Gaussian 09 GINC-KIMIK2069 CBGUSER 000138456 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 161.54469999999998 0 1 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20821.inp" -scrdir="/scratch/" chk=000138456.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 000138456 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 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 10 8 10 25 5 6 12 13 8 14 15 7 16 17 9 20 21 18 19 22 23 24 11 26 27 1.7705 1.2297 1.4372 1.3883 1.0156 1.5325 1.5308 1.0962 1.0966 1.5255 1.097 1.0966 1.5301 1.0971 1.0973 1.5208 1.0965 1.0966 1.0953 1.0955 1.0946 1.0945 1.0944 1.5074 1.0927 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 5 5 5 6 6 12 4 4 4 8 8 14 4 4 4 7 7 16 6 6 6 9 9 20 3 3 3 5 5 18 7 7 7 22 22 23 2 2 3 1 1 1 10 10 26 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 11 11 11 11 11 11 10 25 25 6 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 9 20 21 20 21 21 5 18 19 18 19 19 22 23 24 23 24 24 3 11 11 10 26 27 26 27 27 122.5767 117.797 119.6261 111.1445 110.2567 109.5682 109.0697 109.4703 107.2454 112.5272 109.2948 109.4844 109.6529 108.6588 107.0717 113.357 109.3899 109.1069 109.1005 108.9178 106.7561 113.5621 109.3082 109.3251 108.9618 108.6439 106.8189 112.607 107.2983 109.1481 110.3569 109.5582 107.7314 110.8869 110.8587 110.3545 108.2911 108.1638 108.1888 124.8965 121.8345 113.263 107.9119 108.5079 109.1663 112.6114 109.3547 109.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 25 25 25 8 8 25 25 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 18 19 5 18 19 2 11 2 11 8 14 15 8 14 15 8 14 15 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 1 26 27 1 26 27 89.9935 -148.3817 -31.9071 -89.8376 31.7871 148.2617 0.0074 179.1293 179.8356 -1.0425 177.5559 -60.3726 56.6152 -61.371 60.7006 177.6883 56.4405 178.5121 -64.5002 -178.7708 59.2331 -57.2142 59.4616 -62.5344 -178.9818 -57.5981 -179.5941 63.9585 61.0209 -58.8505 -177.3109 -60.8478 179.2808 60.8204 -177.5667 62.5619 -55.8985 177.0581 -61.0437 55.5565 -60.7847 61.1134 177.7137 55.3956 177.2938 -66.1059 -60.2594 60.0642 179.9089 177.65 -62.0264 57.8183 61.6217 -178.0547 -58.21 59.2026 178.9386 -59.4331 -119.9497 -0.2138 121.4145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4691 LenP2D= 15523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.41D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00179 0.00314 0.00324 0.00359 0.00412 0.00484 0.00916 0.02161 0.03434 0.03460 0.03480 0.03549 0.03847 0.04396 0.04741 0.04811 0.04822 0.04876 0.05209 0.05544 0.05609 0.06144 0.07416 0.08377 0.08423 0.08466 0.08585 0.09763 0.12195 0.12262 0.12294 0.12428 0.13008 0.14734 0.15259 0.15734 0.16006 0.16045 0.16104 0.19146 0.21138 0.21414 0.21922 0.21999 0.22238 0.23432 0.24747 0.25740 0.29201 0.29356 0.29553 0.29838 0.30142 0.30917 0.33810 0.33992 0.34008 0.34027 0.34060 0.34070 0.34088 0.34100 0.34241 0.34271 0.34293 0.34309 0.34526 0.34588 0.36313 0.36742 0.41838 0.45523 0.47874 0.86900 RFO step: Lambda=-1.27915268D-09. 1 2 3 0.00141402 0.00000150 0.00000000 0.00000111 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.59616 2.40410 2.78635 2.58628 1.93501 2.92100 2.92096 2.09803 2.09927 2.92157 2.09280 2.09607 2.92123 2.09744 2.09800 2.91771 2.09610 2.09625 2.09370 2.08597 2.09089 2.09079 2.08902 2.89294 2.07760 2.07802 2.13512 2.09120 2.05657 1.97013 1.91822 1.90786 1.89819 1.90576 1.86042 1.99236 1.91960 1.90454 1.90152 1.87885 1.86217 1.97768 1.90808 1.90679 1.90694 1.90619 1.85408 1.97060 1.90586 1.90516 1.91190 1.91187 1.85484 1.97683 1.89635 1.85782 1.91686 1.92444 1.88876 1.93740 1.93746 1.94602 1.87797 1.88122 1.88098 2.18241 2.03401 2.06673 2.01378 1.84753 1.84707 1.91459 1.91454 1.92390 1.88992 -2.25818 -0.22767 -1.22479 0.91030 2.94080 0.01655 -3.13420 3.13176 -0.01898 3.08130 -1.05854 0.97859 -1.07950 1.06384 3.10097 0.95666 3.10000 -1.14605 -3.13634 1.01539 -1.00679 1.01319 -1.11827 -3.14045 -1.01051 3.14123 1.11904 1.11973 -1.00390 -3.08378 -1.03342 3.12613 1.04625 -3.04646 1.11309 -0.96679 3.13663 -1.01517 1.00578 -1.01448 1.11691 3.13786 1.00674 3.13813 -1.12411 -1.04373 1.04421 -3.14148 3.11147 -1.08377 1.01372 1.08334 -3.11190 -1.01441 -3.12346 -1.03936 1.07627 0.02651 2.11061 -2.05694 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00004 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00011 -0.00009 -0.00006 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00272 0.00270 0.00266 0.00254 0.00252 0.00248 -0.00007 0.00004 0.00010 0.00021 -0.00024 -0.00018 -0.00019 -0.00026 -0.00020 -0.00021 -0.00024 -0.00018 -0.00019 -0.00008 -0.00008 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00003 -0.00011 -0.00008 -0.00005 -0.00013 -0.00010 -0.00009 -0.00017 -0.00014 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00027 -0.00028 -0.00026 -0.00037 -0.00038 -0.00036 0.00000 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00008 -0.00010 -0.00008 -0.00002 -0.00003 -0.00001 0.00006 0.00009 0.00000 0.00003 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00008 -0.00006 -0.00011 -0.00011 -0.00009 0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00003 -0.00006 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00008 -0.00008 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00264 0.00260 0.00258 0.00252 0.00249 0.00246 -0.00001 0.00013 0.00010 0.00024 -0.00029 -0.00024 -0.00025 -0.00030 -0.00025 -0.00027 -0.00029 -0.00023 -0.00025 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00007 -0.00004 -0.00011 -0.00008 -0.00006 -0.00013 -0.00010 -0.00009 -0.00016 -0.00013 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00035 -0.00036 -0.00032 -0.00048 -0.00048 -0.00045 3.59621 2.40409 2.78631 2.58627 1.93502 2.92103 2.92096 2.09804 2.09927 2.92157 2.09280 2.09608 2.92123 2.09744 2.09799 2.91771 2.09610 2.09625 2.09372 2.08597 2.09089 2.09080 2.08902 2.89294 2.07760 2.07801 2.13521 2.09116 2.05652 1.97013 1.91826 1.90785 1.89815 1.90576 1.86042 1.99237 1.91958 1.90450 1.90157 1.87884 1.86219 1.97769 1.90809 1.90677 1.90694 1.90619 1.85408 1.97060 1.90586 1.90515 1.91191 1.91187 1.85484 1.97684 1.89645 1.85774 1.91678 1.92453 1.88874 1.93740 1.93747 1.94602 1.87796 1.88122 1.88098 2.18247 2.03397 2.06671 2.01380 1.84752 1.84704 1.91460 1.91453 1.92392 1.89256 -2.25557 -0.22509 -1.22226 0.91279 2.94327 0.01654 -3.13407 3.13186 -0.01874 3.08102 -1.05877 0.97834 -1.07981 1.06359 3.10070 0.95637 3.09977 -1.14630 -3.13639 1.01533 -1.00685 1.01311 -1.11835 -3.14053 -1.01057 3.14116 1.11897 1.11969 -1.00401 -3.08386 -1.03348 3.12601 1.04615 -3.04656 1.11293 -0.96693 3.13658 -1.01521 1.00573 -1.01451 1.11689 3.13783 1.00671 3.13811 -1.12413 -1.04376 1.04419 -3.14151 3.11143 -1.08381 1.01368 1.08331 -3.11194 -1.01445 -3.12381 -1.03971 1.07595 0.02603 2.11013 -2.05739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.005749 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.682014e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 10 8 10 25 5 6 12 13 8 14 15 7 16 17 9 20 21 18 19 22 23 24 11 26 27 1.903 1.2722 1.4745 1.3686 1.024 1.5457 1.5457 1.1102 1.1109 1.546 1.1075 1.1092 1.5458 1.1099 1.1102 1.544 1.1092 1.1093 1.1079 1.1038 1.1064 1.1064 1.1055 1.5309 1.0994 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 10 5 5 5 6 6 12 4 4 4 8 8 14 4 4 4 7 7 16 6 6 6 9 9 20 3 3 3 5 5 18 7 7 7 22 22 23 2 2 3 1 1 1 10 10 26 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 11 11 11 11 11 11 10 25 25 6 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 9 20 21 20 21 21 5 18 19 18 19 19 22 23 24 23 24 24 3 11 11 10 26 27 26 27 27 122.3332 119.8167 117.8329 112.8802 109.9061 109.3124 108.7583 109.1917 106.5942 114.1536 109.9848 109.1221 108.9492 107.6502 106.6944 113.3129 109.3247 109.2511 109.2597 109.2167 106.2311 112.9072 109.1975 109.1574 109.544 109.5423 106.2746 113.264 108.6531 106.4452 109.8281 110.2626 108.2182 111.0049 111.0085 111.4985 107.5995 107.7858 107.7721 125.043 116.5401 118.4149 115.3812 105.8559 105.8291 109.6982 109.6948 110.2312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 25 25 25 8 8 25 25 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 5 18 19 5 18 19 2 11 2 11 8 14 15 8 14 15 8 14 15 7 16 17 7 16 17 7 16 17 3 18 19 3 18 19 3 18 19 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 1 26 27 1 26 108.2846 -129.3839 -13.0446 -70.1751 52.1564 168.4957 0.948 -179.5765 179.4368 -1.0877 176.5457 -60.6496 56.0693 -61.851 60.9537 177.6725 54.8124 177.6171 -65.6641 -179.6992 58.1777 -57.685 58.0512 -64.0719 -179.9346 -57.8978 179.9791 64.1164 64.156 -57.5192 -176.6876 -59.2104 179.1143 59.9459 -174.5495 63.7752 -55.3932 179.7155 -58.1649 57.6268 -58.1252 63.9944 179.7862 57.6821 179.8016 -64.4066 -59.8012 59.8291 -179.9935 178.274 -62.0957 58.0817 62.071 -178.2987 -58.1213 -178.9611 -59.5508 61.666 1.5189 120.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 161.54469999999998 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.069330 0.000000 3.656815 2.322308 0.000000 6.518228 4.587336 3.007834 0.000000 5.943300 3.548183 2.465409 1.532489 0.000000 7.806437 5.654445 4.430164 1.530820 2.526740 0.000000 8.681705 6.876606 5.427246 2.557691 3.907431 1.530078 0.000000 4.872746 2.872797 1.437151 2.543063 1.525539 3.894700 5.099235 0.000000 10.035599 8.062570 6.827303 3.919904 5.077856 2.552287 1.520763 6.414074 0.000000 2.654987 1.229718 1.388336 4.035792 3.321246 5.276143 6.326550 2.478200 7.636721 0.000000 1.770549 2.395861 2.419298 4.950786 4.586441 6.169548 6.974628 3.787128 8.310707 1.507442 0.000000 5.911581 4.346205 2.708509 1.096216 2.171059 2.154447 2.792055 2.808396 4.222410 3.609532 4.242526 0.000000 6.902013 5.233062 3.323951 1.096629 2.162605 2.159889 2.783967 2.759534 4.189644 4.566387 5.430807 1.765523 0.000000 5.780245 3.106713 2.734891 2.159385 1.097005 2.763613 4.197978 2.157862 5.217311 3.136606 4.398347 2.502177 3.065379 0.000000 6.832603 4.290160 3.390168 2.161517 1.096607 2.736350 4.167748 2.144820 5.153350 4.239902 5.590333 3.072363 2.519806 1.764166 0.000000 7.699312 5.399485 4.597702 2.159209 2.755461 1.097100 2.154847 4.189792 2.800386 5.175307 6.047227 2.496456 3.064320 2.537545 3.059758 0.000000 8.478772 6.124327 4.980226 2.155737 2.735017 1.097312 2.152654 4.148819 2.756079 5.875320 6.928765 3.057920 2.508028 3.076778 2.485705 1.761211 0.000000 5.396958 3.830822 2.049661 2.787988 2.165496 4.191820 5.230491 1.095270 6.591720 3.293584 4.422666 3.157586 2.553350 3.069391 2.499298 4.728596 4.344113 0.000000 4.845539 2.575462 2.073260 3.483715 2.155543 4.677430 6.003646 1.095514 7.226170 2.618414 4.065887 3.811664 3.750725 2.491217 2.444182 4.846833 4.787275 1.769358 0.000000 8.266459 6.743602 5.300244 2.808113 4.223342 2.157078 1.096515 5.268352 2.144473 6.092481 6.519563 2.595613 3.139263 4.402005 4.726083 2.485764 3.057737 5.471475 6.229806 0.000000 8.945652 7.303896 5.584808 2.765915 4.183843 2.157374 1.096624 5.193872 2.140464 6.654013 7.295088 3.090344 2.540686 4.718217 4.361630 3.059571 2.516954 5.092542 6.148870 1.760906 0.000000 10.589978 8.434799 7.218184 4.227906 5.218341 2.820204 2.167425 6.595875 1.094570 8.090749 8.912475 4.768221 4.388620 5.433522 5.060487 3.177939 2.576301 6.704472 7.326798 3.062852 2.496021 0.000000 10.020901 7.951367 7.000559 4.256597 5.250047 2.818257 2.167047 6.656099 1.094536 7.633594 8.287172 4.462943 4.764575 5.158094 5.378916 2.621932 3.107279 7.000358 7.395748 2.502961 3.059825 1.774287 0.000000 10.691905 8.921509 7.564108 4.713752 5.999314 3.494758 2.160593 7.250615 1.094380 8.402093 8.948310 4.884928 4.853103 6.186353 6.128303 3.792740 3.761327 7.353711 8.126553 2.468208 2.465892 1.772736 1.772988 0.000000 3.833114 3.210285 1.015619 3.061553 3.003230 4.535246 5.277181 2.111451 6.752558 2.086387 2.536033 2.562743 3.167324 3.425419 3.943286 4.838635 5.183891 2.303312 2.934808 5.039848 5.311272 7.217914 7.021862 7.369573 0.000000 2.357325 3.294367 2.490210 4.806973 4.737588 6.085808 6.697080 3.925877 8.098724 2.175513 1.092661 3.997355 5.128065 4.746381 5.770766 6.109570 6.902019 4.345442 4.430941 6.172635 6.900195 8.744883 8.181772 8.634567 2.152024 0.000000 2.366705 2.720644 3.147968 5.225076 4.945980 6.246243 6.996530 4.439513 8.226791 2.135456 1.093327 4.429639 5.860938 4.549920 5.980530 5.953879 7.078855 5.197563 4.729731 6.447339 7.455779 8.903252 8.073099 8.847771 3.299512 1.782162 0.000000 2.2878071 0.2599536 0.2475992 -9.93225 -9.89237 -9.89203 -9.88714 -9.88696 -9.87763 -9.17475 -7.00089 -6.98625 -6.98599 -0.97227 -0.86223 -0.80187 -0.73843 -0.70518 -0.66564 -0.63068 -0.58468 -0.55464 -0.52627 -0.51919 -0.47878 -0.45039 -0.43040 -0.42098 -0.40632 -0.39632 -0.38697 -0.37132 -0.36335 -0.35730 -0.34332 -0.33173 -0.32606 -0.30826 -0.29567 -0.28874 -0.28074 -0.27542 -0.26133 -0.25517 -0.22316 -0.21171 -0.04327 0.02409 0.04616 0.08335 0.08898 0.09863 0.10802 0.11524 0.12413 0.13735 0.14066 0.14457 0.15273 0.15938 0.16744 0.17141 0.17833 0.18540 0.18792 0.19345 0.20162 0.22005 0.22520 0.23141 0.24031 0.24726 0.25868 0.26145 0.27378 0.28263 0.29069 0.29744 0.31481 0.31668 0.33279 0.33937 0.34909 0.35808 0.36897 0.38134 0.39228 0.42586 0.44328 0.46004 0.48435 0.48793 0.50112 0.51021 0.52535 0.53973 0.57042 0.61037 0.62057 0.63088 0.69350 0.69443 0.72795 0.74215 0.78375 0.81480 0.82708 0.85966 0.89301 0.90586 0.93336 0.94735 0.96735 0.99023 0.99485 1.00968 1.02029 1.06243 1.08793 1.09019 1.09973 1.12841 1.13431 1.15530 1.16088 1.18467 1.22088 1.23828 1.25906 1.32612 1.42639 1.46219 1.67912 5.89853 5.90481 5.91082 8.66679 22.38853 22.48402 22.56155 22.57901 22.60614 22.64964 22.67652 22.68659 31.46205 41.54838 217.54811 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 -100.69420 -18.73867 -14.03323 -10.00671 -9.95687 -9.93225 -9.89237 -9.89203 -9.88714 -9.88696 -9.87763 -9.17475 -7.00089 -6.98625 -6.98599 -0.97227 -0.86223 -0.80187 -0.73843 -0.70518 -0.66564 -0.63068 -0.58468 -0.55464 -0.52627 -0.51919 -0.47878 -0.45039 -0.43040 -0.42098 -0.40632 -0.39632 -0.38697 -0.37132 -0.36335 -0.35730 -0.34332 -0.33173 -0.32606 -0.30826 -0.29567 -0.28874 -0.28074 -0.27542 -0.26133 -0.25517 -0.22316 -0.21171 -0.04327 0.02409 0.04616 0.08335 0.08898 0.09863 0.10802 0.11524 0.12413 0.13735 0.14066 0.14457 0.15273 0.15938 0.16744 0.17141 0.17833 0.18540 0.18792 0.19345 0.20162 0.22005 0.22520 0.23141 0.24031 0.24726 0.25868 0.26145 0.27378 0.28263 0.29069 0.29744 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8.715753 4.467589 4.813563 5.228764 5.461843 2.618313 3.161718 7.080742 7.489351 2.548111 3.108391 1.785677 0.000000 8.743773 9.568166 7.740694 4.780129 6.092376 3.538555 2.203850 7.370838 1.105462 8.825878 9.437553 4.931922 4.935705 6.289423 6.237097 3.819799 3.816625 7.468733 8.254479 2.529210 2.529474 1.787041 1.786846 0.000000 2.452394 3.229983 1.023963 3.026187 2.946323 4.481416 5.225853 2.173476 6.698610 2.056737 2.612717 2.461044 3.223270 3.287241 3.942715 4.740098 5.179044 2.492597 3.004253 4.917704 5.336074 7.212986 6.907339 7.348515 0.000000 2.444056 2.696874 3.212073 5.688701 5.171275 6.792473 7.652262 4.509434 8.886879 2.164930 1.099418 4.999709 6.300308 4.755414 6.150340 6.514428 7.559072 5.294290 4.620308 7.152726 8.110850 9.517195 8.709967 9.581390 3.374434 0.000000 2.443818 2.710941 3.194010 6.189574 5.610130 7.534628 8.392163 4.499201 9.773291 2.165052 1.099640 5.597086 6.526703 5.503626 6.506802 7.491271 8.211277 4.994344 4.529065 7.961934 8.637194 10.334941 9.774154 10.447424 3.354229 1.803904 0.000000 1.2901121 0.3201677 0.2704825 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= 143 143 143 143 143 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25478 LenC2= 4721 LenP2D= 15453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.37D-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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -903.495658724593 -903.461126180424 0.034532544169 -903.673784546650 -0.212658366226 -903.654554162347 0.019230384303 -903.788146977899 -0.133592815552 -903.810482327418 -0.022335349519 -903.810983063483 -0.000500736064 -903.811088819703 -0.000105756220 -903.811094092157 -0.000005272455 -903.811105262151 -0.000011169994 -903.811105332601 -0.000000070450 -903.811105288854 0.000000043747 -903.811105400255 -0.000000111401 -903.811105419841 -0.000000019586 -903.811105420311 -0.000000000470 -903.811105420341 -0.000000000031 -903.811105420337 0.000000000004 -903.811105420 17 9.009902457206e+02 -3.498695276197e+03 1.007963422677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. -1.53213963e+00 -5.26614717e-01 1.19686596e+00 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 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043957321 0.001783568 0.005273990 0.005389968 0.029971475 -0.037098761 0.014250350 -0.012075372 -0.002530440 -0.003053193 0.003998157 -0.006429355 -0.003041641 -0.002914496 0.002027539 -0.001969854 -0.002802684 0.003540057 0.002446382 0.000343128 0.001347702 -0.004969489 0.013688433 -0.001694333 -0.002565997 -0.001139280 -0.001016708 -0.018709596 -0.017097513 0.034370628 -0.027649429 -0.012293352 -0.000873975 0.004127543 -0.006926913 0.000614365 -0.001910555 0.001849011 0.008609724 0.002713506 -0.000434557 -0.005919708 -0.003648837 0.006508706 -0.000855106 0.001588518 -0.001178091 -0.007769990 -0.003285386 0.007274480 -0.001244495 -0.003230505 0.004684394 0.006422521 0.005080725 0.002912182 -0.002710623 0.004209677 -0.007113804 0.001439499 0.000309566 0.001499444 0.008329913 -0.004170152 0.006173946 -0.000909146 -0.000495326 -0.001659513 -0.007451402 -0.006012312 -0.004411650 0.001614461 0.001349284 -0.003543799 0.002266067 -0.001744037 -0.003649042 0.004558817 0.001033470 -0.003446857 -0.003911241 0.043957321 0.010302431 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.830417460423 -903.831004476159 -0.000587015736 -903.830997643689 0.000006832470 -903.831007490852 -0.000009847163 -903.831008351095 -0.000000860243 -903.831204809248 -0.000196458153 -903.831204921900 -0.000000112652 -903.831204902171 0.000000019728 -903.831204931999 -0.000000029827 -903.831204934464 -0.000000002466 -903.831204934625 -0.000000000161 -903.831204934638 -0.000000000013 -903.831204934636 0.000000000002 -903.831204935 13 9.002261853972e+02 -3.486576762693e+03 1.002315655260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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. (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 -100.704712 -18.743832 -14.036458 -10.015015 -9.971118 -9.938528 -9.901027 -9.897775 -9.892525 -9.892377 -9.882292 -9.183327 -7.008800 -6.996012 -6.995038 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-0.00441 -0.01305 -0.01330 0.07569 0.02779 0.05967 -0.02876 0.00967 -0.03815 -0.02859 0.00084 -0.00144 -0.00181 -0.04274 -0.00622 -0.05208 -0.14685 -0.04457 0.00709 -0.06427 -0.33012 0.29616 0.37381 0.27679 0.32930 -0.81859 0.65772 -0.72411 0.15980 -0.21300 0.37167 0.32448 -0.71309 0.04275 0.07892 0.86784 1.10520 0.48130 0.45347 -0.02381 -0.13480 -0.00954 0.10865 -0.02077 -0.24749 -0.80418 -0.11929 -0.52671 -0.32226 0.17702 0.44497 0.19603 0.12587 -0.21826 -0.18372 -0.14156 0.18119 0.15064 0.10132 -0.48444 0.04017 0.08043 0.05194 0.16014 -0.35361 0.23479 0.38697 0.00017 -0.37219 0.34672 0.18210 -0.09646 0.26763 0.34841 0.33372 -0.08092 0.20259 -0.16105 -0.52297 -0.17179 -0.88452 -0.50686 0.80747 -0.61270 -0.82929 -0.21901 -0.10859 -0.08084 -0.14264 0.16539 0.35477 -2.20886 -0.25919 0.05504 -0.25484 0.20443 0.05005 -0.13946 -0.52460 -0.97767 0.21845 -0.35105 -0.10592 -0.16024 0.08547 0.15800 0.16442 0.04781 -0.05291 -0.00675 -0.14283 -0.00888 -0.03011 -0.11537 0.00562 -0.01092 -0.00913 0.00031 -0.01162 0.00996 0.00013 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 N 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 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 0.74383 1.22403 0.97411 1.01204 1.08232 0.92765 1.79928 1.79469 1.79333 0.22805 0.22847 0.22855 0.87372 0.81441 0.79788 0.92030 0.84704 0.79939 1.13254 0.85918 0.97487 0.86263 1.18679 1.13566 1.04721 0.40579 0.34850 0.31443 1.15917 0.83118 0.82828 0.68613 1.02003 1.01699 1.07359 0.21249 0.22147 0.29783 1.17431 0.81425 0.72416 0.61488 0.86901 0.89902 0.88540 0.08069 0.15548 0.15331 1.17430 0.81423 0.72535 0.61462 0.85908 0.90460 0.89244 0.04742 0.16365 0.16054 1.17432 0.81424 0.72512 0.61313 0.86261 0.89999 0.88746 0.05970 0.15473 0.15327 1.17431 0.81429 0.72453 0.60743 0.86223 0.89902 0.88818 0.06317 0.16549 0.15604 1.17431 0.81425 0.73093 0.64681 0.87630 0.81105 0.94739 0.08708 0.10517 0.20348 1.17426 0.81437 0.72499 0.68465 0.87721 0.91652 0.90578 0.15617 0.22951 0.20961 1.17454 0.81427 0.79503 0.19946 0.83030 0.85734 0.79916 0.10721 0.04215 0.09886 1.17449 0.81401 0.73840 0.81925 0.92277 0.82423 0.84368 0.21146 0.12479 0.17914 0.51414 0.29313 0.51322 0.29932 0.51192 0.26962 0.51185 0.28843 0.51315 0.29426 0.51306 0.30032 0.51339 0.27194 0.50798 0.23365 0.51391 0.29013 0.51406 0.29176 0.51082 0.27932 0.51080 0.27820 0.51121 0.27190 0.48647 0.19084 0.50481 0.20120 0.50470 0.20030 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 Cl O N C C C C C C C C H H H H H H H H H H H H H H H H -0.089105 -0.267587 -0.347139 -0.370503 -0.356220 -0.344565 -0.354688 -0.396768 -0.693086 0.281666 -0.652225 0.192738 0.187467 0.218459 0.199719 0.192590 0.186624 0.214666 0.258371 0.195961 0.194181 0.209868 0.211001 0.216895 0.322694 0.293990 0.294998 0.00000 -8.58624481e-01 -4.19637776e-02 5.12009315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1824 -0.1067 1.3014 2.5432 -79.4089 -78.2870 -78.5517 -4.6897 2.8848 5.5598 -0.6597 0.4622 0.1975 -4.6897 2.8848 5.5598 14.5941 82.2331 -41.2013 -9.8671 4.1318 -1.1290 -8.0940 20.7192 -19.6208 16.6670 -4130.9412 -889.8922 -345.9929 21.4892 -21.9038 136.1730 148.3154 -47.2562 145.2555 -863.9032 -791.8462 -204.0335 94.7742 -36.0539 34.0325 0 -903.8312049 2.628E-9 3.343E-6 -0.49048,0.3436149,0.146865,-3.4867038,2.1448028,4.1335557 C01 [X(C8H16Cl1N1O1)] -0.8586245 -0.0419638 0.5120093 @ 0.000000271 -0.000005860 -0.000000169 0.000001113 -0.000006804 0.000001503 0.000000211 0.000015892 -0.000000495 -0.000000063 -0.000001071 0.000000580 -0.000003933 0.000004634 -0.000000005 -0.000000316 0.000000100 0.000002094 0.000000510 0.000000359 0.000001339 0.000006376 -0.000010686 0.000003006 -0.000000833 0.000000963 0.000003286 0.000000630 0.000005474 -0.000003708 0.000002259 0.000002455 -0.000010593 -0.000000476 0.000000110 -0.000000897 0.000001395 -0.000000037 0.000001661 -0.000000291 0.000000349 0.000000663 -0.000001260 0.000001307 0.000000660 -0.000001591 0.000000936 0.000001111 0.000000608 0.000001053 0.000002706 -0.000000723 -0.000003567 -0.000001141 0.000001069 -0.000003807 -0.000004024 -0.000000090 0.000000372 0.000001424 0.000001035 0.000000690 0.000001838 -0.000000468 0.000001510 0.000003499 -0.000001396 0.000001868 0.000002258 -0.000000374 0.000001005 0.000002801 0.000001428 -0.000004319 -0.000002953 -0.000002770 -0.000001050 -0.000002963 -0.000002320 -0.000001876 -0.000003483 161.54469999999998 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000138456 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.54469999999998 0 1 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14324.inp" -scrdir="/scratch/" chk=000138456-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 000138456 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 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000068 0.127865 0.032091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.732324e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 680.2036999436 150 340 150 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.54469999999998 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081884 0.000000 3.042087 2.343292 0.000000 5.149974 5.009085 3.127455 0.000000 5.207953 3.871923 2.522894 1.545729 0.000000 6.393601 6.212038 4.565597 1.545704 2.576117 0.000000 6.862118 7.445814 5.567752 2.582652 3.961819 1.545849 0.000000 4.488132 2.894972 1.474473 2.595222 1.546028 3.969030 5.176893 0.000000 8.253726 8.690023 6.976801 3.960423 5.151253 2.575187 1.543985 6.511767 0.000000 2.909038 1.272195 1.368597 4.319874 3.510154 5.635527 6.697758 2.491127 8.035196 0.000000 1.903006 2.387994 2.492112 5.288834 4.786201 6.562801 7.411691 3.879061 8.756051 1.530879 0.000000 4.253630 4.841578 2.835180 1.110231 2.188720 2.173826 2.804247 2.867964 4.243330 3.952441 4.642582 0.000000 5.440873 5.515108 3.441723 1.110885 2.181539 2.179953 2.810136 2.804527 4.247233 4.769218 5.735795 1.780770 0.000000 5.218452 3.600585 2.769428 2.187660 1.107461 2.834597 4.273912 2.174548 5.301846 3.395605 4.601436 2.533424 3.100671 0.000000 6.271224 4.520552 3.446380 2.177816 1.109195 2.785783 4.232838 2.158800 5.244409 4.375556 5.754892 3.099192 2.544443 1.778351 0.000000 6.436218 6.073780 4.732677 2.180960 2.805753 1.109919 2.180245 4.270245 2.803855 5.594636 6.463248 2.528299 3.096055 2.610502 3.103390 0.000000 7.276744 6.625091 5.121408 2.180224 2.800833 1.110212 2.179903 4.230972 2.799807 6.200550 7.289692 3.091082 2.534488 3.162435 2.550933 1.775767 0.000000 4.864337 3.728562 2.108694 2.832191 2.186267 4.252698 5.294101 1.107938 6.683872 3.246151 4.509781 3.208844 2.586804 3.093811 2.515779 4.798424 4.411285 0.000000 5.064017 2.420097 2.077038 3.540545 2.188775 4.759631 6.090842 1.103847 7.333275 2.533350 4.053924 3.878162 3.802739 2.513506 2.464714 4.933891 4.878066 1.791846 0.000000 6.215665 7.330915 5.406103 2.811697 4.252679 2.178910 1.109209 5.315926 2.181757 6.463832 6.962509 2.576128 3.135559 4.459987 4.771303 2.532988 3.094007 5.501514 6.289811 0.000000 7.076412 7.789434 5.744125 2.806885 4.246141 2.178450 1.109291 5.279803 2.181797 6.989852 7.730443 3.125246 2.576982 4.801489 4.429678 3.093847 2.534744 5.162137 6.242058 1.774968 0.000000 8.979577 9.027503 7.385610 4.281771 5.306151 2.842209 2.198368 6.710753 1.106450 8.475549 9.344314 4.807184 4.467696 5.524804 5.164407 3.167241 2.613516 6.818859 7.449164 3.108342 2.547937 0.000000 8.314037 8.632449 7.124240 4.284896 5.311300 2.842461 2.198377 6.739299 1.106401 8.044518 8.715753 4.467588 4.813563 5.228764 5.461843 2.618313 3.161717 7.080742 7.489351 2.548110 3.108391 1.785677 0.000000 8.743772 9.568167 7.740695 4.780128 6.092376 3.538556 2.203849 7.370838 1.105462 8.825878 9.437553 4.931922 4.935705 6.289423 6.237097 3.819800 3.816625 7.468734 8.254479 2.529210 2.529474 1.787042 1.786846 0.000000 2.452393 3.229983 1.023963 3.026188 2.946324 4.481416 5.225854 2.173477 6.698610 2.056737 2.612717 2.461044 3.223271 3.287242 3.942716 4.740099 5.179045 2.492597 3.004254 4.917704 5.336075 7.212986 6.907340 7.348515 0.000000 2.444056 2.696874 3.212072 5.688702 5.171275 6.792472 7.652262 4.509434 8.886878 2.164930 1.099418 4.999709 6.300308 4.755414 6.150340 6.514427 7.559072 5.294290 4.620308 7.152726 8.110850 9.517195 8.709966 9.581389 3.374433 0.000000 2.443818 2.710941 3.194010 6.189574 5.610130 7.534628 8.392163 4.499201 9.773291 2.165052 1.099640 5.597087 6.526704 5.503626 6.506803 7.491271 8.211278 4.994345 4.529066 7.961934 8.637194 10.334941 9.774154 10.447425 3.354229 1.803904 0.000000 C8H16ClNO 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 0 161.54469999999998 AuxInfo=1/0/N:9,7,6,4,5,8,11,10,1,3,2/CRV:8.3,11.1/rA:27ClO1NCCCCCCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s2s3;s1s10;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s9;s3;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2901120 0.3201677 0.2704825 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= 5253 NPrTT= 25478 LenC2= 4721 LenP2D= 15453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.37D-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= 146 146 146 146 146 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -903.527528805460 -903.170423793877 0.357105011583 -903.632711329048 -0.462287535171 -903.726372199177 -0.093660870129 -903.793929506161 -0.067557306983 -903.826985364328 -0.033055858167 -903.830870701792 -0.003885337465 -903.831157353211 -0.000286651419 -903.831165658924 -0.000008305713 -903.831222618670 -0.000056959746 -903.831222082352 0.000000536318 -903.831222843672 -0.000000761320 -903.831222894371 -0.000000050699 -903.831222913704 -0.000000019332 -903.831222913837 -0.000000000134 -903.831222913864 -0.000000000027 -903.831222913872 -0.000000000008 -903.831222914 17 9.002260051497e+02 -3.486576401671e+03 1.002315473664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862838. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.83D-15 1.19D-09 XBig12= 1.39D+02 5.95D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.83D-15 1.19D-09 XBig12= 2.54D+01 1.54D+00. 81 vectors produced by pass 2 Test12= 5.83D-15 1.19D-09 XBig12= 9.40D-02 4.70D-02. 81 vectors produced by pass 3 Test12= 5.83D-15 1.19D-09 XBig12= 4.42D-05 7.98D-04. 36 vectors produced by pass 4 Test12= 5.83D-15 1.19D-09 XBig12= 3.54D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.19D-09 XBig12= 4.51D-13 1.01D-07. 1 vectors produced by pass 6 Test12= 5.83D-15 1.19D-09 XBig12= 1.47D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.520 -3.565 111.027 8.545 -5.425 84.263 164.686 -15.241 200.023 26.880 -26.206 147.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT805.800S 2017-07-12T15:15:29.000+02:00 -100.70473 -18.74383 -14.03646 -10.01501 -9.97113 -9.93853 -9.90103 -9.89777 -9.89252 -9.89237 -9.88229 -9.18334 -7.00881 -6.99603 -6.99505 -0.95639 -0.85580 -0.77999 -0.73223 -0.69913 -0.66229 -0.63807 -0.58673 -0.54946 -0.52776 -0.51635 -0.47327 -0.43871 -0.43113 -0.41768 -0.39749 -0.39198 -0.37947 -0.37004 -0.36050 -0.35302 -0.34044 -0.32963 -0.32523 -0.30736 -0.29403 -0.28840 -0.28162 -0.27952 -0.27543 -0.26798 -0.22461 -0.21575 -0.04449 -0.03054 0.05895 0.07979 0.08489 0.09508 0.09967 0.10902 0.12723 0.13557 0.13971 0.14262 0.15320 0.15509 0.16256 0.16918 0.17509 0.17755 0.17829 0.18815 0.19834 0.21560 0.22084 0.22334 0.23710 0.25089 0.25533 0.25942 0.26916 0.27479 0.27578 0.29653 0.30148 0.30945 0.32021 0.33743 0.34269 0.34814 0.36652 0.39081 0.39365 0.41199 0.43419 0.44003 0.47323 0.48100 0.49093 0.50538 0.50822 0.52845 0.56592 0.59305 0.60313 0.64563 0.67756 0.68917 0.71049 0.76060 0.79659 0.82238 0.83030 0.85174 0.86808 0.89505 0.92447 0.93975 0.96906 0.98551 0.99652 1.01032 1.01817 1.04266 1.06946 1.07683 1.08131 1.11997 1.13587 1.14117 1.16774 1.18858 1.20041 1.22864 1.23787 1.31813 1.41770 1.46763 1.65340 5.88432 5.90231 5.91743 8.67241 22.37052 22.47901 22.55835 22.55926 22.60136 22.63936 22.66210 22.67492 31.46462 41.53552 217.54882 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 Cl O N C C C C C C C C H H H H H H H H H H H H H H H H -0.089041 -0.267610 -0.347147 -0.370492 -0.356021 -0.344521 -0.354661 -0.397013 -0.693111 0.281757 -0.652393 0.192728 0.187455 0.218406 0.199675 0.192570 0.186607 0.214730 0.258420 0.195946 0.194157 0.209871 0.211007 0.216904 0.322699 0.294024 0.295055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N C C C C C C C C -0.089041 -0.267610 -0.024448 0.009691 0.062060 0.034656 0.035441 0.076137 -0.055329 0.281757 -0.063313 0.00000 -8.35576559e-01 3.06095117e-01 -4.57211426e-01 1.23520290e+02 -3.56453839e+00 1.11026858e+02 8.54520779e+00 -5.42460600e+00 8.42634694e+01 -9.7689 -0.0010 0.0009 0.0016 6.7417 8.8150 13.2409 29.4622 55.1419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1159 29.3579 54.9599 71.2712 89.6228 110.8901 127.4828 143.8757 184.3288 218.4650 232.4156 308.9388 339.6725 378.3354 402.5556 494.5705 569.0809 597.3418 660.9516 664.7893 724.3905 745.8369 801.3855 857.3390 886.6034 906.1744 911.9453 946.0137 998.4180 1030.8146 1061.6958 1077.8365 1105.6275 1123.2245 1137.3918 1149.9727 1202.1507 1229.6403 1250.9391 1253.5167 1257.3230 1281.3648 1290.2819 1293.8605 1316.7156 1349.7475 1353.8793 1364.1323 1392.8607 1418.1163 1456.8165 1461.4185 1464.4718 1470.0372 1478.1621 1480.0130 1488.0988 1513.2788 1613.1470 2948.1614 2956.7587 2968.2349 2973.5101 2977.8733 2987.5603 2989.1869 3004.4758 3029.2339 3046.5002 3069.7031 3072.3594 3073.0562 3073.9441 3154.9792 3511.7680 5.8579 5.5269 1.5854 3.6707 2.6815 3.9350 1.7580 2.5443 4.1147 4.4864 1.1310 2.4781 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