Gaussian 09 GINC-KIMIK2070 CBGUSER 000029161 EM64L-G09RevD.01 3-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21493.inp" -scrdir="/scratch/" chk=000029161.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 000029161 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 4 7 3 4 11 12 5 13 14 15 16 9 17 18 7 8 19 20 21 22 10 23 24 25 26 27 28 29 30 1.4208 1.4213 1.5271 1.5222 1.0972 1.0973 1.5285 1.0968 1.0969 1.0963 1.0963 1.5204 1.0962 1.0963 1.5221 1.5261 1.0972 1.0974 1.0964 1.0964 1.5202 1.0963 1.0961 1.0946 1.0947 1.0945 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 3 9 9 17 7 7 7 8 8 19 1 1 1 6 6 21 6 6 6 10 10 23 5 5 5 25 25 26 8 8 8 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 111.5504 111.6731 110.2689 110.246 109.4231 109.202 105.8544 111.3351 109.6535 109.511 109.6569 109.4653 107.1237 108.8592 109.5205 109.5868 110.0343 110.0131 108.815 111.4912 109.8402 109.8879 109.2322 109.061 107.2265 111.6758 109.425 109.2203 110.2852 110.2324 105.8276 108.8528 109.5041 109.5785 110.0432 110.0241 108.8261 111.4972 109.8849 109.8522 109.0367 109.2499 107.2174 111.0131 110.9924 110.256 108.3146 108.0824 108.0762 111.0095 110.9864 110.2607 108.3137 108.0778 108.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 7 7 7 4 4 4 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 15 16 6 21 22 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 1 21 22 1 21 22 1 21 22 10 23 24 10 23 24 10 23 24 28 29 30 28 29 30 28 29 30 179.9929 -59.6629 59.6346 -179.999 59.6598 -59.6363 -178.2751 60.1933 -57.0805 59.8397 -61.692 -178.9657 -56.6871 -178.2188 64.5075 179.3661 59.3397 -60.539 -58.2625 -178.289 61.8324 57.1766 -62.8499 177.2714 178.6125 -60.1616 57.5701 -59.8578 61.3681 179.0998 57.3912 178.6171 -63.6512 -60.339 60.188 179.9139 178.0817 -61.3914 58.3346 61.1846 -178.2884 -58.5625 -179.3484 -59.3405 60.5643 58.2566 178.2645 -61.8307 -57.1616 62.8462 -177.2489 178.233 57.2193 -60.5066 -59.8662 179.1201 61.3942 56.6295 -64.3842 177.8898 -60.3399 60.1796 179.9179 61.1675 -178.3131 -58.5747 178.0498 -61.4307 58.3077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4463 LenP2D= 14736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00400 0.00417 0.00473 0.00474 0.00496 0.00498 0.01409 0.01417 0.03527 0.03558 0.03608 0.03609 0.03616 0.04801 0.04860 0.04891 0.04900 0.04934 0.05330 0.05333 0.05411 0.05554 0.05555 0.05621 0.05686 0.05860 0.08351 0.08359 0.08384 0.08420 0.08448 0.11087 0.11216 0.12203 0.12204 0.12219 0.12247 0.12265 0.13653 0.13656 0.15995 0.16000 0.16000 0.16000 0.16032 0.16220 0.19528 0.21899 0.21905 0.21911 0.21952 0.21964 0.23263 0.24409 0.29326 0.29628 0.29794 0.30074 0.30162 0.30338 0.30725 0.33900 0.33975 0.33988 0.33995 0.34033 0.34067 0.34080 0.34086 0.34089 0.34092 0.34097 0.34104 0.34112 0.34226 0.34271 0.34275 0.34282 0.34286 0.34300 0.34691 0.39396 0.42305 RFO step: Lambda=-5.70886783D-06. 1 2 3 0.00243304 0.00000547 0.00000000 0.00000259 0.00000146 0.00000146 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 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.76906 2.76918 2.92126 2.89524 2.09289 2.09290 2.92140 2.09885 2.09885 2.10819 2.10819 2.91754 2.09607 2.09608 2.89547 2.92227 2.09282 2.09282 2.10822 2.10823 2.91779 2.09686 2.09685 2.09139 2.09141 2.08956 2.09078 2.09079 2.08937 1.96749 1.96408 1.92050 1.92075 1.89620 1.89638 1.86290 1.96984 1.91352 1.91395 1.90378 1.90406 1.85511 1.88513 1.92031 1.92020 1.93055 1.93064 1.87735 1.97072 1.90470 1.90481 1.91267 1.91268 1.85461 1.96370 1.89759 1.89764 1.91946 1.91968 1.86281 1.88525 1.92030 1.92025 1.93053 1.93064 1.87721 1.96372 1.91046 1.91027 1.91031 1.90999 1.85597 1.93727 1.93733 1.94513 1.87843 1.88155 1.88140 1.93603 1.93578 1.94554 1.87800 1.88300 1.88290 3.14019 -1.03410 1.03126 -3.13935 1.03490 -1.03031 -3.13805 1.01916 -1.01141 1.02780 -1.09817 -3.12874 -1.02031 3.13690 1.10633 -3.14109 1.03960 -1.03868 -1.00996 -3.11245 1.09245 1.01052 -1.09197 3.11293 3.14103 -1.01053 1.00931 -1.01069 1.12093 3.14077 1.00883 3.14045 -1.12289 -1.04527 1.04309 3.14043 3.11078 -1.08406 1.01329 1.08203 -3.11280 -1.01546 -3.14153 -1.03899 1.03911 1.01112 3.11366 -1.09142 -1.01067 1.09187 -3.11321 3.13734 1.00936 -1.01840 -1.02773 3.12746 1.09971 1.01901 -1.10898 -3.13673 -1.04549 1.04048 3.13894 1.08258 -3.11463 -1.01618 3.11009 -1.08713 1.01133 0.00099 0.00098 -0.00003 -0.00016 -0.00011 -0.00011 -0.00004 -0.00013 -0.00013 -0.00028 -0.00028 0.00004 -0.00012 -0.00012 -0.00017 -0.00004 -0.00011 -0.00011 -0.00028 -0.00028 0.00001 -0.00012 -0.00013 -0.00012 -0.00013 -0.00010 -0.00012 -0.00011 -0.00011 -0.00014 0.00021 -0.00005 -0.00006 -0.00007 -0.00007 0.00002 0.00007 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00011 -0.00007 -0.00006 -0.00004 -0.00005 0.00010 0.00008 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00020 -0.00006 -0.00006 -0.00005 -0.00006 0.00002 0.00011 -0.00007 -0.00006 -0.00004 -0.00005 0.00010 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00004 0.00002 0.00009 -0.00004 -0.00007 -0.00006 0.00002 0.00005 0.00005 -0.00003 -0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00007 -0.00001 -0.00003 0.00002 -0.00006 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00004 -0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00298 0.00292 -0.00013 -0.00060 -0.00046 -0.00049 -0.00058 -0.00005 -0.00012 -0.00064 -0.00063 -0.00104 -0.00007 -0.00008 -0.00061 0.00011 -0.00046 -0.00049 -0.00061 -0.00062 -0.00080 -0.00017 -0.00012 -0.00018 -0.00020 -0.00030 -0.00016 -0.00017 -0.00032 -0.00235 0.00083 0.00005 0.00001 -0.00078 -0.00077 0.00064 0.00026 0.00033 0.00014 0.00000 -0.00014 -0.00065 -0.00032 -0.00153 -0.00135 0.00153 0.00142 0.00024 0.00001 -0.00007 0.00002 0.00033 0.00025 -0.00058 0.00075 -0.00066 -0.00062 -0.00007 -0.00017 0.00076 -0.00038 -0.00149 -0.00132 0.00151 0.00144 0.00022 0.00005 -0.00002 0.00003 0.00007 0.00026 -0.00041 -0.00015 -0.00034 0.00009 -0.00020 0.00027 0.00036 -0.00030 -0.00039 0.00021 -0.00020 0.00033 0.00037 0.00005 0.00080 -0.00067 -0.00019 -0.00091 0.00055 -0.00303 -0.00345 -0.00294 -0.00262 -0.00304 -0.00253 -0.00344 -0.00386 -0.00335 0.00104 0.00220 0.00004 0.00110 0.00226 0.00009 0.00102 0.00218 0.00001 0.00246 0.00283 0.00212 0.00306 0.00343 0.00272 0.00221 0.00258 0.00187 0.00042 -0.00015 0.00013 0.00027 -0.00031 -0.00003 0.00063 0.00006 0.00034 -0.00107 -0.00222 -0.00008 -0.00101 -0.00217 -0.00003 -0.00123 -0.00238 -0.00024 0.00313 0.00303 0.00351 0.00275 0.00265 0.00313 0.00354 0.00343 0.00392 0.00057 -0.00013 0.00021 0.00063 -0.00008 0.00027 0.00032 -0.00038 -0.00003 0.00127 0.00127 -0.00022 -0.00032 0.00008 0.00009 0.00032 -0.00025 -0.00019 -0.00039 -0.00040 0.00086 -0.00020 -0.00021 -0.00038 -0.00025 0.00006 0.00009 -0.00040 -0.00042 0.00063 -0.00017 -0.00021 -0.00016 -0.00015 -0.00008 -0.00016 -0.00014 -0.00010 0.00002 0.00044 -0.00008 -0.00036 0.00039 0.00032 -0.00075 0.00000 -0.00018 -0.00046 0.00023 0.00006 0.00038 -0.00046 0.00018 0.00024 -0.00075 -0.00072 0.00152 0.00036 -0.00006 -0.00024 -0.00005 -0.00003 -0.00001 0.00041 0.00034 0.00030 -0.00010 -0.00028 -0.00073 -0.00035 0.00020 0.00020 -0.00078 -0.00077 0.00150 -0.00013 -0.00037 -0.00019 0.00015 0.00038 0.00017 0.00039 0.00045 0.00048 -0.00018 -0.00065 -0.00057 0.00039 0.00069 0.00006 -0.00011 -0.00056 -0.00053 0.00074 -0.00035 0.00176 -0.00135 -0.00029 -0.00238 -0.00019 -0.00036 -0.00045 -0.00093 -0.00110 -0.00118 0.00026 0.00009 0.00000 -0.00110 -0.00059 -0.00154 -0.00065 -0.00013 -0.00108 -0.00116 -0.00064 -0.00159 -0.00115 -0.00100 -0.00118 -0.00121 -0.00106 -0.00125 -0.00060 -0.00045 -0.00063 0.00024 0.00057 0.00047 0.00009 0.00042 0.00033 0.00016 0.00049 0.00039 0.00059 0.00015 0.00103 0.00021 -0.00024 0.00064 0.00072 0.00027 0.00116 0.00026 0.00042 0.00053 0.00091 0.00106 0.00117 -0.00021 -0.00005 0.00006 0.00081 0.00138 0.00121 0.00036 0.00093 0.00076 0.00087 0.00143 0.00127 0.00425 0.00419 -0.00035 -0.00092 -0.00039 -0.00040 -0.00026 -0.00030 -0.00032 -0.00103 -0.00103 -0.00017 -0.00027 -0.00029 -0.00100 -0.00014 -0.00039 -0.00040 -0.00101 -0.00104 -0.00017 -0.00033 -0.00034 -0.00034 -0.00035 -0.00038 -0.00033 -0.00031 -0.00042 -0.00232 0.00127 -0.00004 -0.00035 -0.00040 -0.00045 -0.00011 0.00026 0.00015 -0.00032 0.00023 -0.00009 -0.00027 -0.00077 -0.00136 -0.00112 0.00078 0.00069 0.00175 0.00037 -0.00012 -0.00022 0.00028 0.00022 -0.00059 0.00116 -0.00031 -0.00032 -0.00017 -0.00045 0.00003 -0.00072 -0.00130 -0.00112 0.00073 0.00067 0.00171 -0.00008 -0.00039 -0.00016 0.00022 0.00064 -0.00024 0.00024 0.00011 0.00057 -0.00038 -0.00038 -0.00021 0.00010 0.00030 0.00027 -0.00032 -0.00023 -0.00016 0.00079 0.00045 0.00109 -0.00154 -0.00120 -0.00183 -0.00322 -0.00381 -0.00338 -0.00355 -0.00414 -0.00371 -0.00318 -0.00377 -0.00335 -0.00006 0.00162 -0.00150 0.00045 0.00213 -0.00099 -0.00014 0.00154 -0.00158 0.00131 0.00183 0.00094 0.00185 0.00237 0.00147 0.00161 0.00213 0.00123 0.00066 0.00041 0.00060 0.00036 0.00012 0.00030 0.00079 0.00054 0.00073 -0.00047 -0.00208 0.00095 -0.00081 -0.00241 0.00062 -0.00051 -0.00211 0.00092 0.00339 0.00344 0.00404 0.00366 0.00371 0.00431 0.00333 0.00338 0.00398 0.00138 0.00125 0.00143 0.00099 0.00085 0.00103 0.00119 0.00106 0.00124 2.77331 2.77337 2.92091 2.89432 2.09251 2.09250 2.92114 2.09855 2.09854 2.10716 2.10716 2.91736 2.09580 2.09579 2.89447 2.92212 2.09243 2.09242 2.10721 2.10720 2.91762 2.09652 2.09652 2.09106 2.09106 2.08918 2.09045 2.09049 2.08895 1.96516 1.96536 1.92046 1.92040 1.89581 1.89593 1.86279 1.97010 1.91368 1.91363 1.90402 1.90397 1.85485 1.88436 1.91895 1.91908 1.93133 1.93133 1.87910 1.97109 1.90458 1.90459 1.91295 1.91291 1.85402 1.96486 1.89728 1.89732 1.91929 1.91923 1.86284 1.88453 1.91900 1.91913 1.93125 1.93131 1.87892 1.96364 1.91007 1.91011 1.91053 1.91063 1.85573 1.93751 1.93743 1.94569 1.87805 1.88117 1.88119 1.93613 1.93608 1.94581 1.87768 1.88277 1.88273 3.14098 -1.03365 1.03235 -3.14089 1.03370 -1.03214 -3.14127 1.01536 -1.01479 1.02426 -1.10231 -3.13246 -1.02350 3.13313 1.10298 -3.14115 1.04122 -1.04019 -1.00951 -3.11032 1.09146 1.01038 -1.09043 3.11135 -3.14084 -1.00870 1.01025 -1.00885 1.12330 -3.14094 1.01043 -3.14061 -1.12166 -1.04461 1.04350 3.14103 3.11114 -1.08394 1.01359 1.08282 -3.11226 -1.01473 3.14119 -1.04106 1.04006 1.01032 3.11125 -1.09081 -1.01118 1.08976 -3.11230 3.14073 1.01280 -1.01436 -1.02407 3.13118 1.10402 1.02234 -1.10560 -3.13275 -1.04411 1.04173 3.14037 1.08357 -3.11378 -1.01514 3.11128 -1.08607 1.01257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000988 0.000136 0.007143 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.860466e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 4 7 3 4 11 12 5 13 14 15 16 9 17 18 7 8 19 20 21 22 10 23 24 25 26 27 28 29 30 1.4653 1.4654 1.5459 1.5321 1.1075 1.1075 1.5459 1.1107 1.1107 1.1156 1.1156 1.5439 1.1092 1.1092 1.5322 1.5464 1.1075 1.1075 1.1156 1.1156 1.544 1.1096 1.1096 1.1067 1.1067 1.1057 1.1064 1.1064 1.1056 -DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 3 3 3 4 4 11 2 2 2 5 5 13 1 1 1 2 2 15 3 3 3 9 9 17 7 7 7 8 8 19 1 1 1 6 6 21 6 6 6 10 10 23 5 5 5 25 25 26 8 8 8 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 4 11 12 11 12 12 5 13 14 13 14 14 2 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 6 21 22 21 22 22 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 112.7287 112.5337 110.0365 110.0508 108.6445 108.6546 106.7364 112.8633 109.6368 109.6615 109.0787 109.0946 106.2901 108.0102 110.0256 110.0193 110.6126 110.6173 107.5642 112.9139 109.1315 109.1379 109.5879 109.5887 106.2613 112.5119 108.724 108.7269 109.9767 109.9898 106.731 108.0169 110.0251 110.0222 110.611 110.6175 107.5564 112.5129 109.4611 109.4507 109.4527 109.4343 106.3393 110.9976 111.0007 111.4476 107.6262 107.8049 107.7965 110.9265 110.9119 111.4713 107.6012 107.8877 107.882 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 7 4 4 4 4 4 4 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 3 3 3 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 4 4 4 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 15 16 6 21 22 5 13 14 5 13 14 5 13 14 1 15 16 1 15 16 1 15 16 9 17 18 9 17 18 9 17 18 25 26 27 25 26 27 25 26 27 1 21 22 1 21 22 1 21 22 10 23 24 10 23 24 10 23 24 28 29 30 28 29 30 28 29 179.9198 -59.2494 59.087 -179.8716 59.2956 -59.0327 -179.7969 58.3938 -57.9494 58.8889 -62.9205 -179.2637 -58.4597 179.7309 63.3878 -179.9713 59.5647 -59.5122 -57.8662 -178.3303 62.5928 57.8985 -62.5655 178.3576 -180.0321 -57.8992 57.8294 -57.9085 64.2244 -180.0471 57.8015 -180.0656 -64.3371 -59.8894 59.7645 179.9333 178.2343 -62.1119 58.057 61.9957 -178.3504 -58.1816 180.0037 -59.5296 59.5367 57.9331 178.3997 -62.5339 -57.9071 62.5596 -178.3741 179.7565 57.8318 -58.3498 -58.8848 179.1905 63.0089 58.3848 -63.5398 -179.7214 -59.902 59.6152 179.8481 62.0273 -178.4554 -58.2226 178.1949 -62.2878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.394509 0.000000 3.757149 1.527062 0.000000 1.420751 1.522177 2.523061 0.000000 4.917360 2.523187 1.528462 3.879647 0.000000 2.394778 4.783754 6.138764 3.682005 7.304332 0.000000 1.421315 3.682323 4.871628 2.349925 6.175280 1.522074 0.000000 3.756647 6.138035 7.389492 4.870742 8.655100 1.526090 2.522211 0.000000 6.234374 3.875964 2.520027 5.042467 1.520397 8.627546 7.389990 9.905495 0.000000 4.912467 7.299390 8.650247 6.169004 9.817335 2.518034 3.872859 1.520250 11.143532 0.000000 2.630543 1.097180 2.167158 2.152112 2.771538 4.873513 3.963415 6.286423 4.189279 7.342762 0.000000 2.618686 1.097283 2.166946 2.149360 2.746374 4.860221 3.953913 6.270305 4.158093 7.314859 1.750897 0.000000 4.068531 2.159026 1.096762 2.767223 2.160299 6.365691 5.027292 7.522904 2.761305 8.842692 2.509627 3.070975 0.000000 4.043837 2.157297 1.096882 2.740455 2.157942 6.335668 4.994280 7.484359 2.738862 8.798355 3.070014 2.525801 1.764783 0.000000 2.064301 2.159238 2.764783 1.096310 4.172622 3.998916 2.601458 5.013987 5.163919 6.370769 3.062920 2.502412 3.115841 2.526699 0.000000 2.065143 2.158988 2.774033 1.096335 4.196827 3.999880 2.602247 5.020572 5.200310 6.388404 2.498649 3.060600 2.565921 3.090441 1.783008 0.000000 5.064398 2.767541 2.162199 4.188478 1.096180 7.395742 6.375806 8.793625 2.147366 9.884217 2.563300 3.084039 2.501937 3.065895 4.722877 4.399737 0.000000 5.023846 2.747720 2.162870 4.157611 1.096265 7.347624 6.332358 8.740852 2.145237 9.821510 3.091597 2.514083 3.068078 2.514911 4.348155 4.716849 1.764986 0.000000 2.630650 4.873355 6.287034 3.963003 7.346693 1.097207 2.152066 2.166528 8.722618 2.769044 4.713145 5.015110 6.452091 6.662397 4.532427 4.172971 7.274139 7.436999 0.000000 2.619015 4.860271 6.271237 3.953700 7.319282 1.097414 2.149602 2.166016 8.688554 2.742942 5.015294 4.686240 6.675454 6.414400 4.166736 4.524955 7.455866 7.198032 1.750713 0.000000 2.064644 3.999077 5.014658 2.601375 6.377595 2.159317 1.096385 2.764304 7.488652 4.165132 4.532687 4.166714 5.240485 4.894196 2.368327 2.965234 6.752334 6.472837 3.063026 2.502804 0.000000 2.065551 4.000110 5.021193 2.602303 6.394938 2.159059 1.096364 2.773758 7.515384 4.189867 4.173227 4.525064 4.934813 5.209085 2.965351 2.370226 6.531819 6.727471 2.498765 3.060922 1.783216 0.000000 4.050050 6.342072 7.491646 5.000591 8.811082 2.160786 2.746238 1.096318 9.988291 2.144837 6.668425 6.420552 7.669721 7.425093 4.901018 5.215181 9.080485 8.857253 3.072354 2.529190 2.533540 3.095732 0.000000 4.072831 6.370322 7.528718 5.032272 8.853444 2.160228 2.771611 1.096127 10.041524 2.147424 6.456240 6.679426 7.501958 7.668776 5.245982 4.940363 8.947056 9.069978 2.509712 3.071413 3.120956 2.571564 1.764882 0.000000 6.437983 4.190141 2.782701 5.186473 2.168681 8.795046 7.501569 10.005272 1.094570 11.284800 4.741894 4.372544 3.129180 2.548500 5.073468 5.412531 3.065958 2.500812 9.022085 8.814601 7.439341 7.676177 9.967828 10.178787 0.000000 6.470388 4.203629 2.781250 5.211262 2.168523 8.836204 7.538692 10.052100 1.094704 11.340511 4.414753 4.726065 2.571193 3.094582 5.399231 5.136399 2.504448 3.064440 8.888548 9.028477 7.684972 7.504244 10.167972 10.069015 1.774685 0.000000 7.068542 4.676214 3.470672 5.966566 2.159097 9.458933 8.295198 10.792053 1.094472 11.972969 4.859338 4.822933 3.761508 3.745036 6.135251 6.174086 2.473691 2.472579 9.498367 9.459780 8.432765 8.462665 10.908969 10.963547 1.771896 1.771935 0.000000 5.060671 7.386161 8.776923 6.364240 9.865327 2.781214 4.183956 2.168640 11.224359 1.094746 7.480380 7.237762 9.099318 8.881163 6.498208 6.757093 9.971002 9.747428 3.134602 2.553318 4.364407 4.739374 2.500268 3.066085 11.328834 11.523794 12.009849 0.000000 5.078795 7.410559 8.809284 6.389835 9.903497 2.779577 4.201175 2.168316 11.272523 1.094699 7.290363 7.469197 8.958426 9.087854 6.764569 6.547110 9.848762 9.941987 2.579678 3.091967 4.732619 4.414077 3.064103 2.504717 11.516668 11.436851 12.059974 1.774815 0.000000 5.839180 8.233440 9.528789 7.017297 10.755638 3.468516 4.674699 2.159042 12.039249 1.094491 8.315558 8.288263 9.670853 9.623372 7.142849 7.160979 10.853263 10.789433 3.769878 3.751491 4.839006 4.863485 2.472261 2.473709 12.141713 12.199407 12.903451 1.772003 1.772065 0.000000 8.6801334 0.2739900 0.2696678 -9.88067 -9.87796 -9.87741 -9.87317 -9.87180 -0.94370 -0.73022 -0.71789 -0.67988 -0.64431 -0.59655 -0.55081 -0.52964 -0.51677 -0.51178 -0.44054 -0.43165 -0.42226 -0.39995 -0.39216 -0.37337 -0.37082 -0.35782 -0.34271 -0.33917 -0.31855 -0.30944 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13228 0.85944 0.93884 0.90024 0.95746 1.13449 1.36211 0.12539 0.37036 0.46231 1.17424 0.81419 0.72642 0.60086 0.86375 0.88655 0.93429 0.05324 0.13300 0.21251 1.17426 0.81425 0.72608 0.59327 0.86836 0.88537 0.92217 0.04980 0.13614 0.18298 1.17435 0.81413 0.74688 0.58264 0.78570 0.87184 0.95958 0.01326 0.12306 0.19858 1.17426 0.81427 0.72663 0.58768 0.86293 0.88694 0.92532 0.04140 0.13814 0.20617 1.17425 0.81420 0.72749 0.59674 0.86247 0.88656 0.93428 0.04556 0.13125 0.20750 1.17435 0.81414 0.74744 0.58000 0.79066 0.86690 0.95962 0.01029 0.11895 0.18903 1.17425 0.81430 0.72586 0.58543 0.86429 0.88926 0.92495 0.05392 0.13624 0.18783 1.17422 0.81433 0.72660 0.66930 0.89121 0.90918 0.92246 0.16093 0.20173 0.23073 1.17422 0.81434 0.72702 0.66915 0.89372 0.90467 0.92463 0.16605 0.18929 0.23105 0.51643 0.27273 0.51623 0.27441 0.51871 0.29026 0.51863 0.29396 0.52331 0.29646 0.52331 0.29607 0.51927 0.27805 0.51922 0.27866 0.51615 0.27557 0.51592 0.27743 0.52312 0.29961 0.52315 0.29913 0.51914 0.28544 0.51920 0.28367 0.51569 0.27311 0.51564 0.27314 0.51621 0.26531 0.51532 0.27122 0.51537 0.27126 0.51615 0.26709 -0.0246 1.3819 0.0145 1.3822 -63.2323 -66.0338 -63.9877 1.7795 0.0526 -0.0632 1.1856 -1.6158 0.4302 1.7795 0.0526 -0.0632 13.3453 -3.3844 -0.5229 0.5041 -2.8042 -0.7653 0.7544 -0.4851 -0.1457 0.1077 -5459.4550 -225.1209 -123.4481 63.9294 1.3277 9.6798 -0.3218 0.1511 0.1834 -928.1531 -896.1968 -50.2992 -0.2958 0.0743 -1.4425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425438 0.000000 3.821517 1.545863 0.000000 1.465326 1.532094 2.559742 0.000000 5.001346 2.576170 1.545936 3.941596 0.000000 2.425691 4.843156 6.239211 3.763727 7.414241 0.000000 1.465388 3.763561 4.996021 2.440045 6.315631 1.532216 0.000000 3.822029 6.239441 7.544393 4.996277 8.813908 1.546397 2.559963 0.000000 6.352633 3.956276 2.575284 5.135023 1.543894 8.778274 7.570018 10.113760 0.000000 4.995160 7.407592 8.807469 6.310009 9.973140 2.569788 3.936675 1.544028 11.347768 0.000000 2.638075 1.107512 2.188480 2.158431 2.821453 4.899855 4.017129 6.346954 4.260011 7.403038 0.000000 2.638496 1.107513 2.188664 2.158562 2.818314 4.902131 4.018325 6.349365 4.257692 7.404514 1.777527 0.000000 4.134506 2.185690 1.110664 2.797592 2.178524 6.471377 5.149702 7.683125 2.799741 9.005404 2.543483 3.104491 0.000000 4.133059 2.186009 1.110665 2.794490 2.178731 6.471082 5.147550 7.682274 2.799149 9.004508 3.104562 2.547179 1.777412 0.000000 2.123993 2.189826 2.820484 1.115606 4.258500 4.101368 2.702198 5.165782 5.284255 6.545639 3.094439 2.525079 3.156133 2.595273 0.000000 2.123912 2.189884 2.820138 1.115604 4.260434 4.099066 2.700824 5.163191 5.285879 6.544379 2.525180 3.094578 2.598240 3.150246 1.800086 0.000000 5.112209 2.800207 2.178119 4.227681 1.109195 7.458550 6.476923 8.899052 2.182234 9.978340 2.590070 3.136741 2.531316 3.092740 4.790129 4.446785 0.000000 5.110365 2.799757 2.178202 4.225321 1.109195 7.457573 6.474745 8.897739 2.182246 9.976779 3.141116 2.586133 3.092652 2.532419 4.441164 4.789757 1.774725 0.000000 2.640113 4.901857 6.348333 4.018803 7.411890 1.107473 2.159541 2.188153 8.821764 2.813089 4.705992 5.032893 6.521231 6.759642 4.611875 4.248455 7.290661 7.503501 0.000000 2.639943 4.903390 6.350624 4.020037 7.412994 1.107470 2.159576 2.188319 8.823327 2.809356 5.031675 4.709848 6.762102 6.524879 4.252306 4.610967 7.504354 7.290773 1.777400 0.000000 2.124053 4.101184 5.165940 2.702578 6.550790 2.189925 1.115622 2.820224 7.707371 4.254345 4.610360 4.250117 5.383730 5.074675 2.482867 3.065780 6.888018 6.649316 3.095247 2.526208 0.000000 2.124022 4.099008 5.162794 2.700470 6.549194 2.190014 1.115630 2.820384 7.705252 4.257060 4.247435 4.609552 5.073613 5.376621 3.064557 2.479009 6.651188 6.884473 2.526094 3.095330 1.800031 0.000000 4.128837 6.466359 7.677563 5.143109 9.005632 2.183101 2.790142 1.109609 10.239620 2.180915 6.753505 6.518458 7.858995 7.654527 5.069911 5.372804 9.222758 9.048962 3.101614 2.544193 2.590469 3.146385 0.000000 4.131228 6.467844 7.679249 5.145986 9.007487 2.182966 2.794050 1.109607 10.241715 2.180675 6.516482 6.757202 7.657108 7.859623 5.379461 5.070178 9.052032 9.223262 2.540299 3.101664 3.152588 2.594865 1.776291 0.000000 6.580580 4.281209 2.843001 5.294933 2.198398 8.980373 7.709190 10.254575 1.106718 11.537026 4.824421 4.481486 3.164134 2.613257 5.208386 5.509612 3.108835 2.548049 9.156287 8.983151 7.685967 7.889883 10.260789 10.416480 0.000000 6.581318 4.280950 2.842076 5.295903 2.198443 8.980472 7.710130 10.254865 1.106725 11.537668 4.482547 4.822121 2.612857 3.161475 5.509819 5.211056 2.548844 3.108898 8.980941 9.157902 7.893720 7.684767 10.414440 10.263201 1.786459 0.000000 7.198620 4.773694 3.538489 6.073881 2.203344 9.615609 8.484877 11.002462 1.105745 12.176095 4.947801 4.944887 3.815677 3.815897 6.271693 6.273777 2.529016 2.529816 9.601527 9.602695 8.663196 8.661560 11.164190 11.166156 1.787704 1.787614 0.000000 5.147636 7.495459 8.934589 6.510584 10.022245 2.834701 4.257858 2.197369 11.432209 1.106392 7.540240 7.327491 9.263109 9.089164 6.682714 6.918665 10.063459 9.902964 3.175637 2.622328 4.469079 4.819031 2.545300 3.106955 11.587386 11.725135 12.216539 0.000000 5.146900 7.493875 8.933417 6.510551 10.020930 2.832228 4.258642 2.197191 11.431303 1.106401 7.324406 7.538689 9.089154 9.261107 6.919812 6.683150 9.903198 10.060163 2.623636 3.165899 4.817326 4.475342 3.107053 2.546516 11.723611 11.587682 12.215351 1.785650 0.000000 5.942852 8.367884 9.719366 7.184134 10.942790 3.534826 4.756971 2.203687 12.280018 1.105649 8.399164 8.401405 9.867281 9.866619 7.345436 7.343249 10.976108 10.974847 3.828567 3.827202 4.946119 4.947468 2.528610 2.526572 12.433627 12.433947 13.141432 1.788304 1.788246 0.000000 8.3099465 0.2642274 0.2598864 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= 134 134 134 134 134 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4431 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 133 133 133 134 134 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.259529225823 -429.360217298848 -0.100688073025 -429.564055822472 -0.203838523623 -429.564337046866 -0.000281224394 -429.567587233511 -0.003250186645 -429.567637536496 -0.000050302984 -429.567639574332 -0.000002037836 -429.567872976451 -0.000233402120 -429.567873067786 -0.000000091335 -429.567873068217 -0.000000000431 -429.567873078460 -0.000000010244 -429.567873078542 -0.000000000082 -429.567873078564 -0.000000000022 -429.567873078560 0.000000000005 -429.567873079 14 4.279100426589e+02 -2.055893335225e+03 6.698983191571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.69384013e-03 5.43690026e-01 5.71263256e-03 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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000667673 -0.026785916 -0.000617024 0.003698936 0.002301136 0.000047524 0.002109913 -0.008117716 0.000317969 -0.016073342 -0.004573089 -0.000484618 -0.000777332 0.005077595 -0.000075222 -0.003668244 0.001965797 0.000343074 0.015858045 -0.003988642 -0.000240349 -0.000657870 -0.002726044 0.000180155 -0.006171190 -0.002227346 -0.000206514 0.006069271 0.001173503 -0.000168392 0.000976492 -0.002740866 -0.006104243 0.000838417 -0.002892394 0.006021596 -0.001268953 0.005479858 -0.005997496 -0.001020394 0.005477933 0.006113419 -0.002091673 0.009341219 0.008864273 -0.001868905 0.009661996 -0.008534594 0.001634958 -0.005430144 -0.005602301 0.002192781 -0.005479475 0.005322309 -0.000611312 -0.002766249 -0.006122835 -0.000682048 -0.002923543 0.005991299 0.001785187 0.009358636 0.008791314 0.001693939 0.009692078 -0.008470035 -0.000941300 0.005894316 0.005697828 -0.000408926 0.005929329 -0.005767473 -0.001063471 0.004794321 0.005589049 -0.001540086 0.004978075 -0.005277997 -0.007769575 -0.002545998 0.000188710 0.000460932 -0.004832802 0.005246481 0.000821910 -0.004943732 -0.005210879 0.007806167 0.001848163 0.000164970 0.026785916 0.005859590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -429.574726522775 -429.574812705721 -0.000086182946 -429.574803476887 0.000009228834 -429.574821700458 -0.000018223571 -429.575059462720 -0.000237762261 -429.575059552097 -0.000000089377 -429.575059553136 -0.000000001039 -429.575059566073 -0.000000012937 -429.575059566888 -0.000000000815 -429.575059566905 -0.000000000016 -429.575059567 10 4.271951785440e+02 -2.037624361824e+03 6.612462408852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 402653184 MDV= 353860710 LenX= 353860710 LenY= 353840669 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85937 0.94387 0.91913 0.93696 1.11431 1.35898 0.15345 0.38105 0.47120 1.17428 0.81421 0.72551 0.61362 0.85437 0.88056 0.93040 0.05178 0.13097 0.21173 1.17431 0.81428 0.72450 0.61024 0.85699 0.87833 0.91498 0.05205 0.13919 0.17801 1.17443 0.81416 0.74447 0.60552 0.76652 0.86274 0.94705 0.01706 0.12509 0.19843 1.17431 0.81429 0.72501 0.60587 0.85127 0.87915 0.91845 0.04201 0.14155 0.19906 1.17429 0.81423 0.72655 0.60889 0.85294 0.88030 0.93017 0.04393 0.12868 0.21158 1.17443 0.81417 0.74503 0.60292 0.77053 0.85921 0.94693 0.01531 0.12215 0.18953 1.17430 0.81433 0.72416 0.60523 0.85185 0.88064 0.91758 0.05820 0.13961 0.17997 1.17426 0.81436 0.72484 0.68461 0.87980 0.90314 0.91569 0.15970 0.20599 0.23118 1.17426 0.81437 0.72534 0.68351 0.88571 0.89539 0.91789 0.16980 0.18851 0.23213 0.51174 0.28179 0.51173 0.28188 0.51312 0.30345 0.51311 0.30367 0.51478 0.30691 0.51478 0.30693 0.51390 0.28953 0.51389 0.28953 0.51165 0.28318 0.51164 0.28330 0.51468 0.30958 0.51469 0.30965 0.51378 0.29508 0.51379 0.29491 0.51080 0.28008 0.51079 0.28010 0.51126 0.27225 0.51068 0.27782 0.51068 0.27785 0.51130 0.27409 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270725 -0.387412 -0.342883 -0.255479 -0.350969 -0.371568 -0.240218 -0.345869 -0.693579 -0.686919 0.206470 0.206383 0.183424 0.183218 0.178318 0.178291 0.196573 0.196575 0.205165 0.205061 0.175740 0.175666 0.191134 0.191300 0.209119 0.209107 0.216485 0.211503 0.211471 0.214617 0.00000 -8.37307286e-03 5.54523525e-01 2.52367494e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0213 1.4095 0.0064 1.4096 -62.3451 -65.8719 -64.3682 1.5348 0.0071 0.0029 1.8500 -1.6768 -0.1731 1.5348 0.0071 0.0029 13.2976 -3.9285 -1.2510 0.6192 -2.7008 -0.4361 0.7288 -0.7398 -0.4355 0.0059 -5608.6121 -234.3850 -125.3147 53.2571 0.6981 9.0707 -0.4767 0.3954 -0.1901 -965.0168 -934.2778 -51.5756 -0.2154 0.1858 -2.0332 0 -429.5750596 9.514E-9 2.418E-4 1.3753969,-1.2466895,-0.1287074,1.1410779,0.0052435,0.0021306 C01 [X(C9H20O1)] -0.0083731 0.5545235 0.0025237 @ 0.000020462 -0.001074767 -0.000032767 0.000066038 0.000238549 -0.000007677 -0.000051277 -0.000061313 -0.000031470 -0.000958560 0.000866958 0.000014532 0.000016238 -0.000003040 -0.000006516 -0.000098656 0.000218956 -0.000003677 0.000946215 0.000874195 0.000005676 0.000094152 0.000022787 -0.000023386 -0.000041172 -0.000012496 -0.000006357 0.000010735 -0.000029955 -0.000005911 0.000005136 0.000040680 0.000112362 0.000004118 0.000069040 -0.000092541 0.000015319 -0.000061496 0.000116193 0.000017743 -0.000097870 -0.000085943 0.000054070 -0.000266902 -0.000150257 0.000038676 -0.000274996 0.000142909 0.000013782 0.000053245 0.000107229 0.000010477 0.000063385 -0.000104159 0.000003738 0.000042764 0.000108397 0.000005978 0.000071807 -0.000083782 -0.000047254 -0.000264199 -0.000150497 -0.000029149 -0.000278403 0.000145063 -0.000024296 -0.000082185 -0.000094337 -0.000050200 -0.000060754 0.000113663 -0.000031683 -0.000064201 -0.000110378 -0.000022728 -0.000067922 0.000107434 0.000032486 0.000123095 0.000010794 0.000028914 0.000059083 -0.000104301 0.000044479 0.000055129 0.000100163 -0.000073780 -0.000099175 0.000009542 124.09570000000001 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029161 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32497.inp" -scrdir="/scratch/" chk=000029161-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 000029161 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 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001075 0.000242 0.006798 0.003392 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.635781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 519.6078743491 140 320 140 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425438 0.000000 3.821517 1.545863 0.000000 1.465326 1.532094 2.559743 0.000000 5.001346 2.576170 1.545936 3.941596 0.000000 2.425691 4.843156 6.239212 3.763727 7.414241 0.000000 1.465388 3.763561 4.996021 2.440045 6.315631 1.532217 0.000000 3.822029 6.239440 7.544393 4.996277 8.813908 1.546396 2.559963 0.000000 6.352633 3.956276 2.575284 5.135023 1.543895 8.778275 7.570018 10.113760 0.000000 4.995159 7.407592 8.807469 6.310008 9.973139 2.569787 3.936675 1.544028 11.347768 0.000000 2.638075 1.107511 2.188480 2.158430 2.821453 4.899855 4.017129 6.346953 4.260011 7.403037 0.000000 2.638496 1.107513 2.188665 2.158562 2.818313 4.902132 4.018326 6.349365 4.257692 7.404513 1.777527 0.000000 4.134507 2.185691 1.110664 2.797592 2.178524 6.471377 5.149703 7.683125 2.799741 9.005404 2.543483 3.104491 0.000000 4.133059 2.186010 1.110665 2.794491 2.178731 6.471083 5.147551 7.682274 2.799149 9.004508 3.104562 2.547179 1.777412 0.000000 2.123993 2.189825 2.820484 1.115606 4.258499 4.101369 2.702199 5.165782 5.284255 6.545639 3.094438 2.525079 3.156133 2.595273 0.000000 2.123912 2.189884 2.820138 1.115603 4.260433 4.099066 2.700824 5.163191 5.285879 6.544379 2.525179 3.094577 2.598240 3.150247 1.800085 0.000000 5.112210 2.800207 2.178120 4.227681 1.109195 7.458551 6.476924 8.899052 2.182234 9.978340 2.590071 3.136742 2.531316 3.092740 4.790130 4.446785 0.000000 5.110365 2.799757 2.178203 4.225321 1.109195 7.457574 6.474745 8.897739 2.182246 9.976779 3.141116 2.586134 3.092653 2.532420 4.441164 4.789757 1.774725 0.000000 2.640113 4.901857 6.348333 4.018802 7.411889 1.107473 2.159541 2.188153 8.821764 2.813089 4.705991 5.032893 6.521232 6.759642 4.611875 4.248455 7.290661 7.503501 0.000000 2.639943 4.903390 6.350625 4.020037 7.412994 1.107471 2.159577 2.188319 8.823327 2.809356 5.031674 4.709847 6.762102 6.524880 4.252306 4.610967 7.504354 7.290773 1.777400 0.000000 2.124053 4.101183 5.165940 2.702577 6.550789 2.189925 1.115622 2.820224 7.707371 4.254345 4.610359 4.250116 5.383730 5.074675 2.482867 3.065779 6.888018 6.649316 3.095247 2.526208 0.000000 2.124023 4.099008 5.162794 2.700469 6.549194 2.190014 1.115629 2.820384 7.705252 4.257060 4.247435 4.609552 5.073613 5.376621 3.064557 2.479009 6.651188 6.884474 2.526095 3.095331 1.800030 0.000000 4.128838 6.466359 7.677564 5.143110 9.005632 2.183102 2.790143 1.109610 10.239621 2.180915 6.753505 6.518458 7.858996 7.654527 5.069911 5.372804 9.222759 9.048963 3.101615 2.544194 2.590470 3.146385 0.000000 4.131228 6.467844 7.679249 5.145986 9.007486 2.182966 2.794049 1.109607 10.241715 2.180676 6.516481 6.757202 7.657108 7.859623 5.379461 5.070178 9.052032 9.223262 2.540299 3.101664 3.152587 2.594865 1.776291 0.000000 6.580580 4.281209 2.843000 5.294933 2.198398 8.980373 7.709190 10.254574 1.106717 11.537026 4.824420 4.481485 3.164133 2.613256 5.208385 5.509611 3.108835 2.548049 9.156287 8.983150 7.685967 7.889882 10.260789 10.416479 0.000000 6.581319 4.280949 2.842075 5.295903 2.198443 8.980472 7.710130 10.254864 1.106725 11.537668 4.482547 4.822120 2.612856 3.161474 5.509819 5.211056 2.548844 3.108898 8.980941 9.157902 7.893719 7.684766 10.414440 10.263200 1.786458 0.000000 7.198620 4.773694 3.538489 6.073881 2.203344 9.615609 8.484877 11.002461 1.105744 12.176094 4.947801 4.944886 3.815676 3.815896 6.271692 6.273777 2.529016 2.529815 9.601527 9.602694 8.663195 8.661559 11.164190 11.166155 1.787703 1.787614 0.000000 5.147635 7.495459 8.934589 6.510583 10.022245 2.834700 4.257858 2.197369 11.432209 1.106391 7.540240 7.327491 9.263109 9.089165 6.682714 6.918665 10.063459 9.902964 3.175637 2.622328 4.469079 4.819031 2.545300 3.106955 11.587386 11.725134 12.216539 0.000000 5.146899 7.493874 8.933417 6.510550 10.020929 2.832227 4.258642 2.197191 11.431303 1.106401 7.324406 7.538689 9.089154 9.261108 6.919812 6.683150 9.903198 10.060163 2.623636 3.165900 4.817326 4.475342 3.107053 2.546516 11.723610 11.587681 12.215350 1.785650 0.000000 5.942852 8.367884 9.719367 7.184134 10.942790 3.534826 4.756971 2.203687 12.280019 1.105650 8.399164 8.401406 9.867281 9.866620 7.345436 7.343249 10.976109 10.974847 3.828568 3.827202 4.946120 4.947468 2.528610 2.526572 12.433627 12.433947 13.141432 1.788304 1.788246 0.000000 C9H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,10,5,8,3,6,2,7,4,1/rA:30OCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;;s1s6;s6;s5;s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 8.3099442 0.2642274 0.2598864 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= 5050 NPrTT= 24580 LenC2= 4431 LenP2D= 14579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 3.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 133 133 133 134 134 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -429.289997639889 -429.380571325858 -0.090573685970 -429.570292231874 -0.189720906016 -429.570474780187 -0.000182548313 -429.574762335659 -0.004287555472 -429.574821061353 -0.000058725694 -429.574823266421 -0.000002205068 -429.575058944215 -0.000235677794 -429.575059031524 -0.000000087310 -429.575059033975 -0.000000002451 -429.575059047709 -0.000000013733 -429.575059048199 -0.000000000490 -429.575059048220 -0.000000000022 -429.575059048227 -0.000000000007 -429.575059048 14 4.271951780694e+02 -2.037624355013e+03 6.612462435463e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 402653184 MDV= 353860470 LenX= 353860470 LenY= 353840429 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123636. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 8.75D+01 2.14D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 6.79D+00 4.50D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 9.67D-03 1.21D-02. 87 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 8.32D-07 1.32D-04. 29 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 3.55D-11 5.62D-07. 2 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.44D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 388 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.226 0.554 90.160 0.002 -0.002 85.447 158.897 -0.469 147.069 0.003 -0.006 144.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT741.800S Wed May 3 10:17:57 2017 -18.74814 -9.93150 -9.93146 -9.89061 -9.88768 -9.88708 -9.88383 -9.88377 -9.87919 -9.87827 -0.91878 -0.72255 -0.71039 -0.67325 -0.63975 -0.59400 -0.54964 -0.52662 -0.51462 -0.50868 -0.43062 -0.42285 -0.41651 -0.39242 -0.38564 -0.36886 -0.36695 -0.35550 -0.34011 -0.33601 -0.31687 -0.30829 -0.29728 -0.28903 -0.28856 -0.28342 -0.27566 -0.27227 -0.26978 -0.25313 -0.19294 0.06166 0.08888 0.09073 0.09294 0.09615 0.11055 0.13220 0.13393 0.14474 0.14962 0.15136 0.15878 0.16355 0.16609 0.17498 0.17930 0.18117 0.18167 0.18580 0.19448 0.19757 0.20633 0.20649 0.21673 0.22639 0.24532 0.24857 0.24914 0.25394 0.26212 0.27335 0.27883 0.28657 0.29176 0.30130 0.31071 0.31233 0.31955 0.32562 0.34564 0.35156 0.36168 0.37389 0.38766 0.39065 0.42546 0.43554 0.44232 0.47457 0.48171 0.49672 0.50566 0.52009 0.53748 0.54101 0.64678 0.73395 0.84771 0.85756 0.88066 0.88703 0.90984 0.92223 0.94491 0.97264 0.98488 0.98571 0.99654 1.00138 1.00993 1.02381 1.07038 1.08447 1.08521 1.09759 1.11535 1.13087 1.14225 1.15484 1.16938 1.17136 1.18550 1.19459 1.21811 1.23437 1.29477 1.39468 1.45957 1.78249 22.48007 22.51120 22.56635 22.58740 22.62067 22.64081 22.65891 22.66991 22.68122 41.55672 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.270725 -0.387409 -0.342880 -0.255483 -0.350969 -0.371571 -0.240214 -0.345869 -0.693579 -0.686919 0.206469 0.206382 0.183424 0.183217 0.178318 0.178292 0.196573 0.196575 0.205166 0.205061 0.175739 0.175666 0.191134 0.191300 0.209119 0.209108 0.216485 0.211503 0.211471 0.214617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.270725 0.025442 0.023761 0.101127 0.042179 0.038656 0.111191 0.036564 -0.058867 -0.049328 0.00000 9.90150366e-03 5.54504146e-01 7.15834227e-04 1.37225774e+02 5.53972177e-01 9.01604440e+01 1.56220803e-03 -2.39007329e-03 8.54467809e+01 -0.0008 0.0005 0.0008 7.6848 8.5613 31.2281 40.1885 53.3413 59.1852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4524 53.3349 59.0040 76.3001 99.0114 120.5545 131.7414 134.6764 150.2466 224.9033 230.2861 234.8385 238.6272 352.6564 388.0991 475.2141 502.8199 730.6932 742.5797 769.0351 808.4742 851.9863 876.8756 897.9545 936.2003 937.1193 968.4731 1010.1903 1027.9598 1061.3073 1072.9408 1079.6893 1084.4320 1114.5122 1135.8451 1139.2075 1161.6656 1201.3350 1212.2932 1248.8607 1259.1836 1270.7406 1271.4979 1278.5323 1282.8977 1292.4847 1317.0691 1342.5454 1355.5070 1361.9087 1388.5126 1392.0144 1410.8181 1466.9050 1467.8646 1470.6583 1473.3102 1476.5293 1477.4132 1477.8723 1482.1009 1487.2684 1490.1363 1496.5743 2890.1042 2901.9486 2938.7381 2939.9226 2951.9518 2963.5947 2967.9763 2969.7785 2973.4033 2988.0315 2989.7758 2991.9979 3006.3844 3021.6875 3051.8534 3052.7667 3066.8548 3069.5053 3071.7470 3072.0892 3.6517 3.6809 1.5076 3.0931 1.7086 2.5599 3.2380 1.9114 2.5965 3.9263 1.1115 1.1198 3.2235 2.8566 3.5879 3.2526 3.3172 1.0696 1.0736 1.1089 1.1302 1.1669 2.5579 1.8146 3.0856 1.1454 1.1430 3.8095 3.8089 3.6803 2.5904 3.0660 2.2858 2.3691 2.7919 1.3790 1.5942 1.4550 1.3641 1.2836 1.2174 1.3048 1.1544 1.0945 1.0878 1.0914 1.3322 1.4026 1.5568 1.5656 1.2176 1.2176 1.4904 1.0742 1.0725 1.0720 1.0690 1.0426 1.0665 1.0419 1.0713 1.0798 1.0905 1.0855 1.0546 1.0544 1.1045 1.1062 1.0588 1.0587 1.0563 1.0391 1.0364 1.0592 1.0593 1.0990 1.1004 1.1030 1.1039 1.1040 1.1010 1.0992 1.1010 1.0995 0.0021 0.0062 0.0031 0.0106 0.0099 0.0219 0.0331 0.0204 0.0345 0.1170 0.0347 0.0364 0.1081 0.2093 0.3184 0.4328 0.4941 0.3365 0.3488 0.3864 0.4352 0.4991 1.1588 0.8621 1.5934 0.5926 0.6317 2.2905 2.3714 2.4424 1.7570 2.1058 1.5837 1.7338 2.1222 1.0544 1.2675 1.2372 1.1812 1.1796 1.1372 1.2414 1.0996 1.0541 1.0549 1.0742 1.3615 1.4895 1.6854 1.7109 1.3831 1.3900 1.7478 1.3618 1.3615 1.3661 1.3672 1.3392 1.3716 1.3407 1.3864 1.4073 1.4267 1.4325 5.1898 5.2317 5.6202 5.6331 5.4358 5.4786 5.4822 5.3997 5.3986 5.5718 5.5789 5.7965 5.8599 5.9335 6.0577 6.0619 6.1013 6.1021 6.1207 6.1139 0.3587 0.1257 0.2770 0.6279 2.5539 0.8212 0.5099 1.0746 3.7309 0.2042 0.0084 0.0652 0.2758 1.4107 0.3107 4.8653 4.9305 10.4867 9.0744 0.0372 0.3380 1.0612 2.4348 18.4754 9.3070 0.9240 0.6758 6.6166 12.8512 46.0330 59.4045 68.1581 6.6617 9.4437 0.5249 0.2369 4.5251 1.2913 0.6009 3.3101 0.0222 0.1643 0.0251 0.2683 0.0344 0.5413 2.2449 8.7310 12.7575 26.1774 14.3427 7.0064 0.5174 0.6660 0.1062 1.4741 1.5558 12.5517 7.6128 12.5054 2.6368 21.9883 0.6723 11.6561 24.5614 110.5158 111.2501 1.8228 18.3997 37.9218 61.1158 28.6620 31.9890 30.5277 60.1918 2.7187 7.6005 12.9189 6.1154 65.1821 110.4836 53.9937 102.9207 54.6504 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.16 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