Gaussian 09 GINC-KIMIK2071 CBGUSER 000252936 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27311.inp" -scrdir="/scratch/" chk=000252936.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252936 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 3 6 7 8 5 9 11 6 12 13 14 15 10 16 17 18 19 20 21 22 23 24 25 26 1.4327 1.4524 1.4375 1.4397 1.5385 1.5285 1.5358 1.5218 1.1124 1.5283 1.1097 1.1026 1.1034 1.1054 1.5244 1.1078 1.1079 1.096 1.0939 1.0959 1.0988 1.0936 1.0981 1.0989 1.099 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 7 1 1 1 5 5 9 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 10 10 16 3 3 3 18 18 19 4 4 4 21 21 22 7 7 7 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 6 2 7 8 7 8 8 5 9 11 9 11 11 6 12 13 12 13 13 5 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 116.843 116.2318 110.0909 105.8017 110.9084 105.4656 110.7699 113.5574 109.0212 103.517 107.6239 113.2996 111.2662 111.6468 109.3401 109.291 111.1581 109.2087 111.3689 106.4034 110.2749 108.9904 101.9988 112.5955 112.5862 109.8444 112.0116 108.6659 108.6197 110.1326 110.1135 107.1571 110.8099 112.3376 110.8668 107.2019 108.2488 107.1801 111.0594 111.8565 110.7231 108.3286 106.1999 108.4632 110.6861 110.6308 111.6192 106.8172 108.4549 108.4734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 16 16 16 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 2 7 8 5 9 11 1 7 8 5 14 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 6 12 13 6 12 13 6 12 13 21 22 23 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 24 25 26 24 25 26 24 25 26 52.304 165.7949 -70.6486 -54.6522 -175.5279 66.1489 -51.7735 -165.4796 71.2603 54.4854 -69.5917 174.2937 -57.8908 -179.7906 63.9532 58.7705 -63.1293 -179.3855 -179.7614 58.3388 -57.9174 -58.1402 61.7416 -178.3649 179.3003 -60.8179 59.0756 60.8443 -179.2739 -59.3804 53.071 -66.4194 176.4323 167.7574 48.267 -68.8812 -65.4728 175.0368 57.8886 56.7092 177.8754 -61.0214 -61.2274 59.9388 -178.958 172.2037 -66.6301 54.4731 -53.5997 68.3708 -166.7846 65.9415 -172.0879 -47.2434 -176.8362 -54.8656 69.9789 -59.435 58.7686 179.6595 61.6211 179.8247 -59.2844 179.5807 -62.2157 58.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4193 LenP2D= 14839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.49D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00294 0.00389 0.00443 0.00629 0.01161 0.01917 0.03455 0.03480 0.03664 0.04502 0.04834 0.05019 0.05383 0.05414 0.05447 0.05648 0.05649 0.05668 0.05719 0.05779 0.06248 0.07331 0.07810 0.07932 0.08526 0.08971 0.09321 0.11671 0.12312 0.12536 0.14119 0.15386 0.15532 0.15715 0.16000 0.16000 0.16000 0.16000 0.16077 0.16153 0.16403 0.17458 0.19354 0.20949 0.22238 0.26805 0.28222 0.29029 0.29610 0.30189 0.30690 0.32333 0.32713 0.32823 0.32828 0.33015 0.33225 0.33410 0.33605 0.33800 0.33835 0.33961 0.34051 0.34137 0.34280 0.34459 0.34486 0.36023 0.36639 0.39335 0.40207 RFO step: Lambda=-2.87809300D-07. 1 2 3 0.00172265 0.00000298 0.00000000 0.00000292 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79213 2.80834 2.79435 2.78698 2.90939 2.91874 2.91617 2.88967 2.10469 2.90991 2.08979 2.09357 2.10103 2.08302 2.91184 2.09098 2.09087 2.08539 2.08495 2.08533 2.08673 2.08916 2.08542 2.08416 2.08416 2.08912 2.00637 1.98616 1.94044 1.84809 1.93723 1.84585 1.93401 1.95477 1.90537 1.84477 1.90503 1.98808 1.90499 1.91362 1.91509 1.90127 1.92177 1.91264 1.92031 1.89249 1.93199 1.93041 1.82583 1.92733 1.95419 1.89157 1.98734 1.87317 1.87506 1.92363 1.92413 1.87633 1.91030 1.96863 1.91074 1.88547 1.90169 1.88580 1.92297 1.92950 1.92834 1.89731 1.88845 1.89637 1.92796 1.92792 1.92772 1.88952 1.89474 1.89500 0.92258 2.91926 -1.23874 -0.95811 -3.10339 1.12286 -0.91291 -2.91098 1.25025 0.96199 -1.17998 3.06997 -1.01837 3.13088 1.11756 1.04243 -1.09151 -3.10482 -3.13225 1.01700 -0.99632 -1.00862 1.09095 -3.09194 3.10958 -1.07404 1.02625 1.05296 -3.13067 -1.03037 0.96016 -1.13367 3.07628 3.01735 0.92353 -1.14971 -1.12084 3.06852 0.99528 1.05545 -3.13019 -1.03034 -1.03629 1.06126 -3.12208 3.10663 -1.07901 1.02084 -0.97680 1.16697 -3.00671 1.11008 -3.02934 -0.91984 -3.09380 -0.95003 1.15947 -1.04004 1.05000 -3.13647 1.06586 -3.12728 -1.03056 3.13443 -1.05872 1.03800 -0.00004 0.00000 -0.00008 0.00005 -0.00008 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00004 0.00004 0.00003 0.00000 0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00008 0.00000 0.00007 -0.00005 -0.00007 -0.00005 0.00004 0.00006 -0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00012 0.00011 0.00008 0.00013 0.00003 -0.00044 -0.00003 -0.00007 -0.00007 -0.00008 -0.00004 -0.00005 -0.00012 0.00004 0.00014 0.00001 0.00002 -0.00006 -0.00016 -0.00006 -0.00010 -0.00002 -0.00005 -0.00008 -0.00008 -0.00010 0.00018 0.00018 -0.00030 0.00010 -0.00002 0.00013 -0.00002 0.00013 -0.00009 -0.00002 -0.00008 0.00021 0.00007 -0.00010 -0.00001 -0.00014 0.00029 -0.00019 0.00028 -0.00023 -0.00010 -0.00002 -0.00018 0.00005 0.00020 0.00004 0.00007 0.00018 0.00017 -0.00009 -0.00012 -0.00021 -0.00003 0.00018 0.00002 -0.00004 -0.00009 -0.00005 0.00016 0.00032 -0.00020 -0.00012 -0.00015 -0.00003 -0.00001 0.00004 0.00012 -0.00016 -0.00001 0.00001 -0.00007 -0.00001 0.00019 -0.00011 -0.00029 -0.00012 0.00005 0.00002 -0.00020 0.00015 0.00018 0.00024 0.00019 0.00013 0.00021 -0.00005 -0.00011 -0.00003 0.00008 0.00002 0.00010 -0.00028 -0.00023 -0.00016 0.00014 0.00018 0.00025 -0.00009 -0.00004 0.00003 0.00010 0.00043 0.00063 0.00014 0.00047 0.00067 0.00021 0.00054 0.00073 0.00169 0.00185 0.00190 0.00170 0.00186 0.00191 0.00154 0.00170 0.00175 -0.00011 -0.00018 0.00004 -0.00041 -0.00048 -0.00026 -0.00065 -0.00072 -0.00049 0.00027 0.00010 0.00021 0.00048 0.00031 0.00042 0.00009 -0.00008 0.00003 0.00003 0.00002 -0.00009 0.00012 -0.00045 -0.00005 -0.00004 -0.00016 0.00005 -0.00006 0.00020 0.00000 0.00005 -0.00006 -0.00015 0.00002 0.00003 0.00012 0.00010 0.00012 0.00017 -0.00003 0.00013 0.00015 0.00012 0.00002 0.00009 0.00010 0.00018 -0.00050 0.00038 -0.00052 0.00046 -0.00007 -0.00014 -0.00021 0.00020 0.00008 0.00016 -0.00010 0.00021 -0.00015 0.00009 -0.00006 0.00032 -0.00042 -0.00023 0.00017 0.00005 0.00023 -0.00016 -0.00006 -0.00014 -0.00006 -0.00001 0.00005 0.00015 0.00001 0.00050 -0.00001 0.00044 -0.00027 -0.00043 -0.00028 0.00036 0.00025 -0.00052 0.00001 -0.00015 0.00004 -0.00005 -0.00006 -0.00005 -0.00012 0.00012 0.00016 -0.00041 -0.00122 -0.00141 0.00029 0.00040 0.00053 0.00030 0.00109 0.00125 -0.00011 -0.00037 -0.00040 -0.00044 -0.00038 -0.00035 -0.00072 -0.00065 -0.00063 -0.00054 -0.00047 -0.00045 0.00041 0.00041 0.00037 -0.00042 -0.00042 -0.00047 -0.00002 -0.00002 -0.00007 0.00019 0.00023 0.00078 -0.00012 -0.00008 0.00047 -0.00007 -0.00003 0.00052 0.00316 0.00357 0.00345 0.00343 0.00384 0.00372 0.00324 0.00364 0.00352 -0.00024 -0.00002 -0.00005 -0.00033 -0.00011 -0.00014 -0.00069 -0.00047 -0.00050 0.00041 0.00019 0.00032 0.00028 0.00006 0.00019 0.00042 0.00020 0.00033 0.00015 0.00013 -0.00001 0.00025 -0.00042 -0.00049 -0.00008 -0.00022 -0.00001 -0.00014 0.00016 -0.00004 -0.00007 -0.00002 -0.00002 0.00003 0.00005 0.00006 -0.00005 0.00005 0.00007 -0.00004 0.00008 0.00007 0.00004 -0.00009 0.00028 0.00028 -0.00012 -0.00041 0.00036 -0.00040 0.00044 0.00005 -0.00023 -0.00023 0.00013 0.00029 0.00023 -0.00020 0.00020 -0.00030 0.00039 -0.00026 0.00059 -0.00065 -0.00033 0.00015 -0.00013 0.00028 0.00004 -0.00002 -0.00007 0.00012 0.00015 -0.00004 0.00003 -0.00020 0.00048 0.00017 0.00046 -0.00031 -0.00052 -0.00032 0.00052 0.00057 -0.00072 -0.00011 -0.00029 0.00002 -0.00005 -0.00002 0.00007 -0.00028 0.00011 0.00017 -0.00048 -0.00123 -0.00122 0.00018 0.00011 0.00040 0.00035 0.00111 0.00105 0.00004 -0.00019 -0.00017 -0.00025 -0.00024 -0.00014 -0.00077 -0.00076 -0.00066 -0.00046 -0.00045 -0.00035 0.00013 0.00018 0.00020 -0.00029 -0.00024 -0.00022 -0.00011 -0.00006 -0.00004 0.00029 0.00066 0.00141 0.00002 0.00039 0.00114 0.00014 0.00051 0.00126 0.00486 0.00542 0.00535 0.00513 0.00570 0.00562 0.00478 0.00534 0.00527 -0.00035 -0.00020 -0.00001 -0.00075 -0.00059 -0.00040 -0.00134 -0.00119 -0.00100 0.00068 0.00029 0.00054 0.00076 0.00037 0.00061 0.00051 0.00012 0.00036 2.79229 2.80847 2.79434 2.78723 2.90897 2.91825 2.91609 2.88944 2.10468 2.90977 2.08995 2.09352 2.10096 2.08300 2.91183 2.09101 2.09092 2.08544 2.08489 2.08538 2.08680 2.08912 2.08551 2.08423 2.08420 2.08903 2.00665 1.98644 1.94032 1.84769 1.93759 1.84545 1.93445 1.95482 1.90514 1.84454 1.90516 1.98837 1.90522 1.91342 1.91529 1.90098 1.92216 1.91238 1.92090 1.89184 1.93166 1.93055 1.82570 1.92761 1.95422 1.89155 1.98727 1.87329 1.87522 1.92359 1.92416 1.87613 1.91078 1.96880 1.91120 1.88516 1.90117 1.88548 1.92349 1.93006 1.92762 1.89720 1.88816 1.89638 1.92791 1.92790 1.92779 1.88924 1.89485 1.89517 0.92211 2.91803 -1.23996 -0.95793 -3.10328 1.12326 -0.91256 -2.90987 1.25130 0.96203 -1.18017 3.06981 -1.01862 3.13064 1.11742 1.04166 -1.09226 -3.10549 -3.13271 1.01655 -0.99667 -1.00848 1.09113 -3.09174 3.10929 -1.07428 1.02603 1.05285 -3.13073 -1.03041 0.96045 -1.13300 3.07769 3.01738 0.92392 -1.14857 -1.12070 3.06903 0.99653 1.06031 -3.12477 -1.02499 -1.03115 1.06695 -3.11645 3.11141 -1.07367 1.02611 -0.97715 1.16677 -3.00672 1.10934 -3.02993 -0.92024 -3.09514 -0.95122 1.15848 -1.03936 1.05029 -3.13593 1.06662 -3.12692 -1.02995 3.13494 -1.05860 1.03837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000026 0.008373 0.001723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.705311e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 4 3 6 7 8 5 9 11 6 12 13 14 15 10 16 17 18 19 20 21 22 23 24 25 26 1.4775 1.4861 1.4787 1.4748 1.5396 1.5445 1.5432 1.5291 1.1138 1.5399 1.1059 1.1079 1.1118 1.1023 1.5409 1.1065 1.1064 1.1035 1.1033 1.1035 1.1043 1.1055 1.1036 1.1029 1.1029 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 1 1 1 2 2 7 1 1 1 5 5 9 4 4 4 6 6 12 2 2 2 5 5 14 3 3 3 10 10 16 3 3 3 18 18 19 4 4 4 21 21 22 7 7 7 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 4 6 2 7 8 7 8 8 5 9 11 9 11 11 6 12 13 12 13 13 5 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.9566 113.7984 111.1789 105.888 110.9953 105.7595 110.8107 112.0002 109.1697 105.6977 109.1504 113.9085 109.1478 109.6421 109.7264 108.9348 110.1095 109.586 110.0258 108.4319 110.6951 110.6041 104.6123 110.4278 111.9666 108.3792 113.8663 107.3248 107.4332 110.216 110.2443 107.5057 109.4521 112.7942 109.4774 108.0295 108.9591 108.0486 110.1783 110.5521 110.4857 108.7077 108.2003 108.6537 110.4639 110.4616 110.4501 108.2616 108.5608 108.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 4 4 4 3 3 3 6 6 6 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 3 3 3 16 16 16 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 3 3 3 4 4 4 3 3 3 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 2 7 8 5 9 11 1 7 8 5 14 15 10 16 17 10 16 17 10 16 17 18 19 20 18 19 20 18 19 20 6 12 13 6 12 13 6 12 13 21 22 23 21 22 23 21 22 23 2 14 15 2 14 15 2 14 15 24 25 26 24 25 26 24 25 52.8602 167.2614 -70.9748 -54.8957 -177.8109 64.3352 -52.3057 -166.7871 71.6342 55.1181 -67.608 175.8966 -58.3481 179.3863 64.0316 59.7269 -62.5386 -177.8933 -179.4646 58.2699 -57.0848 -57.7894 62.5068 -177.1553 178.1657 -61.5381 58.7997 60.3299 -179.3739 -59.036 55.0128 -64.9543 176.2577 172.8816 52.9145 -65.8736 -64.2197 175.8132 57.0252 60.4727 -179.3469 -59.0341 -59.375 60.8055 -178.8817 177.9967 -61.8229 58.4899 -55.9663 66.8623 -172.272 63.603 -173.5684 -52.7027 -177.2614 -54.4329 66.4328 -59.59 60.1604 -179.7062 61.0695 -179.1801 -59.0467 179.5895 -60.6601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352494 0.000000 1.432730 1.437539 0.000000 1.452444 2.833937 2.457969 0.000000 2.433586 2.435788 2.890392 1.535809 0.000000 2.812888 1.439666 2.443087 2.499783 1.528263 0.000000 2.370663 2.369154 1.538467 3.725315 4.154779 3.707359 0.000000 2.439691 2.441559 1.528500 3.070862 3.685272 3.060607 2.565711 0.000000 2.336379 4.171298 3.690849 1.521785 2.554100 3.868105 4.648805 4.388955 0.000000 2.841918 2.846467 2.539444 4.089534 4.270575 4.075765 1.524432 3.914489 4.708147 0.000000 2.079734 3.258060 2.756276 1.112370 2.198943 2.809424 4.166877 2.766625 2.191365 4.848958 0.000000 2.734264 2.736936 3.292029 2.171669 1.109676 2.163998 4.238671 4.407365 2.715379 3.950195 3.106754 0.000000 3.399348 3.398022 3.900714 2.190156 1.102574 2.186139 5.234531 4.465502 2.899131 5.365312 2.541918 1.771463 0.000000 3.283251 2.079407 2.781721 2.846958 2.202012 1.103387 4.182053 2.804390 4.307528 4.858119 2.709075 3.101671 2.535589 0.000000 3.759513 1.989026 3.304391 3.475640 2.203443 1.105400 4.326276 4.001546 4.706212 4.459235 3.869431 2.461773 2.631034 1.807612 0.000000 3.332979 2.624591 2.164515 4.577625 4.819397 4.041722 1.107831 2.791153 5.649359 2.171116 4.900541 4.956358 5.866878 4.395873 4.509206 0.000000 2.634522 3.332985 2.163932 4.063702 4.825440 4.561565 1.107855 2.787142 4.788486 2.170890 4.391135 4.963387 5.874397 4.924467 5.301459 1.782900 0.000000 2.700782 3.391681 2.174346 3.455680 4.410738 4.041569 2.836444 1.095980 4.520691 4.242991 3.063610 5.099218 5.175774 3.803418 5.031107 3.166146 2.608621 0.000000 2.750026 2.743454 2.191811 2.826380 3.362730 2.811529 3.523577 1.093944 4.207972 4.726526 2.210312 4.286271 3.914659 2.243978 3.805559 3.794928 3.797803 1.762679 0.000000 3.389027 2.709024 2.174995 4.058643 4.420867 3.462043 2.825972 1.095893 5.433570 4.239037 3.768503 5.107748 5.186413 3.108111 4.206739 2.601336 3.143213 1.776056 1.762361 0.000000 2.558543 4.280711 3.906936 2.173685 2.831926 4.144932 4.584838 4.909337 1.098801 4.291481 3.104188 2.543401 3.312964 4.812445 4.828208 5.626511 4.775552 5.080922 4.908502 5.896494 0.000000 3.321854 4.879291 4.581999 2.179627 2.831730 4.278515 5.660432 5.158200 1.093557 5.703778 2.595887 3.035727 2.746911 4.628054 5.028220 6.619984 5.850252 5.342443 4.781525 6.188045 1.777346 0.000000 2.589510 4.767298 3.974838 2.168943 3.504426 4.656149 4.790354 4.478457 1.098111 4.991232 2.505063 3.738263 3.886890 4.976259 5.587476 5.825420 4.673590 4.339116 4.375979 5.565909 1.756837 1.778292 0.000000 3.226749 2.508748 2.792154 4.216922 3.991609 3.643516 2.171371 4.221845 4.952129 1.098856 5.030670 3.554242 5.042439 4.537726 3.772661 2.526711 3.088412 4.786527 4.904109 4.445932 4.503675 5.835092 5.447503 0.000000 2.498934 3.229428 2.786118 3.649288 3.988824 4.199112 2.170778 4.214969 3.944042 1.098994 4.532763 3.553585 5.041086 5.038874 4.674793 3.088208 2.529561 4.438086 4.900573 4.777036 3.384831 4.944991 4.199945 1.764669 0.000000 3.835731 3.840835 3.497898 5.138028 5.357370 5.125803 2.178740 4.735429 5.652185 1.093177 5.877388 4.981752 6.448482 5.886885 5.438980 2.522709 2.518608 4.942155 5.642035 4.936437 5.159838 6.670070 5.837451 1.778495 1.778814 0.000000 1.7272070 1.1060173 0.9852054 -9.89627 -9.88085 -9.88014 -9.88001 -9.85741 -0.97981 -0.90980 -0.74489 -0.68169 -0.65633 -0.65336 -0.58742 -0.56658 -0.53020 -0.48690 -0.45724 -0.42840 -0.40767 -0.40419 -0.40021 -0.37478 -0.36616 -0.35365 -0.34678 -0.33764 -0.32977 -0.31650 -0.30506 -0.30287 -0.29308 -0.28009 -0.26858 -0.24610 -0.20499 -0.20247 0.07517 0.07776 0.08591 0.09347 0.10486 0.12202 0.12596 0.13185 0.13797 0.14820 0.14982 0.16095 0.17451 0.17839 0.18056 0.18512 0.19113 0.19907 0.20468 0.20799 0.21583 0.21897 0.22722 0.23216 0.23529 0.24492 0.26374 0.27472 0.28644 0.29803 0.31999 0.32380 0.33508 0.34876 0.35824 0.36399 0.37039 0.39923 0.40205 0.42172 0.42534 0.44413 0.44534 0.45370 0.47339 0.49789 0.54024 0.57083 0.59891 0.64031 0.72840 0.81488 0.84097 0.86847 0.89113 0.91838 0.93066 0.94673 0.95641 0.96300 1.00283 1.01701 1.02473 1.06519 1.08987 1.09837 1.11035 1.11814 1.12654 1.13342 1.15451 1.16773 1.17609 1.20297 1.24232 1.26023 1.28494 1.30372 1.39885 1.46508 1.78305 1.86141 22.43475 22.52484 22.55664 22.61122 22.64247 22.64848 22.66953 22.69225 41.58213 41.61469 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 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 -18.75077 -18.75015 -9.98943 -9.94987 -9.94077 -9.89627 -9.88085 -9.88014 -9.88001 -9.85741 -0.97981 -0.90980 -0.74489 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85938 0.93556 0.92880 0.95799 1.13970 1.35030 0.13917 0.35775 0.47686 1.13229 0.85941 0.93683 0.90960 1.09153 1.16012 1.19966 0.30177 0.29868 0.36249 1.17458 0.81392 0.77110 0.37955 0.84444 0.76824 0.84323 -0.01588 0.01316 0.01525 1.17443 0.81407 0.74664 0.51854 0.72845 0.89489 0.92804 -0.00769 0.06591 0.11392 1.17425 0.81423 0.72759 0.59503 0.89932 0.88797 0.89741 0.16102 0.10654 0.13496 1.17437 0.81415 0.74506 0.60719 0.75211 0.88380 0.96729 0.06486 0.11664 0.23083 1.17427 0.81414 0.72775 0.62463 0.87378 0.90572 0.89309 0.13898 0.14808 0.10497 1.17418 0.81428 0.72685 0.67620 0.92919 0.92740 0.88649 0.22802 0.22779 0.15361 1.17421 0.81426 0.72785 0.68964 0.91048 0.88530 0.93331 0.19457 0.16118 0.24488 1.17420 0.81435 0.72507 0.67638 0.92866 0.92362 0.87232 0.22648 0.22711 0.15114 0.51829 0.28687 0.50828 0.27322 0.51191 0.28302 0.51901 0.29154 0.51588 0.25717 0.51138 0.28750 0.51146 0.28909 0.51088 0.25234 0.51676 0.27170 0.51107 0.25084 0.51010 0.25866 0.51371 0.28195 0.51147 0.25425 0.51047 0.25235 0.51049 0.25435 0.51657 0.27337 -1.8235 1.0138 -0.8654 2.2588 -59.3536 -63.3282 -61.7304 -2.1575 -2.1757 -0.6883 2.1171 -1.8574 -0.2597 -2.1575 -2.1757 -0.6883 -1.4167 7.2966 2.7792 -3.9395 -0.5275 -1.4342 -1.1071 2.4999 1.7382 -1.4348 -1015.3178 -551.0139 -422.9612 1.7372 -2.3839 1.7024 21.2066 -3.2096 25.3188 -264.1411 -246.5544 -156.2846 3.2451 -3.8172 1.1411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438925 0.000000 1.477534 1.478705 0.000000 1.486110 2.904561 2.498913 0.000000 2.469009 2.480189 2.918586 1.543172 0.000000 2.871452 1.474807 2.474191 2.521243 1.539860 0.000000 2.408092 2.406975 1.539583 3.779012 4.202871 3.757562 0.000000 2.490780 2.488973 1.544528 3.113318 3.721380 3.091192 2.556849 0.000000 2.403436 4.284647 3.777502 1.529146 2.575337 3.908096 4.778196 4.446482 0.000000 2.914726 2.926847 2.581536 4.206563 4.393024 4.196743 1.540881 3.948247 4.920274 0.000000 2.129535 3.306653 2.793865 1.113754 2.179295 2.788870 4.213701 2.808831 2.173409 4.954407 0.000000 2.744722 2.761206 3.303320 2.170678 1.105868 2.176189 4.280627 4.429441 2.764791 4.071107 3.088241 0.000000 3.432947 3.436768 3.925283 2.187314 1.107867 2.183329 5.280928 4.489432 2.884187 5.496745 2.497821 1.795842 0.000000 3.322080 2.136644 2.811756 2.828910 2.191438 1.111816 4.228283 2.829631 4.281668 4.972205 2.638522 3.100345 2.496196 0.000000 3.844278 2.051908 3.371587 3.494856 2.203646 1.102287 4.440382 4.044896 4.750319 4.659654 3.827753 2.497124 2.591101 1.795552 0.000000 3.362502 2.628819 2.146916 4.610342 4.846655 4.067422 1.106499 2.750746 5.755695 2.185636 4.917148 4.984610 5.888431 4.424397 4.605835 0.000000 2.645416 3.362617 2.148304 4.095242 4.853954 4.588880 1.106439 2.742817 4.902126 2.185952 4.419629 4.992867 5.897870 4.934334 5.389424 1.784677 0.000000 2.723216 3.436457 2.176831 3.491029 4.442674 4.073035 2.800694 1.103538 4.568233 4.236914 3.123258 5.111865 5.200333 3.828528 5.076771 3.111370 2.527734 0.000000 2.810479 2.800312 2.218841 2.869318 3.404445 2.840263 3.531562 1.103306 4.241233 4.789787 2.243083 4.316636 3.938835 2.252551 3.823394 3.767101 3.767091 1.785708 0.000000 3.437234 2.728747 2.177133 4.103906 4.456930 3.490921 2.790715 1.103506 5.496790 4.235836 3.814273 5.125727 5.214053 3.158062 4.250440 2.525119 3.081507 1.796331 1.785898 0.000000 2.646785 4.419904 4.034014 2.173148 2.829016 4.195206 4.781618 5.009248 1.104251 4.572579 3.092940 2.565475 3.264184 4.806880 4.894224 5.806654 4.969143 5.170758 4.974836 6.002557 0.000000 3.385202 4.967427 4.645184 2.178865 2.846456 4.284949 5.777418 5.173402 1.105538 5.931046 2.529429 3.114163 2.713829 4.545484 5.027643 6.704375 5.950633 5.355501 4.761563 6.207362 1.795744 0.000000 2.638963 4.874659 4.052207 2.176532 3.525720 4.692538 4.907707 4.526230 1.103559 5.178943 2.505676 3.779184 3.879460 4.947064 5.631140 5.921104 4.779884 4.377182 4.398434 5.621086 1.788421 1.794576 0.000000 3.310834 2.592236 2.841930 4.347131 4.135649 3.790520 2.186086 4.274081 5.167765 1.102889 5.144916 3.696258 5.199960 4.685868 4.010163 2.537421 3.102182 4.802349 4.990784 4.460074 4.771430 6.071418 5.634613 0.000000 2.583388 3.339164 2.846301 3.801681 4.150767 4.351446 2.186059 4.271272 4.200780 1.102893 4.676289 3.714367 5.217250 5.175628 4.896516 3.101935 2.535144 4.447404 4.994089 4.798892 3.711589 5.232119 4.423064 1.787469 0.000000 3.912793 3.917242 3.531971 5.265808 5.497111 5.252357 2.187883 4.742113 5.893897 1.105515 5.985810 5.135740 6.599580 5.999404 5.657377 2.525571 2.528694 4.903132 5.680987 4.895742 5.490256 6.933324 6.052822 1.792968 1.793139 0.000000 1.7093452 1.0558911 0.9412633 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4188 LenP2D= 14753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.004189919464 -464.088200032418 -0.084010112954 -464.268044150627 -0.179844118210 -464.272748649478 -0.004704498851 -464.276096614277 -0.003347964799 -464.276121154611 -0.000024540335 -464.276127302403 -0.000006147792 -464.275794462115 0.000332840288 -464.275795088620 -0.000000626505 -464.275795052512 0.000000036109 -464.275795177601 -0.000000125089 -464.275795181929 -0.000000004328 -464.275795182336 -0.000000000407 -464.275795182336 0.000000000000 -464.275795182347 -0.000000000011 -464.275795182 15 4.623948271166e+02 -2.314522374712e+03 7.722880208105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17437583e-01 3.98866658e-01 -3.40485911e-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 26 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002987334 -0.024818216 -0.000469038 0.021540560 0.006872113 0.014520363 0.012653728 -0.000173675 -0.007310551 -0.006844840 -0.002341502 0.001423524 -0.005859975 0.000858749 0.005232903 -0.001921435 0.009277674 0.007433558 0.004741542 0.000430656 -0.006659809 0.003074804 0.001775206 -0.006446048 -0.003539739 -0.003623919 -0.003435037 -0.004544028 -0.001046209 0.006897479 -0.006110905 0.001780564 0.001469677 0.001521288 -0.000799116 -0.002783900 -0.002397267 0.002299595 -0.002505282 -0.006270178 0.004333098 -0.002335995 -0.006606733 0.002510611 -0.003020846 -0.001909177 0.000704636 -0.000771293 -0.001434917 0.001353744 -0.000477066 0.000933930 -0.004765218 -0.002313429 -0.005930787 0.003371884 -0.001228326 0.004535734 0.002740409 0.001121938 0.002351023 0.001697747 0.004326632 -0.007481023 0.002532289 0.000029139 0.000250681 -0.001258253 -0.004431852 0.000884976 0.002729253 0.001611036 -0.001503325 -0.002817905 -0.000864709 0.006878730 -0.003624217 0.000986932 0.024818216 0.005721123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.282568637289 -464.282589416484 -0.000020779195 -464.282587951136 0.000001465348 -464.282590037909 -0.000002086773 -464.282388915649 0.000201122260 -464.282389540300 -0.000000624651 -464.282389520413 0.000000019886 -464.282389555583 -0.000000035170 -464.282389556741 -0.000000001158 -464.282389556939 -0.000000000198 -464.282389556938 0.000000000000 -464.282389556945 -0.000000000007 -464.282389557 12 4.619216860884e+02 -2.295689082358e+03 7.632142977342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.755772 -18.753689 -9.992128 -9.950309 -9.942499 -9.897879 -9.885201 -9.884497 -9.884168 -9.862806 -0.955338 -0.893946 -0.737837 -0.682275 -0.654044 -0.649277 -0.580415 -0.562759 -0.525800 -0.485275 -0.449909 -0.421986 -0.405175 -0.397695 -0.394250 -0.373015 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15.962788 15.960318 15.958963 15.956488 15.955360 15.955947 15.956550 15.957379 2.296103 2.664090 1.461467 1.573848 1.523336 1.388958 1.533325 1.489895 1.454918 1.342738 1.524783 1.166151 1.323063 1.157713 1.234557 1.050539 1.111484 1.021874 1.245978 1.249576 1.228222 1.378012 1.421305 1.228776 1.363818 1.108620 1.825376 2.123110 2.187514 2.384105 2.067202 2.002433 1.157248 1.078174 1.099916 1.459598 1.079992 1.221745 1.284821 1.535546 1.131000 1.740173 1.527228 1.224154 0.999645 1.031230 1.096699 1.282144 1.148811 1.288885 1.256297 1.153640 1.384878 1.424365 1.366450 1.373671 1.308619 1.272840 1.446741 1.629282 1.683937 1.907236 1.835862 1.756860 2.121425 2.225570 1.355991 1.862137 1.841560 2.162995 1.703493 2.217409 2.679262 1.967615 1.744896 2.143766 2.089929 1.930521 1.852770 1.940794 2.509374 2.820857 2.680829 2.736518 3.068882 2.939791 2.913529 2.961125 2.878609 3.025704 2.890859 2.932972 2.810527 2.683771 2.705374 2.737998 2.619061 2.671211 2.636403 2.677417 2.679038 2.665813 2.840907 2.748503 2.944462 2.886992 2.852978 2.728549 2.942957 2.869016 5.343187 5.392010 57.410750 57.417517 57.403856 57.400368 57.388379 57.387831 57.376918 57.383176 105.842225 105.845862 4.619216860884D+02 PT559.800S 2018-02-15T14:10:03.000+01:00 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 26 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.277817 -0.252388 0.392428 0.022780 -0.398322 -0.356295 -0.405408 -0.743991 -0.735694 -0.719335 0.194836 0.218502 0.205071 0.189449 0.226945 0.201122 0.199444 0.236788 0.211539 0.238091 0.231232 0.204339 0.234285 0.237177 0.235160 0.210062 0.00000 -9.89788 -9.88520 -9.88450 -9.88417 -9.86281 -0.95534 -0.89395 -0.73784 -0.68228 -0.65404 -0.64928 -0.58042 -0.56276 -0.52580 -0.48528 -0.44991 -0.42199 -0.40517 -0.39769 -0.39425 -0.37302 -0.36602 -0.35406 -0.34596 -0.33466 -0.32935 -0.31688 -0.30431 -0.30096 -0.29121 -0.28382 -0.26972 -0.24990 -0.20589 -0.20295 0.06329 0.07031 0.07854 0.09010 0.10544 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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 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 -18.75577 -18.75369 -9.99213 -9.95031 -9.94250 -9.89788 -9.88520 -9.88450 -9.88417 -9.86281 -0.95534 -0.89395 -0.73784 -0.68228 -0.65404 -0.64928 -0.58042 -0.56276 -0.52580 -0.48528 -0.44991 -0.42199 -0.40517 -0.39769 -0.39425 -0.37302 -0.36602 -0.35406 -0.34596 -0.33466 -0.32935 -0.31688 -0.30431 -0.30096 -0.29121 -0.28382 -0.26972 -0.24990 -0.20589 -0.20295 0.06329 0.07031 0.07854 0.09010 0.10544 0.11749 0.12509 0.12769 0.13438 0.14060 0.14492 0.15198 0.16708 0.17194 0.17934 0.18299 0.18755 0.19438 0.20199 0.20416 0.20800 0.21406 0.22339 0.22495 0.22948 0.23467 0.26426 0.27217 0.28547 0.29268 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0.01617 -0.06127 0.00776 0.01431 -0.02387 0.09351 0.00809 0.05286 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85930 0.94233 0.94222 0.94473 1.11402 1.34625 0.16715 0.36294 0.48183 1.13240 0.85932 0.94401 0.92597 1.07047 1.14383 1.19313 0.30805 0.31369 0.37529 1.17468 0.81388 0.76887 0.42064 0.83211 0.75167 0.83034 -0.01052 0.02064 0.02002 1.17447 0.81407 0.74484 0.52805 0.72312 0.88604 0.92325 0.00033 0.06224 0.11300 1.17427 0.81424 0.72774 0.59663 0.89257 0.88286 0.89849 0.15215 0.10392 0.14676 1.17441 0.81415 0.74297 0.62131 0.73646 0.88417 0.96213 0.06159 0.12756 0.21656 1.17428 0.81415 0.72730 0.63055 0.86933 0.90621 0.89181 0.13581 0.14199 0.10929 1.17422 0.81431 0.72620 0.68396 0.92540 0.92288 0.87512 0.22860 0.21980 0.14709 1.17423 0.81428 0.72637 0.69686 0.89852 0.88651 0.93171 0.18370 0.16120 0.24374 1.17423 0.81437 0.72437 0.68514 0.92258 0.91844 0.86727 0.21913 0.22532 0.15365 0.51760 0.29860 0.50963 0.26868 0.51009 0.29246 0.51511 0.30232 0.51655 0.25530 0.51171 0.28702 0.51180 0.28798 0.50788 0.26021 0.51265 0.27731 0.50803 0.25913 0.50833 0.26553 0.50875 0.29044 0.50893 0.25856 0.50902 0.25600 0.50908 0.25713 0.51171 0.28455 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.293175 -0.266164 0.377678 0.030577 -0.389638 -0.341316 -0.400719 -0.717577 -0.717120 -0.704485 0.183800 0.221692 0.197457 0.182569 0.228156 0.201273 0.200222 0.231908 0.210039 0.232844 0.226142 0.200816 0.232508 0.234982 0.233787 0.203746 0.00000 -7.30125389e-01 4.07131901e-01 -3.87421945e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8558 1.0348 -0.9847 2.3419 -58.6683 -63.5115 -61.9762 -2.5125 -2.1856 -0.6680 2.7170 -2.1261 -0.5909 -2.5125 -2.1856 -0.6680 -2.2587 8.8837 0.8939 -4.7290 -0.0357 -2.6679 -1.4213 2.3114 1.1027 -1.7109 -1074.2798 -556.4498 -424.8941 2.8311 -4.5365 1.0727 19.9621 -7.8775 22.6296 -275.4760 -257.0040 -157.0708 2.7184 -6.1393 1.9439 0 -464.2823896 3.723E-9 4.984E-5 2.0200333,-1.5807345,-0.4392988,-1.8679534,-1.6249282,-0.4966759 C01 [X(C8H16O2)] -0.7301254 0.4071319 -0.3874219 @ 0.000049855 0.000021712 -0.000007533 0.000042876 -0.000119684 -0.000052846 -0.000044998 0.000072749 -0.000002572 -0.000016302 -0.000070458 0.000005214 0.000078448 0.000070495 -0.000131344 -0.000007939 0.000033688 0.000031713 -0.000086398 0.000017961 0.000042852 0.000049798 -0.000111593 0.000189468 -0.000028113 0.000147893 0.000024492 0.000062590 -0.000007567 -0.000060652 -0.000037564 -0.000000372 0.000000475 -0.000022491 -0.000022545 0.000056489 -0.000015150 -0.000037622 0.000059445 -0.000005646 0.000022918 0.000012445 -0.000019465 -0.000010060 -0.000004541 0.000005629 -0.000000773 -0.000011286 0.000006157 0.000000773 -0.000015284 0.000012789 0.000025023 -0.000072246 -0.000013979 0.000020678 -0.000027441 0.000014002 0.000027701 -0.000067141 -0.000014451 -0.000036077 0.000033092 -0.000003318 -0.000036018 -0.000015968 0.000054516 -0.000028716 -0.000021231 -0.000026122 0.000022645 0.000029871 -0.000035602 -0.000007684 0.000009578 0.000000877 0.000004934 -0.000005046 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000252936 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27739.inp" -scrdir="/scratch/" chk=000252936-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 000252936 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000402 0.000100 0.028156 0.007504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.595124e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.2707040224 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.438925 0.000000 1.477534 1.478705 0.000000 1.486110 2.904561 2.498912 0.000000 2.469010 2.480188 2.918585 1.543172 0.000000 2.871453 1.474807 2.474191 2.521243 1.539859 0.000000 2.408091 2.406975 1.539583 3.779011 4.202870 3.757562 0.000000 2.490780 2.488973 1.544528 3.113317 3.721379 3.091192 2.556848 0.000000 2.403436 4.284648 3.777503 1.529147 2.575338 3.908096 4.778196 4.446482 0.000000 2.914726 2.926847 2.581536 4.206562 4.393024 4.196743 1.540880 3.948246 4.920274 0.000000 2.129535 3.306653 2.793864 1.113754 2.179295 2.788870 4.213701 2.808830 2.173409 4.954406 0.000000 2.744722 2.761207 3.303321 2.170678 1.105868 2.176189 4.280626 4.429440 2.764791 4.071107 3.088240 0.000000 3.432948 3.436768 3.925283 2.187314 1.107868 2.183329 5.280927 4.489431 2.884187 5.496744 2.497821 1.795842 0.000000 3.322081 2.136644 2.811756 2.828909 2.191437 1.111816 4.228283 2.829631 4.281669 4.972204 2.638522 3.100346 2.496196 0.000000 3.844278 2.051908 3.371587 3.494856 2.203646 1.102287 4.440382 4.044896 4.750319 4.659655 3.827753 2.497124 2.591101 1.795552 0.000000 3.362501 2.628819 2.146916 4.610341 4.846655 4.067422 1.106499 2.750746 5.755695 2.185636 4.917148 4.984610 5.888430 4.424397 4.605835 0.000000 2.645416 3.362617 2.148305 4.095242 4.853953 4.588881 1.106439 2.742817 4.902126 2.185952 4.419629 4.992867 5.897870 4.934334 5.389425 1.784676 0.000000 2.723216 3.436457 2.176830 3.491028 4.442674 4.073035 2.800693 1.103538 4.568233 4.236913 3.123258 5.111865 5.200333 3.828528 5.076771 3.111369 2.527733 0.000000 2.810479 2.800312 2.218841 2.869318 3.404445 2.840263 3.531561 1.103306 4.241233 4.789786 2.243083 4.316636 3.938835 2.252551 3.823394 3.767101 3.767090 1.785708 0.000000 3.437234 2.728747 2.177132 4.103905 4.456929 3.490921 2.790715 1.103507 5.496790 4.235836 3.814273 5.125727 5.214052 3.158062 4.250440 2.525119 3.081507 1.796331 1.785898 0.000000 2.646786 4.419905 4.034015 2.173148 2.829017 4.195206 4.781618 5.009248 1.104250 4.572578 3.092940 2.565475 3.264183 4.806880 4.894224 5.806654 4.969144 5.170759 4.974836 6.002557 0.000000 3.385203 4.967428 4.645184 2.178866 2.846456 4.284950 5.777418 5.173401 1.105538 5.931046 2.529429 3.114163 2.713829 4.545484 5.027643 6.704375 5.950634 5.355502 4.761563 6.207362 1.795744 0.000000 2.638963 4.874659 4.052207 2.176533 3.525720 4.692538 4.907707 4.526229 1.103559 5.178942 2.505675 3.779183 3.879459 4.947064 5.631140 5.921104 4.779884 4.377182 4.398434 5.621086 1.788422 1.794576 0.000000 3.310834 2.592236 2.841931 4.347131 4.135648 3.790520 2.186086 4.274081 5.167765 1.102889 5.144915 3.696258 5.199960 4.685868 4.010164 2.537421 3.102182 4.802349 4.990784 4.460074 4.771430 6.071418 5.634613 0.000000 2.583388 3.339164 2.846302 3.801682 4.150767 4.351447 2.186059 4.271273 4.200780 1.102892 4.676289 3.714367 5.217250 5.175628 4.896517 3.101935 2.535145 4.447404 4.994090 4.798892 3.711590 5.232119 4.423065 1.787469 0.000000 3.912793 3.917242 3.531972 5.265808 5.497110 5.252357 2.187883 4.742113 5.893897 1.105515 5.985810 5.135740 6.599580 5.999403 5.657377 2.525571 2.528695 4.903131 5.680987 4.895742 5.490256 6.933325 6.052822 1.792968 1.793139 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,9,8,7,5,6,4,3,2,1/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s4;s2s5;s3;s3;s4;s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7093450 1.0558912 0.9412633 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= 4278 NPrTT= 21168 LenC2= 4188 LenP2D= 14753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.64D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.020531263731 -464.098987146086 -0.078455882355 -464.271855021785 -0.172867875699 -464.278336699890 -0.006481678105 -464.282268991190 -0.003932291300 -464.282305204138 -0.000036212949 -464.282313406212 -0.000008202074 -464.282314403027 -0.000000996815 -464.282485487608 -0.000171084581 -464.282485790598 -0.000000302991 -464.282485757632 0.000000032966 -464.282485817991 -0.000000060360 -464.282485819360 -0.000000001368 -464.282485819477 -0.000000000117 -464.282485819483 -0.000000000007 -464.282485819486 -0.000000000003 -464.282485819 16 4.619213186066e+02 -2.295688647109e+03 7.632141386602e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.16D+01 2.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.22D+01 5.10D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.75D-02 2.19D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 3.19D-06 2.02D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 7.64D-11 8.37D-07. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.64D-15 5.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.231 0.477 88.374 -2.413 -0.385 85.016 149.549 2.113 139.068 -1.103 -4.186 133.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT833.100S 2018-02-15T14:13:38.000+01:00 -18.75576 -18.75370 -9.99213 -9.95033 -9.94252 -9.89790 -9.88519 -9.88450 -9.88417 -9.86280 -0.95534 -0.89394 -0.73785 -0.68228 -0.65405 -0.64927 -0.58042 -0.56276 -0.52580 -0.48528 -0.44991 -0.42201 -0.40518 -0.39770 -0.39426 -0.37302 -0.36602 -0.35406 -0.34596 -0.33466 -0.32935 -0.31687 -0.30431 -0.30096 -0.29122 -0.28382 -0.26972 -0.24990 -0.20588 -0.20295 0.06327 0.07030 0.07853 0.09009 0.10544 0.11748 0.12509 0.12768 0.13438 0.14060 0.14492 0.15199 0.16709 0.17193 0.17935 0.18300 0.18755 0.19438 0.20199 0.20415 0.20800 0.21406 0.22339 0.22495 0.22948 0.23466 0.26426 0.27217 0.28546 0.29270 0.31597 0.31732 0.32500 0.34249 0.34936 0.35538 0.36724 0.39373 0.39783 0.41275 0.42019 0.43471 0.43701 0.44642 0.46887 0.49174 0.53112 0.56384 0.59761 0.63659 0.72964 0.81600 0.83570 0.86351 0.88653 0.91497 0.92799 0.93366 0.95513 0.96456 1.00191 1.00581 1.02134 1.05539 1.07634 1.09417 1.10403 1.10868 1.11989 1.12701 1.15412 1.16189 1.17132 1.20019 1.23122 1.26403 1.26944 1.29533 1.39292 1.45105 1.75806 1.83595 22.43433 22.52211 22.55789 22.61086 22.63404 22.64074 22.66149 22.68380 41.56371 41.59801 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.293255 -0.266146 0.378016 0.030407 -0.389599 -0.341587 -0.400986 -0.717743 -0.717078 -0.704304 0.183852 0.221728 0.197535 0.182643 0.228193 0.201312 0.200267 0.231924 0.210074 0.232863 0.226143 0.200837 0.232493 0.234950 0.233738 0.203724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.293255 -0.266146 0.378016 0.214259 0.029663 0.069249 0.000593 -0.042882 -0.057605 -0.031893 0.00000 7.42459904e-01 4.38379678e-01 3.24574551e-01 1.01230970e+02 4.76865313e-01 8.83736992e+01 -2.41332938e+00 -3.85432251e-01 8.50157295e+01 -6.4630 -4.4006 0.0003 0.0003 0.0006 26.0621 81.4065 115.3262 127.8649 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 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 81.1926 115.3075 127.8148 183.7608 199.0031 205.9846 233.1102 257.2265 285.9905 324.1742 353.5306 394.1642 424.7041 458.8942 483.6562 542.2500 587.8510 694.8513 732.1026 814.8441 826.9250 850.4088 882.4685 911.1829 960.5867 973.5501 999.4472 1024.8289 1033.9311 1050.9359 1080.9743 1130.8822 1134.7815 1147.1110 1163.4570 1210.1875 1225.4642 1249.5755 1279.7539 1303.9094 1325.1593 1345.7780 1353.2558 1365.9367 1376.3564 1382.9538 1389.8937 1434.0266 1446.4830 1458.8804 1459.9973 1465.7451 1471.3422 1479.4414 1483.7820 1493.8553 2934.6480 2949.6419 2988.3316 2991.5733 2992.2595 2996.2467 3001.0833 3053.9424 3059.5972 3076.5586 3086.6745 3088.1624 3093.2713 3097.7432 3101.1437 3108.1410 2.0697 2.8300 2.1702 1.1504 1.2363 1.1864 2.1052 2.0970 2.1933 2.8259 2.9330 2.7105 3.9974 2.4710 3.2919 3.6052 2.4255 3.7894 2.1386 2.1413 1.6324 2.0736 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