Gaussian 09 GINC-KIMIK2069 CBGUSER 000138748 EM64L-G09RevD.01 12-Jul-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 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11020.inp" -scrdir="/scratch/" chk=000138748.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138748 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 4 6 5 13 11 5 7 8 11 14 15 9 16 10 17 10 18 19 12 20 21 22 23 24 25 1.3621 1.4461 1.3621 1.4461 1.2302 1.395 1.395 1.3949 1.5138 1.0967 1.0925 1.3948 1.0832 1.3949 1.0847 1.3949 1.0862 1.0861 1.5056 1.0935 1.0926 1.0928 1.0946 1.0945 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 5 2 2 4 1 1 1 11 11 14 4 4 9 5 5 10 7 7 10 8 8 9 3 3 6 11 11 11 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 13 5 7 7 4 8 8 11 14 15 14 15 15 9 16 16 10 17 17 10 18 18 9 19 19 6 12 12 20 21 22 21 22 22 23 24 25 24 25 25 119.2044 119.2125 120.5576 119.4509 119.9915 120.5404 119.4607 119.9989 110.6813 105.2166 114.4294 106.1065 113.7016 105.852 120.0093 124.4863 115.4805 119.9991 123.4427 116.5582 119.9935 120.0841 119.9212 120.0077 120.0559 119.9363 122.4147 121.2962 116.2891 109.7314 109.5854 109.5325 108.8667 108.8835 110.2247 110.8285 110.8258 107.0905 112.2677 107.7997 107.7949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 13 13 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 1 1 14 14 15 15 4 4 16 16 5 5 17 17 7 7 18 18 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 4 4 6 6 6 5 5 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 7 11 14 15 4 8 23 24 25 2 8 2 8 9 16 9 16 10 17 10 17 3 12 3 12 3 12 10 18 10 18 9 19 9 19 8 19 8 19 20 21 22 20 21 22 179.983 -0.0099 89.0801 -156.7159 -40.9644 -179.9984 0.0521 62.6385 -62.7051 179.9703 0.0597 -179.991 -179.9475 0.0018 179.9927 -1.8692 -0.0002 178.1379 179.9494 -0.0149 -0.0004 -179.9647 0.5762 -179.4432 -113.0654 66.9153 131.0048 -49.0145 -0.0028 179.5927 -178.3028 1.2927 -0.0026 -179.8962 179.9641 0.0706 0.0042 179.8979 -179.592 0.3017 0.3379 119.8264 -119.1387 -179.643 -60.1545 60.8804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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= 4885 LenP2D= 16692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.78D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00260 0.00487 0.00933 0.01833 0.02031 0.02154 0.02156 0.02156 0.02158 0.02160 0.02165 0.02200 0.02362 0.02743 0.03302 0.06043 0.06577 0.07142 0.07471 0.09837 0.10614 0.11971 0.14179 0.15245 0.15520 0.15701 0.15961 0.16002 0.16005 0.16028 0.16087 0.16270 0.16530 0.18874 0.21999 0.23181 0.23570 0.24343 0.24523 0.24974 0.25152 0.27611 0.30284 0.32118 0.33016 0.34070 0.34169 0.34294 0.34362 0.34399 0.34646 0.34866 0.35254 0.35289 0.35362 0.36107 0.37053 0.38831 0.39266 0.41507 0.42417 0.45849 0.46345 0.48169 0.50926 0.52541 0.58970 0.98651 RFO step: Lambda=-2.84059181D-08. 1 2 3 0.00150780 0.00000171 0.00000000 0.00000104 0.00000003 0.00000003 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 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 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 2.65770 2.73599 2.64555 2.76584 2.36732 2.70425 2.66403 2.66984 2.91411 2.09085 2.10216 2.67650 2.06790 2.67620 2.06740 2.65929 2.06906 2.06931 2.88488 2.08164 2.08740 2.09347 2.09401 2.09335 2.07830 2.06519 2.04397 2.01128 2.18301 2.08879 2.02029 2.17888 2.08401 2.00818 1.82780 1.95662 1.88108 1.90885 1.87348 2.10265 2.10271 2.07750 2.10277 2.09557 2.08485 2.09356 2.08644 2.10314 2.09458 2.08708 2.10151 2.14240 2.14167 1.99912 1.91686 1.96039 1.90736 1.91920 1.88142 1.87653 1.94617 1.94390 1.83104 1.91157 1.91455 1.91510 3.07694 -0.04867 1.35901 -2.86251 -0.83678 3.10384 -0.04116 1.09289 -1.04837 -3.11908 0.01303 -3.12536 3.13957 0.00118 3.12128 -0.04803 -0.00367 3.11020 -3.13580 0.00482 0.00228 -3.14029 0.03173 -3.10862 -1.99979 1.14305 2.25196 -0.88839 0.00270 3.13429 -3.11157 0.02003 -0.00327 -3.13972 3.13929 0.00284 0.00078 3.13718 -3.13071 0.00569 0.46508 2.60673 -1.59544 -2.67775 -0.53610 1.54491 0.00002 0.00000 -0.00001 -0.00002 0.00008 0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00003 -0.00003 -0.00002 -0.00008 -0.00001 -0.00002 -0.00014 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00008 0.00002 -0.00002 -0.00007 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00008 0.00005 0.00001 -0.00003 0.00002 0.00005 0.00005 0.00003 0.00001 -0.00006 -0.00010 -0.00006 0.00007 -0.00001 -0.00004 0.00009 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00010 -0.00002 -0.00008 -0.00004 0.00006 0.00006 -0.00005 -0.00012 0.00009 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00089 -0.00111 0.00109 0.00116 0.00109 0.00003 0.00001 -0.00003 -0.00010 -0.00007 -0.00008 -0.00006 0.00013 0.00014 0.00009 -0.00008 -0.00014 -0.00031 -0.00003 -0.00005 -0.00005 -0.00007 -0.00078 -0.00067 -0.00088 -0.00077 -0.00075 -0.00063 0.00004 0.00001 0.00020 0.00018 -0.00006 -0.00002 -0.00004 -0.00001 0.00006 0.00003 0.00009 0.00005 0.00191 0.00185 0.00204 0.00179 0.00174 0.00193 0.00002 0.00001 0.00000 -0.00002 0.00006 0.00006 0.00001 0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00002 0.00003 0.00005 0.00001 0.00000 0.00002 0.00001 0.00001 0.00004 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00005 0.00004 0.00000 -0.00012 -0.00003 0.00007 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00006 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00005 0.00003 0.00003 0.00002 -0.00049 -0.00029 0.00011 0.00001 0.00012 0.00073 0.00083 -0.00061 -0.00062 -0.00060 0.00026 0.00017 0.00007 -0.00003 -0.00023 -0.00025 -0.00001 -0.00004 -0.00007 -0.00003 0.00004 0.00007 -0.00050 -0.00057 -0.00049 -0.00056 -0.00049 -0.00056 0.00005 0.00004 0.00007 0.00006 0.00000 -0.00007 -0.00004 -0.00011 -0.00004 0.00003 -0.00003 0.00004 0.00063 0.00064 0.00067 0.00070 0.00071 0.00074 0.00003 -0.00010 0.00002 -0.00005 0.00004 -0.00002 0.00001 -0.00001 -0.00012 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00009 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00010 0.00009 0.00003 -0.00011 -0.00009 -0.00003 -0.00008 0.00008 -0.00001 -0.00006 0.00012 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00014 0.00001 -0.00014 -0.00007 0.00007 0.00005 -0.00003 -0.00013 0.00011 0.00000 -0.00002 -0.00004 0.00007 0.00000 -0.00001 -0.00138 -0.00140 0.00120 0.00117 0.00121 0.00076 0.00085 -0.00064 -0.00072 -0.00067 0.00018 0.00010 0.00020 0.00012 -0.00014 -0.00033 -0.00015 -0.00035 -0.00010 -0.00008 -0.00001 0.00000 -0.00128 -0.00124 -0.00138 -0.00133 -0.00124 -0.00120 0.00008 0.00005 0.00027 0.00024 -0.00006 -0.00010 -0.00008 -0.00011 0.00003 0.00006 0.00006 0.00009 0.00254 0.00249 0.00271 0.00250 0.00245 0.00267 2.65773 2.73590 2.64557 2.76579 2.36736 2.70423 2.66404 2.66983 2.91399 2.09086 2.10221 2.67651 2.06789 2.67622 2.06739 2.65931 2.06906 2.06932 2.88497 2.08166 2.08740 2.09344 2.09401 2.09336 2.07832 2.06524 2.04393 2.01126 2.18297 2.08884 2.02027 2.17888 2.08403 2.00828 1.82788 1.95665 1.88097 1.90876 1.87345 2.10257 2.10279 2.07749 2.10271 2.09569 2.08479 2.09359 2.08644 2.10311 2.09462 2.08706 2.10149 2.14253 2.14168 1.99897 1.91678 1.96046 1.90741 1.91916 1.88129 1.87664 1.94617 1.94388 1.83099 1.91164 1.91455 1.91509 3.07556 -0.05007 1.36020 -2.86134 -0.83557 3.10460 -0.04031 1.09224 -1.04909 -3.11974 0.01321 -3.12526 3.13977 0.00130 3.12115 -0.04836 -0.00382 3.10985 -3.13590 0.00473 0.00227 -3.14029 0.03045 -3.10986 -2.00116 1.14171 2.25072 -0.88959 0.00278 3.13434 -3.11129 0.02027 -0.00333 -3.13982 3.13922 0.00273 0.00081 3.13725 -3.13066 0.00578 0.46762 2.60922 -1.59273 -2.67526 -0.53365 1.54758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.005784 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.433687e-08 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 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 4 6 5 13 11 5 7 8 11 14 15 9 16 10 17 10 18 19 12 20 21 22 23 24 25 1.4064 1.4478 1.4 1.4636 1.2527 1.431 1.4097 1.4128 1.5421 1.1064 1.1124 1.4163 1.0943 1.4162 1.094 1.4072 1.0949 1.095 1.5266 1.1016 1.1046 1.1078 1.1081 1.1078 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 1 1 5 2 2 4 1 1 1 11 11 14 4 4 9 5 5 10 7 7 10 8 8 9 3 3 6 11 11 11 20 20 21 2 2 2 23 23 24 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 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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 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 6 6 4 4 4 13 13 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 1 1 14 14 15 15 4 4 16 16 5 5 17 17 7 7 18 18 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 4 4 6 6 6 5 5 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 5 7 11 14 15 4 8 23 24 25 2 8 2 8 9 16 9 16 10 17 10 17 3 12 3 12 3 12 10 18 10 18 9 19 9 19 8 19 8 19 20 21 22 20 21 176.2959 -2.7885 77.8654 -164.01 -47.944 177.8367 -2.3581 62.6178 -60.0672 -178.71 0.7466 -179.0698 179.8842 0.0678 178.8364 -2.7521 -0.2104 178.2012 -179.6681 0.2759 0.1304 -179.9255 1.818 -178.1108 -114.5793 65.4919 129.0277 -50.9011 0.1547 179.5817 -178.2796 1.1474 -0.1875 -179.8926 179.8682 0.163 0.0447 179.7474 -179.3767 0.326 26.6473 149.3547 -91.412 -153.4238 -30.7165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779612 0.000000 2.702400 4.682543 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0.16330 0.02486 0.20455 -0.11299 0.00617 0.00014 0.01903 0.00573 0.00471 -0.00004 -0.00038 -0.00221 -0.00417 0.00277 -0.00049 0.01047 0.00153 -0.00014 0.00027 -0.00008 0.00018 0.00004 0.00018 0.00042 0.00228 0.00008 0.00079 -0.00044 0.00099 0.00168 -0.00153 -0.00786 -0.00393 -0.00658 -0.00216 0.00262 0.00109 -0.00067 0.01101 0.00364 -0.02339 -0.02018 -0.02477 0.02165 -0.00026 -0.00160 0.01994 0.00008 0.01488 -0.03617 0.03083 -0.08023 -0.13309 -0.01442 -0.00806 0.09547 -0.01539 -0.01370 0.00193 0.04005 0.00883 0.09946 0.00216 0.00101 -0.00022 -0.00926 0.00218 0.00056 0.05847 0.01624 -0.03777 -0.32535 0.43627 0.24949 0.33624 -0.16928 0.14305 0.06758 0.00815 1.14758 -0.46294 -1.14278 -0.69887 -0.01957 -0.34568 0.12866 0.05602 0.03558 0.00995 0.23311 0.18750 0.37659 0.60610 -0.07857 0.20014 -0.43904 0.47158 0.37663 0.67801 0.85815 -0.27365 0.31220 -0.00348 0.56557 0.37963 -0.39819 0.72190 0.39830 -0.65402 -0.44220 0.63938 -0.13177 -1.00579 0.09480 -0.10001 -0.06957 -0.46576 0.66593 0.14072 0.59861 0.74438 -0.44991 -0.63296 0.29298 0.23817 0.48040 -0.20813 0.03426 0.04065 -0.14334 0.40488 0.91403 -1.30842 -0.56706 -0.27597 -0.22084 -0.07122 -0.09638 -0.54125 0.03546 0.19173 1.31565 -0.03452 0.10311 0.76504 0.23847 -1.92998 -0.02802 1.06526 0.75953 0.18228 -1.05859 -0.66913 0.91387 -0.03210 0.06435 -0.35723 0.27363 -0.04743 -0.00074 -0.10542 -0.05332 -0.03451 0.00943 0.00291 0.03759 0.02065 -0.06411 0.00568 -0.01822 0.00452 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13222 0.85945 0.93946 0.89080 0.98275 1.19291 1.29148 0.14837 0.35486 0.43274 1.13221 0.85948 0.93831 0.88363 1.08762 1.08151 1.29902 0.24159 0.25937 0.45796 1.13253 0.85913 0.98052 0.85437 1.29696 0.96379 1.11529 0.39508 0.32877 0.23769 1.17430 0.81396 0.77587 0.22831 0.85658 0.88510 0.85348 -0.09609 0.01586 0.16841 1.17430 0.81393 0.77320 0.26946 0.94449 0.78795 0.86134 -0.04151 0.01943 0.18236 1.17431 0.81410 0.74709 0.62984 0.73911 0.96489 0.93401 0.05626 0.21484 0.14287 1.17426 0.81412 0.74894 0.49048 0.93533 0.91134 0.81954 0.14846 0.02395 0.27766 1.17427 0.81411 0.74874 0.50499 0.92497 0.92527 0.81244 0.15157 0.02047 0.27685 1.17435 0.81411 0.75078 0.52404 0.90910 0.93749 0.78621 0.01466 0.14418 0.23049 1.17435 0.81411 0.75096 0.52489 0.92104 0.92438 0.78719 0.07634 0.06158 0.23817 1.17462 0.81396 0.79930 0.30011 0.90711 0.68823 0.87434 0.05159 0.14067 0.03158 1.17416 0.81427 0.72902 0.69869 0.88475 0.92205 0.95467 0.14915 0.19092 0.24292 1.17431 0.81430 0.74964 0.67977 0.73631 0.95880 0.96056 0.07429 0.22557 0.17552 0.51216 0.22160 0.51409 0.25616 0.52214 0.25032 0.51964 0.22961 0.52121 0.25305 0.52108 0.25249 0.50714 0.22742 0.50906 0.25589 0.50882 0.25899 0.51686 0.26248 0.51653 0.25875 0.51607 0.23322 0.6313 1.3968 -2.2001 2.6814 -51.4604 -73.8980 -81.3426 6.7740 -10.3755 0.7498 17.4399 -4.9977 -12.4422 6.7740 -10.3755 0.7498 0.8615 3.6303 -4.3893 -12.3867 -19.4603 -7.1681 -1.8452 -3.8157 3.3167 5.4518 -2307.7736 -801.8829 -250.9356 21.6995 -28.0390 -3.1484 1.4547 7.2890 3.3188 -517.5903 -492.9260 -197.6955 20.1297 -13.7623 0.1555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639053 0.000000 2.845009 4.836965 0.000000 1.406396 2.397647 3.284556 0.000000 2.396252 1.399963 4.372695 1.431026 0.000000 1.447826 4.084489 2.457130 2.450819 3.728462 0.000000 2.498821 3.697534 3.429016 1.409743 2.456211 2.906646 0.000000 3.699515 2.493167 5.311546 2.455439 1.412818 4.903028 2.822710 0.000000 3.774353 4.233881 4.578146 2.453276 2.836663 4.321539 1.416343 2.445289 0.000000 4.237005 3.768938 5.400126 2.833878 2.455888 5.142425 2.444708 1.416183 1.407236 0.000000 2.523018 4.984236 1.252729 3.228106 4.522407 1.542082 3.338647 5.563507 4.664971 5.624376 0.000000 3.882025 6.448623 2.442685 4.588890 5.953607 2.581499 4.445036 6.939514 5.711225 6.839100 1.526613 0.000000 4.101947 1.463619 6.142401 3.734139 2.443275 5.546933 4.898416 2.878104 5.125777 4.293861 6.403203 7.886869 0.000000 2.033406 4.455973 3.112061 3.311710 4.411283 1.106431 3.959850 5.697451 5.363654 6.093392 2.155019 2.853900 5.874236 0.000000 2.132105 4.615660 3.210195 2.702878 4.046181 1.112416 2.750719 5.045529 4.092500 5.065940 2.180212 2.769308 6.058974 1.787574 0.000000 2.781200 4.575402 3.099528 2.179371 3.453361 2.605683 1.094287 3.916615 2.169750 3.428816 2.787074 3.613580 5.869772 3.689824 2.244839 0.000000 4.572440 2.768134 6.237685 3.450474 2.177549 5.866896 3.916692 1.094018 3.432037 2.173956 6.554123 7.968188 2.555666 6.582199 6.059597 5.010515 0.000000 4.667927 5.328271 5.086209 3.439953 3.931510 4.975783 2.175813 3.441395 1.094898 2.177882 5.145413 5.975999 6.199534 6.049326 4.598656 2.487366 4.340320 0.000000 5.331545 4.662701 6.369502 3.928892 3.443158 6.217722 3.440551 2.176177 2.177002 1.095033 6.644695 7.813474 4.942014 7.180084 6.090148 4.335550 2.494685 2.517214 0.000000 4.652896 7.103109 2.621880 5.367833 6.667629 3.478085 5.250066 7.644963 6.458654 7.557008 2.164435 1.101554 8.499479 3.660958 3.827967 4.455719 8.645539 6.694395 8.507639 0.000000 4.108508 6.727352 3.299870 5.010319 6.362270 2.690364 5.004748 7.443141 6.333834 7.432740 2.198101 1.104604 8.179937 2.577443 2.764769 4.202387 8.456373 6.645730 8.440205 1.806759 0.000000 4.332996 6.873806 2.976680 4.760300 6.173970 3.066127 4.286385 6.990646 5.411483 6.669758 2.162135 1.107815 8.310116 3.559671 2.888238 3.292406 8.062096 5.483469 7.567881 1.785125 1.784392 0.000000 4.646422 2.135242 6.901612 4.120682 2.779081 6.062279 5.145669 2.868581 5.189930 4.222939 7.052997 8.494153 1.108101 6.415408 6.403379 6.160834 2.342281 6.221052 4.734551 9.196694 8.744072 8.825346 0.000000 4.616147 2.133372 6.226721 4.085023 2.758817 6.049143 5.106809 2.862051 5.159860 4.207576 6.686475 8.205292 1.107753 6.484770 6.608530 6.108377 2.362662 6.187157 4.726499 8.728241 8.626421 8.601520 1.809836 0.000000 4.494160 2.044529 6.541686 4.441468 3.319130 5.892171 5.723238 3.950435 6.107311 5.361421 6.774081 8.233387 1.099790 6.027772 6.503611 6.618904 3.649441 7.194548 6.038934 8.800552 8.437333 8.774736 1.805236 1.805301 0.000000 1.3199476 0.4845085 0.3887094 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4877 LenP2D= 16620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.54D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.841342143992 -612.833397108253 0.007945035739 -613.025294030627 -0.191896922374 -613.055142584440 -0.029848553813 -613.091798830794 -0.036656246354 -613.094726848230 -0.002928017436 -613.094974569938 -0.000247721708 -613.095002084483 -0.000027514545 -613.095004442147 -0.000002357664 -613.095008790626 -0.000004348479 -613.095008957640 -0.000000167014 -613.095008951793 0.000000005847 -613.095009041246 -0.000000089453 -613.095009052064 -0.000000010818 -613.095009052329 -0.000000000265 -613.095009052353 -0.000000000024 -613.095009052348 0.000000000005 -613.095009052 17 6.110090056122e+02 -2.993841256931e+03 9.891866399290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48360651e-01 5.49533083e-01 -8.65599775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011081827 -0.032867557 -0.014938632 0.015058271 -0.035786625 -0.007269617 -0.015349370 -0.010447053 0.030708282 0.019862239 0.019878248 -0.001595965 -0.026233295 -0.000831702 0.006618193 -0.006275888 -0.016911600 -0.000849476 -0.006558673 0.016662593 0.004305157 -0.006341068 0.016614123 0.002809524 -0.003640366 0.011837589 0.001572604 -0.004333803 0.011375126 0.001646732 0.012888154 0.014840830 -0.009078617 0.001750366 -0.001131553 0.001523127 0.002298607 -0.005649730 -0.000914410 0.000960011 -0.006505585 -0.005065042 -0.000638710 0.008898827 -0.002886543 0.007421236 -0.003715921 -0.001578123 -0.003175770 -0.006887262 0.000362909 0.001924833 0.005936231 0.000076009 -0.004713388 0.003901757 0.001671854 0.001905379 -0.000353180 0.004182466 0.006717435 -0.001313583 -0.007728259 0.003384235 0.006899650 -0.006147524 -0.007604691 0.005510868 -0.002274783 -0.005155477 0.004738954 0.006419961 0.004767910 -0.004693444 -0.001569828 0.035786625 0.010601490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.111350224519 -613.111390871192 -0.000040646673 -613.111391602967 -0.000000731775 -613.111391498757 0.000000104210 -613.111391755775 -0.000000257018 -613.111391795689 -0.000000039913 -613.111391814159 -0.000000018470 -613.111391814945 -0.000000000785 -613.111391815061 -0.000000000116 -613.111391815095 -0.000000000034 -613.111391815 10 6.101919879797e+02 -2.972284082006e+03 9.789542391672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791650 -18.785300 -18.767266 -10.002538 -9.969388 -9.960552 -9.958899 -9.945165 -9.913293 -9.903328 -9.901529 -9.898524 -9.898197 -0.980776 -0.963715 -0.954063 -0.769562 -0.715559 -0.683961 -0.674675 -0.644431 -0.623786 -0.552080 -0.535027 -0.503712 -0.476959 -0.454579 -0.442715 -0.431167 -0.421234 -0.407737 -0.406858 -0.392815 -0.385865 -0.375719 -0.366373 -0.360364 -0.341181 -0.334388 -0.322377 -0.313468 -0.284919 -0.279742 -0.271209 -0.267712 -0.216029 -0.203877 -0.174346 -0.073931 -0.025504 -0.018638 0.032366 0.064607 0.071248 0.096695 0.099775 0.110682 0.112131 0.125261 0.127516 0.139905 0.142422 0.153152 0.158593 0.173467 0.173919 0.181113 0.188466 0.198979 0.203457 0.224764 0.238861 0.243836 0.253034 0.255288 0.264050 0.270662 0.283995 0.293828 0.301885 0.309956 0.322075 0.335376 0.340483 0.358457 0.369280 0.373175 0.381016 0.393634 0.398479 0.412311 0.412535 0.416982 0.423492 0.440523 0.447478 0.462821 0.482305 0.500284 0.509163 0.512438 0.585504 0.602757 0.619148 0.625878 0.630832 0.646883 0.666788 0.703272 0.743705 0.767859 0.780003 0.815514 0.848197 0.861920 0.877773 0.893565 0.912160 0.921427 0.934830 0.959680 0.986809 1.002347 1.034769 1.049202 1.055015 1.060816 1.066779 1.094239 1.110504 1.160035 1.177133 1.188539 1.246446 1.248322 1.300676 1.430022 1.497524 1.647121 1.781373 1.817283 22.271055 22.387548 22.518526 22.536373 22.566378 22.588074 22.598822 22.663074 22.684928 22.781680 41.519556 41.560016 41.573427 29.115873 29.116380 29.116929 15.957159 15.956884 15.956281 15.955690 15.958263 15.954966 15.954802 15.954930 15.955593 15.956385 2.471076 2.590887 2.681512 1.582163 1.586568 1.630777 1.670569 1.631763 1.655570 1.582894 1.608888 1.540094 1.495850 1.677237 1.278885 1.375953 1.250993 1.284451 1.181792 1.177109 1.426653 1.412910 1.380448 1.738332 1.328352 1.407206 1.646212 1.666303 2.069162 1.819270 1.543420 2.187374 1.971492 1.777789 1.855905 2.024834 1.537828 1.619282 2.019993 1.928326 1.232508 1.240867 1.430288 1.388763 1.635691 1.395550 1.239771 1.385568 1.115261 1.173331 1.273299 1.889922 1.199198 1.169114 1.959965 1.665562 1.771704 1.460200 1.123314 1.137765 1.344478 1.237874 1.423111 1.918879 1.661174 1.385393 1.699034 1.815038 1.835737 1.488975 1.535468 1.526751 1.789127 1.831336 1.817677 2.065662 2.312859 1.725550 2.066550 1.718355 1.791231 2.254730 2.263484 1.681696 2.406795 1.856611 2.405485 1.813234 2.259223 2.815901 2.124196 2.196517 2.334066 2.087681 2.205051 3.035004 2.692344 2.427218 2.660533 2.727239 2.968002 2.905364 2.755889 2.721569 2.920287 2.896546 2.936328 2.833962 2.946876 2.940725 2.863971 2.498870 2.641615 2.577995 2.630436 2.621213 2.621266 2.680887 2.905288 2.633869 2.816736 2.661508 2.772700 3.099496 3.160949 5.101796 5.347962 5.460333 57.409277 57.415852 57.390824 57.399255 57.394216 57.405439 57.387726 57.394913 57.397340 57.382136 105.845235 105.842743 105.840170 6.101919879797D+02 PT3582.200S 2017-07-12T11:43:54.000+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 C C C C C C C C C C H H H H H H H H H H H H -0.225044 -0.240696 -0.164131 0.324226 0.215070 -0.417313 -0.344072 -0.353677 -0.285427 -0.273001 0.218489 -0.760607 -0.549056 0.266243 0.229752 0.227540 0.250747 0.225737 0.226428 0.265440 0.235048 0.232198 0.220667 0.224729 0.250711 0.00000 -9.96055 -9.95890 -9.94516 -9.91329 -9.90333 -9.90153 -9.89852 -9.89820 -0.98078 -0.96371 -0.95406 -0.76956 -0.71556 -0.68396 -0.67468 -0.64443 -0.62379 -0.55208 -0.53503 -0.50371 -0.47696 -0.45458 -0.44272 -0.43117 -0.42123 -0.40774 -0.40686 -0.39281 -0.38587 -0.37572 -0.36637 -0.36036 -0.34118 -0.33439 -0.32238 -0.31347 -0.28492 -0.27974 -0.27121 -0.26771 -0.21603 -0.20388 -0.17435 -0.07393 -0.02550 -0.01864 0.03237 0.06461 0.07125 0.09670 0.09977 0.11068 0.11213 0.12526 0.12752 0.13990 0.14242 0.15315 0.15859 0.17347 0.17392 0.18111 0.18847 0.19898 0.20346 0.22476 0.23886 0.24384 0.25303 0.25529 0.26405 0.27066 0.28399 0.29383 0.30189 0.30996 0.32207 0.33538 0.34048 0.35846 0.36928 0.37317 0.38102 0.39363 0.39848 0.41231 0.41254 0.41698 0.42349 0.44052 0.44748 0.46282 0.48231 0.50028 0.50916 0.51244 0.58550 0.60276 0.61915 0.62588 0.63083 0.64688 0.66679 0.70327 0.74370 0.76786 0.78000 0.81551 0.84820 0.86192 0.87777 0.89357 0.91216 0.92143 0.93483 0.95968 0.98681 1.00235 1.03477 1.04920 1.05501 1.06082 1.06678 1.09424 1.11050 1.16003 1.17713 1.18854 1.24645 1.24832 1.30068 1.43002 1.49752 1.64712 1.78137 1.81728 22.27106 22.38755 22.51853 22.53637 22.56638 22.58807 22.59882 22.66307 22.68493 22.78168 41.51956 41.56002 41.57343 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79165 -18.78530 -18.76727 -10.00254 -9.96939 -9.96055 -9.95890 -9.94516 -9.91329 -9.90333 -9.90153 -9.89852 -9.89820 -0.98078 -0.96371 -0.95406 -0.76956 -0.71556 -0.68396 -0.67468 -0.64443 -0.62379 -0.55208 -0.53503 -0.50371 -0.47696 -0.45458 -0.44272 -0.43117 -0.42123 -0.40774 -0.40686 -0.39281 -0.38587 -0.37572 -0.36637 -0.36036 -0.34118 -0.33439 -0.32238 -0.31347 -0.28492 -0.27974 -0.27121 -0.26771 -0.21603 -0.20388 -0.17435 -0.07393 -0.02550 -0.01864 0.03237 0.06461 0.07125 0.09670 0.09977 0.11068 0.11213 0.12526 0.12752 0.13990 0.14242 0.15315 0.15859 0.17347 0.17392 0.18111 0.18847 0.19898 0.20346 0.22476 0.23886 0.24384 0.25303 0.25529 0.26405 0.27066 0.28399 0.29383 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0.82798 0.31364 1.04263 0.26914 0.24309 0.08534 0.42016 -0.21671 0.33972 -0.28484 -0.77695 -0.37163 0.06584 0.46753 0.72909 0.01675 -0.60637 -0.19035 -0.28029 -0.18805 0.64833 -0.00683 0.62051 0.30711 -0.52231 0.46032 0.36452 0.14085 0.50008 -0.07674 0.01022 0.06217 -0.14311 0.92749 -1.22866 -0.33614 0.40555 0.07243 -0.26137 -0.21633 -0.35179 -0.41059 -0.26998 0.08291 -0.07595 -0.04797 0.50079 0.95416 -0.65494 2.09597 0.48785 -0.41540 -0.94750 0.57785 -0.85252 -0.61421 -0.61767 0.23442 0.03396 -0.25421 0.23726 -0.03783 -0.00169 -0.10139 -0.05739 -0.03682 -0.01451 0.00466 0.03600 0.01876 0.05543 0.00405 -0.00173 0.01167 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85934 0.94660 0.90087 0.98324 1.15748 1.29286 0.16489 0.34910 0.44282 1.13234 0.85934 0.94771 0.90078 1.08490 1.04179 1.29993 0.25527 0.25649 0.46605 1.13257 0.85910 0.98179 0.86685 1.29447 0.97035 1.09301 0.40199 0.34605 0.23045 1.17440 0.81398 0.77311 0.30034 0.84249 0.86361 0.83980 -0.08473 0.00784 0.18607 1.17440 0.81395 0.77093 0.33445 0.93259 0.77218 0.84131 -0.03348 0.00213 0.20081 1.17436 0.81411 0.74533 0.64501 0.73486 0.96021 0.91661 0.07024 0.21490 0.13601 1.17432 0.81415 0.74898 0.50490 0.93220 0.89621 0.80905 0.14443 0.01450 0.27575 1.17432 0.81415 0.74752 0.51890 0.91995 0.90983 0.80643 0.15042 0.00822 0.28218 1.17438 0.81416 0.75090 0.53487 0.90219 0.92952 0.78094 -0.00461 0.13653 0.24147 1.17439 0.81416 0.75123 0.53477 0.91952 0.91187 0.78022 0.05960 0.06070 0.24473 1.17470 0.81396 0.79892 0.33324 0.89652 0.67047 0.86642 0.05125 0.15776 0.01556 1.17420 0.81432 0.72700 0.71327 0.87679 0.91956 0.94122 0.15090 0.21194 0.23050 1.17435 0.81431 0.74820 0.68685 0.73883 0.94158 0.95480 0.07913 0.21758 0.18273 0.50792 0.22772 0.50705 0.27164 0.51730 0.25602 0.51598 0.24254 0.51612 0.26114 0.51607 0.26082 0.50359 0.23258 0.50717 0.26192 0.50115 0.25393 0.51181 0.27149 0.51137 0.26693 0.51309 0.24122 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 C C C C C C C C C C H H H H H H H H H H H H -0.229517 -0.244590 -0.176652 0.283086 0.190710 -0.411645 -0.314483 -0.331919 -0.260364 -0.251196 0.221195 -0.759708 -0.538358 0.264360 0.221311 0.226677 0.241480 0.222745 0.223109 0.263828 0.230908 0.244923 0.216704 0.221706 0.245689 0.00000 2.53935294e-01 3.36722337e-01 -9.56915769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6454 0.8559 -2.4322 2.6580 -51.3676 -72.4557 -83.0907 5.2247 -10.2159 0.3301 17.6037 -3.4844 -14.1193 5.2247 -10.2159 0.3301 5.0940 -4.1520 -12.7510 -11.1991 -21.6203 -11.3900 -3.2887 -8.6329 2.1639 2.5475 -2322.8347 -837.0861 -250.3388 18.0413 -35.7268 -8.1179 -12.6114 -9.9399 -19.6414 -526.6028 -509.5763 -206.6479 5.9215 -12.9448 -6.3788 0 -613.1113918 9.547E-9 1.506E-5 13.0879539,-2.5905671,-10.4973867,3.8844454,-7.5952833,0.2454104 C01 [X(C10H12O3)] 0.2539353 0.3367223 -0.9569158 @ 0.000014802 -0.000006344 0.000005473 -0.000003174 -0.000002814 0.000034234 -0.000029903 -0.000009420 0.000072634 -0.000001170 0.000008593 -0.000013068 -0.000024900 -0.000007654 -0.000022263 -0.000007669 -0.000012659 -0.000012859 0.000013057 0.000006311 -0.000000991 -0.000002298 -0.000013990 0.000004303 0.000029350 0.000005155 -0.000001046 -0.000019142 -0.000008940 0.000013123 0.000011695 -0.000004790 -0.000044485 0.000007478 -0.000012588 -0.000012790 -0.000004684 0.000019438 -0.000023857 0.000008464 0.000000425 0.000005209 -0.000001582 0.000017824 -0.000007928 0.000001892 0.000009835 0.000015262 -0.000014268 0.000008792 0.000004310 0.000001938 0.000003467 0.000006870 -0.000001609 0.000001184 0.000001746 -0.000001360 -0.000008334 0.000003834 0.000004178 -0.000001541 -0.000006920 0.000008042 0.000010544 0.000001627 0.000000297 0.000007974 -0.000012523 0.000005320 -0.000003821 0.000003730 0.000005246 -0.000006647 -0.000013623 168.10519999999997 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138748 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12292.inp" -scrdir="/scratch/" chk=000138748-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138748 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000030 0.061620 0.013367 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 770.0264386474 154 360 154 48 48 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.639053 0.000000 2.845008 4.836965 0.000000 1.406396 2.397646 3.284556 0.000000 2.396252 1.399962 4.372695 1.431026 0.000000 1.447826 4.084489 2.457130 2.450819 3.728462 0.000000 2.498822 3.697534 3.429016 1.409744 2.456211 2.906646 0.000000 3.699516 2.493167 5.311547 2.455440 1.412819 4.903029 2.822710 0.000000 3.774353 4.233880 4.578146 2.453276 2.836663 4.321539 1.416343 2.445289 0.000000 4.237006 3.768938 5.400126 2.833878 2.455889 5.142425 2.444708 1.416183 1.407235 0.000000 2.523018 4.984236 1.252729 3.228106 4.522407 1.542082 3.338648 5.563508 4.664971 5.624377 0.000000 3.882026 6.448623 2.442685 4.588890 5.953607 2.581500 4.445036 6.939514 5.711225 6.839101 1.526613 0.000000 4.101947 1.463619 6.142402 3.734139 2.443276 5.546933 4.898416 2.878105 5.125777 4.293861 6.403204 7.886869 0.000000 2.033407 4.455973 3.112062 3.311710 4.411283 1.106431 3.959850 5.697452 5.363655 6.093393 2.155019 2.853901 5.874236 0.000000 2.132106 4.615660 3.210195 2.702878 4.046181 1.112416 2.750720 5.045530 4.092500 5.065941 2.180213 2.769308 6.058974 1.787574 0.000000 2.781200 4.575402 3.099528 2.179371 3.453360 2.605683 1.094287 3.916615 2.169750 3.428815 2.787074 3.613581 5.869772 3.689824 2.244840 0.000000 4.572441 2.768134 6.237686 3.450474 2.177549 5.866896 3.916692 1.094018 3.432037 2.173956 6.554123 7.968189 2.555666 6.582200 6.059598 5.010515 0.000000 4.667928 5.328271 5.086209 3.439954 3.931510 4.975783 2.175813 3.441395 1.094899 2.177882 5.145414 5.975999 6.199534 6.049327 4.598657 2.487366 4.340320 0.000000 5.331545 4.662700 6.369503 3.928892 3.443158 6.217722 3.440551 2.176176 2.177002 1.095033 6.644696 7.813474 4.942014 7.180085 6.090149 4.335550 2.494685 2.517214 0.000000 4.652895 7.103109 2.621880 5.367833 6.667629 3.478085 5.250066 7.644964 6.458654 7.557008 2.164435 1.101554 8.499479 3.660958 3.827967 4.455719 8.645539 6.694396 8.507640 0.000000 4.108507 6.727351 3.299870 5.010318 6.362269 2.690363 5.004748 7.443141 6.333834 7.432740 2.198100 1.104604 8.179936 2.577442 2.764768 4.202387 8.456372 6.645730 8.440205 1.806758 0.000000 4.332996 6.873805 2.976680 4.760300 6.173970 3.066127 4.286385 6.990647 5.411483 6.669758 2.162135 1.107814 8.310117 3.559671 2.888238 3.292406 8.062096 5.483470 7.567881 1.785125 1.784392 0.000000 4.646423 2.135242 6.901612 4.120682 2.779082 6.062280 5.145669 2.868581 5.189930 4.222940 7.052998 8.494154 1.108100 6.415409 6.403379 6.160834 2.342281 6.221052 4.734551 9.196695 8.744072 8.825347 0.000000 4.616147 2.133373 6.226722 4.085023 2.758817 6.049143 5.106809 2.862052 5.159860 4.207577 6.686476 8.205293 1.107753 6.484771 6.608531 6.108377 2.362662 6.187157 4.726499 8.728242 8.626421 8.601521 1.809835 0.000000 4.494160 2.044529 6.541687 4.441467 3.319130 5.892170 5.723238 3.950436 6.107311 5.361421 6.774081 8.233387 1.099790 6.027772 6.503611 6.618904 3.649441 7.194548 6.038934 8.800552 8.437332 8.774736 1.805236 1.805301 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,10,9,8,7,6,11,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.1/rA:25OOO1C3C3CC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s4;s5;s7;s8s9;s3s6;s11;s2;s6;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3199475 0.4845084 0.3887094 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= 4877 LenP2D= 16620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.54D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.869281431874 -612.946124972668 -0.076843540794 -613.024956216358 -0.078831243690 -612.575808501810 0.449147714548 -613.074024669960 -0.498216168151 -613.108698681745 -0.034674011785 -613.111158940780 -0.002460259034 -613.111334073695 -0.000175132916 -613.111340333790 -0.000006260094 -613.111342757234 -0.000002423444 -613.111364903478 -0.000022146244 -613.111364948909 -0.000000045431 -613.111364992393 -0.000000043485 -613.111365043415 -0.000000051022 -613.111365050306 -0.000000006891 -613.111365050545 -0.000000000239 -613.111365050556 -0.000000000011 -613.111365050575 -0.000000000018 -613.111365051 18 6.101921443956e+02 -2.972284266955e+03 9.789543188614e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 6.52D-15 1.28D-09 XBig12= 2.60D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 9.87D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 8.09D-01 9.05D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 3.28D-04 1.71D-03. 46 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 3.01D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 1.69D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 7.35D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.209 1.368 127.720 -12.659 2.483 76.020 240.041 -2.434 255.537 -34.782 8.411 136.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.200S 2017-07-12T11:47:53.000+02:00 -18.79164 -18.78530 -18.76726 -10.00254 -9.96939 -9.96055 -9.95890 -9.94517 -9.91329 -9.90332 -9.90153 -9.89852 -9.89819 -0.98077 -0.96371 -0.95406 -0.76956 -0.71556 -0.68396 -0.67468 -0.64443 -0.62379 -0.55208 -0.53502 -0.50371 -0.47696 -0.45458 -0.44271 -0.43117 -0.42124 -0.40774 -0.40686 -0.39282 -0.38586 -0.37572 -0.36637 -0.36036 -0.34118 -0.33439 -0.32238 -0.31347 -0.28492 -0.27974 -0.27121 -0.26771 -0.21603 -0.20388 -0.17435 -0.07393 -0.02550 -0.01864 0.03237 0.06461 0.07125 0.09670 0.09978 0.11068 0.11213 0.12525 0.12751 0.13990 0.14242 0.15315 0.15859 0.17347 0.17392 0.18110 0.18847 0.19898 0.20346 0.22477 0.23886 0.24383 0.25303 0.25529 0.26405 0.27067 0.28400 0.29383 0.30188 0.30995 0.32207 0.33537 0.34048 0.35847 0.36928 0.37318 0.38101 0.39363 0.39848 0.41233 0.41254 0.41702 0.42352 0.44053 0.44748 0.46285 0.48230 0.50029 0.50916 0.51245 0.58552 0.60276 0.61916 0.62588 0.63084 0.64686 0.66677 0.70327 0.74370 0.76786 0.78002 0.81552 0.84820 0.86193 0.87778 0.89358 0.91216 0.92143 0.93483 0.95969 0.98681 1.00234 1.03475 1.04920 1.05501 1.06082 1.06678 1.09424 1.11050 1.16004 1.17713 1.18854 1.24644 1.24832 1.30068 1.43002 1.49752 1.64713 1.78137 1.81726 22.27106 22.38755 22.51853 22.53637 22.56637 22.58807 22.59882 22.66308 22.68493 22.78168 41.51956 41.56002 41.57343 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 C C C C C C C C C C H H H H H H H H H H H H -0.229520 -0.244589 -0.176684 0.283163 0.190731 -0.411671 -0.314485 -0.331982 -0.260395 -0.251178 0.221238 -0.759710 -0.538374 0.264367 0.221318 0.226659 0.241490 0.222753 0.223097 0.263828 0.230906 0.244923 0.216711 0.221714 0.245690 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 C C C C C C C C C C -0.229520 -0.244589 -0.176684 0.283163 0.190731 0.074014 -0.087827 -0.090492 -0.037642 -0.028081 0.221238 -0.020053 0.145741 0.00000 2.74642583e-01 2.66178580e-01 -9.73310925e-01 1.49209024e+02 1.36768639e+00 1.27720266e+02 -1.26591938e+01 2.48286700e+00 7.60195043e+01 -11.1414 -4.3860 -0.0005 -0.0004 0.0002 10.0472 31.4725 50.6273 66.6728 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 31.1569 50.6035 66.6687 87.8058 97.3266 146.0802 171.9866 221.1771 257.8783 266.5625 298.6990 315.6117 410.4534 451.3499 457.4746 470.3290 542.3341 558.8119 571.4613 619.1861 719.6760 724.5463 736.8912 787.2389 795.5155 822.5614 856.4453 895.3836 948.1608 953.0397 985.3421 1025.7193 1046.3387 1066.7201 1111.0938 1118.1862 1148.3978 1162.9336 1173.2561 1196.5981 1238.7686 1256.3046 1276.2349 1334.0639 1371.2294 1397.3071 1425.3642 1434.2303 1442.4087 1444.9613 1457.7435 1467.1498 1471.5253 1494.3957 1594.3865 1604.1940 1657.6034 2946.5258 2955.5628 2982.3345 3042.0501 3042.1426 3070.2345 3118.2780 3124.4597 3133.5284 3146.3594 3159.7679 3172.8475 4.9866 3.2712 4.2433 1.1366 3.3794 4.0317 3.9611 2.2075 1.9257 2.7691 3.0537 3.7107 4.1637 2.3100 3.0693 4.8886 4.1566 3.9535 6.7489 4.5306 4.7983 3.3564 1.2499 4.3581 4.4436 1.5671 1.4327 1.3822 2.3194 1.3024 8.5284 4.7181 2.0743 2.0713 1.2611 2.0683 1.6131 1.9794 1.0935 2.4274 1.6151 2.0612 1.4693 1.3872 1.2139 9.0917 1.4743 1.1125 1.5117 1.0914 1.0620 1.0507 1.1050 2.4721 6.2834 7.4660 8.7669 1.0651 1.0332 1.0380 1.1029 1.0944 1.0954 1.1003 1.0990 1.0845 1.0894 1.0936 1.0999 0.0029 0.0049 0.0111 0.0052 0.0189 0.0507 0.0690 0.0636 0.0755 0.1159 0.1605 0.2178 0.4133 0.2773 0.3785 0.6371 0.7203 0.7274 1.2985 1.0234 1.4642 1.0381 0.3999 1.5913 1.6568 0.6247 0.6192 0.6529 1.2285 0.6970 4.8785 2.9247 1.3380 1.3886 0.9173 1.5237 1.2534 1.5773 0.8869 2.0478 1.4603 1.9167 1.4101 1.4546 1.3448 10.4587 1.7648 1.3483 1.8531 1.3426 1.3296 1.3326 1.4098 3.2527 9.4110 11.3201 14.1925 5.4483 5.3175 5.4393 6.0134 5.9676 6.0839 6.3036 6.3209 6.2743 6.3540 6.4331 6.5239 4.8074 3.9646 2.6076 0.0594 7.0574 1.0527 5.1083 0.7457 0.5911 2.4524 2.2996 2.9406 2.9518 0.3551 2.0313 4.3513 13.0896 0.0975 5.5393 5.6689 16.3274 0.7205 113.0310 1.1695 7.0026 0.7272 3.3775 2.6758 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