Gaussian 09 GINC-KIMIK2075 CBGUSER 000178363 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8077.inp" -scrdir="/scratch/" chk=000178363.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 000178363 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 3 4 4 8 4 5 6 7 8 9 14 15 16 17 18 19 10 11 20 12 21 12 22 13 23 24 25 1.4351 1.4324 1.4735 1.387 1.5291 1.4802 1.4757 1.4722 1.4024 1.3855 1.0951 1.0951 1.0951 1.0945 1.0944 1.0946 1.3812 1.399 1.0851 1.3946 1.0846 1.4049 1.0876 1.4924 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 4 4 5 1 1 2 2 3 3 3 8 3 3 3 14 14 15 4 4 4 17 17 18 2 2 5 5 5 11 8 8 12 9 9 12 10 10 11 12 12 12 23 23 24 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 5 6 5 6 6 2 7 3 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 11 20 20 12 21 21 12 22 22 11 13 13 23 24 25 24 25 25 105.7284 118.3372 115.8062 102.0957 120.9108 123.0806 117.743 116.2764 109.1689 118.0656 124.0789 109.6995 130.8979 119.4025 110.6227 110.9002 112.3079 107.9511 106.975 107.8916 112.5438 110.4325 110.1997 108.1151 107.4643 107.9242 113.0511 124.0734 122.8718 118.7835 121.0526 120.1638 117.4746 120.8775 121.6477 120.8372 118.9731 120.1895 120.6302 119.7674 119.6024 110.0577 111.2996 110.978 108.5892 108.818 106.9986 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 4 4 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 1 1 1 2 2 2 3 3 3 3 3 9 9 3 3 8 8 2 2 5 5 5 5 20 20 8 8 21 21 9 9 22 22 10 10 10 11 11 11 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 4 4 8 8 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 3 7 5 10 2 7 2 7 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 11 20 11 20 12 21 12 21 12 22 12 22 11 13 11 13 10 13 10 13 23 24 25 23 24 25 -68.1469 -5.1169 143.9343 3.5051 -177.1817 4.7071 -142.0706 145.8701 -0.9076 57.006 -122.9094 -2.6271 177.4575 -142.6767 37.4079 102.6103 -137.6404 -16.8343 168.8743 -71.3764 49.4297 -58.1639 61.5854 -177.6085 23.5994 144.5234 -96.3322 171.9826 -67.0934 52.051 -43.9246 76.9994 -163.8562 -0.4738 -179.7964 179.4528 0.1302 179.9076 0.0149 -0.0009 -179.8937 -179.4302 0.4109 -0.1827 179.6584 -0.0666 -179.8935 179.8271 0.0002 0.1103 -179.9772 -179.7295 0.183 0.0111 -179.9016 179.8359 -0.0768 -94.257 26.1802 145.2283 85.6565 -153.9064 -34.8583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 150 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 25 25 25 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= 26874 LenC2= 4960 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00115 0.00116 0.01337 0.01535 0.01669 0.01771 0.02048 0.02108 0.02178 0.02197 0.02252 0.02306 0.02365 0.02692 0.05996 0.06024 0.06077 0.06170 0.06633 0.06791 0.07365 0.09828 0.14527 0.15654 0.15808 0.15974 0.15998 0.16000 0.16003 0.16022 0.16043 0.16077 0.16251 0.16344 0.16662 0.22061 0.22505 0.22975 0.23304 0.23890 0.24536 0.24893 0.25026 0.27766 0.31538 0.33489 0.33997 0.34180 0.34218 0.34231 0.34242 0.34268 0.34300 0.34319 0.34449 0.34692 0.35150 0.35328 0.35416 0.35520 0.36198 0.39693 0.42909 0.44389 0.45492 0.46698 0.47606 0.50840 RFO step: Lambda=-6.58186658D-08. 1 2 3 0.00154680 0.00000217 0.00000000 0.00000209 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.99359 2.80362 2.78454 2.67736 2.86005 2.81339 2.84291 2.83486 2.68532 2.65524 2.08808 2.08889 2.08336 2.08257 2.08416 2.08635 2.64159 2.67788 2.07050 2.69007 2.06827 2.68721 2.07075 2.87102 2.09112 2.08962 2.08480 1.85179 1.91985 2.00738 1.82421 2.21727 2.16592 1.98383 2.06878 1.89619 1.95335 2.30183 1.88490 2.31801 2.08026 1.92966 1.93094 1.93556 1.88736 1.88142 1.89738 1.92476 1.93169 1.91566 1.90799 1.88970 1.89327 1.96342 2.17408 2.14545 2.07335 2.11096 2.09885 2.05829 2.10981 2.11506 2.12136 2.08597 2.07582 2.08744 2.09076 2.10497 1.93933 1.94408 1.94545 1.86873 1.87965 1.88326 -1.11668 0.08505 2.76489 -0.08544 3.07898 -0.05497 -2.60800 2.68633 0.13330 1.04948 -2.08585 0.00409 -3.13124 -2.75242 0.39543 1.35286 -2.83994 -0.73310 2.51521 -1.67758 0.42926 -1.09939 0.99101 3.09785 0.86794 2.98144 -1.21254 -3.05319 -0.93968 1.14952 -0.51448 1.59903 -2.59496 0.05152 -3.11247 -3.09533 0.02386 3.12343 -0.01065 -0.01134 3.13776 3.09759 -0.03626 -0.01887 3.13046 -0.00482 -3.13730 3.12931 -0.00317 0.00203 3.13901 3.13586 -0.01034 0.00964 -3.12730 -3.14101 0.00523 -1.15115 0.93080 3.03534 1.98578 -2.21545 -0.11091 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00004 0.00001 -0.00004 -0.00001 0.00002 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 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 -0.00001 -0.00004 0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00011 -0.00030 0.00007 0.00006 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00006 0.00001 -0.00010 0.00003 -0.00001 -0.00017 -0.00005 -0.00003 0.00013 0.00004 -0.00003 0.00007 0.00017 -0.00030 -0.00002 0.00008 -0.00007 -0.00006 -0.00001 0.00002 0.00006 0.00000 -0.00001 -0.00012 0.00005 0.00004 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00013 -0.00029 -0.00027 0.00015 -0.00022 0.00024 0.00041 0.00000 0.00000 -0.00019 -0.00001 0.00013 0.00001 0.00004 0.00017 0.00021 0.00000 -0.00026 -0.00002 -0.00028 -0.00013 -0.00039 -0.00274 -0.00271 -0.00272 -0.00281 -0.00278 -0.00279 -0.00267 -0.00264 -0.00264 -0.00274 -0.00273 -0.00268 -0.00249 -0.00249 -0.00244 -0.00256 -0.00255 -0.00250 0.00001 -0.00013 0.00023 0.00009 0.00018 0.00027 -0.00010 -0.00002 -0.00017 -0.00022 -0.00002 -0.00007 0.00004 0.00004 -0.00005 -0.00004 -0.00005 -0.00071 0.00000 -0.00066 0.00004 0.00071 0.00004 0.00070 0.00437 0.00372 0.00416 0.00370 0.00305 0.00349 -0.00003 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00006 0.00000 0.00007 0.00003 -0.00005 -0.00003 0.00007 0.00003 -0.00001 -0.00005 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00010 -0.00002 -0.00009 0.00010 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00009 0.00010 0.00001 0.00040 -0.00017 0.00006 -0.00021 -0.00012 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00008 0.00010 0.00019 0.00002 -0.00020 0.00002 -0.00021 -0.00009 -0.00031 -0.00058 -0.00057 -0.00057 -0.00061 -0.00060 -0.00060 -0.00048 -0.00048 -0.00047 -0.00088 -0.00086 -0.00090 -0.00091 -0.00090 -0.00093 -0.00099 -0.00097 -0.00101 -0.00002 -0.00003 0.00017 0.00016 0.00015 0.00005 -0.00009 -0.00019 -0.00003 0.00018 -0.00002 0.00019 -0.00011 -0.00018 -0.00001 -0.00008 -0.00018 -0.00005 -0.00039 -0.00026 0.00025 0.00012 0.00031 0.00018 -0.00146 -0.00110 -0.00109 -0.00132 -0.00097 -0.00096 -0.00001 0.00009 -0.00023 0.00006 0.00005 -0.00002 0.00003 0.00002 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00010 0.00008 0.00000 0.00008 0.00002 -0.00008 -0.00002 0.00009 0.00009 0.00000 -0.00015 0.00005 -0.00001 -0.00022 -0.00003 -0.00001 0.00013 0.00002 0.00007 0.00005 0.00008 -0.00021 0.00000 0.00006 -0.00006 -0.00009 0.00001 0.00003 0.00007 0.00000 -0.00002 -0.00008 0.00004 0.00001 0.00004 0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00021 0.00023 -0.00028 0.00014 -0.00001 -0.00016 0.00003 0.00029 0.00001 -0.00001 -0.00020 0.00001 0.00016 0.00000 0.00013 0.00027 0.00039 0.00002 -0.00046 0.00000 -0.00048 -0.00022 -0.00070 -0.00332 -0.00329 -0.00328 -0.00342 -0.00339 -0.00339 -0.00315 -0.00311 -0.00311 -0.00361 -0.00359 -0.00358 -0.00340 -0.00339 -0.00337 -0.00354 -0.00352 -0.00351 -0.00001 -0.00016 0.00039 0.00025 0.00034 0.00032 -0.00019 -0.00020 -0.00020 -0.00004 -0.00003 0.00012 -0.00007 -0.00014 -0.00006 -0.00012 -0.00023 -0.00076 -0.00039 -0.00092 0.00029 0.00082 0.00035 0.00089 0.00291 0.00261 0.00307 0.00238 0.00208 0.00254 2.99358 2.80371 2.78431 2.67742 2.86010 2.81338 2.84294 2.83488 2.68540 2.65518 2.08807 2.08887 2.08335 2.08257 2.08417 2.08634 2.64148 2.67796 2.07050 2.69015 2.06830 2.68713 2.07072 2.87111 2.09121 2.08963 2.08465 1.85184 1.91984 2.00716 1.82418 2.21726 2.16605 1.98385 2.06885 1.89623 1.95343 2.30163 1.88490 2.31807 2.08020 1.92957 1.93095 1.93558 1.88743 1.88142 1.89736 1.92468 1.93173 1.91566 1.90803 1.88971 1.89325 1.96336 2.17407 2.14551 2.07336 2.11095 2.09885 2.05827 2.10982 2.11507 2.12138 2.08594 2.07582 2.08742 2.09055 2.10521 1.93905 1.94421 1.94543 1.86857 1.87969 1.88356 -1.11667 0.08504 2.76468 -0.08543 3.07914 -0.05497 -2.60787 2.68660 0.13370 1.04951 -2.08631 0.00409 -3.13172 -2.75264 0.39473 1.34954 -2.84322 -0.73638 2.51179 -1.68097 0.42587 -1.10253 0.98789 3.09474 0.86432 2.97785 -1.21612 -3.05659 -0.94306 1.14615 -0.51802 1.59551 -2.59847 0.05151 -3.11262 -3.09494 0.02411 3.12377 -0.01033 -0.01153 3.13756 3.09739 -0.03630 -0.01891 3.13058 -0.00490 -3.13744 3.12926 -0.00329 0.00180 3.13825 3.13547 -0.01126 0.00993 -3.12648 -3.14066 0.00612 -1.14824 0.93342 3.03841 1.98816 -2.21337 -0.10838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.006793 0.001547 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.263548e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 12 13 13 13 3 4 4 8 4 5 6 7 8 9 14 15 16 17 18 19 10 11 20 12 21 12 22 13 23 24 25 1.5841 1.4836 1.4735 1.4168 1.5135 1.4888 1.5044 1.5001 1.421 1.4051 1.105 1.1054 1.1025 1.1021 1.1029 1.104 1.3979 1.4171 1.0957 1.4235 1.0945 1.422 1.0958 1.5193 1.1066 1.1058 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 4 4 5 1 1 2 2 3 3 3 8 3 3 3 14 14 15 4 4 4 17 17 18 2 2 5 5 5 11 8 8 12 9 9 12 10 10 11 12 12 12 23 23 24 2 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 5 6 5 6 6 2 7 3 7 7 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 5 10 10 11 20 20 12 21 21 12 22 22 11 13 13 23 24 25 24 25 25 106.0999 109.9993 115.0143 104.5195 127.0405 124.098 113.6648 118.5326 108.6436 111.9188 131.8852 107.9969 132.8121 119.1902 110.5613 110.6349 110.8992 108.1378 107.7974 108.712 110.2808 110.6775 109.759 109.3198 108.2718 108.4762 112.4958 124.5655 122.9252 118.794 120.9492 120.2554 117.9312 120.883 121.1843 121.5451 119.5172 118.9356 119.6014 119.7919 120.6062 111.1154 111.3874 111.466 107.0703 107.6963 107.9031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 8 4 4 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 1 1 1 2 2 2 3 3 3 3 3 9 9 3 3 8 8 2 2 5 5 5 5 20 20 8 8 21 21 9 9 22 22 10 10 10 11 11 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 4 4 4 8 8 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 1 3 7 5 10 2 7 2 7 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 11 20 11 20 12 21 12 21 12 22 12 22 11 13 11 13 10 13 10 13 23 24 25 23 24 -63.9811 4.8727 158.4163 -4.8952 176.4128 -3.1495 -149.4273 153.9154 7.6376 60.1311 -119.5102 0.2345 -179.4067 -157.7022 22.6566 77.513 -162.7163 -42.0033 144.111 -96.1183 24.5947 -62.9901 56.7806 177.4936 49.7291 170.8241 -69.4734 -174.9347 -53.8396 65.8628 -29.4775 91.6176 -148.68 2.9521 -178.3312 -177.3494 1.3674 178.9595 -0.6102 -0.6497 179.7806 177.4788 -2.0777 -1.0814 179.3621 -0.2763 -179.7543 179.2965 -0.1816 0.1165 179.8523 179.6716 -0.5926 0.5524 -179.1812 -179.9666 0.2998 -65.9561 53.3311 173.912 113.777 -126.9358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.487533 0.000000 1.435112 2.447248 0.000000 1.432381 1.473476 1.529130 0.000000 2.503450 2.326715 1.480229 2.340495 0.000000 2.466020 3.759808 1.475735 2.614282 2.598745 0.000000 2.467022 2.525808 2.651124 1.472203 3.669340 3.112559 0.000000 2.908788 1.387010 2.357359 2.280996 1.402357 3.671182 3.568798 0.000000 3.680454 3.613976 2.606963 3.713907 1.385525 3.280653 4.999553 2.407090 0.000000 4.224081 2.444981 3.680832 3.621672 2.444735 4.925502 4.826161 1.381159 2.832600 0.000000 4.782848 4.129119 3.830113 4.654713 2.396592 4.628125 5.965079 2.747641 1.399033 2.432111 0.000000 5.001170 3.680069 4.245570 4.619080 2.786340 5.302826 5.894144 2.372707 2.438475 1.394585 1.404922 0.000000 6.441598 4.940741 5.736405 6.026248 4.278592 6.776595 7.257330 3.747394 3.797353 2.497768 2.504518 1.492422 0.000000 3.078785 4.541583 2.124935 3.523727 2.893649 1.095072 4.179203 4.190506 3.131445 5.322628 4.516325 5.439789 6.874214 0.000000 3.297772 3.976547 2.128431 2.990550 2.920541 1.095143 3.236729 3.856728 3.513374 5.009595 4.735816 5.362742 6.779179 1.771371 0.000000 2.553640 4.236716 2.145705 2.860906 3.516039 1.095143 2.955173 4.443190 4.313724 5.773141 5.667935 6.279425 7.765726 1.760334 1.770760 0.000000 2.583085 3.463796 2.887336 2.144950 4.185318 2.924662 1.094490 4.378526 5.434656 5.707760 6.556897 6.671213 8.091405 3.942720 3.167738 2.392707 0.000000 3.322459 2.862531 3.069439 2.118976 3.887283 3.308663 1.094409 3.750871 5.123354 4.892585 6.011018 5.915255 7.222982 4.397447 3.056798 3.295681 1.772148 0.000000 3.027770 2.751704 3.533609 2.116184 4.418248 4.162324 1.094551 4.034560 5.793575 5.170044 6.640984 6.380839 7.658720 5.204225 4.329167 3.943589 1.764937 1.770055 0.000000 4.029434 4.482086 2.920504 4.288688 2.155938 3.150853 5.479571 3.400669 1.085081 3.917621 2.158766 3.420208 4.662427 2.651279 3.434568 4.163189 5.724089 5.613508 6.369742 0.000000 4.856944 2.723612 4.503230 4.119795 3.425028 5.793322 5.168445 2.149779 3.917072 1.084608 3.424309 2.169913 2.730119 6.290937 5.841957 6.561712 6.147218 5.210014 5.306790 5.002126 0.000000 5.723424 5.216179 4.738835 5.688611 3.378516 5.361920 6.986193 3.835232 2.148082 3.415865 1.087594 2.166424 2.712720 5.070283 5.441318 6.419994 7.523784 7.003592 7.700339 2.471123 4.324492 0.000000 6.735685 5.406197 6.199137 6.499267 4.764705 7.320221 7.812897 4.253753 4.255593 3.043301 2.986916 2.132041 1.094469 7.353239 7.461891 8.274471 8.620127 7.908053 8.156297 5.066439 3.197831 3.073783 0.000000 6.837444 4.994994 6.185193 6.231496 4.796722 7.271253 7.339228 3.995373 4.557303 2.638163 3.384014 2.148211 1.095377 7.508051 7.191176 8.221950 8.263626 7.228157 7.631048 5.499854 2.453523 3.718383 1.778218 0.000000 7.112597 5.734293 6.244276 6.701506 4.772575 7.108816 7.901032 4.469825 4.041409 3.344586 2.671497 2.144212 1.095360 7.102430 7.015327 8.153543 8.690082 7.775311 8.399529 4.740489 3.687502 2.493555 1.780752 1.761023 0.000000 1.8826387 0.5618508 0.4658685 -9.91469 -9.90735 -9.90692 -9.90017 -9.89946 -9.89629 -9.89524 -9.88753 -1.04266 -0.97153 -0.79262 -0.72770 -0.70286 -0.68516 -0.67216 -0.63984 -0.58475 -0.56063 -0.52572 -0.51452 -0.46145 -0.45659 -0.44550 -0.41280 -0.40245 -0.39709 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41.53596 41.56521 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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|V|V|V|V|V -18.80327 -18.77868 -10.00489 -9.96383 -9.95791 -9.91469 -9.90735 -9.90692 -9.90017 -9.89946 -9.89629 -9.89524 -9.88753 -1.04266 -0.97153 -0.79262 -0.72770 -0.70286 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13258 0.85899 0.97057 0.94235 1.25100 1.04533 1.07911 0.38874 0.24331 0.30268 1.13237 0.85927 0.95081 0.90876 0.96533 1.16127 1.29756 0.17441 0.34169 0.46293 1.17425 0.81380 0.75419 0.44810 0.89801 0.89711 0.80281 0.03670 -0.00689 0.05476 1.17441 0.81387 0.76766 0.40496 0.85700 0.81934 0.82617 0.01910 0.01768 0.08596 1.17421 0.81388 0.74964 0.38277 0.90505 0.91932 0.83782 -0.10775 -0.14239 0.23381 1.17414 0.81427 0.72627 0.69333 0.92389 0.91313 0.92535 0.20591 0.17747 0.21189 1.17412 0.81431 0.72729 0.68970 0.89276 0.94800 0.92792 0.16187 0.20897 0.20873 1.17438 0.81372 0.77755 0.29246 0.87452 0.87717 0.81991 -0.08302 0.02966 0.19047 1.17435 0.81398 0.75280 0.52898 0.92800 0.94836 0.75804 0.07176 0.18207 0.23963 1.17425 0.81402 0.74479 0.54514 0.91378 0.94984 0.80928 0.13889 0.21217 0.25026 1.17433 0.81406 0.74768 0.54074 0.92653 0.92173 0.79158 0.16313 0.09009 0.25654 1.17438 0.81401 0.76137 0.35177 0.91495 0.92535 0.75358 -0.14897 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0.000000 2.517776 2.359496 1.488784 2.374212 0.000000 2.605412 3.841796 1.504403 2.701277 2.644037 0.000000 2.564709 2.464140 2.751851 1.500145 3.799784 3.425755 0.000000 2.852652 1.416797 2.354364 2.310072 1.421012 3.764775 3.633236 0.000000 3.701765 3.666054 2.652173 3.768198 1.405091 3.324031 5.174160 2.437444 0.000000 4.136674 2.491707 3.698214 3.665896 2.476425 5.044558 4.899657 1.397867 2.866729 0.000000 4.759263 4.190540 3.879888 4.717629 2.429088 4.711484 6.131863 2.780719 1.417073 2.459339 0.000000 4.947765 3.755398 4.298962 4.694142 2.837878 5.430655 6.035812 2.417565 2.477637 1.423521 1.422011 0.000000 6.387875 5.036079 5.815186 6.122540 4.357061 6.939236 7.410937 3.814078 3.866750 2.546318 2.555431 1.519280 0.000000 3.009054 4.581103 2.156806 3.523948 2.978058 1.104965 4.390620 4.278845 3.279499 5.451429 4.692357 5.617467 7.090185 0.000000 3.541186 4.217158 2.158056 3.266124 2.939013 1.105391 3.860841 4.039037 3.418475 5.212664 4.729573 5.495945 6.956274 1.789776 0.000000 2.741599 4.226092 2.159154 2.854823 3.547276 1.102464 3.122418 4.475846 4.382159 5.832674 5.755659 6.376598 7.894268 1.783552 1.794222 0.000000 2.781698 3.415846 2.945727 2.147334 4.263318 3.133513 1.102051 4.414949 5.553630 5.758529 6.674866 6.776865 8.215001 4.063421 3.613089 2.503109 0.000000 3.488543 2.687126 3.287878 2.152959 4.128580 3.894763 1.102892 3.830813 5.450602 4.972646 6.305239 6.123507 7.429924 4.955228 4.034877 3.684074 1.798644 0.000000 2.914742 2.767614 3.558932 2.142237 4.496859 4.365234 1.104047 4.100677 5.899038 5.250946 6.755415 6.500839 7.796393 5.238926 4.910966 4.008316 1.787842 1.790826 0.000000 4.100177 4.539952 2.984255 4.349841 2.181335 3.158475 5.683594 3.440565 1.095661 3.962317 2.184760 3.466827 4.739371 2.813758 3.194338 4.242431 5.869307 6.008291 6.483699 0.000000 4.756611 2.773068 4.522029 4.165944 3.465489 5.929694 5.206332 2.173138 3.961096 1.094484 3.459945 2.199493 2.771589 6.418076 6.108187 6.622122 6.178655 5.194373 5.380754 5.056719 0.000000 5.716592 5.285932 4.807364 5.763129 3.422052 5.450311 7.177265 3.876453 2.176915 3.446229 1.095792 2.175018 2.747913 5.276377 5.394241 6.530675 7.665343 7.343360 7.828232 2.509021 4.360898 0.000000 6.585954 5.317662 6.267824 6.458610 4.863163 7.490545 7.755741 4.201641 4.483288 2.905900 3.249922 2.178073 1.106571 7.602649 7.646030 8.396813 8.594471 7.869744 8.004893 5.367614 2.903816 3.454802 0.000000 6.913286 5.219502 6.280867 6.425507 4.878673 7.422419 7.578371 4.151417 4.549513 2.825413 3.328167 2.180884 1.105781 7.706232 7.339388 8.341727 8.448403 7.446159 7.950725 5.462714 2.749509 3.579123 1.779221 0.000000 7.045663 5.910086 6.353695 6.867189 4.865210 7.320302 8.202331 4.595729 4.072206 3.467150 2.657243 2.179926 1.103231 7.349367 7.267528 8.340216 8.930960 8.228860 8.668520 4.751704 3.839572 2.388396 1.784320 1.786030 0.000000 1.7775847 0.5500721 0.4499337 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 26874 LenC2= 4944 LenP2D= 17200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.59D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.759389317443 -575.835475586345 -0.076086268902 -575.979441409037 -0.143965822691 -575.739633408635 0.239808000402 -575.990835514003 -0.251202105369 -576.016191296464 -0.025355782461 -576.016424435589 -0.000233139125 -576.016436541603 -0.000012106014 -576.016437403881 -0.000000862278 -576.016558129289 -0.000120725407 -576.016558296895 -0.000000167606 -576.016558272360 0.000000024535 -576.016558340078 -0.000000067718 -576.016558341718 -0.000000001640 -576.016558341783 -0.000000000065 -576.016558341811 -0.000000000028 -576.016558341819 -0.000000000008 -576.016558342 17 5.741494131138e+02 -2.922107782149e+03 9.823768885986e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76657915e-01 -4.69762374e-01 -8.95890061e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011822846 0.013073124 0.075549329 0.026758275 0.011099631 -0.003159864 -0.013712286 0.009077212 -0.046970548 -0.004664998 -0.010567902 -0.017553301 0.004965655 -0.009537752 0.009540944 0.003533943 -0.019371221 -0.006561235 0.006006144 0.019085786 -0.008920411 -0.000604627 -0.002483595 0.006318104 -0.002400729 -0.009639323 -0.000359958 0.002129888 0.011303785 0.001212333 -0.002423761 -0.008050844 -0.000743474 -0.010519579 -0.004048509 -0.002458679 -0.006726574 0.002584423 -0.004252471 -0.001217955 -0.007946075 0.000506521 -0.001927181 -0.001238145 -0.006426205 0.004082634 0.001953482 0.002518114 0.000251714 -0.004358469 0.003441729 -0.000710554 0.002220552 -0.006854402 0.003287834 0.007207477 0.000677154 0.002042997 -0.006991734 0.000373067 -0.001670400 0.006145029 -0.000352496 -0.005513352 -0.002286156 -0.000396810 -0.006163957 0.001017357 0.005821728 -0.001723437 0.005884794 -0.000244739 -0.004902541 -0.004132925 -0.000704429 0.075549329 0.012661322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.040149185477 -576.040193003154 -0.000043817677 -576.040239378273 -0.000046375119 -576.040238393795 0.000000984478 -576.040239680601 -0.000001286806 -576.040239666037 0.000000014565 -576.040239685557 -0.000000019520 -576.040239685826 -0.000000000269 -576.040239685869 -0.000000000043 -576.040239685864 0.000000000005 -576.040239686 10 5.732508447372e+02 -2.894993120250e+03 9.694808402033e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 V V V V V -18.799342 -18.769212 -10.009607 -9.971157 -9.962287 -9.923368 -9.915199 -9.914828 -9.906133 -9.905904 -9.903900 -9.903774 -9.894690 -1.007152 -0.931187 -0.784919 -0.723374 -0.696851 -0.681901 -0.666099 -0.637335 -0.586556 -0.555667 -0.524202 -0.509466 -0.456955 -0.447712 -0.429357 -0.404128 -0.398388 -0.394875 -0.388830 -0.375925 -0.373532 -0.362292 -0.353135 -0.348146 -0.345799 -0.331661 -0.325459 -0.316697 -0.299189 -0.282185 -0.262770 -0.223480 -0.216740 -0.199866 -0.052972 -0.030977 0.035026 0.061114 0.072056 0.080374 0.090432 0.100949 0.107630 0.113199 0.126844 0.130352 0.135572 0.145394 0.146884 0.156140 0.163078 0.168805 0.176446 0.178981 0.182105 0.198528 0.211061 0.222459 0.233140 0.237365 0.247013 0.249190 0.266218 0.271144 0.286904 0.291195 0.297039 0.313019 0.327836 0.335899 0.336940 0.360252 0.363980 0.370467 0.377002 0.383984 0.391652 0.404037 0.408009 0.420695 0.423876 0.433283 0.437209 0.460603 0.470463 0.479916 0.500653 0.530347 0.534034 0.558006 0.608946 0.622304 0.632796 0.654238 0.677806 0.723163 0.737686 0.767010 0.787334 0.814848 0.842679 0.869070 0.882216 0.892488 0.916671 0.936673 0.972757 0.988014 1.003362 1.031765 1.044759 1.059151 1.071453 1.076436 1.088520 1.114329 1.124689 1.146155 1.180906 1.207022 1.210791 1.237439 1.283512 1.293542 1.321376 1.429901 1.648278 1.793040 22.290718 22.488592 22.532229 22.575440 22.588189 22.624692 22.632126 22.648002 22.702777 22.710065 22.789460 41.515139 41.568653 29.115705 29.117415 15.958204 15.956151 15.953481 15.957039 15.953182 15.953735 15.953695 15.955500 15.955294 15.955054 15.955967 2.243276 2.577383 1.556949 1.622564 1.641979 1.535679 1.619495 1.522443 1.735973 1.641969 1.567066 1.640999 1.447916 1.376563 1.391778 1.532386 1.277693 1.231160 1.143428 0.956148 1.207241 1.160393 1.236743 1.519679 1.331978 1.599835 1.501087 1.606571 1.706086 1.520418 1.746702 2.121319 1.668802 1.695300 1.660223 1.607129 2.076348 2.322407 1.096974 2.043390 1.587966 1.085277 1.425627 1.487516 1.300594 1.017763 1.305320 1.658029 1.231006 1.021538 1.365607 1.451711 1.125173 1.012190 1.370994 1.219329 1.238693 1.139180 1.469623 1.204470 1.528712 1.876228 1.500557 1.441923 1.558991 1.310750 1.427361 1.268178 1.931058 1.567389 1.839230 2.184543 1.870020 1.946209 2.259810 1.846280 2.081660 1.566310 2.277627 2.146186 2.440137 1.681193 1.667865 1.839367 2.091917 2.033851 1.801125 1.657357 2.227980 2.125891 2.254890 3.089389 2.400769 2.490318 2.397075 2.485357 2.164189 2.129461 2.567843 2.419825 2.782720 2.916542 2.799782 3.163946 2.893944 2.899618 3.009741 2.971967 2.805633 2.821572 2.635264 2.607955 2.713957 2.655226 2.636509 2.875530 2.792174 2.674482 2.817412 2.680874 2.874652 2.856232 2.713660 2.697777 2.845723 2.903038 5.325623 5.484080 57.411685 57.417502 57.413905 57.411553 57.405741 57.393815 57.386430 57.386298 57.385638 57.399669 57.383486 105.844925 105.842617 5.732508447372D+02 PT2724.900S 2017-09-13T21:33:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C C C H H H H H H H H H H H H -0.214663 -0.254413 0.127158 0.213854 0.233626 -0.765645 -0.753671 0.233193 -0.397966 -0.552409 -0.426394 0.516841 -0.815789 0.226904 0.233761 0.237342 0.241526 0.233640 0.246006 0.243518 0.264483 0.236437 0.240694 0.226039 0.225927 0.00000 -9.92337 -9.91520 -9.91483 -9.90613 -9.90590 -9.90390 -9.90377 -9.89469 -1.00715 -0.93119 -0.78492 -0.72337 -0.69685 -0.68190 -0.66610 -0.63733 -0.58656 -0.55567 -0.52420 -0.50947 -0.45695 -0.44771 -0.42936 -0.40413 -0.39839 -0.39487 -0.38883 -0.37592 -0.37353 -0.36229 -0.35314 -0.34815 -0.34580 -0.33166 -0.32546 -0.31670 -0.29919 -0.28218 -0.26277 -0.22348 -0.21674 -0.19987 -0.05297 -0.03098 0.03503 0.06111 0.07206 0.08037 0.09043 0.10095 0.10763 0.11320 0.12684 0.13035 0.13557 0.14539 0.14688 0.15614 0.16308 0.16880 0.17645 0.17898 0.18210 0.19853 0.21106 0.22246 0.23314 0.23736 0.24701 0.24919 0.26622 0.27114 0.28690 0.29120 0.29704 0.31302 0.32784 0.33590 0.33694 0.36025 0.36398 0.37047 0.37700 0.38398 0.39165 0.40404 0.40801 0.42070 0.42388 0.43328 0.43721 0.46060 0.47046 0.47992 0.50065 0.53035 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13277 0.85888 0.97939 0.96578 1.27853 1.05707 0.95982 0.44466 0.29589 0.30326 1.13242 0.85923 0.95295 0.91375 0.96008 1.15529 1.29376 0.18401 0.34254 0.46735 1.17444 0.81376 0.75127 0.52556 0.89537 0.90122 0.73653 -0.00010 -0.04120 0.09068 1.17455 0.81378 0.77040 0.44006 0.83707 0.83147 0.79400 0.02206 -0.00056 0.08149 1.17427 0.81391 0.74946 0.40838 0.89788 0.91107 0.82888 -0.12384 -0.14287 0.23340 1.17418 0.81430 0.72442 0.71429 0.92103 0.89165 0.92561 0.21558 0.17423 0.21222 1.17416 0.81431 0.72573 0.70306 0.88448 0.92835 0.93238 0.16975 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0.249992 0.237715 0.254397 0.230653 0.235636 0.229857 0.224869 0.00000 -2.02447036e-01 -4.93104562e-01 -9.15152130e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5146 -1.2533 -2.3261 2.6919 -64.0781 -71.0552 -82.0414 -1.4331 -6.0683 0.7097 8.3135 1.3363 -9.6498 -1.4331 -6.0683 0.7097 -5.7259 -7.1282 15.8475 -0.9799 9.8041 -6.1315 -0.4478 5.0574 7.2011 0.9320 -2319.0736 -712.8162 -187.5195 28.6695 -4.4573 4.8677 -6.4606 13.2053 -6.8399 -493.0745 -470.5923 -157.4966 1.7437 12.3317 -0.8864 0 -576.0402397 5.902E-9 2.64E-5 6.1808775,0.9935396,-7.1744171,-1.0654393,-4.5116021,0.5276204 C01 [X(C11H12O2)] -0.202447 -0.4931046 -0.9151521 @ -0.000005409 -0.000015043 -0.000001232 0.000023111 -0.000014748 -0.000000531 -0.000021714 0.000003541 -0.000021295 -0.000009643 0.000030272 0.000007091 0.000000649 -0.000050778 0.000022830 0.000014424 -0.000009812 0.000005302 0.000003936 0.000006369 -0.000007762 -0.000073962 0.000042319 0.000024007 0.000061244 0.000011036 0.000006240 0.000061195 0.000018506 0.000012953 -0.000031401 0.000047670 0.000003802 -0.000025908 -0.000122680 -0.000044923 -0.000026085 -0.000007151 -0.000057298 0.000005911 0.000006961 0.000007182 -0.000000949 -0.000001043 0.000004673 0.000000543 0.000007284 -0.000001947 0.000001703 0.000002950 0.000008113 0.000000751 -0.000006403 -0.000001701 -0.000005469 0.000004037 -0.000002715 0.000001393 -0.000001642 0.000000877 -0.000002491 0.000007392 -0.000020312 0.000010053 0.000003679 -0.000017105 -0.000005805 0.000014449 0.000031217 -0.000006088 0.000005265 0.000018089 0.000030013 0.000017567 0.000024445 164.11649999999997 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000178363 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9178.inp" -scrdir="/scratch/" chk=000178363-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 000178363 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000134 0.000028 0.021707 0.004768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.676955e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.2211980970 154 360 154 47 47 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.475341 0.000000 1.584142 2.426457 0.000000 1.483614 1.473514 1.513471 0.000000 2.517776 2.359496 1.488784 2.374211 0.000000 2.605412 3.841796 1.504402 2.701277 2.644037 0.000000 2.564709 2.464140 2.751851 1.500145 3.799784 3.425755 0.000000 2.852652 1.416797 2.354365 2.310072 1.421012 3.764775 3.633237 0.000000 3.701765 3.666054 2.652173 3.768197 1.405091 3.324030 5.174160 2.437443 0.000000 4.136673 2.491707 3.698215 3.665895 2.476425 5.044558 4.899656 1.397867 2.866729 0.000000 4.759263 4.190540 3.879889 4.717629 2.429088 4.711484 6.131864 2.780719 1.417074 2.459340 0.000000 4.947765 3.755398 4.298962 4.694141 2.837877 5.430655 6.035812 2.417564 2.477637 1.423521 1.422012 0.000000 6.387875 5.036080 5.815186 6.122539 4.357062 6.939235 7.410937 3.814078 3.866750 2.546318 2.555431 1.519280 0.000000 3.009054 4.581103 2.156806 3.523947 2.978057 1.104964 4.390620 4.278845 3.279498 5.451428 4.692356 5.617466 7.090184 0.000000 3.541186 4.217158 2.158055 3.266123 2.939012 1.105390 3.860841 4.039036 3.418474 5.212663 4.729573 5.495944 6.956273 1.789776 0.000000 2.741599 4.226092 2.159154 2.854823 3.547276 1.102464 3.122418 4.475846 4.382159 5.832674 5.755659 6.376597 7.894268 1.783552 1.794221 0.000000 2.781699 3.415846 2.945727 2.147334 4.263318 3.133513 1.102050 4.414950 5.553631 5.758529 6.674867 6.776865 8.215001 4.063421 3.613090 2.503110 0.000000 3.488543 2.687125 3.287878 2.152959 4.128580 3.894763 1.102892 3.830813 5.450601 4.972645 6.305240 6.123506 7.429923 4.955228 4.034877 3.684074 1.798644 0.000000 2.914742 2.767614 3.558932 2.142237 4.496858 4.365235 1.104047 4.100678 5.899038 5.250946 6.755415 6.500838 7.796392 5.238926 4.910966 4.008316 1.787842 1.790826 0.000000 4.100177 4.539952 2.984256 4.349841 2.181336 3.158476 5.683595 3.440565 1.095662 3.962317 2.184759 3.466826 4.739371 2.813758 3.194338 4.242431 5.869308 6.008291 6.483699 0.000000 4.756610 2.773068 4.522029 4.165944 3.465488 5.929694 5.206331 2.173137 3.961096 1.094483 3.459945 2.199493 2.771589 6.418076 6.108186 6.622121 6.178655 5.194372 5.380754 5.056718 0.000000 5.716592 5.285932 4.807365 5.763128 3.422053 5.450311 7.177265 3.876452 2.176916 3.446229 1.095792 2.175018 2.747913 5.276377 5.394241 6.530675 7.665344 7.343359 7.828232 2.509021 4.360898 0.000000 6.585954 5.317663 6.267825 6.458610 4.863164 7.490545 7.755742 4.201641 4.483288 2.905901 3.249923 2.178073 1.106571 7.602648 7.646030 8.396813 8.594472 7.869744 8.004893 5.367614 2.903816 3.454802 0.000000 6.913286 5.219502 6.280868 6.425506 4.878673 7.422419 7.578371 4.151417 4.549513 2.825413 3.328167 2.180884 1.105781 7.706231 7.339387 8.341727 8.448403 7.446159 7.950725 5.462714 2.749509 3.579122 1.779221 0.000000 7.045663 5.910086 6.353695 6.867188 4.865211 7.320302 8.202332 4.595728 4.072206 3.467151 2.657243 2.179926 1.103231 7.349367 7.267528 8.340216 8.930960 8.228860 8.668520 4.751704 3.839573 2.388396 1.784320 1.786030 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,6,7,11,9,10,12,5,8,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:25OOCCC3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s1s2s3;s3;s3;s4;s2s5;s5;s8;s9;s10s11;s12;s6;s6;s6;s7;s7;s7;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7775847 0.5500721 0.4499337 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= 26874 LenC2= 4944 LenP2D= 17200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.59D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.798952838888 -575.853669287618 -0.054716448730 -575.981452605601 -0.127783317984 -575.414946316317 0.566506289284 -575.974091299706 -0.559144983388 -576.039691890012 -0.065600590307 -576.040131853993 -0.000439963980 -576.040192496104 -0.000060642111 -576.040200540631 -0.000008044527 -576.040202333068 -0.000001792437 -576.040244105863 -0.000041772795 -576.040244257971 -0.000000152108 -576.040244236521 0.000000021450 -576.040244280873 -0.000000044352 -576.040244283150 -0.000000002278 -576.040244283190 -0.000000000040 -576.040244283232 -0.000000000042 -576.040244283239 -0.000000000007 -576.040244283 18 5.732508230295e+02 -2.894993115810e+03 9.694808504004e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.97D+02 8.28D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 8.55D+01 1.60D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 4.35D-01 5.76D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.11D-04 7.99D-04. 46 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 9.61D-09 1.16D-05. 5 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.57D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 9.19D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.932 1.277 123.389 -1.275 -0.312 72.234 286.801 9.041 249.774 -15.826 -0.507 128.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT952.900S 2017-09-13T21:37:20.000+02:00 -18.79934 -18.76921 -10.00961 -9.97116 -9.96229 -9.92337 -9.91520 -9.91483 -9.90613 -9.90591 -9.90390 -9.90377 -9.89469 -1.00715 -0.93119 -0.78492 -0.72337 -0.69685 -0.68190 -0.66610 -0.63734 -0.58656 -0.55567 -0.52420 -0.50947 -0.45696 -0.44771 -0.42936 -0.40413 -0.39839 -0.39487 -0.38883 -0.37593 -0.37353 -0.36229 -0.35314 -0.34815 -0.34580 -0.33166 -0.32546 -0.31670 -0.29919 -0.28219 -0.26277 -0.22348 -0.21674 -0.19987 -0.05297 -0.03098 0.03503 0.06111 0.07206 0.08037 0.09043 0.10095 0.10763 0.11320 0.12684 0.13035 0.13557 0.14539 0.14688 0.15614 0.16308 0.16880 0.17645 0.17898 0.18210 0.19853 0.21106 0.22246 0.23314 0.23736 0.24701 0.24919 0.26621 0.27115 0.28690 0.29119 0.29704 0.31302 0.32784 0.33590 0.33695 0.36025 0.36397 0.37047 0.37700 0.38397 0.39165 0.40401 0.40801 0.42069 0.42388 0.43329 0.43720 0.46061 0.47046 0.47991 0.50064 0.53034 0.53403 0.55802 0.60894 0.62231 0.63280 0.65424 0.67780 0.72316 0.73768 0.76702 0.78733 0.81485 0.84267 0.86907 0.88222 0.89249 0.91667 0.93667 0.97276 0.98802 1.00336 1.03177 1.04476 1.05915 1.07146 1.07643 1.08852 1.11433 1.12469 1.14615 1.18091 1.20702 1.21079 1.23744 1.28351 1.29354 1.32138 1.42990 1.64828 1.79303 22.29072 22.48859 22.53223 22.57544 22.58819 22.62469 22.63213 22.64800 22.70278 22.71006 22.78946 41.51514 41.56865 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.276020 -0.261360 0.152466 0.235646 0.249474 -0.767479 -0.745705 0.224439 -0.381366 -0.490738 -0.443002 0.487196 -0.809550 0.235091 0.230126 0.234253 0.226649 0.236766 0.249990 0.237718 0.254395 0.230649 0.235638 0.229857 0.224868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.276020 -0.261360 0.152466 0.235646 0.249474 -0.068010 -0.032300 0.224439 -0.143648 -0.236343 -0.212353 0.487196 -0.119187 0.00000 1.80738138e-01 5.11237425e-01 -9.09773653e-01 1.70931721e+02 1.27741148e+00 1.23388531e+02 -1.27466613e+00 -3.11748885e-01 7.22335056e+01 0.0001 0.0003 0.0006 5.8691 10.0018 12.8406 44.4433 91.4889 130.2631 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 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 44.3526 91.4865 130.2559 147.1192 154.9181 197.1687 209.5242 225.0762 279.0145 309.1120 345.2050 402.1160 438.9480 455.3918 488.7710 516.0241 536.3540 574.7630 604.0266 632.3886 667.4445 732.0830 752.8200 778.8160 806.1467 821.2914 876.6734 879.9854 926.0897 949.7582 1001.0011 1037.3963 1046.9091 1049.8363 1089.7940 1095.1224 1121.8664 1142.1738 1175.1421 1241.1568 1276.0622 1322.9514 1381.8835 1390.9929 1395.5023 1399.9594 1408.5734 1442.7375 1452.9341 1462.9509 1470.2871 1471.2721 1474.1332 1478.0853 1490.3485 1598.6737 1634.7602 2977.9872 2989.3266 3004.0262 3056.6308 3077.1514 3087.3208 3099.0182 3100.3827 3113.9652 3128.9257 3150.8845 3156.5686 1.0476 3.7386 2.8347 1.0355 1.0855 2.9629 2.6383 3.6178 4.0559 3.5204 3.2594 4.0456 3.6218 4.7312 5.4512 5.0370 5.3493 4.6777 3.6365 4.6996 5.1295 5.1521 5.2562 4.1732 3.3307 1.4666 2.2925 1.3857 3.2698 1.3550 1.4830 1.6253 1.5796 2.4438 1.9817 1.9505 2.0364 1.6556 1.9456 3.2253 1.6701 3.2315 2.9497 1.7121 1.3545 1.3559 2.4289 2.5293 1.0510 1.0718 1.0718 1.1572 1.1782 1.3071 2.5770 7.0702 7.9905 1.0374 1.0368 1.0362 1.0973 1.0988 1.0989 1.0992 1.0989 1.1000 1.0876 1.0961 1.0936 0.0012 0.0184 0.0283 0.0132 0.0153 0.0679 0.0682 0.1080 0.1860 0.1982 0.2288 0.3854 0.4111 0.5781 0.7673 0.7902 0.9067 0.9105 0.7817 1.1073 1.3463 1.6269 1.7551 1.4914 1.2753 0.5828 1.0381 0.6322 1.6522 0.7202 0.8755 1.0306 1.0200 1.5869 1.3867 1.3782 1.5101 1.2726 1.5830 2.9274 1.6023 3.3323 3.3187 1.9518 1.5542 1.5657 2.8393 3.1019 1.3072 1.3515 1.3651 1.4758 1.5085 1.6825 3.3725 10.6464 12.5815 5.4205 5.4585 5.5095 6.0406 6.1303 6.1710 6.2196 6.2233 6.2842 6.2733 6.4116 6.4200 0.8147 4.0056 0.2010 0.3679 0.3489 1.3093 1.0919 1.1801 0.0128 1.4272 0.5984 6.4052 4.5401 2.5465 19.0262 0.2289 13.7467 2.8634 8.7001 6.9192 12.2969 4.5309 10.3464 50.3830 35.0325 18.1432 22.3089 14.5346 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