097233 7.717924 2.151677 4.710094 4.384665 2.555335 3.086850 5.439561 5.110817 2.512691 3.071081 6.730838 6.972421 0.000000 8.913799 2.648535 4.168379 2.747917 5.191398 2.167842 6.589141 1.097209 7.673835 2.151030 4.350545 4.703841 3.080363 2.512115 5.090537 5.347562 3.071273 2.524266 6.946452 6.742314 1.750120 0.000000 2.044972 10.114412 4.208425 5.238882 2.786641 6.602954 2.171233 7.725389 1.094259 9.068081 4.382330 4.732630 5.449084 5.123988 2.544578 3.126998 6.958618 6.693643 3.072474 2.511697 7.891177 7.635111 0.000000 2.052518 10.133217 4.235598 5.237973 2.796707 6.624728 2.178082 7.735286 1.094583 9.099067 4.765572 4.434159 5.134449 5.401268 3.097868 2.578215 6.763998 6.956223 2.522784 3.074711 7.689018 7.831682 1.776309 0.000000 10.107438 2.050034 5.216444 4.214074 6.610429 2.804813 7.734060 2.175431 9.069311 1.094766 5.074612 5.414527 4.752052 4.384054 6.722734 6.960668 3.149919 2.575998 7.889631 7.658676 3.072257 2.516743 9.169114 9.379624 0.000000 10.126793 2.043268 5.229528 4.219642 6.636076 2.796990 7.744709 2.168586 9.097934 1.094357 5.381529 5.126739 4.416421 4.733242 6.985405 6.768804 2.590984 3.112796 7.688772 7.855869 2.510480 3.066942 9.377201 9.249952 1.773728 0.000000 0.972399 11.250566 5.026174 6.397679 3.968853 7.517226 2.552431 8.867509 1.949116 10.041991 5.241405 4.924471 6.509317 6.741436 4.480039 4.162587 7.460252 7.643984 2.366357 2.890707 8.973561 9.106948 2.844118 2.292636 10.179758 10.049862 0.000000 11.230207 0.972387 6.368039 4.991141 7.512856 3.986220 8.872015 2.563683 10.017241 1.948332 6.475295 6.716858 5.190308 4.885248 7.461905 7.627464 4.515347 4.185421 9.131951 8.982328 2.897139 2.374778 10.006158 10.156278 2.297576 2.842742 11.371481 0.000000 8.9819044 0.2498036 0.2463201 -9.88863 -9.88778 -9.88774 -9.88726 -9.88639 -0.93890 -0.93881 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2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85956 0.94399 0.88842 1.15793 1.17075 1.14010 0.40560 0.37534 0.34446 1.13228 0.85955 0.94418 0.88862 1.15283 1.14677 1.16881 0.40500 0.35029 0.37068 1.17427 0.81420 0.72524 0.60301 0.86671 0.88422 0.92232 0.04212 0.14248 0.21089 1.17427 0.81420 0.72551 0.60276 0.86690 0.88386 0.92303 0.04434 0.13807 0.21604 1.17425 0.81422 0.72405 0.60494 0.86676 0.88714 0.92318 0.04430 0.14591 0.19878 1.17426 0.81423 0.72434 0.60579 0.86562 0.88591 0.92409 0.04656 0.14076 0.20238 1.17426 0.81418 0.72838 0.59539 0.87204 0.88584 0.92357 0.06732 0.15152 0.20555 1.17427 0.81418 0.72798 0.59679 0.87158 0.88388 0.92433 0.06637 0.15263 0.20628 1.17435 0.81421 0.74486 0.58694 0.77558 0.86493 0.97294 0.05872 0.09011 0.26415 1.17434 0.81421 0.74449 0.58628 0.77642 0.86635 0.97130 0.05869 0.09466 0.26011 0.51909 0.27940 0.51918 0.28348 0.51897 0.27686 0.51912 0.28154 0.51866 0.28144 0.51904 0.28445 0.51861 0.27733 0.51885 0.28280 0.51922 0.28965 0.51595 0.25880 0.51614 0.25790 0.51939 0.29034 0.52113 0.25972 0.52372 0.28868 0.52373 0.28993 0.52127 0.26057 0.50035 0.16738 0.50039 0.16759 0.0609 -0.1516 -0.0604 0.1742 -98.6907 -62.1813 -60.1090 1.2069 -16.2628 -3.3198 -25.0304 11.4791 13.5513 1.2069 -16.2628 -3.3198 5.4242 -0.1072 -0.0044 -1.7926 -4.8461 -3.1160 1.0093 0.0172 0.0899 0.2419 -6891.2793 -210.6614 -115.1517 100.6027 -530.6039 14.5577 -0.9311 5.2219 -0.4562 -800.7766 -765.9747 -46.1810 -102.3631 -6.7792 7.5146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.491827 0.000000 5.088948 6.428689 0.000000 6.428338 5.089261 1.545139 0.000000 3.882397 7.668627 1.545457 2.579536 0.000000 7.668676 3.882228 2.579901 1.545361 3.962198 0.000000 2.509909 8.993995 2.579540 3.962052 1.546231 5.159440 0.000000 8.993778 2.510187 3.962297 2.579603 5.159138 1.546044 6.505273 0.000000 1.473149 10.235484 3.950863 5.146442 2.566909 6.493427 1.539117 7.726041 0.000000 10.235114 1.473165 5.146391 3.950683 6.493032 2.566495 7.725928 1.539157 9.044389 0.000000 5.204828 6.613012 1.109873 2.180746 2.179857 2.810060 2.805439 4.252224 4.239260 5.265647 0.000000 5.224140 6.598189 1.110068 2.180249 2.180396 2.808299 2.809127 4.250310 4.240986 5.263544 1.775876 0.000000 6.612428 5.206147 2.180879 1.109950 2.808447 2.179831 4.251884 2.806494 5.264701 4.239547 3.096487 2.536887 0.000000 6.597641 5.223875 2.180068 1.110135 2.808525 2.180348 4.249616 2.808273 5.264007 4.240721 2.535504 3.095703 1.775755 0.000000 4.157872 7.757311 2.179686 2.806840 1.109921 4.249231 2.180770 5.275841 2.795924 6.672355 2.535029 3.095302 3.129940 2.578339 0.000000 4.181925 7.744443 2.179253 2.806077 1.110364 4.247704 2.185153 5.274027 2.798430 6.670409 3.094706 2.534662 2.577313 3.130597 1.775805 0.000000 7.758451 4.157354 2.808205 2.179648 4.249445 1.110016 5.277430 2.180796 6.673134 2.794913 3.133814 2.579203 2.534436 3.095348 4.783177 4.439244 0.000000 7.743804 4.181677 2.805501 2.179248 4.248029 1.110435 5.273521 2.184957 6.670885 2.798285 2.578084 3.128037 3.094785 2.535611 4.440861 4.780763 1.775637 0.000000 2.771868 9.117519 2.809483 4.251526 2.181538 5.278861 1.111353 6.686141 2.176966 7.806046 3.130799 2.581280 4.446018 4.785849 3.096944 2.539739 5.160484 5.453648 0.000000 2.724739 9.141581 2.824070 4.263909 2.188524 5.294271 1.107516 6.700330 2.165005 7.821745 2.594944 3.149458 4.797894 4.453461 2.539629 3.103696 5.474652 5.173025 1.780671 0.000000 9.141921 2.725197 4.264801 2.823946 5.293600 2.188589 6.700968 1.107524 7.821669 2.165079 4.798781 4.456120 2.595848 3.147381 5.471302 5.173157 2.540504 3.103728 6.825649 7.066257 0.000000 9.117032 2.772086 4.251564 2.810345 5.279208 2.181413 6.685724 1.111364 7.806622 2.176958 4.444696 4.786280 3.133526 2.581197 5.159536 5.456320 3.097005 2.539055 7.039533 6.823186 1.780712 0.000000 2.044634 10.351788 4.275751 5.312431 2.840912 6.715185 2.186714 7.853881 1.103529 9.219228 4.456910 4.806683 5.498176 5.196161 2.618009 3.177077 7.064372 6.830520 3.098428 2.510425 7.997413 7.777303 0.000000 2.137825 10.301532 4.248615 5.272354 2.804563 6.681125 2.187580 7.812188 1.112572 9.182196 4.783540 4.444389 5.153564 5.449667 3.125201 2.576274 6.806188 7.031666 2.545274 3.093130 7.749410 7.935313 1.794574 0.000000 10.300631 2.137629 5.271732 4.248532 6.680996 2.804009 7.811491 2.187603 9.182310 1.112555 5.153976 5.447544 4.783878 4.445038 6.806848 7.031432 3.123575 2.575907 7.932932 7.748919 3.093174 2.545239 9.314111 9.449982 0.000000 10.351585 2.044690 5.312456 4.274963 6.714200 2.840426 7.854047 2.186638 9.218745 1.103523 5.500322 5.195832 4.455862 4.805875 7.062993 6.828241 2.616785 3.177265 7.777059 7.998952 2.510371 3.098351 9.519137 9.312487 1.794602 0.000000 0.990888 11.588362 5.192881 6.592512 4.134383 7.745519 2.693584 9.118243 2.020735 10.298000 5.364361 5.114776 6.726603 6.918528 4.637576 4.346329 7.692774 7.858917 2.537135 3.001972 9.230699 9.358234 2.876448 2.424642 10.391830 10.308575 0.000000 11.585602 0.990892 6.590472 5.190747 7.742998 4.132405 9.115725 2.691159 10.295806 2.020674 6.724768 6.916779 5.362845 5.111998 7.689136 7.857404 4.635523 4.345310 9.356052 9.227287 2.998248 2.534497 10.306185 10.390514 2.426595 2.876430 11.765115 0.000000 8.9987418 0.2394651 0.2363032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 4656 NPrTT= 22842 LenC2= 4098 LenP2D= 13760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.51D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.154800792862 -465.240306519228 -0.085505726366 -465.444410667091 -0.204104147863 -465.450222780569 -0.005812113478 -465.453320684428 -0.003097903859 -465.453327261997 -0.000006577569 -465.453329494153 -0.000002232157 -465.453610904395 -0.000281410242 -465.453610982174 -0.000000077779 -465.453610981103 0.000000001071 -465.453610986661 -0.000000005559 -465.453610986752 -0.000000000091 -465.453610986769 -0.000000000017 -465.453610987 13 4.637593848910e+02 -2.127711272779e+03 6.775716677990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.39490619e-02 -5.96588198e-02 -2.37519025e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 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 0.032785939 0.006956428 0.015560517 -0.031108007 -0.006523941 -0.015477666 0.003212417 -0.004460223 -0.000702109 0.003187418 0.009120070 0.000734361 -0.003817668 0.003765375 -0.001612733 -0.001913894 -0.010953609 0.000863154 -0.008287108 -0.008055092 0.003299813 0.004078552 0.008917691 -0.002106994 -0.013811242 -0.000322712 -0.001581762 0.014867460 0.003536571 0.000864525 -0.000473247 0.005343939 0.006007416 -0.000019687 0.005687703 -0.006014459 -0.000390337 -0.005118227 -0.005984874 -0.000593115 -0.005618680 0.005838921 0.000495261 -0.005250234 0.006126206 -0.000525224 -0.006199163 -0.005896161 0.000232333 0.005176469 -0.005684003 0.000879001 0.005519176 0.005982222 -0.000046902 0.003957462 -0.008401891 0.001851974 0.002898866 0.006165929 -0.001456421 -0.002343275 -0.006335040 0.000822841 -0.004645174 0.008122879 0.002287854 -0.001524035 0.005498174 -0.006127924 -0.010877641 -0.007267160 0.006275715 0.010201665 0.008221164 -0.002649621 0.002093501 -0.005405296 0.003447118 0.010057085 -0.011794851 -0.003203488 -0.011339995 0.010979718 0.032785939 0.008000479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.463503625155 -465.463596130071 -0.000092504916 -465.463593826581 0.000002303490 -465.463597647595 -0.000003821014 -465.463894193005 -0.000296545411 -465.463894244158 -0.000000051153 -465.463894255881 -0.000000011723 -465.463894262871 -0.000000006990 -465.463894263224 -0.000000000353 -465.463894263226 -0.000000000002 -465.463894263241 -0.000000000016 -465.463894263 11 4.630413807910e+02 -2.108531786544e+03 6.684469351663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 402653184 MDV= 359178873 LenX= 359178873 LenY= 359159936 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753521 -18.753499 -9.939052 -9.939034 -9.896998 -9.896977 -9.895313 -9.895250 -9.894201 -9.894118 -0.918606 -0.918586 -0.736865 -0.713429 -0.673917 -0.625520 -0.578179 -0.543279 -0.522791 -0.520493 -0.447443 -0.446028 -0.429732 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85947 0.94878 0.90547 1.11577 1.15711 1.15714 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0.49140 0.17949 0.49140 0.17953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.437938 -0.437945 -0.372967 -0.372845 -0.368327 -0.368232 -0.397943 -0.398439 -0.329457 -0.328939 0.195531 0.192969 0.195494 0.192898 0.194973 0.191762 0.194943 0.191763 0.185865 0.217945 0.217967 0.185834 0.215883 0.182614 0.182599 0.215815 0.329110 0.329068 0.00000 2.80608221e-03 -6.57883425e-04 -2.07500536e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0071 -0.0017 -0.0053 0.0090 -99.6919 -62.1064 -60.7270 3.0580 -16.5634 -3.2082 -25.5168 12.0687 13.4481 3.0580 -16.5634 -3.2082 0.2701 0.5771 0.2127 -0.0958 0.3185 -0.1408 -0.0591 0.1924 0.0973 0.0462 -7174.6446 -211.8015 -117.1449 195.0844 -574.9955 16.6811 -1.1106 8.0633 -0.8679 -826.7207 -811.3950 -46.2707 -107.1418 -7.0246 6.8844 0 -465.4638943 2.591E-9 6.227E-5 -18.971111,8.9727755,9.9983355,2.2735465,-12.3145081,-2.3852482 C01 [X(C8H18O2)] 0.0028061 -0.0006579 -0.002075 @ 0.000099664 0.000014013 -0.000240848 -0.000054465 -0.000046485 0.000204907 0.000017321 0.000046727 0.000001902 -0.000023405 -0.000175937 0.000001526 -0.000062705 0.000014660 -0.000007507 0.000147777 0.000165734 0.000005300 -0.000059973 -0.000129113 -0.000031168 -0.000035186 0.000111508 0.000023155 -0.000012563 -0.000007799 0.000075686 -0.000008787 -0.000001987 -0.000070499 -0.000004329 0.000000060 0.000014699 0.000001878 0.000005068 -0.000019636 0.000007563 0.000044536 -0.000000182 -0.000007973 0.000019216 0.000002717 0.000014213 0.000012423 0.000024897 0.000016134 -0.000001116 -0.000017928 -0.000023754 -0.000062264 -0.000001824 -0.000016130 -0.000038369 0.000005602 -0.000004654 0.000045745 -0.000024574 0.000025990 0.000023230 0.000013435 -0.000012476 -0.000016127 -0.000017873 0.000013024 -0.000055257 0.000021811 -0.000044329 0.000004589 0.000010601 0.000019390 -0.000017645 0.000030335 -0.000003073 0.000017391 -0.000021153 0.000029424 0.000006687 -0.000008113 -0.000003387 0.000026986 0.000170876 -0.000015187 -0.000006474 -0.000146143 128.08440000000002 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000069420 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-425.inp" -scrdir="/scratch/" chk=000069420-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 000069420 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000245 0.000064 0.020219 0.006091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.810378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.5795491966 136 312 136 41 41 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.491828 0.000000 5.088948 6.428690 0.000000 6.428338 5.089262 1.545139 0.000000 3.882398 7.668627 1.545456 2.579536 0.000000 7.668676 3.882228 2.579901 1.545361 3.962197 0.000000 2.509909 8.993996 2.579540 3.962052 1.546231 5.159440 0.000000 8.993778 2.510188 3.962297 2.579603 5.159137 1.546044 6.505273 0.000000 1.473150 10.235484 3.950862 5.146441 2.566909 6.493426 1.539117 7.726040 0.000000 10.235115 1.473165 5.146392 3.950684 6.493032 2.566495 7.725928 1.539157 9.044388 0.000000 5.204828 6.613013 1.109874 2.180746 2.179857 2.810060 2.805439 4.252224 4.239260 5.265647 0.000000 5.224140 6.598190 1.110069 2.180249 2.180395 2.808299 2.809126 4.250310 4.240986 5.263545 1.775877 0.000000 6.612429 5.206147 2.180879 1.109950 2.808447 2.179831 4.251884 2.806493 5.264701 4.239547 3.096488 2.536888 0.000000 6.597642 5.223875 2.180068 1.110135 2.808525 2.180349 4.249616 2.808273 5.264007 4.240721 2.535505 3.095704 1.775755 0.000000 4.157873 7.757311 2.179686 2.806839 1.109922 4.249230 2.180771 5.275841 2.795924 6.672355 2.535029 3.095302 3.129940 2.578339 0.000000 4.181925 7.744444 2.179252 2.806076 1.110363 4.247704 2.185153 5.274026 2.798429 6.670409 3.094706 2.534662 2.577314 3.130597 1.775805 0.000000 7.758451 4.157355 2.808205 2.179648 4.249445 1.110016 5.277430 2.180796 6.673134 2.794913 3.133814 2.579204 2.534435 3.095348 4.783177 4.439244 0.000000 7.743804 4.181678 2.805501 2.179248 4.248029 1.110435 5.273521 2.184957 6.670884 2.798285 2.578084 3.128037 3.094784 2.535612 4.440860 4.780762 1.775637 0.000000 2.771868 9.117519 2.809483 4.251526 2.181538 5.278861 1.111353 6.686141 2.176966 7.806047 3.130799 2.581280 4.446019 4.785849 3.096945 2.539739 5.160484 5.453648 0.000000 2.724738 9.141582 2.824070 4.263909 2.188525 5.294271 1.107516 6.700330 2.165005 7.821746 2.594945 3.149459 4.797895 4.453462 2.539630 3.103696 5.474653 5.173025 1.780671 0.000000 9.141921 2.725198 4.264801 2.823945 5.293599 2.188589 6.700968 1.107523 7.821668 2.165079 4.798781 4.456120 2.595848 3.147381 5.471302 5.173157 2.540504 3.103728 6.825649 7.066258 0.000000 9.117032 2.772087 4.251564 2.810346 5.279208 2.181414 6.685724 1.111365 7.806622 2.176958 4.444696 4.786281 3.133526 2.581197 5.159536 5.456320 3.097005 2.539055 7.039533 6.823187 1.780712 0.000000 2.044635 10.351788 4.275750 5.312430 2.840913 6.715185 2.186714 7.853880 1.103530 9.219228 4.456910 4.806683 5.498177 5.196161 2.618009 3.177076 7.064372 6.830520 3.098428 2.510425 7.997412 7.777303 0.000000 2.137825 10.301533 4.248615 5.272354 2.804564 6.681126 2.187581 7.812188 1.112572 9.182197 4.783541 4.444389 5.153564 5.449668 3.125202 2.576275 6.806188 7.031666 2.545275 3.093130 7.749410 7.935313 1.794574 0.000000 10.300631 2.137628 5.271733 4.248533 6.680996 2.804009 7.811492 2.187603 9.182310 1.112555 5.153976 5.447545 4.783878 4.445038 6.806848 7.031432 3.123575 2.575908 7.932932 7.748920 3.093174 2.545238 9.314111 9.449982 0.000000 10.351585 2.044691 5.312456 4.274963 6.714200 2.840426 7.854047 2.186638 9.218744 1.103523 5.500322 5.195833 4.455861 4.805875 7.062993 6.828240 2.616785 3.177265 7.777058 7.998952 2.510371 3.098352 9.519137 9.312487 1.794602 0.000000 0.990889 11.588363 5.192881 6.592512 4.134384 7.745519 2.693585 9.118243 2.020736 10.298001 5.364362 5.114776 6.726604 6.918529 4.637577 4.346330 7.692774 7.858917 2.537135 3.001972 9.230699 9.358235 2.876449 2.424642 10.391830 10.308575 0.000000 11.585603 0.990893 6.590472 5.190748 7.742997 4.132406 9.115725 2.691160 10.295806 2.020675 6.724769 6.916780 5.362845 5.111998 7.689136 7.857404 4.635523 4.345311 9.356053 9.227288 2.998248 2.534496 10.306184 10.390515 2.426595 2.876431 11.765116 0.000000 C8H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.9987404 0.2394651 0.2363032 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= 4656 NPrTT= 22842 LenC2= 4098 LenP2D= 13760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.51D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 130 130 130 130 130 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.187640809498 -465.261213269700 -0.073572460202 -465.452509429191 -0.191296159490 -465.459827009791 -0.007317580600 -465.463733882151 -0.003906872361 -465.463741870034 -0.000007987883 -465.463744518597 -0.000002648562 -465.463862700471 -0.000118181874 -465.463862757151 -0.000000056681 -465.463862756047 0.000000001105 -465.463862760743 -0.000000004696 -465.463862760828 -0.000000000085 -465.463862760852 -0.000000000023 -465.463862761 13 4.630414606527e+02 -2.108531820239e+03 6.684469476287e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 402653184 MDV= 359178641 LenX= 359178641 LenY= 359159704 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692364. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.23D+01 2.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 6.47D+00 5.16D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.62D-02 1.60D-02. 83 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 3.09D-06 2.11D-04. 30 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 6.43D-11 9.51D-07. 2 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.17D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 367 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.088 -2.699 84.811 0.548 -2.699 79.015 146.814 -6.629 137.712 -1.998 -5.632 137.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT679.800S Sat Jun 3 12:24:42 2017 -18.75352 -18.75350 -9.93905 -9.93903 -9.89700 -9.89698 -9.89531 -9.89525 -9.89420 -9.89412 -0.91860 -0.91859 -0.73686 -0.71343 -0.67392 -0.62552 -0.57818 -0.54328 -0.52279 -0.52049 -0.44744 -0.44603 -0.42973 -0.41394 -0.39507 -0.38630 -0.36554 -0.36514 -0.35924 -0.33062 -0.32807 -0.31071 -0.30278 -0.29666 -0.28799 -0.28693 -0.28066 -0.26946 -0.26005 -0.21392 -0.21098 0.04096 0.04324 0.07769 0.07907 0.08754 0.10260 0.11600 0.11814 0.12592 0.13563 0.13698 0.15916 0.15948 0.16416 0.16473 0.17332 0.18314 0.18866 0.18901 0.20553 0.20686 0.21060 0.21366 0.23183 0.23286 0.24283 0.25239 0.25937 0.29180 0.29467 0.29995 0.30558 0.30884 0.31209 0.33421 0.34527 0.36015 0.36691 0.38176 0.40375 0.40780 0.41374 0.44456 0.47324 0.47669 0.47900 0.48852 0.51000 0.53320 0.56160 0.62234 0.66770 0.69191 0.75217 0.77448 0.81416 0.83287 0.84467 0.85282 0.87879 0.92646 0.95676 0.96549 0.96663 0.97911 0.99327 0.99342 1.00735 1.00811 1.04584 1.10456 1.10812 1.11997 1.13122 1.15168 1.15808 1.16092 1.16985 1.20149 1.27737 1.28455 1.39125 1.51141 1.64186 1.65253 22.45604 22.52207 22.56233 22.59728 22.63031 22.65678 22.67340 22.68231 41.48701 41.48947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 -0.437940 -0.437946 -0.372941 -0.372819 -0.368315 -0.368223 -0.397906 -0.398405 -0.329441 -0.328923 0.195515 0.192961 0.195477 0.192889 0.194967 0.191751 0.194938 0.191752 0.185852 0.217927 0.217951 0.185822 0.215876 0.182609 0.182593 0.215807 0.329107 0.329064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.108833 -0.108881 0.015534 0.015548 0.018402 0.018467 0.005873 0.005368 0.069044 0.069478 0.00000 2.82068390e-03 5.41098385e-04 2.09152641e-03 1.22087657e+02 -2.69937189e+00 8.48108710e+01 5.47775128e-01 -2.69905663e+00 7.90148374e+01 -7.5996 0.0007 0.0009 0.0009 8.5659 31.3625 40.1090 48.3907 61.5575 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3624 48.3906 61.5496 77.5857 105.3505 127.9045 129.3039 146.4740 158.4652 212.1745 236.8894 314.5554 318.9436 371.2001 393.2629 480.3221 501.4619 723.4622 736.2279 762.7499 800.5820 858.0058 928.8122 946.3189 947.1124 1000.1869 1003.9379 1010.5006 1046.1862 1055.1318 1073.4641 1074.4360 1080.7985 1101.9249 1110.3515 1196.2250 1206.9958 1236.1185 1246.5101 1272.6720 1279.4603 1281.2791 1289.6377 1297.3768 1299.5434 1316.0318 1333.0644 1348.6173 1357.5954 1359.9793 1381.4563 1382.1772 1461.1931 1463.2383 1465.5268 1466.1207 1472.8243 1480.0641 1486.3022 1490.1915 2945.6132 2945.7523 2953.5845 2953.9469 2955.8979 2958.2426 2962.8880 2968.6003 2988.0267 2996.5768 3010.4337 3025.8984 3036.6070 3044.7155 3072.5772 3072.8681 3556.4855 3556.5772 5.0262 5.2312 1.6136 3.7775 1.6606 2.8437 4.2929 1.8329 2.2090 5.3209 3.3152 1.1428 1.1554 3.2281 4.7306 3.1115 3.4970 1.0643 1.0853 1.1075 1.1502 1.2036 1.4781 5.3739 2.9366 2.1461 5.6440 1.5845 3.9680 3.1630 1.7527 2.2931 2.2065 1.2108 2.0574 1.6999 1.2439 1.4333 1.3125 1.2767 1.2601 1.0303 1.0915 1.0987 1.1597 1.2754 1.2938 1.3647 1.6679 1.5213 1.2533 1.2622 1.0765 1.0701 1.0846 1.0615 1.0895 1.0923 1.0956 1.0991 1.0688 1.0687 1.0593 1.0593 1.0609 1.0629 1.0629 1.0602 1.0962 1.0977 1.0995 1.0989 1.0988 1.1019 1.0977 1.0978 1.0661 1.0661 0.0029 0.0072 0.0036 0.0134 0.0109 0.0274 0.0423 0.0232 0.0327 0.1411 0.1096 0.0666 0.0692 0.2621 0.4311 0.4229 0.5181 0.3282 0.3466 0.3796 0.4344 0.5220 0.7513 2.8354 1.5520 1.2649 3.3516 0.9533 2.5588 2.0747 1.1900 1.5597 1.5186 0.8662 1.4945 1.4332 1.0677 1.2903 1.2015 1.2184 1.2154 0.9966 1.0696 1.0896 1.1539 1.3014 1.3547 1.4624 1.8112 1.6578 1.4092 1.4207 1.3541 1.3499 1.3724 1.3443 1.3925 1.4098 1.4259 1.4380 5.4640 5.4640 5.4445 5.4457 5.4616 5.4804 5.4974 5.5046 5.7665 5.8075 5.8710 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