Gaussian 09 GINC-KIMIK2069 CBGUSER 000278357 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27739.inp" -scrdir="/scratch/" chk=000278357.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 000278357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 5 11 11 12 5 6 8 13 7 14 9 15 16 10 17 18 11 12 19 10 20 21 22 23 1.4748 1.3837 1.1956 1.1547 1.5526 1.5292 1.5527 1.1208 1.5287 1.1082 1.5315 1.109 1.1105 1.5295 1.1085 1.1102 1.5392 1.4498 1.1273 1.5325 1.107 1.1075 1.1076 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 9 9 15 5 5 5 10 10 17 4 4 4 11 11 12 6 6 6 10 10 20 7 7 7 9 9 22 1 1 2 1 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 11 11 11 11 6 8 13 8 13 13 4 7 14 7 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 12 19 12 19 19 10 20 21 20 21 21 9 22 23 22 23 23 2 8 8 111.505 114.7024 103.2004 108.0377 114.2898 107.879 108.4268 104.6159 105.8358 103.5255 116.4104 112.3951 112.6009 113.6416 109.6034 108.7366 110.0212 109.1846 105.3091 112.2259 109.528 109.3973 110.5275 110.1254 104.7674 103.8742 112.7688 110.1892 112.5824 107.9174 109.3129 110.7401 110.437 109.6994 110.0869 110.0723 105.6865 110.732 110.2585 109.68 110.1718 110.1331 105.7495 120.2015 109.1624 130.6307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 3 3 12 12 8 8 15 15 -1 -2 178.8445 estimate D2E/DX2|estimate D2E/DX2 179.6959 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 D70 D71 D72 D73 D74 11 11 11 5 5 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 1 1 1 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 12 12 19 19 6 6 6 20 20 20 21 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 4 7 14 2 8 1 7 14 1 7 14 1 7 14 9 15 16 9 15 16 9 15 16 11 12 19 11 12 19 11 12 19 10 17 18 10 17 18 10 17 18 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 7 22 23 7 22 23 7 22 23 -20.5005 102.9884 -138.3852 -174.6606 4.5827 152.2326 35.849 -96.1212 27.275 -89.1086 138.9212 -87.423 156.1933 24.2232 -41.0486 -164.5967 80.7731 77.8573 -45.6909 -160.3211 -161.4806 74.9713 -39.6589 -24.413 -146.5977 90.9569 -149.6382 88.1771 -34.2682 90.0045 -32.1802 -154.6256 -158.5903 78.2588 -36.0471 -42.8862 -166.037 79.6571 88.9891 -34.1618 -148.4677 54.0415 -68.168 175.7353 177.3616 55.1522 -60.9446 -67.531 170.2596 54.1629 55.2622 -66.9276 177.014 177.8493 55.6594 -60.3989 -66.8678 170.9424 54.884 13.2107 -167.6511 135.5188 -45.3429 -103.7562 75.3821 -61.1745 61.066 177.3402 61.2393 -176.5202 -60.246 177.3511 -60.4084 55.8658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4284 LenP2D= 15433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.84D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00515 0.00617 0.00687 0.01335 0.01774 0.02172 0.03069 0.03369 0.03698 0.04053 0.04169 0.04411 0.04615 0.04800 0.05054 0.05378 0.05411 0.05635 0.05752 0.05839 0.06900 0.07278 0.07509 0.07617 0.07995 0.08054 0.08115 0.08512 0.08687 0.09508 0.11803 0.12010 0.13997 0.15013 0.17906 0.19152 0.22038 0.25036 0.25591 0.26697 0.27927 0.27967 0.28018 0.28746 0.29440 0.30365 0.30983 0.31448 0.32542 0.32572 0.32667 0.32750 0.32812 0.32844 0.32857 0.32895 0.32986 0.33970 0.37450 0.45940 0.97728 1.24568 RFO step: Lambda=-1.89244581D-07. 1 2 3 0.00122707 0.00000319 0.00000000 0.00000438 0.00000299 0.00000299 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.85075 2.65824 2.33391 2.25350 2.93646 2.92038 2.94886 2.09128 2.90905 2.08300 2.92347 2.09120 2.09457 2.92622 2.08718 2.09403 2.95583 2.76769 2.09605 2.92171 2.09646 2.08962 2.09642 2.08930 1.91724 1.99086 1.76814 1.88891 2.03476 1.90548 1.86537 1.81339 1.90517 1.84005 1.99886 1.95359 1.94078 1.98036 1.90877 1.88418 1.93711 1.89372 1.85463 1.94056 1.90684 1.91025 1.94191 1.90365 1.85867 1.80009 1.99708 1.92752 1.97826 1.86612 1.88999 1.93544 1.93058 1.90518 1.90762 1.92797 1.85554 1.92876 1.92134 1.90900 1.91204 1.92988 1.86174 2.15062 1.88722 2.24532 3.11630 3.14538 -0.44556 1.69411 -2.50277 -3.06969 0.06492 2.82757 0.75096 -1.47868 0.62682 -1.44979 2.60375 -1.33113 2.87544 0.64580 -0.77122 -2.94421 1.32820 1.28165 -0.89135 -2.90212 -2.88653 1.22365 -0.78712 -0.58204 -2.73870 1.40676 -2.75339 1.37312 -0.76460 1.39372 -0.76294 -2.90067 -2.89235 1.24082 -0.78811 -0.86813 -3.01814 1.23611 1.36801 -0.78200 -2.81094 0.91854 -1.20090 3.04651 3.07614 0.95670 -1.07908 -1.17546 2.98829 0.95251 1.01055 -1.10385 3.13911 3.14033 1.02593 -1.01429 -1.09757 3.07121 1.03099 0.33799 -2.81109 2.50705 -0.64204 -1.69490 1.43920 -1.03779 1.08213 3.12917 1.09509 -3.06818 -1.02114 3.13081 -1.03246 1.01458 -0.00004 0.00007 -0.00007 0.00008 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00016 0.00010 -0.00003 -0.00009 0.00025 0.00001 -0.00001 0.00012 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00009 0.00019 -0.00002 -0.00005 -0.00002 -0.00006 -0.00007 0.00003 0.00024 -0.00004 0.00011 -0.00016 -0.00009 0.00017 -0.00001 -0.00022 -0.00002 0.00030 -0.00015 -0.00009 0.00020 -0.00001 -0.00017 0.00021 0.00013 -0.00024 0.00009 0.00026 0.00000 -0.00020 -0.00014 -0.00003 0.00009 0.00002 0.00015 0.00008 -0.00034 0.00011 -0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00008 0.00001 -0.00013 0.00006 -0.00054 -0.00026 0.00009 -0.00022 0.00017 0.00031 -0.00006 -0.00016 0.00009 0.00003 -0.00011 0.00015 0.00008 -0.00008 0.00017 0.00011 -0.00031 -0.00034 -0.00047 -0.00026 -0.00029 -0.00042 -0.00020 -0.00023 -0.00036 -0.00005 0.00027 0.00012 -0.00003 0.00029 0.00014 -0.00019 0.00014 -0.00002 0.00047 0.00047 0.00047 0.00009 0.00009 0.00009 0.00001 0.00000 0.00000 0.00013 0.00012 0.00009 0.00000 -0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00022 -0.00021 -0.00031 -0.00014 -0.00012 -0.00022 -0.00012 -0.00011 -0.00020 0.00003 -0.00038 0.00002 -0.00038 -0.00011 -0.00052 0.00021 0.00021 0.00025 0.00024 0.00024 0.00028 0.00015 0.00015 0.00019 -0.00027 0.00034 -0.00012 0.00019 0.00013 -0.00027 -0.00005 -0.00007 -0.00015 0.00000 -0.00002 0.00007 0.00000 -0.00006 0.00005 0.00009 0.00003 -0.00014 0.00004 0.00002 0.00006 0.00006 0.00011 -0.00005 -0.00034 0.00012 -0.00026 0.00021 -0.00038 -0.00004 0.00040 0.00035 -0.00012 -0.00033 0.00027 0.00002 -0.00021 -0.00003 0.00011 -0.00012 -0.00025 0.00041 -0.00013 -0.00024 -0.00015 0.00017 0.00012 0.00008 0.00003 -0.00017 -0.00030 0.00007 0.00044 -0.00018 0.00013 -0.00005 -0.00018 -0.00004 -0.00012 0.00023 0.00016 0.00000 0.00003 -0.00014 -0.00001 0.00017 -0.00004 0.00003 0.00012 -0.00017 -0.00514 0.00149 0.00046 0.00092 0.00043 0.00115 -0.00097 -0.00031 -0.00054 -0.00050 0.00027 0.00004 0.00008 -0.00013 -0.00036 -0.00032 0.00051 0.00078 0.00093 -0.00003 0.00023 0.00039 0.00019 0.00046 0.00061 -0.00061 -0.00087 -0.00088 -0.00035 -0.00061 -0.00062 -0.00035 -0.00061 -0.00062 -0.00022 -0.00011 -0.00016 0.00031 0.00041 0.00037 0.00038 0.00049 0.00044 0.00000 0.00030 0.00023 -0.00007 0.00023 0.00017 -0.00012 0.00018 0.00012 0.00017 0.00017 0.00029 -0.00010 -0.00010 0.00002 0.00006 0.00006 0.00017 0.00105 -0.00121 0.00082 -0.00144 0.00113 -0.00113 -0.00045 -0.00042 -0.00039 -0.00079 -0.00076 -0.00072 -0.00053 -0.00050 -0.00046 -0.00016 0.00018 -0.00002 0.00016 0.00005 -0.00003 -0.00004 -0.00008 -0.00004 0.00004 -0.00002 0.00003 -0.00002 -0.00008 0.00001 0.00005 -0.00006 0.00005 0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00011 0.00008 -0.00015 0.00004 -0.00047 0.00013 0.00039 0.00013 -0.00014 -0.00003 0.00012 -0.00007 -0.00001 -0.00004 -0.00006 0.00009 -0.00012 0.00017 -0.00004 0.00003 -0.00015 -0.00003 -0.00001 0.00005 0.00012 -0.00015 -0.00015 0.00015 0.00010 -0.00007 0.00012 -0.00004 -0.00015 0.00005 -0.00014 0.00016 0.00013 0.00000 0.00003 -0.00014 -0.00003 0.00010 0.00003 0.00006 0.00001 -0.00009 -0.00568 0.00123 0.00056 0.00070 0.00059 0.00146 -0.00103 -0.00047 -0.00044 -0.00047 0.00017 0.00019 0.00017 -0.00021 -0.00019 -0.00021 0.00020 0.00044 0.00046 -0.00029 -0.00006 -0.00004 -0.00001 0.00023 0.00025 -0.00066 -0.00060 -0.00076 -0.00038 -0.00032 -0.00048 -0.00054 -0.00047 -0.00064 0.00025 0.00036 0.00031 0.00039 0.00050 0.00045 0.00039 0.00049 0.00045 0.00013 0.00043 0.00033 -0.00007 0.00023 0.00012 -0.00008 0.00022 0.00012 -0.00005 -0.00004 -0.00002 -0.00023 -0.00022 -0.00020 -0.00006 -0.00005 -0.00003 0.00108 -0.00158 0.00085 -0.00182 0.00101 -0.00165 -0.00024 -0.00022 -0.00014 -0.00055 -0.00052 -0.00044 -0.00038 -0.00035 -0.00027 2.85060 2.65841 2.33389 2.25366 2.93651 2.92035 2.94882 2.09120 2.90901 2.08303 2.92345 2.09123 2.09456 2.92615 2.08719 2.09407 2.95577 2.76774 2.09606 2.92168 2.09649 2.08962 2.09646 2.08928 1.91714 1.99095 1.76799 1.88895 2.03429 1.90561 1.86575 1.81352 1.90502 1.84002 1.99898 1.95352 1.94077 1.98032 1.90871 1.88427 1.93699 1.89389 1.85459 1.94058 1.90669 1.91022 1.94190 1.90370 1.85879 1.79994 1.99692 1.92767 1.97837 1.86605 1.89012 1.93539 1.93043 1.90522 1.90748 1.92812 1.85567 1.92876 1.92138 1.90886 1.91201 1.92997 1.86177 2.15068 1.88722 2.24523 3.11062 3.14661 -0.44500 1.69481 -2.50217 -3.06823 0.06389 2.82710 0.75052 -1.47915 0.62698 -1.44960 2.60392 -1.33134 2.87526 0.64559 -0.77101 -2.94378 1.32866 1.28136 -0.89140 -2.90215 -2.88654 1.22388 -0.78687 -0.58270 -2.73930 1.40600 -2.75378 1.37281 -0.76508 1.39318 -0.76342 -2.90131 -2.89210 1.24118 -0.78780 -0.86774 -3.01765 1.23656 1.36840 -0.78151 -2.81049 0.91867 -1.20047 3.04683 3.07606 0.95692 -1.07896 -1.17554 2.98850 0.95262 1.01050 -1.10389 3.13910 3.14010 1.02571 -1.01449 -1.09763 3.07116 1.03096 0.33907 -2.81267 2.50789 -0.64385 -1.69389 1.43755 -1.03803 1.08191 3.12903 1.09454 -3.06870 -1.02158 3.13043 -1.03282 1.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000017 0.008727 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.307776e-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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 5 11 11 12 5 6 8 13 7 14 9 15 16 10 17 18 11 12 19 10 20 21 22 23 1.5086 1.4067 1.2351 1.1925 1.5539 1.5454 1.5605 1.1067 1.5394 1.1023 1.547 1.1066 1.1084 1.5485 1.1045 1.1081 1.5642 1.4646 1.1092 1.5461 1.1094 1.1058 1.1094 1.1056 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 6 6 8 1 1 1 4 4 7 4 4 4 9 9 15 5 5 5 10 10 17 4 4 4 11 11 12 6 6 6 10 10 20 7 7 7 9 9 22 1 1 2 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 3 12 8 15 -1 178.551 -DE/DX|=|-0.0001 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 D70 D71 D72 D73 11 11 11 5 5 6 6 6 8 8 8 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 6 6 6 13 13 13 1 1 1 4 4 4 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 4 4 12 12 19 19 6 6 6 20 20 20 21 21 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 4 7 14 2 8 1 7 14 1 7 14 1 7 14 9 15 16 9 15 16 9 15 16 11 12 19 11 12 19 11 12 19 10 17 18 10 17 18 10 17 18 10 20 21 10 20 21 10 20 21 9 22 23 9 22 23 9 22 23 1 2 1 2 1 2 7 22 23 7 22 23 7 22 -25.5287 97.0652 -143.398 -175.88 3.7194 162.0078 43.0269 -84.7224 35.914 -83.0669 149.1838 -76.2683 164.7508 37.0015 -44.1874 -168.6911 76.1002 73.4332 -51.0704 -166.2791 -165.3861 70.1102 -45.0985 -33.3482 -156.9162 80.6013 -157.7578 78.6742 -43.8083 79.8544 -43.7135 -166.1961 -165.7194 71.0939 -45.1555 -49.7403 -172.927 70.8237 78.3812 -44.8055 -161.0549 52.6285 -68.8065 174.552 176.2497 54.8147 -61.8269 -67.3489 171.2161 54.5746 57.9002 -63.2461 179.8579 179.9276 58.7812 -58.1148 -62.8862 175.9675 59.0714 19.3655 -161.0636 143.6432 -36.7859 -97.1107 82.4602 -59.4609 62.0014 179.2882 62.7438 -175.7939 -58.5071 179.382 -59.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81625 -18.77607 -14.02313 -10.04649 -9.98416 -9.97995 -9.95751 -9.95102 -9.92336 -9.91857 -9.91700 -9.91594 -1.04513 -0.97610 -0.86669 -0.79935 -0.75768 -0.70412 -0.68849 -0.59852 -0.58699 -0.55865 -0.51863 -0.50229 -0.48401 -0.44983 -0.43124 -0.42808 -0.40736 -0.40217 -0.38578 -0.37243 -0.36993 -0.35717 -0.33737 -0.33512 -0.31921 -0.31389 -0.31166 -0.30569 -0.29915 -0.28968 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0.02003 0.05975 0.03603 0.02008 -0.00210 0.01786 0.05529 0.06416 0.02659 0.03521 0.11778 0.06349 -0.24018 -0.04451 -0.12015 -0.03986 0.02790 -0.08439 0.12015 -0.02724 -0.07584 0.04910 0.09612 -0.16093 -0.14745 0.17595 0.54220 -0.00498 0.08691 0.22622 0.63912 -0.26217 -0.27090 0.25870 0.77709 0.21331 -0.50256 0.25124 0.44547 -0.18551 0.00045 -0.01232 0.01211 -0.01413 -0.00875 -0.00335 0.00729 0.00192 0.00038 -0.00395 -0.00027 -0.00006 0.00045 -0.00022 -0.00001 0.00000 0.00002 0.00034 0.00134 -0.00067 -0.00006 -0.00083 0.00095 0.00074 0.00044 0.00353 -0.00371 0.00449 -0.00062 -0.00064 0.00240 -0.00612 -0.00153 0.01470 -0.01212 -0.01995 -0.01390 -0.03161 -0.01869 -0.03530 -0.02595 0.00809 0.03796 -0.05921 -0.03158 -0.00761 -0.07709 0.09151 0.04092 -0.05347 0.01168 -0.02792 -0.06786 0.08081 -0.08007 0.00836 -0.08559 -0.01642 -0.01796 0.10534 0.01355 0.35248 0.12204 -0.37697 -0.01757 0.12926 -0.03293 -0.09675 0.25528 0.77760 0.37078 -0.91776 0.95342 0.29281 0.64332 0.27333 1.15796 -0.03441 -0.83739 0.35862 0.22045 -0.48988 0.05129 0.11393 -0.00133 -0.14562 -0.12528 0.21386 0.14534 -0.06906 -0.16594 -0.09937 -0.67441 0.51029 0.18155 -0.41851 -0.97270 -0.86828 0.17747 0.16537 -0.80240 0.21174 0.36968 1.17707 -0.08722 0.52302 -0.13612 0.65834 -0.25906 0.27385 -0.33066 -0.46640 0.68460 0.68618 -2.22085 0.17995 -0.54357 -0.25696 -0.83263 0.31229 -1.30957 0.44806 0.16575 -0.00443 -0.60263 -0.18844 0.60341 -1.29069 -1.03601 0.07456 -0.23586 -0.32473 -2.10788 1.22096 -0.04878 -0.48947 -2.33479 -0.76567 0.61138 -0.75932 -0.05399 0.53204 -0.03326 0.08398 -0.04677 0.08867 0.08687 0.00984 -0.07857 0.00149 -0.06149 -0.02813 -0.09032 -0.00528 -0.00825 0.00355 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13241 0.85922 0.95680 0.88344 1.04022 1.18378 1.19902 0.20116 0.36119 0.37819 1.13247 0.85917 0.98066 0.81913 1.10884 1.24908 1.04811 0.26377 0.35088 0.32652 1.16037 0.82963 0.95035 0.73040 0.99007 0.90853 0.84158 0.16414 0.18505 0.19956 1.17432 0.81407 0.72331 0.61097 0.85520 0.87796 0.89071 0.07993 0.03096 0.10490 1.17446 0.81398 0.74653 0.57511 0.79245 0.81048 0.94190 0.00368 0.05718 0.18754 1.17426 0.81422 0.72164 0.64505 0.88792 0.88621 0.89995 0.11800 0.14509 0.15780 1.17426 0.81421 0.72507 0.61366 0.88253 0.90583 0.89035 0.12652 0.13865 0.16845 1.17420 0.81406 0.72493 0.62146 0.87670 0.87430 0.93346 0.09117 0.07500 0.13158 1.17427 0.81427 0.72248 0.62334 0.88641 0.89376 0.88805 0.14131 0.12585 0.14026 1.17426 0.81428 0.72220 0.62287 0.89060 0.85707 0.92210 0.13590 0.04381 0.19982 1.17454 0.81395 0.80132 0.23099 0.82120 0.89341 0.76859 0.06888 0.14444 0.12765 1.17454 0.81370 0.77938 0.28622 0.90067 0.85439 0.80772 0.14920 0.20225 0.21604 0.50999 0.21649 0.51640 0.22190 0.51202 0.25515 0.51225 0.27213 0.51269 0.24922 0.51063 0.26374 0.49502 0.20974 0.51518 0.28747 0.51333 0.26023 0.51360 0.28237 0.51347 0.26904 -6.9374 -1.6777 -0.3610 7.1465 -83.6310 -81.1562 -66.9344 1.2180 -0.0571 -2.8305 -6.3905 -3.9156 10.3061 1.2180 -0.0571 -2.8305 -38.7900 -3.9664 -4.5442 -23.3959 17.9504 -1.9719 4.4105 1.8459 -1.1832 -7.9661 -1714.5887 -855.7805 -213.6911 63.7533 15.5013 12.6453 -31.7201 19.5660 -24.2845 -460.4933 -298.6200 -171.8913 -32.8041 6.4290 -4.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325464 0.000000 4.729805 3.839223 0.000000 2.411759 3.639995 3.584560 0.000000 1.508554 3.569640 4.868294 1.553908 0.000000 3.814555 5.037348 4.185686 1.545399 2.600303 0.000000 2.483891 4.323422 5.779951 2.601993 1.539402 3.005579 0.000000 2.407202 2.526831 2.656885 1.560468 2.408428 2.642278 3.167004 0.000000 4.251848 5.549126 5.207077 2.585661 2.992032 1.547032 2.542813 3.318143 0.000000 3.851281 5.592469 6.197662 2.995812 2.547650 2.547488 1.548491 3.856592 1.546105 0.000000 1.406678 1.235052 3.588143 2.447690 2.386545 3.863478 3.247381 1.564156 4.403316 4.442243 0.000000 3.627514 3.027106 1.192501 2.543644 3.734051 3.336230 4.603915 1.464598 4.269441 5.116212 2.531266 0.000000 2.763531 3.868497 3.474383 1.106659 2.171416 2.176341 3.514788 2.159280 3.514590 3.916683 2.806917 2.654283 0.000000 2.091749 4.320353 5.587008 2.215669 1.102275 3.083776 2.193613 3.351779 3.601730 2.963297 3.214444 4.531902 2.403736 0.000000 4.544288 5.342496 3.629659 2.178751 3.534165 1.106614 3.990706 2.832283 2.200971 3.515131 4.284374 3.034702 2.572819 4.069859 0.000000 4.308819 5.801338 4.939590 2.161692 2.959820 1.108400 3.467112 3.549986 2.170290 2.832840 4.600522 4.179939 2.390303 3.044761 1.772035 0.000000 2.812237 4.800438 6.746886 3.536551 2.170483 4.012840 1.104488 4.106291 3.513017 2.204134 3.851279 5.561347 4.310077 2.433710 5.043130 4.306614 0.000000 2.607478 3.893530 5.534460 2.939360 2.175693 3.408286 1.108111 2.937211 2.797320 2.178774 2.978603 4.360218 3.953298 3.082406 4.204903 4.128775 1.772785 0.000000 2.944253 2.975642 3.184439 2.207758 2.821067 2.807720 3.013526 1.109180 2.964734 3.571109 2.164894 2.096397 3.080304 3.888127 2.971911 3.862806 3.999816 2.474111 0.000000 4.352550 5.242587 4.915586 2.922557 3.383829 2.198312 2.799520 3.099692 1.109398 2.180586 4.228429 3.993713 3.950769 4.222712 2.521266 3.095394 3.809334 2.596270 2.410210 0.000000 5.330890 6.627000 5.903376 3.525044 4.006700 2.176900 3.508350 4.314417 1.105780 2.192865 5.485940 5.093061 4.321411 4.470455 2.541351 2.457281 4.366689 3.801092 3.941268 1.772772 0.000000 4.257586 6.239304 6.755492 3.335413 2.824634 2.803472 2.192809 4.511589 2.183846 1.109377 5.045506 5.713367 4.027273 2.817803 3.829912 2.636673 2.542103 3.100077 4.436204 3.096653 2.522679 0.000000 4.646400 6.278640 7.032816 4.027327 3.500172 3.511980 2.180885 4.685693 2.194131 1.105609 5.212004 5.953686 4.995279 3.929680 4.366457 3.824527 2.525150 2.499662 4.195702 2.516204 2.529918 1.776727 0.000000 1.4086298 0.8051765 0.5729687 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4465 NPrTT= 22863 LenC2= 4278 LenP2D= 15394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.88D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.761295395734 -553.837783950188 -0.076488554453 -553.903385766014 -0.065601815826 -553.466976608734 0.436409157280 -553.983237585218 -0.516260976484 -554.010515276733 -0.027277691515 -554.019159794087 -0.008644517354 -554.019400001922 -0.000240207835 -554.019443103672 -0.000043101750 -554.019448400552 -0.000005296880 -554.019450678519 -0.000002277967 -554.019450893786 -0.000000215267 -554.019450824462 0.000000069324 -554.019450981207 -0.000000156745 -554.019450998194 -0.000000016987 -554.019450998665 -0.000000000471 -554.019450998706 -0.000000000041 -554.019450998740 -0.000000000034 -554.019450998734 0.000000000007 -554.019450999 19 5.518564018349e+02 -2.706668102491e+03 8.932157512068e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72938361e+00 -6.60040042e-01 -1.42042915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001486151 0.010911604 -0.009269282 0.058110666 0.026535770 0.030250311 0.067976920 -0.048552659 -0.020550036 0.002541639 -0.002783706 -0.012857175 -0.002793514 0.005343964 -0.006221101 -0.002030499 -0.012416531 -0.004914171 -0.007548537 0.006729498 0.002698913 -0.010571878 -0.004077116 0.008788004 -0.005242538 -0.005587086 0.003149618 -0.009769963 -0.000119565 0.004321572 -0.035267792 -0.016733561 -0.017590891 -0.059132292 0.041646613 0.021855396 -0.000757362 0.003147075 0.008860720 -0.003854249 -0.005715590 0.003104869 0.000697750 0.000925147 -0.001279358 -0.000526330 0.001202107 0.001614860 0.001684826 -0.001318912 -0.000775415 0.000803447 -0.003281007 -0.001309980 0.004465234 0.003288256 -0.009323951 0.000396139 0.001735588 0.001885271 0.001159239 -0.000007646 -0.000640648 0.000465787 -0.001374136 -0.001488791 0.000679458 0.000501892 -0.000308734 0.067976920 0.017604268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.030705574926 -554.030737828334 -0.000032253408 -554.030737509621 0.000000318713 -554.030738046066 -0.000000536445 -554.030738294330 -0.000000248263 -554.030738302482 -0.000000008152 -554.030738302763 -0.000000000281 -554.030738302811 -0.000000000048 -554.030738302823 -0.000000000012 -554.030738302842 -0.000000000020 -554.030738303 10 5.512957543616e+02 -2.691628175715e+03 8.860350026408e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823761 -18.781118 -14.028822 -10.051966 -9.988699 -9.981718 -9.963153 -9.953004 -9.926562 -9.924571 -9.921598 -9.920427 -1.026328 -0.962257 -0.851093 -0.797065 -0.752770 -0.702995 -0.687359 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13248 0.85918 0.95952 0.89889 1.01309 1.17664 1.20334 0.20188 0.36608 0.39416 1.13256 0.85910 0.98446 0.84213 1.07569 1.24644 1.04716 0.25721 0.37040 0.35084 1.16047 0.82959 0.95686 0.75647 0.95986 0.91758 0.82202 0.17684 0.19509 0.21617 1.17434 0.81407 0.72362 0.61852 0.85538 0.87351 0.88816 0.08527 0.03091 0.09770 1.17450 0.81397 0.74563 0.58873 0.78511 0.79361 0.94932 0.00939 0.04409 0.19008 1.17428 0.81423 0.72129 0.65382 0.88257 0.88511 0.89709 0.11439 0.15103 0.14469 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0.00000 -2.87439672e+00 -5.80926681e-01 -1.56059815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3060 -1.4766 -0.3967 7.4643 -83.7182 -82.4736 -66.6436 1.2389 -0.9772 -0.2698 -6.1064 -4.8618 10.9682 1.2389 -0.9772 -0.2698 -42.3129 -3.0092 -4.0232 -27.5735 15.8333 -6.9407 5.0681 1.8573 -1.1191 -2.5865 -1715.4212 -905.7075 -210.0233 42.5362 -16.4118 4.6835 6.0482 5.7380 3.1637 -477.5800 -292.5116 -178.6932 -8.9624 -3.4292 -7.1258 0 -554.0307383 2.988E-9 3.542E-5 -4.5399568,-3.6146127,8.1545695,0.9210781,-0.7265417,-0.2005967 C01 [X(C9H11N1O2)] -2.8743967 -0.5809267 -0.1560598 @ -0.000098190 0.000005464 -0.000026876 -0.000061123 -0.000043489 -0.000001365 0.000020982 -0.000104319 -0.000039442 0.000001948 0.000003203 -0.000063129 0.000034879 0.000006767 0.000031709 -0.000003428 0.000034257 0.000008114 0.000011041 -0.000004251 0.000006755 -0.000005911 -0.000037390 0.000026123 -0.000023388 -0.000005882 -0.000002523 0.000017091 0.000002394 0.000026230 0.000156705 -0.000026663 -0.000018191 -0.000028344 0.000129707 0.000015722 -0.000019609 0.000008947 0.000000069 -0.000017204 -0.000001214 -0.000009112 -0.000009267 -0.000011165 0.000002989 -0.000006181 -0.000006600 0.000004284 0.000011923 0.000006949 0.000000202 0.000015403 -0.000004312 0.000012691 -0.000011220 0.000009893 0.000005548 0.000015362 0.000012344 0.000001032 -0.000000157 0.000006755 0.000007172 -0.000004389 0.000006336 0.000003471 0.000003076 0.000012266 0.000008525 154.10179999999997 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278357 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.inp" -scrdir="/scratch/" chk=000278357-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000379 0.000093 0.015124 0.005004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.795456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.2666715757 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325465 0.000000 4.729805 3.839223 0.000000 2.411760 3.639996 3.584560 0.000000 1.508554 3.569641 4.868294 1.553909 0.000000 3.814556 5.037349 4.185686 1.545399 2.600303 0.000000 2.483891 4.323423 5.779950 2.601993 1.539401 3.005579 0.000000 2.407202 2.526832 2.656884 1.560468 2.408428 2.642278 3.167003 0.000000 4.251849 5.549127 5.207077 2.585661 2.992032 1.547032 2.542813 3.318143 0.000000 3.851280 5.592469 6.197661 2.995811 2.547649 2.547487 1.548491 3.856591 1.546105 0.000000 1.406678 1.235053 3.588142 2.447690 2.386546 3.863479 3.247381 1.564157 4.403317 4.442243 0.000000 3.627514 3.027106 1.192501 2.543644 3.734051 3.336231 4.603914 1.464598 4.269441 5.116211 2.531266 0.000000 2.763531 3.868497 3.474383 1.106659 2.171417 2.176342 3.514787 2.159280 3.514591 3.916682 2.806917 2.654283 0.000000 2.091750 4.320354 5.587008 2.215669 1.102275 3.083777 2.193612 3.351779 3.601730 2.963297 3.214444 4.531902 2.403736 0.000000 4.544289 5.342496 3.629659 2.178751 3.534165 1.106614 3.990706 2.832283 2.200971 3.515130 4.284375 3.034702 2.572819 4.069859 0.000000 4.308820 5.801339 4.939590 2.161692 2.959821 1.108400 3.467112 3.549986 2.170290 2.832840 4.600522 4.179940 2.390304 3.044761 1.772035 0.000000 2.812237 4.800439 6.746886 3.536550 2.170482 4.012839 1.104487 4.106290 3.513017 2.204134 3.851279 5.561347 4.310077 2.433709 5.043130 4.306613 0.000000 2.607477 3.893530 5.534460 2.939360 2.175693 3.408287 1.108111 2.937211 2.797321 2.178775 2.978603 4.360218 3.953298 3.082406 4.204903 4.128775 1.772785 0.000000 2.944253 2.975643 3.184439 2.207758 2.821067 2.807720 3.013525 1.109181 2.964734 3.571108 2.164895 2.096397 3.080304 3.888128 2.971911 3.862806 3.999815 2.474111 0.000000 4.352550 5.242587 4.915586 2.922557 3.383829 2.198311 2.799519 3.099692 1.109398 2.180585 4.228430 3.993713 3.950769 4.222711 2.521266 3.095394 3.809334 2.596271 2.410210 0.000000 5.330890 6.627001 5.903375 3.525043 4.006699 2.176899 3.508350 4.314417 1.105779 2.192865 5.485940 5.093061 4.321412 4.470455 2.541351 2.457281 4.366689 3.801093 3.941268 1.772772 0.000000 4.257586 6.239305 6.755491 3.335413 2.824634 2.803471 2.192808 4.511589 2.183846 1.109376 5.045505 5.713367 4.027273 2.817802 3.829912 2.636673 2.542102 3.100077 4.436204 3.096652 2.522679 0.000000 4.646400 6.278641 7.032816 4.027327 3.500172 3.511980 2.180885 4.685693 2.194132 1.105609 5.212005 5.953686 4.995279 3.929679 4.366458 3.824527 2.525149 2.499663 4.195702 2.516204 2.529919 1.776727 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,10,6,7,12,4,8,5,11,3,2,1/CRV:5.2,9.3,10.1,11.1/rA:23OO1N1CCCCCCCC3C2HHHHHHHHHHH/rB:;;;s1s4;s4;s5;s4;s6;s7s9;s1s2s8;s3s8;s4;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4086297 0.8051766 0.5729687 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= 4465 NPrTT= 22863 LenC2= 4278 LenP2D= 15394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.88D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.777061367969 -553.843437326474 -0.066375958505 -553.888663380971 -0.045226054497 -553.508226008298 0.380437372673 -554.006169225040 -0.497943216742 -554.029031935750 -0.022862710709 -554.030323598313 -0.001291662563 -554.030470927239 -0.000147328927 -554.030500832286 -0.000029905047 -554.030504202309 -0.000003370023 -554.030766919331 -0.000262717021 -554.030767264670 -0.000000345339 -554.030767002323 0.000000262347 -554.030767331610 -0.000000329287 -554.030767336592 -0.000000004982 -554.030767337511 -0.000000000919 -554.030767337806 -0.000000000295 -554.030767337827 -0.000000000021 -554.030767337826 0.000000000001 -554.030767338 19 5.512956005559e+02 -2.691627956204e+03 8.860349167348e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015652. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 1.46D+02 5.53D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.14D+02 1.85D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 5.12D-01 9.56D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 4.97D-04 2.85D-03. 41 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 5.85D-08 3.86D-05. 4 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 4.44D-12 1.69D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 9.07D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 322 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.264 6.347 99.008 -3.987 1.200 75.552 205.445 20.164 169.615 -17.009 1.834 133.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.800S 2018-03-25T14:12:46.000+02:00 -18.82377 -18.78112 -14.02882 -10.05197 -9.98870 -9.98172 -9.96315 -9.95299 -9.92656 -9.92458 -9.92161 -9.92043 -1.02633 -0.96226 -0.85109 -0.79707 -0.75278 -0.70300 -0.68736 -0.59427 -0.58797 -0.55845 -0.51884 -0.49839 -0.48624 -0.44434 -0.43205 -0.42358 -0.40919 -0.40270 -0.38625 -0.37043 -0.36595 -0.35615 -0.33958 -0.33825 -0.31763 -0.31352 -0.31062 -0.30398 -0.29886 -0.29162 -0.26852 -0.24405 -0.06812 -0.03395 -0.02545 0.02334 0.04836 0.05555 0.07741 0.08382 0.08998 0.09948 0.11416 0.12449 0.12883 0.13344 0.13744 0.14960 0.15919 0.16328 0.17578 0.18711 0.19716 0.20404 0.20756 0.21913 0.22235 0.23208 0.25689 0.26392 0.26702 0.27688 0.29469 0.30192 0.31253 0.31493 0.33882 0.34081 0.36218 0.36903 0.38634 0.40548 0.41162 0.41397 0.42658 0.43464 0.44487 0.45421 0.46875 0.48820 0.50122 0.53088 0.54388 0.56932 0.59112 0.62431 0.65371 0.67013 0.71295 0.73389 0.76799 0.79558 0.81767 0.83665 0.84242 0.87804 0.89488 0.93652 0.95119 0.97480 0.99088 1.00097 1.03834 1.05769 1.08059 1.08781 1.10238 1.13799 1.15651 1.18494 1.19683 1.31173 1.33339 1.35793 1.38236 1.42451 1.63781 1.73319 22.35388 22.43846 22.50061 22.55685 22.57301 22.62558 22.63786 22.64335 22.65248 31.47154 41.48583 41.52753 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 O O N C C C C C C C C C H H H H H H H H H H H -0.205202 -0.165986 0.009090 -0.160773 -0.094760 -0.438602 -0.432319 -0.305866 -0.413513 -0.379670 0.177101 -0.171344 0.272341 0.261635 0.234839 0.212203 0.238559 0.218296 0.298073 0.200466 0.224852 0.201853 0.218727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.205202 -0.165986 0.009090 0.111568 0.166875 0.008441 0.024535 -0.007793 0.011805 0.040909 0.177101 -0.171344 0.00000 -2.90849546e+00 3.74278063e-01 1.57747066e-01 1.20263964e+02 6.34715372e+00 9.90080291e+01 -3.98715248e+00 1.19979690e+00 7.55515571e+01 -7.8589 -0.0013 -0.0011 -0.0010 6.9246 17.1541 64.3298 105.4329 113.4929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.3018 105.4042 113.4687 159.2293 210.2347 251.8912 323.9112 362.1383 376.6711 410.4982 450.1104 488.4385 505.8656 537.5175 583.4597 640.1720 693.2777 783.6868 803.5095 833.7279 862.5673 894.2364 907.7376 927.1844 952.3421 984.6618 1013.0367 1058.0608 1066.1874 1076.0928 1111.4640 1124.4460 1144.8601 1172.5224 1209.8043 1239.8880 1247.4289 1267.6793 1282.8608 1311.4727 1320.5379 1332.9666 1336.5271 1346.5988 1360.7328 1366.6023 1465.4730 1471.0677 1474.0719 1481.2321 1712.1641 2205.8560 2973.6225 2978.6842 2981.0254 2985.9002 2990.9672 3018.6313 3038.8351 3045.2773 3050.8822 3054.4819 3075.1006 5.8245 4.8627 5.5490 3.1837 5.8666 2.8390 1.9092 4.3916 3.4264 9.1080 3.2704 4.4130 4.7168 4.7261 3.0746 3.9403 5.3706 2.2086 1.9093 3.7842 2.7831 2.4737 1.8100 3.7547 2.7672 2.8876 3.5261 1.8624 1.9458 1.6523 1.7429 1.3750 2.7572 1.4070 1.5112 1.3171 1.3092 1.4143 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