Gaussian 09 GINC-KIMIK2034 CBGUSER 000052697 EM64L-G09RevD.01 18-May-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 171.55939999999998 0 1 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12950.inp" -scrdir="/scratch/" chk=000052697.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 000052697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 13 7 14 15 6 8 9 16 17 18 10 19 11 20 12 21 12 22 23 1.7867 1.2301 1.5314 1.5223 1.0909 1.5235 1.0972 1.0968 1.4889 1.3777 1.3779 1.0948 1.0946 1.0942 1.3949 1.0842 1.3949 1.0858 1.3949 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 3 7 7 14 2 2 3 5 5 8 4 4 4 16 16 17 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 5 13 13 7 14 15 14 15 15 3 6 6 8 9 9 16 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 109.3663 106.1306 107.4807 112.2385 108.378 113.081 112.1437 110.6293 109.669 108.3354 108.9086 107.0015 121.8032 118.7449 119.4511 118.7554 118.7373 122.5073 110.0048 110.9853 111.659 107.9932 107.6176 108.4471 118.7453 123.3556 117.853 118.7484 122.068 119.1827 120.0047 120.0323 119.9605 119.9966 120.0141 119.9893 119.9977 120.0037 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 2 2 3 3 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 14 15 7 14 15 7 14 15 2 6 2 6 2 6 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 -177.6738 -56.603 61.1948 -60.1657 60.9051 178.7029 65.4356 -173.4936 -55.6959 62.751 -117.5667 -56.6677 123.0146 -179.6584 0.024 -175.9179 -56.4632 64.6664 61.6986 -178.8467 -57.717 -54.3496 65.1051 -173.7652 -150.3038 29.6802 30.0042 -150.0118 179.981 2.5084 -0.0023 -177.475 -179.9709 0.3801 0.0125 -179.6366 -0.0123 -179.4409 177.6001 -1.8285 -0.008 -179.946 179.6514 -0.2867 0.0165 -179.8855 179.4456 -0.4564 -0.0063 179.8958 179.9318 -0.1662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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= 4851 NPrTT= 24155 LenC2= 4559 LenP2D= 15569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.13D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00279 0.00423 0.00457 0.01121 0.01986 0.02116 0.02155 0.02157 0.02160 0.02191 0.02258 0.02277 0.02336 0.03437 0.03543 0.03896 0.04919 0.05491 0.05733 0.06039 0.07913 0.10803 0.11875 0.14479 0.14969 0.15963 0.16000 0.16001 0.16025 0.16038 0.16100 0.16353 0.18580 0.21939 0.22010 0.22202 0.22884 0.23234 0.25184 0.25610 0.28117 0.29958 0.30525 0.32120 0.33837 0.34045 0.34269 0.34338 0.34436 0.34662 0.35155 0.35273 0.35276 0.35301 0.35391 0.36868 0.42469 0.42888 0.45464 0.46649 0.49199 0.50352 0.89236 RFO step: Lambda=-2.11546759D-07. 1 2 3 0.00272064 0.00000357 0.00000000 0.00000219 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.64552 2.39102 2.88692 2.91748 2.08271 2.92662 2.08533 2.08827 2.83128 2.68723 2.68884 2.08689 2.09098 2.08508 2.66567 2.06807 2.66017 2.06931 2.67342 2.06972 2.67652 2.06977 2.07069 1.90238 1.83953 1.79879 1.99787 1.95289 1.95677 1.94512 1.90025 1.89437 1.91595 1.92054 1.88646 2.07849 2.11764 2.08679 2.14813 2.05536 2.07968 1.91672 1.94950 1.93927 1.87926 1.88134 1.89548 2.09823 2.10433 2.08023 2.10370 2.06203 2.11746 2.09776 2.09164 2.09375 2.09364 2.09455 2.09500 2.09333 2.09423 2.09562 2.98852 -1.17878 0.87082 -1.24001 0.87588 2.92548 1.01058 3.12647 -1.10712 1.80644 -1.35939 -0.28371 2.83365 -2.53235 0.58500 -3.09195 -1.00822 1.11139 1.08453 -3.11493 -0.99532 -0.98955 1.09417 -3.06940 -3.06915 0.07816 0.09724 -3.03864 -3.12889 0.04311 0.00691 -3.10428 3.12780 -0.01267 -0.00830 3.13441 -0.00031 -3.13451 3.11130 -0.02291 0.00306 -3.13890 -3.13968 0.00154 -0.00502 3.14062 3.12918 -0.00837 0.00364 3.14118 -3.13758 -0.00004 -0.00015 0.00006 0.00004 0.00012 0.00002 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00006 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00004 -0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122 -0.00005 0.00019 0.00003 0.00002 -0.00004 0.00001 0.00009 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00006 0.00004 0.00000 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00018 0.00043 0.00027 -0.00037 -0.00026 -0.00012 0.00007 -0.00010 -0.00008 0.00009 0.00003 -0.00001 0.00009 -0.00001 -0.00008 0.00018 -0.00011 -0.00007 -0.00012 -0.00010 0.00001 0.00003 0.00015 0.00003 0.00003 -0.00001 -0.00002 0.00007 -0.00006 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00005 0.00008 -0.00001 -0.00001 0.00001 -0.00033 -0.00024 -0.00036 0.00011 0.00020 0.00009 -0.00063 -0.00054 -0.00065 0.00083 0.00036 0.00052 0.00005 0.00133 0.00086 0.00012 0.00002 0.00001 0.00014 0.00004 0.00003 0.00008 -0.00002 -0.00003 -0.00252 -0.00250 -0.00204 -0.00202 0.00020 0.00005 0.00018 0.00003 -0.00009 -0.00006 -0.00007 -0.00004 -0.00014 -0.00020 0.00000 -0.00006 -0.00007 -0.00013 -0.00011 -0.00017 0.00000 -0.00002 0.00006 0.00003 0.00010 0.00013 0.00017 0.00019 -0.00053 0.00008 0.00013 0.00042 0.00006 -0.00006 0.00005 -0.00016 -0.00006 0.00005 0.00016 -0.00003 0.00002 -0.00009 0.00002 -0.00009 -0.00005 0.00000 -0.00004 0.00000 0.00005 -0.00002 -0.00003 -0.00007 0.00014 0.00032 0.00031 -0.00030 -0.00036 0.00016 0.00010 -0.00012 0.00008 -0.00017 -0.00004 -0.00009 -0.00022 0.00033 0.00005 0.00006 -0.00011 0.00025 0.00015 -0.00004 -0.00011 -0.00025 -0.00002 0.00005 0.00004 -0.00009 0.00003 -0.00014 0.00011 0.00002 0.00006 -0.00008 0.00003 0.00003 -0.00006 -0.00003 -0.00003 0.00006 -0.00184 -0.00157 -0.00164 -0.00152 -0.00125 -0.00132 -0.00202 -0.00176 -0.00182 0.00010 0.00105 -0.00009 0.00087 0.00038 0.00134 0.00018 0.00030 0.00035 -0.00010 0.00002 0.00007 0.00001 0.00013 0.00019 -0.00092 -0.00071 -0.00190 -0.00170 -0.00001 -0.00020 -0.00022 -0.00041 0.00004 0.00006 0.00024 0.00026 0.00005 0.00016 0.00024 0.00035 -0.00008 0.00001 -0.00011 -0.00002 0.00011 0.00018 0.00000 0.00006 -0.00009 -0.00016 -0.00018 -0.00025 -0.00175 0.00003 0.00032 0.00045 0.00008 -0.00010 0.00005 -0.00007 -0.00007 0.00010 0.00013 -0.00002 0.00003 -0.00008 -0.00004 -0.00005 -0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00012 0.00057 0.00059 -0.00006 -0.00056 -0.00049 0.00023 0.00000 -0.00021 0.00017 -0.00015 -0.00005 -0.00001 -0.00023 0.00025 0.00023 -0.00005 -0.00018 0.00013 0.00006 -0.00003 -0.00008 -0.00010 0.00002 0.00008 0.00004 -0.00011 0.00010 -0.00020 0.00010 0.00003 0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00217 -0.00182 -0.00200 -0.00140 -0.00105 -0.00123 -0.00265 -0.00229 -0.00247 0.00093 0.00142 0.00043 0.00092 0.00171 0.00220 0.00030 0.00032 0.00036 0.00004 0.00006 0.00010 0.00009 0.00011 0.00015 -0.00344 -0.00322 -0.00395 -0.00372 0.00019 -0.00015 -0.00004 -0.00038 -0.00005 0.00001 0.00016 0.00022 -0.00010 -0.00004 0.00024 0.00029 -0.00015 -0.00012 -0.00021 -0.00018 0.00011 0.00015 0.00005 0.00010 0.00001 -0.00003 -0.00001 -0.00006 3.64377 2.39104 2.88724 2.91793 2.08279 2.92653 2.08538 2.08820 2.83120 2.68732 2.68898 2.08687 2.09101 2.08500 2.66563 2.06802 2.66012 2.06934 2.67340 2.06972 2.67654 2.06976 2.07068 1.90250 1.84010 1.79939 1.99781 1.95233 1.95628 1.94535 1.90025 1.89416 1.91612 1.92040 1.88641 2.07848 2.11741 2.08704 2.14836 2.05531 2.07950 1.91685 1.94956 1.93924 1.87918 1.88124 1.89550 2.09831 2.10437 2.08012 2.10380 2.06183 2.11756 2.09779 2.09166 2.09370 2.09364 2.09453 2.09501 2.09329 2.09419 2.09569 2.98635 -1.18060 0.86882 -1.24141 0.87483 2.92425 1.00793 3.12417 -1.10959 1.80736 -1.35798 -0.28328 2.83456 -2.53064 0.58720 -3.09165 -1.00790 1.11175 1.08457 -3.11487 -0.99522 -0.98946 1.09429 -3.06924 -3.07260 0.07494 0.09329 -3.04236 -3.12870 0.04296 0.00687 -3.10466 3.12775 -0.01267 -0.00814 3.13463 -0.00040 -3.13455 3.11154 -0.02261 0.00291 -3.13902 -3.13989 0.00136 -0.00491 3.14077 3.12923 -0.00827 0.00366 3.14115 -3.13760 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000027 0.008534 0.002720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.417024e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 5 4 5 13 7 14 15 6 8 9 16 17 18 10 19 11 20 12 21 12 22 23 1.9291 1.2653 1.5277 1.5439 1.1021 1.5487 1.1035 1.1051 1.4982 1.422 1.4229 1.1043 1.1065 1.1034 1.4106 1.0944 1.4077 1.095 1.4147 1.0952 1.4164 1.0953 1.0958 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-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 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 1 1 1 4 4 5 3 3 3 7 7 14 2 2 3 5 5 8 4 4 4 16 16 17 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 5 13 13 7 14 15 14 15 15 3 6 6 8 9 9 16 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 108.9985 105.3974 103.0634 114.4697 111.8926 112.1144 111.4472 108.8762 108.5395 109.776 110.0389 108.0862 119.0887 121.332 119.5643 123.0789 117.7636 119.1568 109.8202 111.6979 111.112 107.6735 107.7926 108.6033 120.2197 120.5695 119.1882 120.533 118.1456 121.3214 120.193 119.8423 119.9633 119.9568 120.0086 120.0346 119.9387 119.9907 120.0702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 3 3 3 14 14 14 15 15 15 2 2 3 3 5 5 9 9 5 5 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 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 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 14 15 7 14 15 7 14 15 2 6 2 6 2 6 16 17 18 16 17 18 16 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 171.2294 -67.5392 49.8941 -71.0471 50.1843 167.6176 57.902 179.1334 -63.4334 103.5012 -77.8876 -16.2552 162.356 -145.0932 33.518 -177.1556 -57.7669 63.6781 62.1389 -178.4724 -57.0274 -56.6972 62.6915 -175.8635 -175.8496 4.478 5.5713 -174.1011 -179.2723 2.4699 0.3958 -177.8621 179.2099 -0.7262 -0.4757 179.5882 -0.0175 -179.5943 178.2644 -1.3124 0.1754 -179.8456 -179.8905 0.0884 -0.2876 179.9444 179.2886 -0.4793 0.2087 179.9764 -179.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.55939999999998 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22405 0.97404 1.01144 1.08246 0.92995 1.79860 1.79145 1.79850 0.22779 0.22833 0.22757 0.86919 0.77896 0.87089 0.87407 0.70662 0.84616 1.13249 0.85916 0.97664 0.85385 1.33921 0.98063 1.06641 0.41633 0.30989 0.22647 1.17437 0.81389 0.72379 0.79576 0.88699 0.81860 0.90775 0.15397 0.09065 0.20842 1.17426 0.81424 0.72623 0.59326 0.87720 0.86310 0.93446 0.14631 0.04718 0.16046 1.17457 0.81373 0.79077 0.33513 0.93546 0.71303 0.84014 0.01117 0.16623 0.05286 1.17429 0.81383 0.76030 0.39067 0.91079 0.89455 0.84532 -0.09461 -0.12540 0.06397 1.17420 0.81436 0.72501 0.67891 0.92241 0.89026 0.91758 0.20872 0.15533 0.20271 1.17433 0.81397 0.75382 0.54450 0.93755 0.89483 0.81265 0.08935 0.17333 0.18507 1.17434 0.81397 0.75516 0.53748 0.92450 0.89570 0.81762 0.06631 0.19461 0.20153 1.17437 0.81408 0.75555 0.51440 0.92052 0.88447 0.82145 0.00184 0.15039 0.21282 1.17438 0.81410 0.75674 0.51452 0.92841 0.88234 0.81461 0.04597 0.13428 0.16233 1.17440 0.81411 0.75938 0.51376 0.94320 0.86576 0.80997 0.15390 0.04883 0.14871 0.51826 0.20158 0.51193 0.24032 0.51588 0.25310 0.51371 0.25817 0.51486 0.27442 0.51526 0.24947 0.52110 0.22570 0.51515 0.20843 0.52009 0.24123 0.51984 0.23981 0.51959 0.23972 -2.3505 0.7807 -3.4782 4.2699 -71.7395 -76.3394 -82.2169 2.6849 -4.8386 3.1602 5.0258 0.4259 -5.4517 2.6849 -4.8386 3.1602 -99.0374 35.1335 -7.8869 -31.1840 26.7545 -15.5007 -25.6348 5.0119 -0.1154 -10.4982 -2245.3681 -698.5959 -452.5141 103.6642 -4.8039 89.9528 35.8681 -21.1811 21.0864 -509.2752 -475.2649 -179.8652 25.4955 -3.6028 26.0024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574525 0.000000 1.929127 2.425650 0.000000 2.823863 2.828085 1.527692 0.000000 2.772472 1.265272 1.543864 2.582873 0.000000 3.457460 2.411879 2.628844 3.948125 1.498247 0.000000 4.243961 3.261524 2.542145 1.548703 3.195057 4.418870 0.000000 3.497213 3.708775 3.042372 4.533134 2.567595 1.422019 5.074352 0.000000 4.721439 2.826098 3.910866 5.054248 2.501085 1.422875 5.341147 2.453217 0.000000 4.766023 4.867244 4.451585 5.933298 3.850062 2.455848 6.377574 1.410612 2.825342 0.000000 5.724261 4.233527 5.083678 6.338734 3.805936 2.457918 6.590004 2.831014 1.407700 2.451020 0.000000 5.745314 5.079984 5.303746 6.711629 4.334897 2.837825 7.038025 2.449180 2.445176 1.414713 1.416355 0.000000 2.428444 3.277448 1.102123 2.191830 2.208914 2.793088 2.798502 2.755593 4.157562 4.089786 5.138508 5.112726 0.000000 3.045628 2.557971 2.154619 1.103509 2.749065 4.233351 2.184646 5.040253 5.163039 6.429284 6.524631 7.068016 3.088924 0.000000 2.871934 3.876210 2.151410 1.105065 3.505902 4.766451 2.189180 5.113563 5.982785 6.508883 7.209942 7.436996 2.535596 1.787751 0.000000 5.000474 4.062344 3.494430 2.185830 4.187180 5.481523 1.104335 6.167288 6.351583 7.479996 7.630642 8.128474 3.798775 2.534426 2.504207 0.000000 4.534207 3.954927 2.802064 2.211318 3.594021 4.554314 1.106498 4.949460 5.555398 6.172212 6.665932 6.933587 2.604922 3.115133 2.571851 1.784892 0.000000 4.658670 2.714000 2.838484 2.201573 2.916016 4.064736 1.103378 4.945802 4.735186 6.165877 5.996798 6.617444 3.195548 2.520804 3.110236 1.783726 1.794642 0.000000 2.925820 4.068256 2.689760 4.174007 2.814201 2.191514 4.845446 1.094376 3.451176 2.166377 3.924984 3.434640 2.174210 4.817929 4.540440 5.902803 4.623019 4.958719 0.000000 5.115358 2.460323 4.197134 5.080704 2.661863 2.166478 5.277396 3.435273 1.095034 3.920105 2.187089 3.446977 4.645779 4.997468 6.099394 6.186816 5.665325 4.523378 4.344574 0.000000 5.211317 5.837789 5.087421 6.578267 4.737960 3.447197 7.052391 2.174167 3.920557 1.095250 3.443422 2.179157 4.564493 7.165064 7.017085 8.146441 6.728189 6.958283 2.489433 5.015298 0.000000 6.709255 4.883131 6.047237 7.217114 4.673953 3.449632 7.388201 3.926289 2.173355 3.443694 1.095276 2.181425 6.163552 7.316081 8.141896 8.388047 7.514364 6.687989 5.020212 2.524755 4.348602 0.000000 6.741337 6.151313 6.374089 7.792719 5.430550 3.933587 8.088549 3.440974 3.438003 2.179876 2.182210 1.095763 6.125637 8.163106 8.496820 9.180749 7.932780 7.656799 4.335996 4.355937 2.509469 2.513609 0.000000 1.3378527 0.4900821 0.4182470 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= 148 149 149 149 149 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 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 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= 4851 NPrTT= 24155 LenC2= 4523 LenP2D= 15290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -921.977003769884 -921.976953224435 0.000050545449 -922.137908586917 -0.160955362482 -922.180266984018 -0.042358397101 -922.228262317891 -0.047995333872 -922.228670860371 -0.000408542480 -922.228754609218 -0.000083748847 -922.228779767198 -0.000025157981 -922.228781155963 -0.000001388764 -922.228853154792 -0.000071998830 -922.228853301951 -0.000000147159 -922.228853252626 0.000000049325 -922.228853327500 -0.000000074874 -922.228853336401 -0.000000008902 -922.228853336639 -0.000000000238 -922.228853336632 0.000000000007 -922.228853336658 -0.000000000026 -922.228853337 17 9.194386191755e+02 -3.686362166371e+03 1.086126295548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.24745315e-01 3.07158718e-01 -1.36844211e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.020091251 -0.037667754 0.016722799 0.021648641 0.021095679 0.038444764 -0.001275256 0.023787509 -0.014523082 0.003040739 0.004755650 0.002310019 -0.021026371 -0.006567874 -0.020949466 0.043921235 -0.003089354 -0.000058025 -0.001991188 0.003489564 -0.003745397 -0.015930164 -0.019078840 -0.017648009 -0.019472435 0.019699363 0.009941088 -0.005054075 -0.011268427 -0.007164258 -0.005917916 0.010115634 0.005860994 -0.012619646 -0.001022352 -0.004160445 -0.004667135 -0.002151962 -0.003723817 0.000808956 -0.002551882 0.006838785 0.003036382 -0.005965035 -0.002172175 0.003823343 0.004251779 -0.002248106 -0.004498945 0.000085892 -0.006655062 -0.004455909 0.003713241 0.003559115 0.007124893 -0.002953003 -0.000855741 0.006390046 0.001561554 0.003723882 -0.002539856 -0.004786430 -0.003513793 -0.004113842 0.004648176 0.001910763 -0.006322748 -0.000101129 -0.001894833 0.043921235 0.012676562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.248337986690 -922.248382324589 -0.000044337899 -922.248381625146 0.000000699443 -922.248382697939 -0.000001072794 -922.248382837812 -0.000000139873 -922.248382861007 -0.000000023195 -922.248382862591 -0.000000001584 -922.248382862635 -0.000000000043 -922.248382862656 -0.000000000021 -922.248382863 9 9.185364197684e+02 -3.654482500394e+03 1.070813687548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 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 V V V V V V V -100.692053 -18.768791 -10.004315 -9.973228 -9.933045 -9.928279 -9.928261 -9.924527 -9.923286 -9.922056 -9.907329 -9.891554 -9.170525 -6.996286 -6.982780 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1.929080 1.653913 1.429538 1.866967 1.617496 1.644701 1.559017 1.817988 1.876431 2.142496 2.084701 2.061218 2.434866 2.321896 1.822946 1.764908 2.150307 1.976400 2.452156 2.199417 2.260597 2.434373 3.134683 2.484887 2.496511 2.270010 2.849268 2.857359 2.709026 2.841439 2.402935 2.754276 2.852548 2.932418 2.916419 2.832854 2.935816 2.962538 3.064709 2.950250 3.174983 3.053980 2.880024 2.561811 2.671667 2.570940 2.804327 3.065796 2.676177 2.732942 2.717119 2.735543 2.804784 2.901084 5.167164 16.520463 16.541838 16.546699 34.767544 57.411676 57.414367 57.410886 57.405820 57.401037 57.395740 57.374150 57.394147 57.394192 57.380563 105.843747 561.754730 9.185364197684D+02 PT1121.600S 2017-05-18T08:45:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O C C C C C C C C C C H H H H H H H H H H H 0.016091 -0.161081 -0.574171 -0.336708 0.166909 0.366281 -0.689493 -0.379382 -0.381229 -0.249903 -0.227686 -0.232017 0.280163 0.247757 0.231016 0.228117 0.210721 0.235264 0.253196 0.276418 0.238689 0.240356 0.240691 0.00000 -9.92828 -9.92826 -9.92453 -9.92329 -9.92206 -9.90733 -9.89155 -9.17052 -6.99629 -6.98278 -6.98257 -0.96448 -0.79620 -0.77897 -0.70665 -0.70423 -0.69290 -0.63432 -0.58681 -0.56447 -0.54379 -0.50030 -0.47871 -0.44345 -0.42134 -0.41166 -0.40834 -0.39203 -0.39011 -0.37680 -0.36527 -0.35742 -0.33055 -0.33006 -0.31862 -0.31553 -0.31271 -0.30178 -0.26384 -0.25945 -0.24371 -0.24301 -0.21677 -0.11693 -0.05468 -0.04848 0.00537 0.07902 0.09086 0.09664 0.10364 0.11530 0.11863 0.12673 0.14020 0.15011 0.15833 0.16316 0.16646 0.17580 0.19522 0.19936 0.20394 0.21293 0.23225 0.24766 0.25650 0.26140 0.26968 0.27638 0.28247 0.29254 0.31684 0.32310 0.32754 0.33355 0.34112 0.35347 0.36418 0.37168 0.37738 0.38464 0.39202 0.40446 0.40947 0.42086 0.42653 0.45548 0.46529 0.47702 0.48595 0.50237 0.53045 0.57375 0.57545 0.60433 0.60729 0.62831 0.63947 0.65335 0.69802 0.71471 0.73598 0.76569 0.77791 0.80120 0.86617 0.88189 0.89473 0.91040 0.94671 0.95141 0.97078 0.98570 1.01959 1.04139 1.07539 1.08867 1.09837 1.12205 1.14581 1.17908 1.18006 1.22549 1.27259 1.31196 1.36952 1.47380 1.68101 5.90711 5.92845 5.93903 8.69505 22.28407 22.48083 22.52005 22.53789 22.58421 22.60386 22.65166 22.66253 22.67574 22.75872 41.53817 217.56991 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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|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|V|V|V|V|V|V|V -100.69205 -18.76879 -10.00431 -9.97323 -9.93304 -9.92828 -9.92826 -9.92453 -9.92329 -9.92206 -9.90733 -9.89155 -9.17052 -6.99629 -6.98278 -6.98257 -0.96448 -0.79620 -0.77897 -0.70665 -0.70423 -0.69290 -0.63432 -0.58681 -0.56447 -0.54379 -0.50030 -0.47871 -0.44345 -0.42134 -0.41166 -0.40834 -0.39203 -0.39011 -0.37680 -0.36527 -0.35742 -0.33055 -0.33006 -0.31862 -0.31553 -0.31271 -0.30178 -0.26384 -0.25945 -0.24371 -0.24301 -0.21677 -0.11693 -0.05468 -0.04848 0.00537 0.07902 0.09086 0.09664 0.10364 0.11530 0.11863 0.12673 0.14020 0.15011 0.15833 0.16316 0.16646 0.17580 0.19522 0.19936 0.20394 0.21293 0.23225 0.24766 0.25650 0.26140 0.26968 0.27638 0.28247 0.29254 0.31684 0.32310 0.32754 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-0.22329 -0.15627 0.67287 -0.11904 -1.13296 2.58769 -0.04298 -0.18742 0.93184 2.03276 2.13455 -0.88984 0.41696 -2.18032 -0.18447 -0.00502 -0.01011 -0.00316 0.02140 -0.07047 0.09221 -0.05429 0.00919 -0.06251 0.00444 -0.01828 0.04381 0.06762 -0.03093 -0.00784 0.00427 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97434 1.01186 1.08300 0.93402 1.80217 1.78594 1.79888 0.22782 0.22939 0.22805 0.91055 0.70088 0.86953 0.97674 0.66026 0.89304 1.13255 0.85912 0.97753 0.87109 1.32313 1.01616 1.02154 0.42812 0.27891 0.29698 1.17457 0.81381 0.72944 0.80152 0.91649 0.71544 0.89248 0.13347 0.09516 0.22772 1.17428 0.81424 0.72462 0.62161 0.85439 0.87699 0.93352 0.11629 0.07581 0.15803 1.17464 0.81376 0.79033 0.35202 0.92476 0.76759 0.76299 -0.00340 0.09454 0.11072 1.17437 0.81388 0.75421 0.46639 0.89626 0.86998 0.83872 -0.09507 -0.07180 0.04854 1.17424 0.81439 0.72409 0.69216 0.92932 0.87717 0.89923 0.23600 0.15979 0.18771 1.17440 0.81398 0.75532 0.57129 0.93660 0.85777 0.81019 0.07008 0.15232 0.19468 1.17441 0.81401 0.75642 0.55814 0.92127 0.86799 0.81240 0.04704 0.19749 0.19845 1.17441 0.81411 0.75481 0.53068 0.91370 0.86878 0.82483 -0.00782 0.17746 0.19522 1.17441 0.81414 0.75551 0.53105 0.92901 0.85711 0.82048 0.05114 0.12029 0.17253 1.17445 0.81413 0.76040 0.53096 0.94342 0.84365 0.80306 0.14236 0.07686 0.13121 0.51215 0.21229 0.50795 0.24401 0.51114 0.26562 0.50979 0.26438 0.51043 0.28522 0.50969 0.24160 0.51633 0.22701 0.50987 0.21325 0.51517 0.25165 0.51506 0.24937 0.51509 0.24945 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 Cl O C C C C C C C C C C H H H H H H H H H H H -0.054335 -0.205128 -0.500109 -0.349777 0.212048 0.304532 -0.694111 -0.336630 -0.347624 -0.246177 -0.225683 -0.220505 0.275564 0.248038 0.223243 0.225829 0.204358 0.248709 0.256665 0.276883 0.233176 0.235569 0.235465 0.00000 -8.29585160e-01 -5.84460800e-04 -1.04205490e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1086 -0.0015 -2.6486 3.3855 -67.2389 -80.9706 -78.5070 2.5260 -4.8511 2.2082 8.3333 -5.3984 -2.9348 2.5260 -4.8511 2.2082 -63.2581 18.6406 15.4909 -22.3028 12.7424 1.2296 -10.2080 2.2483 0.9376 -13.9046 -2301.5381 -770.5716 -377.5828 -12.2598 82.3857 -50.7243 -2.8732 105.1153 -2.8256 -549.6063 -491.6362 -186.0675 25.1581 36.1122 -25.4685 0 -922.2483829 8.175E-9 5.01E-5 6.1955891,-4.0136058,-2.1819832,1.8780171,-3.606664,1.6417678 C01 [X(C10H11Cl1O1)] -0.8295852 -0.0005845 -1.0420549 @ 0.000016574 0.000145060 -0.000061714 0.000001033 0.000045894 0.000037119 0.000097524 -0.000261856 0.000124302 0.000019595 0.000018753 -0.000037848 -0.000123511 -0.000004769 -0.000062052 0.000083710 0.000011417 0.000030766 0.000015233 -0.000039664 0.000013581 -0.000001060 -0.000018952 -0.000015359 -0.000084108 0.000020836 0.000026796 -0.000001936 -0.000000726 -0.000004741 0.000027800 0.000015141 0.000013203 -0.000018415 -0.000018047 -0.000021996 -0.000012354 0.000043558 -0.000028453 0.000008313 0.000009681 0.000015992 -0.000027396 0.000023182 0.000021355 -0.000017382 0.000018241 -0.000012141 0.000003162 0.000006599 -0.000013496 0.000024685 -0.000009542 -0.000012562 -0.000023067 0.000012615 0.000005189 0.000011022 0.000005679 -0.000012457 -0.000004590 -0.000008661 0.000008140 -0.000003252 -0.000002423 -0.000014347 0.000008419 -0.000012019 0.000000722 171.55939999999998 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000052697 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000052697-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.000270 0.000062 0.031313 0.012368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.413666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.8839761078 150 344 150 48 48 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 0 171.55939999999998 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574525 0.000000 1.929127 2.425650 0.000000 2.823863 2.828085 1.527692 0.000000 2.772472 1.265271 1.543865 2.582874 0.000000 3.457460 2.411879 2.628844 3.948125 1.498248 0.000000 4.243962 3.261525 2.542146 1.548703 3.195058 4.418871 0.000000 3.497213 3.708776 3.042372 4.533134 2.567596 1.422019 5.074353 0.000000 4.721440 2.826098 3.910867 5.054249 2.501085 1.422876 5.341148 2.453218 0.000000 4.766022 4.867244 4.451585 5.933298 3.850063 2.455848 6.377574 1.410612 2.825343 0.000000 5.724261 4.233527 5.083678 6.338734 3.805936 2.457918 6.590005 2.831015 1.407700 2.451020 0.000000 5.745314 5.079984 5.303746 6.711630 4.334897 2.837825 7.038026 2.449180 2.445176 1.414713 1.416356 0.000000 2.428444 3.277447 1.102123 2.191830 2.208914 2.793088 2.798502 2.755592 4.157562 4.089785 5.138508 5.112726 0.000000 3.045628 2.557971 2.154618 1.103509 2.749065 4.233351 2.184646 5.040252 5.163040 6.429284 6.524631 7.068016 3.088923 0.000000 2.871933 3.876210 2.151410 1.105065 3.505902 4.766451 2.189181 5.113563 5.982786 6.508883 7.209942 7.436997 2.535596 1.787751 0.000000 5.000473 4.062344 3.494429 2.185829 4.187180 5.481523 1.104334 6.167288 6.351583 7.479996 7.630642 8.128474 3.798775 2.534426 2.504207 0.000000 4.534207 3.954927 2.802064 2.211318 3.594021 4.554315 1.106498 4.949461 5.555399 6.172212 6.665932 6.933588 2.604922 3.115133 2.571851 1.784892 0.000000 4.658670 2.714000 2.838483 2.201573 2.916016 4.064736 1.103379 4.945802 4.735186 6.165877 5.996798 6.617445 3.195547 2.520804 3.110236 1.783726 1.794642 0.000000 2.925819 4.068256 2.689760 4.174007 2.814202 2.191514 4.845446 1.094376 3.451177 2.166377 3.924985 3.434641 2.174210 4.817929 4.540440 5.902803 4.623019 4.958719 0.000000 5.115357 2.460322 4.197133 5.080703 2.661863 2.166478 5.277396 3.435273 1.095034 3.920105 2.187089 3.446978 4.645779 4.997468 6.099393 6.186815 5.665325 4.523378 4.344574 0.000000 5.211317 5.837790 5.087422 6.578268 4.737961 3.447197 7.052392 2.174167 3.920558 1.095250 3.443423 2.179157 4.564493 7.165064 7.017085 8.146441 6.728189 6.958284 2.489433 5.015298 0.000000 6.709255 4.883131 6.047237 7.217114 4.673953 3.449632 7.388202 3.926290 2.173355 3.443695 1.095276 2.181426 6.163552 7.316081 8.141897 8.388047 7.514364 6.687989 5.020213 2.524755 4.348603 0.000000 6.741337 6.151313 6.374090 7.792720 5.430551 3.933587 8.088549 3.440975 3.438003 2.179877 2.182210 1.095763 6.125637 8.163106 8.496821 9.180749 7.932780 7.656799 4.335997 4.355938 2.509469 2.513610 0.000000 C10H11ClO 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 0 171.55939999999998 AuxInfo=1/0/N:7,4,12,10,11,8,9,6,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1/rA:23ClO1CCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;s1;s3;s2s3;s5;s4;s6;s6;s8;s9;s10s11;s3;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3378526 0.4900820 0.4182469 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= 4851 NPrTT= 24155 LenC2= 4523 LenP2D= 15290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.00D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -922.005359218155 -921.840683574274 0.164675643881 -922.092330619035 -0.251647044761 -922.202574685314 -0.110244066278 -922.244350211276 -0.041775525962 -922.247849185800 -0.003498974524 -922.248215013797 -0.000365827997 -922.248331615335 -0.000116601538 -922.248338798424 -0.000007183089 -922.248380012821 -0.000041214397 -922.248379977795 0.000000035025 -922.248380103845 -0.000000126050 -922.248380183996 -0.000000080150 -922.248380217527 -0.000000033531 -922.248380219192 -0.000000001666 -922.248380219282 -0.000000000090 -922.248380219263 0.000000000019 -922.248380219 17 9.185364681056e+02 -3.654482430968e+03 1.070813606535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861779. 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= 11325 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= 6.80D-15 1.39D-09 XBig12= 3.20D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 8.40D+01 1.97D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.12D-01 8.30D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.01D-04 8.22D-04. 44 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 2.27D-08 1.61D-05. 3 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 3.93D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 9.65D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.264 -3.638 113.928 -5.685 14.063 82.929 274.132 -16.156 237.084 -26.007 54.594 156.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT845S 2017-05-18T08:49:28.000+02:00 -100.69205 -18.76880 -10.00432 -9.97323 -9.93305 -9.92828 -9.92826 -9.92453 -9.92329 -9.92206 -9.90732 -9.89154 -9.17052 -6.99628 -6.98278 -6.98257 -0.96448 -0.79619 -0.77897 -0.70665 -0.70422 -0.69291 -0.63432 -0.58681 -0.56447 -0.54379 -0.50029 -0.47871 -0.44345 -0.42135 -0.41166 -0.40834 -0.39203 -0.39011 -0.37680 -0.36527 -0.35742 -0.33055 -0.33006 -0.31862 -0.31553 -0.31270 -0.30178 -0.26384 -0.25945 -0.24372 -0.24301 -0.21677 -0.11693 -0.05468 -0.04848 0.00537 0.07902 0.09086 0.09665 0.10364 0.11531 0.11863 0.12673 0.14021 0.15011 0.15833 0.16317 0.16646 0.17580 0.19523 0.19936 0.20393 0.21292 0.23226 0.24767 0.25648 0.26141 0.26968 0.27637 0.28246 0.29253 0.31681 0.32310 0.32754 0.33354 0.34113 0.35347 0.36418 0.37169 0.37739 0.38464 0.39202 0.40448 0.40946 0.42085 0.42654 0.45547 0.46528 0.47702 0.48595 0.50239 0.53045 0.57374 0.57545 0.60433 0.60728 0.62830 0.63948 0.65331 0.69804 0.71471 0.73602 0.76570 0.77790 0.80120 0.86616 0.88189 0.89473 0.91040 0.94670 0.95141 0.97079 0.98569 1.01960 1.04138 1.07538 1.08867 1.09837 1.12205 1.14580 1.17908 1.18007 1.22547 1.27259 1.31195 1.36953 1.47377 1.68102 5.90712 5.92849 5.93904 8.69506 22.28407 22.48082 22.52005 22.53789 22.58420 22.60386 22.65167 22.66253 22.67574 22.75871 41.53817 217.56991 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 Cl O C C C C C C C C C C H H H H H H H H H H H -0.054285 -0.205104 -0.500073 -0.349711 0.211951 0.304512 -0.694130 -0.336592 -0.347647 -0.246192 -0.225651 -0.220489 0.275526 0.248029 0.223223 0.225823 0.204347 0.248708 0.256642 0.276915 0.233191 0.235558 0.235450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.054285 -0.205104 -0.224548 0.121541 0.211951 0.304512 -0.015252 -0.079951 -0.070732 -0.013001 0.009907 0.014961 0.00000 -7.29571580e-01 3.53189152e-02 1.11399135e+00 1.58263596e+02 -3.63777342e+00 1.13928464e+02 -5.68459352e+00 1.40625294e+01 8.29288078e+01 -4.4242 -0.0010 -0.0007 0.0020 4.3390 11.7772 39.4264 54.1582 108.0717 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 39.3871 54.1227 108.0701 132.0589 142.3406 174.6587 190.5311 230.4664 315.7326 337.2178 365.6600 400.0188 426.1965 478.7640 588.8549 613.3676 638.5650 693.3802 721.5721 723.9179 804.9380 829.8256 856.4265 899.6359 946.0135 983.6739 989.1991 992.1431 1011.0906 1028.1436 1036.2086 1080.0635 1092.7864 1134.2975 1172.7413 1175.6739 1196.3894 1232.6468 1261.7839 1315.2828 1323.7746 1352.3147 1388.6004 1389.7515 1436.5598 1458.6216 1475.2566 1480.6425 1489.6087 1565.5773 1595.7672 1611.0343 2984.6679 3019.8043 3064.6967 3072.4776 3089.8213 3101.9611 3131.5797 3142.3967 3153.5293 3162.7820 3172.3476 5.2123 4.3042 2.8519 3.6514 5.9432 2.9798 2.7102 1.6920 3.7823 5.6347 3.9041 2.8019 4.0524 5.1140 5.5059 6.4456 4.4949 1.9526 2.1729 2.8143 2.3125 1.6436 1.2506 2.2809 1.4330 3.1087 2.8300 1.8921 1.3511 2.0224 2.4322 1.5045 1.5409 1.9791 1.2885 1.1010 1.1888 1.7168 1.6244 1.3963 1.3704 1.4946 8.8737 1.2081 2.2713 1.0845 1.0490 2.2054 1.0527 7.4428 6.7512 6.2660 1.0364 1.0613 1.0907 1.0959 1.0983 1.1018 1.0854 1.0883 1.0925 1.0960 1.1012 0.0048 0.0074 0.0196 0.0375 0.0709 0.0536 0.0580 0.0529 0.2221 0.3775 0.3076 0.2642 0.4337 0.6906 1.1249 1.4287 1.0799 0.5531 0.6666 0.8690 0.8828 0.6668 0.5404 1.0876 0.7556 1.7723 1.6316 1.0974 0.8138 1.2596 1.5387 1.0341 1.0842 1.5002 1.0441 0.8966 1.0025 1.5369 1.5237 1.4232 1.4149 1.6104 10.0812 1.3748 2.7616 1.3595 1.3452 2.8487 1.3762 10.7482 10.1290 9.5819 5.4397 5.7022 6.0360 6.0953 6.1781 6.2466 6.2713 6.3316 6.4013 6.4597 6.5292 1.9678 0.5960 0.4942 0.8367 1.0422 1.0578 2.3337 3.7172 6.7441 7.6581 2.5126 0.1337 1.4384 9.6460 29.4935 0.6246 19.7990 50.2259 27.4574 2.5767 29.6443 27.1680 0.5397 44.9992 2.5535 9.5862 4.3663 0.7347 0.6997 1.6131 5.8457 6.5291 12.1759 2.5261 28.7136 2.4642 2.1499 67.0618 76.2068 5.2614 5.2748 22.1316 3.3341 17.4369 23.2804 20.7538 13.0321 1.2303 17.1054 118.5340 45.1131 9.1001 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