Gaussian 09 GINC-KIMIK2125 CBGUSER 000018274 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17040.inp" -scrdir="/scratch/" chk=000018274.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 12 13 13 13 8 10 9 11 10 11 6 7 10 11 8 14 15 9 16 17 12 18 13 19 20 21 22 23 24 25 1.4331 1.369 1.4332 1.369 1.2216 1.2215 1.5181 1.5183 1.5112 1.5113 1.515 1.0949 1.0979 1.5148 1.0951 1.0978 1.5174 1.0964 1.5175 1.0964 1.0953 1.0955 1.094 1.0941 1.0952 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 6 7 7 10 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 12 2 2 2 7 7 13 1 1 3 2 2 4 8 8 8 20 20 21 9 9 9 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 10 11 10 11 11 8 14 15 14 15 15 9 16 17 16 17 17 6 12 18 12 18 18 7 13 19 13 19 19 3 5 5 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 109.723 109.7208 112.4554 102.2016 113.6394 113.6358 102.2027 113.1637 102.6633 114.1283 110.2029 111.7527 110.2084 107.8357 102.6705 114.1213 110.2029 111.7542 110.2101 107.8328 104.6948 109.7606 107.8859 113.2212 111.4277 109.6163 104.7018 109.7514 107.8836 113.2276 111.4245 109.6172 124.0595 109.7695 126.1596 124.0591 109.7746 126.1547 110.2593 111.1648 111.2333 106.5063 108.691 108.8386 111.2261 110.2575 111.1666 108.6884 108.846 106.5093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 10 10 10 8 8 11 11 11 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 2 2 2 7 7 7 19 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 10 10 9 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 12 18 3 5 7 13 19 4 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 2 4 2 4 2 4 1 12 18 1 12 18 1 12 18 2 13 19 2 13 19 2 13 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -24.1693 -145.9946 94.6136 -173.7092 5.1248 -24.192 -146.0241 94.5897 -173.6499 5.1761 -151.155 87.7241 -33.7718 -28.9323 -150.0531 88.4509 93.3413 -27.7795 -149.2755 -151.1133 87.763 -33.7243 93.3869 -27.7368 -149.2241 -28.8855 -150.0092 88.5035 15.8189 -165.3775 137.2323 -43.9641 -106.7787 72.0249 137.1713 -44.0333 15.7552 -165.4493 -106.8387 71.9567 32.8966 152.4246 -83.463 155.6312 -84.8408 39.2716 -84.4828 35.0453 159.1576 32.8786 152.4034 -83.4807 155.6101 -84.8652 39.2507 -84.5053 35.0195 159.1354 -61.1694 56.7137 178.1742 -177.7486 -59.8654 61.5951 57.1563 175.0395 -63.5 178.1849 -61.168 56.7188 61.5992 -177.7537 -59.8669 -63.4971 57.15 175.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4987 LenP2D= 17441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00481 0.00536 0.00621 0.00693 0.00927 0.00949 0.01121 0.02549 0.03574 0.03667 0.03763 0.04002 0.04027 0.04627 0.04811 0.05437 0.05630 0.05647 0.05661 0.05700 0.05797 0.05805 0.06996 0.07019 0.08356 0.08556 0.08566 0.08713 0.11638 0.11970 0.15475 0.15662 0.15886 0.16000 0.16000 0.16000 0.16027 0.16084 0.19470 0.20505 0.22407 0.24798 0.24987 0.26065 0.28820 0.29213 0.29277 0.30349 0.30561 0.30617 0.31394 0.33630 0.33880 0.33920 0.34087 0.34104 0.34182 0.34198 0.34215 0.34241 0.34295 0.34332 0.34350 0.35484 0.38415 0.44810 0.48716 0.94696 0.94972 RFO step: Lambda=-4.87221133D-06. 1 2 3 0.00275843 0.00000558 0.00000000 0.00001868 0.00001833 0.00001833 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.87051 2.63824 2.87051 2.63824 2.34834 2.34834 2.91824 2.91822 2.94498 2.94498 2.92873 2.08218 2.08983 2.92875 2.08218 2.08983 2.87788 2.08568 2.87788 2.08568 2.08379 2.08641 2.08939 2.08939 2.08379 2.08641 1.91880 1.91880 2.08813 1.79540 1.94475 1.94477 1.79541 1.89216 1.81414 1.96299 1.91892 1.94162 1.91979 1.90494 1.81414 1.96300 1.91893 1.94160 1.91979 1.90494 1.81291 1.88324 1.84319 2.02567 1.92617 1.95716 1.81291 1.88324 1.84319 2.02567 1.92617 1.95716 2.15210 1.91260 2.21810 2.15210 1.91259 2.21812 1.93404 1.93561 1.91534 1.89464 1.88807 1.89503 1.91534 1.93404 1.93562 1.88807 1.89502 1.89463 -0.35577 -2.51534 1.67185 -3.13805 0.03131 -0.35573 -2.51530 1.67189 -3.13805 0.03127 -2.67286 1.50812 -0.61853 -0.50629 -2.60850 1.54804 1.51756 -0.58465 -2.71130 -2.67284 1.50815 -0.61851 1.51758 -0.58462 -2.71128 -0.50628 -2.60848 1.54805 0.30573 -2.80678 2.56406 -0.54845 -1.75547 1.41520 2.56408 -0.54846 0.30575 -2.80679 -1.75547 1.41517 0.53134 2.59509 -1.43710 2.64789 -1.57153 0.67946 -1.52239 0.54137 2.79236 0.53131 2.59507 -1.43713 2.64787 -1.57156 0.67943 -1.52243 0.54132 2.79231 -1.04860 1.05688 -3.13263 -3.07328 -0.96779 1.12588 0.97405 3.07953 -1.10999 -3.13260 -1.04856 1.05692 1.12591 -3.07324 -0.96776 -1.10994 0.97409 3.07957 -0.00010 -0.00083 -0.00010 -0.00083 0.00006 0.00005 -0.00010 -0.00009 -0.00007 -0.00007 -0.00026 0.00004 0.00005 -0.00026 0.00004 0.00005 0.00005 -0.00002 0.00005 -0.00002 0.00006 0.00006 -0.00008 -0.00008 0.00006 0.00006 0.00021 0.00021 -0.00016 -0.00007 0.00015 0.00015 -0.00007 0.00004 -0.00002 0.00008 -0.00001 0.00002 0.00001 -0.00007 -0.00002 0.00008 -0.00001 0.00002 0.00001 -0.00007 -0.00013 0.00010 0.00002 0.00002 0.00010 -0.00011 -0.00013 0.00010 0.00002 0.00002 0.00010 -0.00011 0.00016 0.00000 -0.00016 0.00016 0.00000 -0.00016 -0.00001 0.00006 0.00004 -0.00008 0.00000 -0.00001 0.00004 -0.00001 0.00006 0.00000 -0.00001 -0.00008 0.00001 0.00001 0.00008 -0.00009 -0.00004 0.00001 0.00001 0.00008 -0.00009 -0.00004 -0.00004 -0.00009 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00001 0.00005 -0.00004 -0.00009 -0.00004 0.00006 0.00001 0.00005 -0.00001 -0.00006 -0.00002 0.00003 0.00008 -0.00012 -0.00007 -0.00011 -0.00006 -0.00013 -0.00007 0.00003 0.00008 -0.00011 -0.00006 -0.00004 0.00000 -0.00004 0.00005 0.00009 0.00005 -0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00004 0.00005 0.00009 0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00006 -0.00001 0.00008 0.00002 0.00007 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00006 0.00007 0.00008 0.00002 0.00001 0.00003 -0.00004 -0.00101 -0.00172 -0.00101 -0.00172 -0.00032 -0.00033 -0.00073 -0.00071 -0.00018 -0.00018 -0.00060 0.00026 -0.00024 -0.00060 0.00026 -0.00024 0.00000 -0.00021 0.00001 -0.00022 0.00018 0.00021 -0.00049 -0.00049 0.00018 0.00021 -0.00006 -0.00006 -0.00272 -0.00083 0.00164 0.00163 -0.00084 0.00158 0.00007 0.00143 -0.00053 0.00104 -0.00045 -0.00151 0.00008 0.00143 -0.00054 0.00105 -0.00045 -0.00152 0.00002 -0.00005 -0.00011 -0.00026 0.00145 -0.00101 0.00002 -0.00005 -0.00011 -0.00027 0.00145 -0.00101 0.00001 0.00048 -0.00028 0.00001 0.00048 -0.00028 0.00006 0.00030 0.00060 -0.00127 0.00005 0.00025 0.00059 0.00006 0.00029 0.00005 0.00025 -0.00127 0.00088 0.00120 0.00247 -0.00125 -0.00142 0.00087 0.00119 0.00246 -0.00123 -0.00140 -0.00035 -0.00242 -0.00108 -0.00066 -0.00273 -0.00139 0.00146 -0.00060 0.00073 -0.00036 -0.00243 -0.00109 0.00146 -0.00062 0.00073 -0.00065 -0.00273 -0.00138 0.00136 0.00120 -0.00157 -0.00173 -0.00080 -0.00097 -0.00158 -0.00175 0.00135 0.00118 -0.00080 -0.00097 0.00012 -0.00007 -0.00037 0.00243 0.00223 0.00194 0.00091 0.00071 0.00041 0.00012 -0.00008 -0.00038 0.00243 0.00224 0.00194 0.00091 0.00071 0.00042 0.00212 0.00076 0.00164 0.00230 0.00093 0.00181 0.00138 0.00002 0.00090 0.00164 0.00212 0.00075 0.00182 0.00229 0.00093 0.00090 0.00138 0.00001 0.00050 -0.00074 0.00050 -0.00074 0.00036 0.00035 0.00020 0.00021 -0.00035 -0.00035 -0.00072 -0.00010 0.00045 -0.00072 -0.00010 0.00045 0.00020 0.00013 0.00020 0.00013 0.00005 0.00003 0.00013 0.00013 0.00005 0.00003 0.00114 0.00113 -0.00056 0.00008 0.00019 0.00019 0.00008 0.00007 0.00057 0.00042 -0.00036 0.00009 -0.00042 -0.00028 0.00057 0.00041 -0.00037 0.00009 -0.00042 -0.00028 -0.00101 0.00061 0.00030 0.00019 0.00011 -0.00022 -0.00101 0.00061 0.00030 0.00019 0.00011 -0.00022 0.00115 -0.00064 -0.00051 0.00115 -0.00064 -0.00052 -0.00039 0.00014 0.00012 -0.00013 0.00011 0.00015 0.00012 -0.00039 0.00014 0.00011 0.00015 -0.00013 0.00011 0.00014 -0.00008 -0.00003 0.00009 0.00009 0.00011 -0.00010 -0.00008 0.00013 0.00002 -0.00066 -0.00033 -0.00003 -0.00071 -0.00038 0.00018 -0.00050 -0.00017 0.00005 -0.00064 -0.00030 0.00020 -0.00048 -0.00015 -0.00001 -0.00069 -0.00036 -0.00026 -0.00016 -0.00078 -0.00068 -0.00054 -0.00045 -0.00082 -0.00063 -0.00030 -0.00011 -0.00059 -0.00039 -0.00037 -0.00021 -0.00025 0.00052 0.00068 0.00064 -0.00006 0.00010 0.00006 -0.00037 -0.00021 -0.00025 0.00052 0.00068 0.00064 -0.00005 0.00011 0.00007 0.00130 0.00097 0.00133 0.00204 0.00171 0.00207 0.00192 0.00159 0.00195 0.00132 0.00129 0.00097 0.00206 0.00203 0.00170 0.00194 0.00191 0.00158 -0.00052 -0.00245 -0.00052 -0.00246 0.00003 0.00003 -0.00053 -0.00050 -0.00051 -0.00051 -0.00133 0.00015 0.00021 -0.00134 0.00015 0.00021 0.00020 -0.00008 0.00021 -0.00009 0.00023 0.00023 -0.00036 -0.00036 0.00023 0.00023 0.00113 0.00113 -0.00328 -0.00072 0.00182 0.00180 -0.00072 0.00165 0.00065 0.00184 -0.00089 0.00112 -0.00087 -0.00179 0.00065 0.00184 -0.00090 0.00114 -0.00086 -0.00179 -0.00099 0.00055 0.00019 -0.00008 0.00157 -0.00123 -0.00099 0.00055 0.00019 -0.00008 0.00158 -0.00123 0.00106 -0.00017 -0.00088 0.00106 -0.00017 -0.00090 -0.00033 0.00044 0.00072 -0.00140 0.00016 0.00040 0.00071 -0.00033 0.00044 0.00016 0.00040 -0.00139 0.00098 0.00134 0.00239 -0.00130 -0.00133 0.00095 0.00131 0.00236 -0.00134 -0.00128 -0.00032 -0.00307 -0.00140 -0.00070 -0.00344 -0.00177 0.00163 -0.00111 0.00056 -0.00031 -0.00307 -0.00138 0.00166 -0.00110 0.00058 -0.00067 -0.00343 -0.00175 0.00109 0.00102 -0.00236 -0.00243 -0.00134 -0.00141 -0.00241 -0.00239 0.00104 0.00106 -0.00138 -0.00136 -0.00024 -0.00028 -0.00062 0.00296 0.00292 0.00258 0.00085 0.00081 0.00048 -0.00024 -0.00028 -0.00062 0.00296 0.00291 0.00258 0.00086 0.00082 0.00049 0.00342 0.00173 0.00297 0.00433 0.00264 0.00388 0.00330 0.00161 0.00285 0.00296 0.00341 0.00172 0.00387 0.00432 0.00263 0.00284 0.00329 0.00160 2.86999 2.63578 2.86998 2.63579 2.34837 2.34837 2.91771 2.91771 2.94447 2.94447 2.92741 2.08233 2.09004 2.92741 2.08233 2.09004 2.87808 2.08560 2.87808 2.08560 2.08402 2.08664 2.08902 2.08902 2.08402 2.08664 1.91992 1.91993 2.08485 1.79469 1.94657 1.94657 1.79469 1.89381 1.81479 1.96484 1.91803 1.94274 1.91893 1.90315 1.81480 1.96484 1.91803 1.94274 1.91892 1.90315 1.81192 1.88379 1.84338 2.02559 1.92774 1.95593 1.81192 1.88379 1.84338 2.02559 1.92774 1.95593 2.15316 1.91242 2.21722 2.15316 1.91242 2.21722 1.93371 1.93606 1.91606 1.89324 1.88823 1.89542 1.91606 1.93371 1.93606 1.88823 1.89543 1.89324 -0.35479 -2.51400 1.67424 -3.13935 0.02997 -0.35478 -2.51399 1.67425 -3.13939 0.02999 -2.67318 1.50505 -0.61993 -0.50699 -2.61194 1.54627 1.51919 -0.58577 -2.71074 -2.67315 1.50508 -0.61989 1.51923 -0.58572 -2.71070 -0.50695 -2.61191 1.54630 0.30683 -2.80575 2.56171 -0.55087 -1.75681 1.41380 2.56168 -0.55085 0.30679 -2.80573 -1.75686 1.41381 0.53110 2.59482 -1.43772 2.65085 -1.56862 0.68203 -1.52154 0.54218 2.79283 0.53107 2.59478 -1.43775 2.65082 -1.56864 0.68201 -1.52157 0.54215 2.79280 -1.04518 1.05861 -3.12967 -3.06894 -0.96515 1.12976 0.97735 3.08114 -1.10714 -3.12964 -1.04515 1.05864 1.12979 -3.06891 -0.96512 -1.10710 0.97738 3.08117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000830 0.000122 0.008180 0.002758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.739930e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 12 12 12 13 13 13 8 10 9 11 10 11 6 7 10 11 8 14 15 9 16 17 12 18 13 19 20 21 22 23 24 25 1.519 1.3961 1.519 1.3961 1.2427 1.2427 1.5443 1.5443 1.5584 1.5584 1.5498 1.1018 1.1059 1.5498 1.1018 1.1059 1.5229 1.1037 1.5229 1.1037 1.1027 1.1041 1.1057 1.1057 1.1027 1.1041 -DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 9 6 6 6 7 7 10 5 5 5 8 8 14 5 5 5 9 9 16 1 1 1 6 6 12 2 2 2 7 7 13 1 1 3 2 2 4 8 8 8 20 20 21 9 9 9 23 23 24 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 10 11 10 11 11 8 14 15 14 15 15 9 16 17 16 17 17 6 12 18 12 18 18 7 13 19 13 19 19 3 5 5 4 5 5 20 21 22 21 22 22 23 24 25 24 25 25 109.9389 109.9392 119.6412 102.869 111.426 111.4269 102.8696 108.413 103.9424 112.4712 109.946 111.2466 109.996 109.1452 103.9426 112.4716 109.9467 111.2457 109.9956 109.1451 103.8721 107.9015 105.607 116.0622 110.3615 112.137 103.8722 107.9015 105.6072 116.0622 110.3612 112.137 123.3065 109.5838 127.0879 123.3061 109.5835 127.0887 110.8124 110.9026 109.7408 108.5547 108.1784 108.5771 109.7412 110.8123 110.9027 108.1784 108.5769 108.5543 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 10 10 10 8 8 11 11 11 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 2 2 2 7 7 7 19 19 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 9 9 9 9 9 9 9 9 8 8 8 10 10 9 9 9 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 12 18 3 5 7 13 19 4 5 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 2 4 2 4 2 4 1 12 18 1 12 18 1 12 18 2 13 19 2 13 19 2 13 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 -20.3843 -144.1186 95.7897 -179.7968 1.7937 -20.3817 -144.1161 95.7922 -179.7971 1.7916 -153.1436 86.4089 -35.4389 -29.0083 -149.4559 88.6964 86.9495 -33.498 -155.3458 -153.1424 86.4107 -35.4378 86.9507 -33.4962 -155.3447 -29.0079 -149.4548 88.6967 17.5172 -160.8164 146.91 -31.4236 -100.5811 81.0852 146.911 -31.4244 17.5184 -160.8171 -100.5813 81.0832 30.4434 148.688 -82.3397 151.7131 -90.0423 38.93 -87.2266 31.018 159.9903 30.4417 148.6863 -82.3416 151.7116 -90.0437 38.9283 -87.229 31.0156 159.9877 -60.0805 60.555 -179.4867 -176.0858 -55.4503 64.508 55.8087 176.4443 -63.5975 -179.4845 -60.078 60.5571 64.51 -176.0834 -55.4484 -63.5951 55.8115 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 172.09389999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.451884 0.000000 2.289046 3.630653 0.000000 3.629241 2.288925 3.874441 0.000000 2.357400 2.357519 2.440169 2.440133 0.000000 2.334601 3.590823 3.538833 3.000642 1.518083 0.000000 3.591242 2.334645 3.000339 3.539120 1.518290 2.523996 0.000000 1.433081 4.486560 3.463157 3.293700 2.368142 1.514979 3.700370 0.000000 4.487013 1.433164 3.294629 3.463041 2.368296 3.700071 1.514816 4.735491 0.000000 1.369009 3.350494 1.221598 3.168992 1.511175 2.357530 2.535470 2.291743 3.221272 0.000000 3.349928 1.368962 3.169580 1.221513 1.511273 2.535431 2.357785 3.220713 2.291743 2.522757 0.000000 2.413808 5.925520 4.625792 4.731758 3.712536 2.531851 4.828384 1.517361 6.051433 3.542593 4.690754 0.000000 5.926081 2.413834 4.732765 4.625966 3.712766 4.828021 2.531906 6.051405 1.517477 4.691390 3.542741 7.281412 0.000000 3.277505 3.686630 4.473857 2.881288 2.205088 1.094933 3.055515 2.173372 4.053323 3.310513 2.660960 3.011503 4.994375 0.000000 2.793931 4.256568 3.914314 4.048961 2.158985 1.097924 2.600640 2.156326 4.028025 2.841567 3.420108 2.620330 4.988406 1.772209 0.000000 3.687309 3.277615 2.880075 4.473905 2.205290 3.055844 1.095065 4.054032 2.173348 2.660766 3.310656 4.995359 3.011850 3.792740 2.820496 0.000000 4.256625 2.794128 4.048401 3.915365 2.159083 2.600433 1.097814 4.028057 2.156123 3.419846 2.842238 4.988379 2.620234 2.820024 2.481668 1.772195 0.000000 2.054471 4.515363 3.911735 2.814476 2.818889 2.170436 4.289191 1.096372 5.075487 2.818982 3.153483 2.149748 6.409404 2.420174 3.055270 4.820501 4.618833 0.000000 4.516247 2.054508 2.815838 3.911129 2.819143 4.289159 2.170247 5.075869 1.096365 3.154388 2.818753 6.409920 2.149856 4.820077 4.618956 2.419947 3.054986 5.422866 0.000000 2.684769 6.630928 4.955775 5.245994 4.468757 3.474583 5.687339 2.157059 6.820088 4.004639 5.347971 1.095258 8.135972 3.963681 3.661269 5.812175 5.964661 2.469840 7.061356 0.000000 2.664184 6.240128 4.643940 5.404780 3.910471 2.802710 4.756622 2.168617 6.112710 3.664249 5.135503 1.095519 7.272601 3.456072 2.464126 4.699026 4.895131 3.068444 6.432620 1.755441 0.000000 3.370300 6.280956 5.526474 4.979363 4.219051 2.816404 5.275315 2.168329 6.508939 4.371055 5.045000 1.094013 7.624496 2.904726 2.879716 5.563920 5.226004 2.524390 7.013932 1.778885 1.780740 0.000000 6.281804 3.370361 4.980020 5.526664 4.219356 5.275159 2.816473 6.509250 2.168390 5.045631 4.371246 7.624959 1.094077 5.563111 5.226191 2.905091 2.879526 7.013768 2.524415 8.495568 7.460080 8.015464 0.000000 6.631384 2.684692 5.247315 4.955655 4.468884 5.686864 3.474520 6.819884 2.157098 5.348648 4.004579 8.135783 1.095202 5.811107 5.964591 3.963843 3.661152 7.060614 2.469863 8.937283 8.198963 8.494888 1.778862 0.000000 6.240373 2.664234 5.405599 4.644531 3.910633 4.756067 2.802872 6.112373 2.168751 5.135927 3.664576 7.272175 1.095532 4.697808 4.895052 3.456580 2.464264 6.431796 3.068557 8.198686 7.304976 7.459177 1.780884 1.755441 0.000000 1.5203050 0.5714575 0.5420693 -10.04167 -9.97346 -9.97345 -9.95420 -9.92716 -9.92715 -9.90181 -9.90179 -1.05220 -1.04412 -0.97518 -0.97293 -0.79873 -0.74186 -0.72742 -0.66339 -0.61847 -0.59995 -0.58950 -0.55099 -0.52180 -0.50281 -0.45900 -0.45282 -0.43163 -0.42466 -0.41680 -0.40011 -0.38752 -0.38554 -0.37402 -0.37048 -0.36723 -0.35692 -0.35499 -0.34467 -0.33643 -0.32251 -0.31117 -0.30616 -0.26872 -0.26642 -0.24199 -0.23743 -0.07160 -0.04619 0.05106 0.05627 0.06696 0.08242 0.09234 0.09756 0.10146 0.10902 0.11122 0.12144 0.13466 0.13987 0.15451 0.16439 0.16656 0.16982 0.18096 0.18552 0.19655 0.19977 0.20823 0.21094 0.23110 0.24199 0.25030 0.25296 0.26797 0.27674 0.28777 0.28933 0.31661 0.31898 0.33681 0.34224 0.34671 0.35350 0.35948 0.37042 0.38729 0.38927 0.40958 0.41806 0.43413 0.44549 0.46869 0.47086 0.50745 0.50853 0.51682 0.54434 0.55876 0.57157 0.59893 0.62174 0.71823 0.73902 0.78768 0.79463 0.82574 0.82666 0.84731 0.85713 0.86544 0.88261 0.89840 0.91681 0.93051 0.93925 0.95846 0.97712 1.02203 1.04604 1.05518 1.05834 1.07933 1.08221 1.08737 1.11293 1.11604 1.13346 1.20211 1.21046 1.24018 1.26000 1.35092 1.44036 1.63777 1.72528 1.75723 1.80947 22.36363 22.47367 22.49012 22.51505 22.56855 22.61738 22.62548 22.64939 22.68420 41.48625 41.50265 41.56016 41.57469 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 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4.313375 5.510805 2.901145 6.724416 2.163147 5.097772 4.453214 7.925173 1.105655 5.781961 5.568675 3.047284 2.959510 7.138036 2.555084 8.746338 7.785443 8.377813 0.000000 6.653004 2.708785 5.189236 5.000140 4.537725 5.859581 3.549840 6.934324 2.174516 5.335782 4.051277 8.318962 1.102696 5.974510 6.235749 4.075419 3.741250 7.077319 2.520920 9.053285 8.407602 8.746285 1.788614 0.000000 6.329423 2.714719 5.372500 4.659312 3.954698 4.940854 2.849834 6.269666 2.176704 5.154468 3.700728 7.529590 1.104082 4.876554 5.178271 3.545980 2.514239 6.502145 3.107320 8.407573 7.578466 7.785367 1.794232 1.791575 0.000000 1.5006975 0.5584283 0.5148833 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4971 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.82D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.917521439431 -650.016856027830 -0.099334588399 -650.098215191957 -0.081359164126 -649.591397740831 0.506817451126 -650.218465999429 -0.627068258598 -650.255173116825 -0.036707117396 -650.256081240705 -0.000908123880 -650.256134524079 -0.000053283375 -650.256140745039 -0.000006220960 -650.256198467699 -0.000057722660 -650.256197826603 0.000000641096 -650.256198714426 -0.000000887823 -650.256198721026 -0.000000006600 -650.256198724337 -0.000000003311 -650.256198724429 -0.000000000092 -650.256198724457 -0.000000000028 -650.256198724469 -0.000000000012 -650.256198724 17 6.483672659105e+02 -3.250206807752e+03 1.086834619806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16277008e-04 3.48130074e-04 2.26840207e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013032065 -0.026222871 -0.017738020 0.013041960 0.026177190 -0.017696595 0.011450116 -0.027886443 -0.016119453 -0.011523110 0.027990722 -0.016196311 0.000123151 -0.000044843 0.032341421 -0.001117107 0.014760086 0.004735782 0.000969741 -0.014819919 0.004708599 -0.025343730 0.029059664 0.019932856 0.025457017 -0.028994013 0.019878064 0.006737772 0.005943071 -0.006153331 -0.006733362 -0.006058999 -0.006061154 -0.006016775 -0.005619692 -0.004628266 0.005937753 0.005559749 -0.004612126 0.001816336 0.004393401 0.000248381 -0.000498392 -0.003787976 0.003502634 -0.001801105 -0.004312434 0.000216626 0.000496961 0.003825662 0.003564452 0.001977690 0.004489390 -0.004266723 -0.001961227 -0.004488826 -0.004277873 -0.005342368 0.001252551 -0.003254112 0.002057663 -0.004161856 0.004969661 -0.000181261 0.005717634 0.002615572 0.000180464 -0.005676939 0.002601815 0.005367296 -0.001238936 -0.003279196 -0.002063420 0.004144627 0.004967294 0.032341421 0.012020167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -650.272954423436 -650.274122202761 -0.001167779325 -650.274061372705 0.000060830056 -650.274141090490 -0.000079717785 -650.274141603651 -0.000000513161 -650.274072063655 0.000069539996 -650.274072139122 -0.000000075466 -650.274072214155 -0.000000075033 -650.274072253413 -0.000000039259 -650.274072268109 -0.000000014696 -650.274072270318 -0.000000002209 -650.274072270359 -0.000000000041 -650.274072270369 -0.000000000010 -650.274072270 13 6.473127769810e+02 -3.217345501227e+03 1.071267145955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816099 -18.816097 -18.774894 -18.774892 -10.042457 -10.042429 -9.979964 -9.979959 -9.965295 -9.934321 -9.934314 -9.907952 -9.907949 -1.023305 -1.014611 -0.955288 -0.951700 -0.782665 -0.735252 -0.718860 -0.658494 -0.613050 -0.582094 -0.572755 -0.536460 -0.508582 -0.492211 -0.448685 -0.443653 -0.420542 -0.417682 -0.409934 -0.396363 -0.386623 -0.379956 -0.370325 -0.366439 -0.364651 -0.354541 -0.354480 -0.344251 -0.333059 -0.316873 -0.310228 -0.309464 -0.265278 -0.264259 -0.242305 -0.235277 -0.076427 -0.044540 0.024350 0.042270 0.056985 0.065566 0.078734 0.094249 0.097170 0.098328 0.104333 0.118720 0.126788 0.134791 0.144369 0.154410 0.158228 0.163766 0.173422 0.175714 0.185046 0.189246 0.197263 0.207799 0.226523 0.239854 0.243911 0.244549 0.261189 0.263559 0.279349 0.292847 0.303173 0.313162 0.318191 0.326537 0.331052 0.333244 0.347464 0.364482 0.367918 0.382130 0.399446 0.416300 0.420513 0.434195 0.456633 0.463853 0.492130 0.502353 0.510821 0.529293 0.546708 0.554777 0.593678 0.623974 0.716353 0.741495 0.765966 0.793741 0.818137 0.826589 0.844873 0.858503 0.862070 0.876164 0.888287 0.912330 0.929470 0.935815 0.936125 0.971568 1.023009 1.045002 1.061060 1.065466 1.071663 1.074659 1.079991 1.112136 1.117524 1.133456 1.205156 1.207283 1.218175 1.253220 1.322830 1.454747 1.625698 1.704368 1.723273 1.803693 22.350185 22.463496 22.479625 22.513064 22.561295 22.608316 22.619036 22.627555 22.665940 41.480217 41.493906 41.545301 41.579034 29.115164 29.115670 29.116519 29.116887 15.954318 15.957368 15.959315 15.959853 15.955938 15.955354 15.956064 15.955780 15.956028 2.415315 2.523855 2.701586 2.754658 1.606986 1.604201 1.558408 1.443744 1.597008 1.822618 1.443659 1.546856 1.726101 1.362911 1.177292 1.434479 1.460634 1.553138 2.023699 1.296594 1.749571 1.445569 1.538826 1.460825 1.519474 1.562891 1.432129 1.316255 1.433307 1.603825 1.957392 2.106062 2.359514 2.291604 2.385324 2.365818 2.324920 2.413746 2.160255 2.188633 1.516692 1.230491 1.586983 1.578598 1.401451 1.203283 1.318969 1.039473 1.073910 1.188541 1.640507 1.642273 1.051762 1.154360 1.111338 1.682818 1.877158 1.180891 1.376869 1.172201 1.408463 2.078860 1.571450 1.726523 1.561597 1.689672 1.947142 1.531304 1.495756 1.541873 2.275068 2.246558 1.945219 1.994131 1.800434 2.155577 2.210515 2.319216 2.325516 2.041976 2.216466 2.057684 2.804150 2.149073 2.552455 1.722632 2.263846 1.730801 2.331598 2.145131 2.473334 2.038243 2.393455 2.657542 2.682180 2.664255 2.502835 2.910873 2.845313 2.916390 2.722646 2.716199 2.902224 2.873383 2.958576 2.826106 2.948461 2.856131 2.982013 2.932270 2.657878 2.689416 2.743993 2.648946 2.606432 2.856960 2.745512 2.867997 2.804279 3.106008 2.779043 2.773117 2.873658 3.271299 4.788701 5.168007 5.253154 5.491435 57.404016 57.411515 57.400233 57.415814 57.413199 57.396911 57.382817 57.378665 57.379666 105.850074 105.847515 105.840236 105.836802 6.473127769810D+02 PT790.200S 2017-04-27T13:06:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.172029 -0.172039 -0.189612 -0.189534 0.043965 -0.553024 -0.552835 -0.027003 -0.027065 0.164786 0.164765 -0.717588 -0.717553 0.265610 0.237094 0.265566 0.237114 0.274608 0.274594 0.245792 0.223635 0.225668 0.225635 0.245810 0.223636 0.00000 -10.04243 -9.97996 -9.97996 -9.96529 -9.93432 -9.93431 -9.90795 -9.90795 -1.02331 -1.01461 -0.95529 -0.95170 -0.78267 -0.73525 -0.71886 -0.65849 -0.61305 -0.58209 -0.57275 -0.53646 -0.50858 -0.49221 -0.44868 -0.44365 -0.42054 -0.41768 -0.40993 -0.39636 -0.38662 -0.37996 -0.37033 -0.36644 -0.36465 -0.35454 -0.35448 -0.34425 -0.33306 -0.31687 -0.31023 -0.30946 -0.26528 -0.26426 -0.24231 -0.23528 -0.07643 -0.04454 0.02435 0.04227 0.05699 0.06557 0.07873 0.09425 0.09717 0.09833 0.10433 0.11872 0.12679 0.13479 0.14437 0.15441 0.15823 0.16377 0.17342 0.17571 0.18505 0.18925 0.19726 0.20780 0.22652 0.23985 0.24391 0.24455 0.26119 0.26356 0.27935 0.29285 0.30317 0.31316 0.31819 0.32654 0.33105 0.33324 0.34746 0.36448 0.36792 0.38213 0.39945 0.41630 0.42051 0.43419 0.45663 0.46385 0.49213 0.50235 0.51082 0.52929 0.54671 0.55478 0.59368 0.62397 0.71635 0.74150 0.76597 0.79374 0.81814 0.82659 0.84487 0.85850 0.86207 0.87616 0.88829 0.91233 0.92947 0.93582 0.93613 0.97157 1.02301 1.04500 1.06106 1.06547 1.07166 1.07466 1.07999 1.11214 1.11752 1.13346 1.20516 1.20728 1.21818 1.25322 1.32283 1.45475 1.62570 1.70437 1.72327 1.80369 22.35018 22.46350 22.47963 22.51306 22.56129 22.60832 22.61904 22.62756 22.66594 41.48022 41.49391 41.54530 41.57903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85917 0.96034 0.89715 1.07377 1.10684 1.21327 0.24458 0.30134 0.41780 1.13247 0.85917 0.96034 0.89715 1.07377 1.10681 1.21331 0.24457 0.30131 0.41784 1.13254 0.85912 0.97895 0.85190 1.24450 1.06130 1.06865 0.40635 0.26768 0.33527 1.13254 0.85912 0.97895 0.85190 1.24448 1.06132 1.06865 0.40633 0.26766 0.33531 1.17431 0.81393 0.72560 0.56469 0.89216 0.86233 0.85388 0.00945 0.00255 0.05746 1.17426 0.81414 0.72392 0.67654 0.84111 0.93945 0.89665 0.06250 0.26846 0.14157 1.17426 0.81414 0.72392 0.67654 0.84111 0.93945 0.89666 0.06250 0.26845 0.14159 1.17451 0.81401 0.75107 0.55952 0.90280 0.76210 0.85942 0.01394 0.06288 0.11743 1.17451 0.81401 0.75107 0.55952 0.90279 0.76204 0.85949 0.01394 0.06285 0.11747 1.17463 0.81388 0.80180 0.24578 0.80180 0.84211 0.79464 0.09480 0.09405 0.14936 1.17463 0.81388 0.80180 0.24578 0.80179 0.84215 0.79461 0.09480 0.09403 0.14938 1.17421 0.81432 0.72673 0.69081 0.87642 0.92866 0.92034 0.14658 0.21018 0.21417 1.17421 0.81432 0.72673 0.69081 0.87642 0.92866 0.92034 0.14657 0.21018 0.21418 0.50966 0.22978 0.51092 0.25801 0.50966 0.22977 0.51092 0.25801 0.51362 0.20696 0.51362 0.20697 0.50785 0.24554 0.50821 0.26745 0.50666 0.27257 0.50666 0.27257 0.50785 0.24554 0.50821 0.26745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.206733 -0.206734 -0.206259 -0.206261 0.043641 -0.538613 -0.538619 -0.017684 -0.017685 0.187144 0.187143 -0.702434 -0.702433 0.260560 0.231073 0.260562 0.231073 0.279420 0.279416 0.246601 0.224346 0.220763 0.220764 0.246602 0.224345 0.00000 1.41129025e-04 -2.51503939e-04 2.25307668e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.0006 5.7267 5.7267 -66.4341 -87.6279 -77.8262 -8.7124 -0.0011 -0.0002 10.8620 -10.3318 -0.5301 -8.7124 -0.0011 -0.0002 -0.0152 -0.0251 -20.2251 -0.0090 -0.0065 5.5700 -0.0074 -0.0013 12.7518 4.9020 -1998.0737 -606.7376 -419.3370 -15.9391 0.0412 23.5070 -0.0088 0.0498 -0.0159 -450.2503 -425.2001 -175.2504 -0.0007 0.0182 7.6147 0 -650.2740723 4.687E-9 2.753E-4 8.0755943,-7.6814743,-0.39412,-6.4774564,-0.0008284,-0.0001423 C01 [X(C9H12O4)] 0.0001411 -0.0002515 2.2530767 @ 0.000952567 0.000048956 0.000214620 -0.000953341 -0.000047887 0.000215990 0.000131398 -0.000016783 0.000040509 -0.000130718 0.000014071 0.000043417 -0.000005370 0.000004379 -0.000438926 0.000026395 -0.000201344 -0.000376766 -0.000018596 0.000197614 -0.000377054 0.000212098 -0.000060575 0.000087628 -0.000215212 0.000059730 0.000088652 -0.001120502 0.000191561 -0.000064524 0.001121724 -0.000191107 -0.000069325 0.000082646 0.000349714 0.000136406 -0.000081336 -0.000348496 0.000137285 -0.000045852 0.000006983 0.000206810 -0.000004755 0.000010794 0.000061118 0.000045180 -0.000006663 0.000206942 0.000004195 -0.000010448 0.000061484 -0.000125183 -0.000006013 0.000001670 0.000125247 0.000006674 0.000001545 -0.000039124 -0.000072307 -0.000024181 -0.000071874 -0.000059386 -0.000005921 -0.000005874 -0.000040039 -0.000058296 0.000005763 0.000039618 -0.000058477 0.000039043 0.000071850 -0.000024310 0.000071480 0.000059103 -0.000006297 172.09389999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000018274 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17801.inp" -scrdir="/scratch/" chk=000018274-Freq.chk nprocshared=8 mem=31GB #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 000018274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001100 0.000286 0.020153 0.007013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.046836e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.4915402358 154 360 154 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.408027 0.000000 2.323510 3.613469 0.000000 3.613468 2.323510 4.066884 0.000000 2.415838 2.415834 2.511703 2.511713 0.000000 2.416235 3.698060 3.619388 2.977447 1.544269 0.000000 3.698054 2.416242 2.977442 3.619391 1.544253 2.669890 0.000000 1.519009 4.524334 3.581267 3.242837 2.437220 1.549820 3.854369 0.000000 4.524353 1.519006 3.242865 3.581269 2.437217 3.854379 1.549829 4.858651 0.000000 1.396097 3.312724 1.242687 3.248848 1.558417 2.425994 2.563533 2.388067 3.212483 0.000000 3.312725 1.396098 3.248853 1.242690 1.558415 2.563530 2.425990 3.212459 2.388069 2.528156 0.000000 2.459426 6.005907 4.680539 4.693510 3.786112 2.606742 5.024763 1.522908 6.211472 3.601662 4.710917 0.000000 6.005918 2.459421 4.693547 4.680523 3.786097 5.024752 2.606749 6.211454 1.522906 4.710940 3.601648 7.518689 0.000000 3.353793 3.788314 4.553417 2.799069 2.213491 1.101841 3.180438 2.203099 4.200382 3.370024 2.665045 3.127810 5.177819 0.000000 2.891453 4.424617 3.973790 4.048072 2.184704 1.105891 2.796284 2.190231 4.237936 2.909233 3.482906 2.694343 5.282358 1.798974 0.000000 3.788314 3.353787 2.799052 4.553418 2.213482 3.180456 1.101841 4.200395 2.203096 2.665049 3.370019 5.177865 3.127818 3.904546 3.003840 0.000000 4.424609 2.891478 4.048065 3.973809 2.184699 2.796285 1.105891 4.237928 2.190234 3.482908 2.909242 5.282364 2.694334 3.003821 2.749019 1.798973 0.000000 2.104192 4.472721 4.035064 2.700108 2.867201 2.193264 4.391988 1.103694 5.135582 2.896084 3.085410 2.191834 6.479092 2.432187 3.084937 4.920068 4.773874 0.000000 4.472772 2.104193 2.700165 4.035089 2.867216 4.392018 2.193269 5.135613 1.103694 3.085461 2.896110 6.479142 2.191831 4.920079 4.773894 2.432170 3.084932 5.424167 0.000000 2.708810 6.652988 5.000177 5.189181 4.537743 3.549834 5.859600 2.174519 6.934350 4.051303 5.335755 1.102697 8.318971 4.075407 3.741262 5.974569 6.235760 2.520907 7.077384 0.000000 2.714703 6.329435 4.659328 5.372480 3.954725 2.849840 4.940889 2.176702 6.269709 3.700745 5.154464 1.104081 7.529624 3.545983 2.514260 4.876625 5.178302 3.107319 6.502213 1.791578 0.000000 3.430142 6.417734 5.608778 4.943264 4.313369 2.901118 5.510788 2.163144 6.724403 4.453214 5.097729 1.105656 7.925133 3.047252 2.959504 5.781982 5.568652 2.555096 7.138057 1.788614 1.794233 0.000000 6.417768 3.430140 4.943316 5.608776 4.313374 5.510804 2.901145 6.724416 2.163147 5.097772 4.453214 7.925173 1.105656 5.781961 5.568675 3.047284 2.959510 7.138035 2.555083 8.746338 7.785443 8.377814 0.000000 6.653004 2.708784 5.189236 5.000139 4.537725 5.859580 3.549840 6.934324 2.174516 5.335782 4.051276 8.318962 1.102696 5.974510 6.235749 4.075419 3.741250 7.077319 2.520919 9.053285 8.407602 8.746285 1.788614 0.000000 6.329423 2.714719 5.372499 4.659312 3.954698 4.940854 2.849834 6.269666 2.176704 5.154468 3.700728 7.529590 1.104082 4.876555 5.178272 3.545980 2.514239 6.502145 3.107320 8.407573 7.578466 7.785367 1.794232 1.791575 0.000000 C9H12O4 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 0 172.09389999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:25OOO1O1CCCCCC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;s1s3s5;s2s4s5;s8;s9;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5006977 0.5584284 0.5148833 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4971 LenP2D= 17303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.82D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.941592367974 -650.029888309925 -0.088295941950 -650.103427731837 -0.073539421912 -649.569235916479 0.534191815357 -650.238035514822 -0.668799598343 -650.272867479678 -0.034831964856 -650.274062860228 -0.001195380549 -650.274136549386 -0.000073689158 -650.274145622786 -0.000009073400 -650.274004972505 0.000140650282 -650.274005106761 -0.000000134256 -650.274005064878 0.000000041883 -650.274005189588 -0.000000124710 -650.274005199708 -0.000000010120 -650.274005200147 -0.000000000439 -650.274005200206 -0.000000000058 -650.274005200217 -0.000000000011 -650.274005200221 -0.000000000004 -650.274005200 18 6.473130821739e+02 -3.217346120088e+03 1.071267492478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.45D+02 5.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 9.83D+01 2.54D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.32D-01 5.87D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 9.54D-05 1.00D-03. 44 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 9.97D-09 8.31D-06. 6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 2.04D-12 1.52D-07. 3 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 5.85D-16 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.868 -11.341 95.445 -0.004 0.002 84.477 201.276 -35.024 187.492 -0.008 0.007 144.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT753.400S 2017-04-27T13:08:46.000+02:00 -18.81609 -18.81609 -18.77488 -18.77488 -10.04244 -10.04242 -9.97996 -9.97996 -9.96529 -9.93432 -9.93431 -9.90795 -9.90795 -1.02330 -1.01460 -0.95528 -0.95169 -0.78266 -0.73525 -0.71886 -0.65849 -0.61305 -0.58209 -0.57275 -0.53645 -0.50858 -0.49221 -0.44868 -0.44365 -0.42054 -0.41768 -0.40993 -0.39636 -0.38662 -0.37995 -0.37032 -0.36644 -0.36465 -0.35454 -0.35448 -0.34425 -0.33306 -0.31687 -0.31022 -0.30946 -0.26527 -0.26425 -0.24230 -0.23527 -0.07642 -0.04453 0.02436 0.04227 0.05700 0.06557 0.07874 0.09425 0.09717 0.09834 0.10434 0.11872 0.12678 0.13479 0.14437 0.15441 0.15823 0.16377 0.17342 0.17571 0.18505 0.18924 0.19726 0.20780 0.22655 0.23986 0.24390 0.24456 0.26119 0.26356 0.27938 0.29287 0.30317 0.31316 0.31819 0.32655 0.33105 0.33325 0.34747 0.36451 0.36793 0.38214 0.39944 0.41631 0.42051 0.43421 0.45664 0.46386 0.49213 0.50239 0.51084 0.52931 0.54674 0.55481 0.59367 0.62401 0.71637 0.74151 0.76598 0.79375 0.81815 0.82661 0.84489 0.85850 0.86209 0.87618 0.88830 0.91235 0.92948 0.93582 0.93612 0.97157 1.02301 1.04501 1.06106 1.06547 1.07166 1.07466 1.07999 1.11214 1.11752 1.13346 1.20516 1.20729 1.21817 1.25322 1.32283 1.45475 1.62569 1.70437 1.72328 1.80370 22.35020 22.46350 22.47963 22.51307 22.56130 22.60832 22.61904 22.62756 22.66595 41.48023 41.49392 41.54531 41.57904 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.206773 -0.206774 -0.206287 -0.206290 0.044108 -0.538941 -0.538948 -0.017535 -0.017536 0.187123 0.187122 -0.702472 -0.702471 0.260598 0.231118 0.260599 0.231118 0.279386 0.279383 0.246609 0.224356 0.220771 0.220772 0.246610 0.224354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.206773 -0.206774 -0.206287 -0.206290 0.044108 -0.047225 -0.047230 0.261851 0.261846 0.187123 0.187122 -0.010736 -0.010735 0.00000 1.55425998e-04 -2.48342148e-04 2.25311364e+00 1.30867802e+02 -1.13414601e+01 9.54454192e+01 -4.25346146e-03 2.02112715e-03 8.44769381e+01 -26.0875 -15.9553 -0.0007 -0.0006 0.0005 5.5655 65.6287 67.3497 119.2394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.5934 66.9250 119.2285 122.6506 142.1196 204.5092 209.0134 241.7531 244.6938 267.7669 298.6203 360.3404 440.5402 461.7591 479.9643 506.2043 583.0362 593.6293 630.4329 657.0069 672.1948 758.0637 774.2016 833.0722 843.6833 898.8814 911.4920 918.1930 950.7581 1001.9677 1037.1517 1039.5104 1059.8003 1082.7162 1125.1496 1145.5187 1147.3663 1157.7108 1185.6536 1197.5151 1236.1312 1290.7678 1295.8012 1315.4405 1316.7554 1355.3929 1359.8917 1395.7269 1395.7696 1452.4669 1452.7766 1461.3422 1461.7551 1477.5547 1477.7547 1674.0757 1687.6647 2992.9651 2993.0667 3010.3979 3013.5754 3050.5869 3050.7174 3088.4460 3088.5814 3094.9149 3095.9252 3107.7248 3107.7682 4.2190 3.4025 4.8002 5.2154 7.0563 1.1063 1.0901 3.7831 3.2278 2.3212 3.2022 4.1582 2.4745 2.9249 3.7955 6.1294 3.8949 5.0507 8.0394 6.6881 5.2530 7.6187 3.5318 4.9597 2.9171 2.7286 2.1600 1.4253 1.5997 3.4100 1.6855 4.3824 2.0460 4.3946 2.3095 2.0648 2.0815 2.6621 2.7852 1.4530 1.4326 1.7219 1.4130 1.2675 1.2082 1.5159 1.5291 1.2545 1.2525 1.0880 1.0911 1.0519 1.0519 1.0493 1.0500 12.6372 12.0814 1.0365 1.0365 1.0635 1.0631 1.0871 1.0870 1.0997 1.0994 1.1012 1.1007 1.1004 1.1004 0.0107 0.0090 0.0402 0.0462 0.0840 0.0273 0.0281 0.1303 0.1139 0.0981 0.1682 0.3181 0.2829 0.3674 0.5152 0.9254 0.7801 1.0487 1.8826 1.7010 1.3984 2.5795 1.2473 2.0280 1.2234 1.2990 1.0573 0.7080 0.8520 2.0170 1.0682 2.7901 1.3540 3.0353 1.7226 1.5963 1.6144 2.1022 2.3068 1.2277 1.2897 1.6902 1.3979 1.2922 1.2342 1.6408 1.6660 1.4398 1.4377 1.3524 1.3568 1.3235 1.3242 1.3497 1.3510 20.8666 20.2739 5.4704 5.4707 5.6784 5.6886 5.9605 5.9607 6.1803 6.1793 6.2146 6.2160 6.2616 6.2621 3.0771 4.3694 0.4966 0.1185 5.7696 0.1794 0.0006 0.5278 3.3660 2.3181 8.2532 0.4156 3.5512 0.0236 7.5416 1.9881 6.4546 0.1974 11.2709 1.5745 11.0420 0.6299 5.4032 21.3574 32.5805 34.9720 4.1400 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