Gaussian 09 GINC-KIMIK2151 CBGUSER 000122931 EM64L-G09RevD.01 27-Aug-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 172.1418 0 1 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28478.inp" -scrdir="/scratch/" chk=000122931.chk nprocshared=12 mem=21GB #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 000122931 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 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 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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 4 5 6 7 8 9 15 16 17 18 19 20 21 22 23 10 24 11 25 12 13 12 26 14 1.1576 1.1577 1.5377 1.5441 1.5441 1.5455 1.3723 1.3724 1.0964 1.0954 1.0965 1.0955 1.0965 1.0965 1.0974 1.0965 1.0964 1.3948 1.0835 1.3949 1.0845 1.395 1.4333 1.3948 1.0876 1.4332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 13 13 12 26 26 11 14 14 109.6557 109.6666 113.8567 109.1981 107.1756 107.1635 118.3178 118.3432 123.339 111.079 112.4469 111.096 106.845 107.6515 107.4782 112.448 111.0771 111.0952 106.8365 107.4824 107.6576 110.7061 112.0255 112.0349 106.4712 106.4774 108.823 118.3299 123.8192 117.8509 118.335 122.9446 118.7204 119.9994 118.427 121.5737 119.9951 119.0428 120.9621 120.0015 121.6005 118.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 1 2 1 2 13 14 13 14 10 12 10 12 2 1 2 1 -1 -1 -2 -2 180.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9971 180.0032 179.9943 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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 24 24 4 4 25 25 8 8 13 13 9 9 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 13 12 13 12 26 12 26 11 14 11 14 10 14 10 14 -120.0687 59.997 120.0327 -59.9015 -0.0141 -179.9484 177.5647 -62.7481 57.7618 -62.2509 57.4362 177.9462 53.5144 173.2015 -66.2885 62.7692 -177.5552 -57.7463 -57.4085 62.2671 -177.924 -173.1815 -53.5059 66.3029 -179.9968 -61.3185 61.3111 -58.554 60.1243 -177.246 58.5553 177.2335 -60.1368 -179.9221 0.0718 0.0087 -179.9975 179.9314 -0.0507 0.0007 -179.9814 -0.0136 -179.9672 179.9922 0.0386 -0.0051 -179.9919 179.9778 -0.0091 0.0095 179.9667 179.9615 -0.0812 0.0 -179.9586 179.9866 0.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5483 LenP2D= 19036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00267 0.00292 0.01526 0.01649 0.01649 0.02156 0.02156 0.02157 0.02157 0.02218 0.02297 0.02323 0.02418 0.04926 0.05196 0.05330 0.05337 0.05388 0.05538 0.05544 0.05589 0.06388 0.06934 0.07666 0.14503 0.15210 0.15446 0.15820 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16086 0.16577 0.19929 0.22084 0.23584 0.25054 0.25541 0.26378 0.27354 0.28161 0.29086 0.30463 0.33935 0.34012 0.34069 0.34071 0.34078 0.34079 0.34113 0.34191 0.34266 0.35098 0.35373 0.35862 0.39913 0.40477 0.42489 0.43552 0.44067 0.46499 0.48704 0.49939 1.14093 1.29313 RFO step: Lambda=-9.91959232D-07. 1 2 3 0.00155839 0.00000303 0.00000000 0.00000307 0.00000037 0.00000037 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 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 2.25927 2.25955 2.91892 2.94745 2.94745 2.92887 2.67278 2.69099 2.08893 2.08742 2.08839 2.08742 2.08893 2.08839 2.08741 2.08956 2.08956 2.68312 2.06450 2.65567 2.06922 2.70139 2.72048 2.68297 2.06744 2.71746 1.90286 1.90288 1.96286 1.90971 1.89253 1.89252 2.14049 2.09234 2.05036 1.91662 1.95449 1.93796 1.88025 1.88841 1.88390 1.95450 1.91661 1.93798 1.88025 1.88390 1.88841 1.90859 1.95429 1.95428 1.87478 1.87476 1.89379 2.12441 2.10138 2.05740 2.12501 2.08897 2.06920 2.09286 2.08213 2.10820 2.10410 2.10194 2.07715 2.06964 2.11924 2.09431 3.16486 3.15478 3.14192 3.14176 -2.09938 1.04220 2.09988 -1.04173 0.00024 -3.14136 -3.12519 -1.03708 1.07024 -1.04550 1.04260 -3.13326 1.01561 3.10372 -1.07214 1.03712 3.12521 -1.07022 -1.04255 1.04554 3.13330 -3.10367 -1.01558 1.07218 -3.14158 -1.06577 1.06582 -1.03600 1.03981 -3.11179 1.03601 3.11182 -1.03978 3.14157 0.00000 -0.00001 -3.14158 -3.14158 0.00002 0.00000 -3.14159 0.00001 -3.14157 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 -0.00001 -0.00003 -0.00001 -0.00006 -0.00005 -0.00005 0.00005 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00004 -0.00003 0.00008 0.00000 -0.00001 -0.00001 0.00014 -0.00013 -0.00001 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00009 -0.00020 0.00042 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00005 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 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 0.00000 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 0.00019 0.00016 0.00049 -0.00023 -0.00023 -0.00009 0.00007 -0.00008 0.00009 0.00006 0.00001 0.00006 0.00009 0.00001 0.00006 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00010 -0.00009 -0.00010 0.00000 0.00008 -0.00021 -0.00021 0.00021 0.00004 0.00008 0.00008 0.00021 -0.00007 -0.00015 0.00008 -0.00012 0.00000 -0.00001 0.00002 0.00002 -0.00011 0.00008 0.00000 -0.00001 0.00002 0.00002 -0.00006 -0.00005 -0.00006 0.00009 0.00010 -0.00001 0.00006 -0.00001 -0.00006 0.00016 -0.00003 -0.00013 -0.00007 -0.00008 0.00015 -0.00013 0.00004 0.00009 0.00012 -0.00002 -0.00010 -0.00221 0.00526 -0.00029 -0.00014 -0.00028 -0.00031 -0.00009 -0.00011 -0.00019 -0.00021 0.00094 0.00091 0.00086 0.00059 0.00056 0.00051 0.00076 0.00073 0.00068 -0.00084 -0.00087 -0.00079 -0.00049 -0.00052 -0.00044 -0.00066 -0.00069 -0.00061 -0.00010 -0.00006 -0.00015 -0.00018 -0.00013 -0.00022 -0.00003 0.00002 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00025 -0.00020 -0.00082 0.00017 0.00016 0.00024 -0.00007 0.00008 -0.00011 -0.00001 0.00000 -0.00001 -0.00011 0.00000 -0.00006 -0.00001 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 0.00014 0.00009 0.00009 0.00002 -0.00014 -0.00004 -0.00005 0.00025 -0.00027 0.00004 0.00005 0.00004 -0.00023 0.00019 -0.00016 -0.00002 0.00000 0.00010 0.00006 0.00003 -0.00003 -0.00016 0.00000 0.00010 0.00003 0.00007 0.00009 0.00008 0.00008 -0.00013 -0.00014 0.00000 -0.00012 0.00008 0.00005 -0.00018 -0.00008 0.00026 0.00011 0.00007 -0.00018 0.00015 -0.00004 -0.00011 -0.00015 -0.00006 0.00021 -0.00072 0.00008 -0.00010 -0.00006 0.00008 0.00011 0.00046 0.00049 0.00027 0.00030 0.00101 0.00101 0.00103 0.00077 0.00077 0.00079 0.00069 0.00069 0.00072 -0.00110 -0.00110 -0.00112 -0.00087 -0.00087 -0.00089 -0.00079 -0.00079 -0.00081 0.00010 0.00005 0.00016 0.00025 0.00019 0.00031 -0.00003 -0.00009 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00033 -0.00006 -0.00007 0.00015 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00006 -0.00025 -0.00025 0.00046 -0.00023 0.00013 0.00013 0.00025 -0.00030 0.00005 -0.00008 -0.00014 0.00000 0.00009 0.00009 0.00006 -0.00014 -0.00008 0.00000 0.00009 0.00005 0.00009 0.00003 0.00002 0.00002 -0.00004 -0.00004 -0.00001 -0.00006 0.00007 -0.00001 -0.00002 -0.00010 0.00013 0.00004 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00008 0.00012 -0.00292 0.00534 -0.00039 -0.00021 -0.00021 -0.00020 0.00037 0.00038 0.00008 0.00009 0.00195 0.00192 0.00189 0.00136 0.00133 0.00130 0.00145 0.00142 0.00140 -0.00195 -0.00198 -0.00192 -0.00136 -0.00139 -0.00133 -0.00145 -0.00148 -0.00143 0.00000 -0.00001 0.00002 0.00007 0.00006 0.00008 -0.00006 -0.00007 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 2.25922 2.25951 2.91859 2.94739 2.94739 2.92902 2.67278 2.69099 2.08891 2.08747 2.08840 2.08747 2.08891 2.08840 2.08741 2.08957 2.08957 2.68307 2.06448 2.65562 2.06923 2.70143 2.72049 2.68296 2.06746 2.71740 1.90261 1.90263 1.96332 1.90948 1.89265 1.89265 2.14074 2.09204 2.05041 1.91654 1.95436 1.93796 1.88034 1.88850 1.88396 1.95436 1.91652 1.93798 1.88034 1.88395 1.88850 1.90863 1.95431 1.95431 1.87474 1.87473 1.89378 2.12435 2.10145 2.05739 2.12499 2.08887 2.06933 2.09290 2.08211 2.10817 2.10412 2.10194 2.07713 2.06960 2.11916 2.09442 3.16193 3.16012 3.14152 3.14155 -2.09958 1.04200 2.10024 -1.04136 0.00033 -3.14127 -3.12324 -1.03517 1.07214 -1.04415 1.04393 -3.13195 1.01706 3.10514 -1.07074 1.03517 3.12324 -1.07214 -1.04391 1.04415 3.13196 -3.10513 -1.01706 1.07075 -3.14157 -1.06578 1.06583 -1.03593 1.03987 -3.11171 1.03595 3.11175 -1.03983 3.14158 0.00000 -0.00001 -3.14159 -3.14158 0.00002 0.00001 -3.14158 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000050 0.009971 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.697990e-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 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 4 5 6 7 8 9 15 16 17 18 19 20 21 22 23 10 24 11 25 12 13 12 26 14 1.1956 1.1957 1.5446 1.5597 1.5597 1.5499 1.4144 1.424 1.1054 1.1046 1.1051 1.1046 1.1054 1.1051 1.1046 1.1057 1.1057 1.4198 1.0925 1.4053 1.095 1.4295 1.4396 1.4198 1.094 1.438 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 13 13 12 26 26 11 14 14 109.0258 109.0269 112.4635 109.4181 108.4338 108.4336 122.6409 119.882 117.477 109.8143 111.9843 111.0372 107.7305 108.1979 107.9396 111.9844 109.8136 111.0379 107.7302 107.9395 108.1981 109.3542 111.9723 111.9723 107.4167 107.4161 108.5061 121.7195 120.4004 117.8801 121.7543 119.6891 118.5566 119.9119 119.2973 120.7909 120.5559 120.4321 119.012 118.5815 121.4235 119.995 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 1 2 1 13 14 13 10 12 10 2 1 2 -1 -1 -2 181.3329 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0 180.7558 180.0186 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 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 24 24 4 4 25 25 8 8 13 13 9 9 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 13 12 13 12 26 12 26 11 14 11 14 10 14 10 -120.2855 59.7137 120.314 -59.6868 0.014 -179.9868 -179.0602 -59.4204 61.3205 -59.903 59.7367 -179.5223 58.1901 177.8299 -61.4292 59.4225 179.0615 -61.3189 -59.734 59.905 179.5246 -177.8273 -58.1883 61.4313 -179.999 -61.0642 61.0669 -59.3583 59.5766 -178.2924 59.3591 178.2939 -59.575 179.9989 -0.0002 -0.0003 -179.9994 -179.9993 0.0011 0.0 -179.9997 0.0005 -179.9989 179.9997 0.0002 0.0001 -179.9998 179.9998 -0.0002 -0.0004 -179.9999 -180.001 -0.0005 0.0001 179.9996 180.0001 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109114 0.000000 5.946191 6.871514 0.000000 4.786397 5.333927 1.537695 0.000000 6.915676 7.526904 1.544072 2.519116 0.000000 6.915288 7.524648 1.544071 2.519284 2.517201 0.000000 5.823153 7.641840 1.545486 2.583674 2.486376 2.486181 0.000000 3.478307 4.854116 2.499957 1.372324 3.559181 3.559066 2.821226 0.000000 5.380016 4.817888 2.500324 1.372368 3.025451 3.024832 3.845964 2.415947 0.000000 2.590851 3.527911 3.781772 2.376047 4.708855 4.707957 4.213579 1.394844 2.789672 0.000000 4.853807 3.477928 3.782080 2.376165 4.319579 4.318378 4.958545 2.789810 1.394863 2.416045 0.000000 3.527487 2.590904 4.281235 2.743540 5.016821 5.015552 5.105714 2.416026 2.415891 1.394952 1.394836 0.000000 1.157592 3.638998 4.928554 3.679263 5.891148 5.890589 5.003217 2.429646 4.222573 1.433258 3.739250 2.468561 0.000000 3.638851 1.157657 5.714065 4.176421 6.397383 6.395495 6.503331 3.739436 3.713368 2.468874 2.429265 1.433247 2.896410 0.000000 7.786548 8.609829 2.191823 3.483405 1.096431 2.787020 2.676834 4.452450 4.052942 5.690810 5.383980 6.080007 6.808189 7.474280 0.000000 7.404176 7.411456 2.208121 2.815599 1.095432 2.768293 3.467609 4.051157 2.793269 5.009259 4.059901 5.012755 6.315039 6.320933 1.760180 0.000000 6.579833 7.342897 2.192108 2.755878 1.096526 3.484241 2.783629 3.504737 3.323420 4.552817 4.414710 4.932639 5.617165 6.248088 1.770212 1.767447 0.000000 7.404153 7.409511 2.208151 2.816003 2.768101 1.095457 3.467472 4.051338 2.792871 5.008743 4.058936 5.011827 6.314855 6.319368 3.129431 2.567501 3.778881 0.000000 7.786078 8.607797 2.191817 3.483534 2.787137 1.096455 2.676498 4.452286 4.052547 5.689990 5.383049 6.078930 6.807598 7.472615 2.608301 3.129944 3.803573 1.760122 0.000000 6.579016 7.338601 2.192088 2.755952 3.484217 1.096512 2.783504 3.504406 3.322140 4.551017 4.412350 4.930127 5.616010 6.244452 3.803561 3.778902 4.345103 1.767503 1.770289 0.000000 6.876611 8.709196 2.189070 3.528256 2.712824 2.712593 1.097363 3.912137 4.674050 5.306265 5.890603 6.152545 6.089418 7.563969 2.438356 3.704443 3.133359 3.704150 2.437926 3.133276 0.000000 5.448871 7.557806 2.204938 2.878884 2.745258 3.467661 1.096462 2.796917 4.174495 4.103613 5.142358 5.113728 4.721184 6.451609 3.004018 3.791752 2.592225 4.353818 3.697795 3.803698 1.757481 0.000000 5.448378 7.556064 2.205031 2.878955 3.467854 2.745247 1.096433 2.796727 4.174127 4.102757 5.141550 5.112722 4.720550 6.450140 3.698157 4.353959 3.803785 3.791840 3.003857 2.592300 1.757527 1.783301 0.000000 3.401130 5.650643 2.742552 2.170808 3.847919 3.848305 2.426979 1.083503 3.411709 2.128769 3.872763 3.382897 2.600956 4.595359 4.561587 4.568395 3.728829 4.568963 4.561800 3.729498 3.498795 2.221945 2.222349 0.000000 6.464452 5.606122 2.728406 2.162921 2.901648 2.900981 4.245166 3.407060 1.084473 3.873951 2.139048 3.389836 5.306974 4.567363 3.820560 2.317565 3.406519 2.316904 3.820189 3.405221 4.880605 4.694547 4.694235 4.324989 0.000000 5.689282 3.459434 4.644240 3.359588 5.008986 5.007516 5.932950 3.877284 2.145089 3.408057 1.087585 2.165483 4.629926 2.656359 6.051499 4.538339 5.139601 4.537003 6.050340 5.136765 6.808419 6.152483 6.151542 4.960332 2.443972 0.000000 1.3355710 0.4281145 0.3492341 -9.95517 -9.94686 -9.94383 -9.94018 -9.93981 -9.93838 -9.89973 -9.89931 -9.89930 -0.87228 -0.86340 -0.84217 -0.78114 -0.74194 -0.72454 -0.64609 -0.63880 -0.62742 -0.60615 -0.55786 -0.52524 -0.47879 -0.47423 -0.44986 -0.42799 -0.41866 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22.58786 22.61136 22.61845 22.62686 22.63214 22.69140 22.70125 22.72525 22.80034 31.47423 31.51541 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|V|V|V|V|V|V|V|V|V|V -14.02606 -14.02365 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76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16038 0.82962 0.94889 0.75852 0.92562 0.98489 0.82161 0.17245 0.16808 0.20864 1.16038 0.82962 0.94897 0.75413 1.07938 0.82892 0.82504 0.14488 0.19585 0.21015 1.17435 0.81394 0.72561 0.50507 0.84860 0.86919 0.86272 0.04750 0.01633 0.00589 1.17436 0.81380 0.76118 0.36317 0.93006 0.93946 0.74473 -0.17702 -0.32949 0.19892 1.17424 0.81424 0.72632 0.69564 0.91531 0.91672 0.88414 0.21646 0.20779 0.15951 1.17424 0.81424 0.72632 0.69566 0.91537 0.91665 0.88413 0.21653 0.20761 0.15951 1.17423 0.81421 0.72407 0.71835 0.92468 0.87018 0.92434 0.26017 0.13679 0.22092 1.17429 0.81377 0.75059 0.59800 0.91924 0.97309 0.76396 0.09303 0.25740 0.22829 1.17430 0.81396 0.75328 0.53422 0.94118 0.95256 0.75949 0.14104 0.12653 0.22009 1.17425 0.81379 0.75549 0.40121 0.93414 0.89918 0.81954 -0.07491 -0.17458 0.20137 1.17435 0.81390 0.75260 0.58392 0.93189 0.95087 0.74572 0.08821 0.16676 0.22545 1.17424 0.81388 0.75522 0.39824 0.88577 0.93955 0.83408 -0.04121 -0.23604 0.20127 1.17450 0.81349 0.78104 0.29615 0.86886 0.90179 0.80714 0.21340 0.20222 0.20346 1.17450 0.81352 0.78039 0.29346 0.95585 0.81421 0.80717 0.16008 0.25419 0.20360 0.51390 0.26321 0.51708 0.26637 0.51387 0.25729 0.51707 0.26643 0.51389 0.26324 0.51388 0.25729 0.51392 0.25057 0.51519 0.26159 0.51520 0.26153 0.51723 0.18634 0.51890 0.21618 0.51607 0.21522 -7.8174 -2.1200 0.0011 8.0998 -102.5246 -85.0370 -83.0895 -3.7081 0.0106 -0.0070 -12.3076 5.1800 7.1275 -3.7081 0.0106 -0.0070 -90.3006 -39.5651 0.0072 -21.1766 1.7438 0.0354 18.3134 3.3501 0.0157 -0.0178 -3545.9654 -989.0143 -260.9619 46.9043 0.2379 -65.6457 -0.0313 -0.0329 0.0202 -800.7377 -568.6681 -207.3693 -0.0875 -0.0148 -0.3359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188729 0.000000 6.103921 7.053689 0.000000 4.909895 5.509937 1.544627 0.000000 7.067532 7.684039 1.559724 2.527722 0.000000 7.067748 7.684137 1.559725 2.527740 2.546185 0.000000 5.975637 7.817188 1.549893 2.572453 2.522641 2.522638 0.000000 3.542824 4.945593 2.596738 1.414376 3.646043 3.646266 2.909730 0.000000 5.452700 4.904753 2.570097 1.424011 3.081244 3.081027 3.900541 2.426280 0.000000 2.634993 3.597746 3.905941 2.475497 4.818363 4.818549 4.327439 1.419846 2.818453 0.000000 4.933765 3.556919 3.876307 2.471658 4.390266 4.390125 5.042785 2.816818 1.405319 2.449730 0.000000 3.593221 2.633661 4.420763 2.876546 5.133059 5.133091 5.236025 2.466526 2.453430 1.429513 1.419767 0.000000 1.195554 3.691689 5.063236 3.777527 6.015270 6.015561 5.138228 2.467573 4.257826 1.439616 3.776959 2.494585 0.000000 3.696055 1.195701 5.858471 4.314471 6.518973 6.519008 6.638602 3.791732 3.764320 2.500976 2.474868 1.438017 2.916201 0.000000 7.975737 8.775539 2.196258 3.492042 1.105413 2.779962 2.740399 4.564893 4.100224 5.822214 5.449288 6.205254 6.965798 7.604394 0.000000 7.489019 7.488034 2.223253 2.791789 1.104615 2.811283 3.505591 4.079205 2.795040 5.049678 4.060979 5.052079 6.367555 6.365260 1.784890 0.000000 6.743052 7.545985 2.211690 2.793216 1.105129 3.519632 2.785813 3.601755 3.418746 4.685873 4.534731 5.088957 5.758676 6.413693 1.790608 1.787035 0.000000 7.489262 7.488176 2.223255 2.791829 2.811262 1.104615 3.505589 4.079439 2.794820 5.049894 4.060854 5.052148 6.367874 6.365333 3.145261 2.624741 3.834643 0.000000 7.975910 8.775625 2.196250 3.492050 2.779968 1.105413 2.740369 4.565058 4.100068 5.822358 5.449180 6.205278 6.966036 7.604423 2.555301 3.145312 3.796410 1.784887 0.000000 6.743440 7.546134 2.211700 2.793235 3.519637 1.105128 2.785838 3.602142 3.418385 4.686193 4.534469 5.088991 5.759196 6.413731 3.796421 3.834652 4.385587 1.787034 1.790609 0.000000 7.040738 8.887716 2.181073 3.518496 2.740035 2.740038 1.104608 4.006797 4.732190 5.426196 5.975116 6.285807 6.234235 7.702499 2.492628 3.754657 3.116573 3.754646 2.492601 3.116612 0.000000 5.588772 7.721207 2.215243 2.862623 2.782130 3.508595 1.105747 2.867488 4.216375 4.201882 5.215545 5.230633 4.844758 6.574284 3.093182 3.817681 2.588243 4.391551 3.762172 3.817147 1.781579 0.000000 5.588990 7.721294 2.215243 2.862645 3.508597 2.782113 1.105748 2.867709 4.216271 4.202054 5.215472 5.230671 4.845038 6.574325 3.762192 4.391551 3.817132 3.817677 3.093126 2.588255 1.781572 1.794861 0.000000 3.467596 5.751415 2.823189 2.181247 3.932626 3.932982 2.513527 1.092487 3.428060 2.158752 3.908956 3.442308 2.651068 4.656716 4.686054 4.604357 3.805916 4.604694 4.686333 3.806561 3.595808 2.292841 2.293299 0.000000 6.547680 5.701836 2.763288 2.184351 2.925115 2.924674 4.276957 3.424258 1.094984 3.913296 2.155247 3.434652 5.352755 4.628810 3.821770 2.302039 3.477129 2.301478 3.821448 3.476462 4.912765 4.719059 4.718868 4.345085 0.000000 5.763147 3.515444 4.744577 3.461005 5.085513 5.085281 6.023873 3.910857 2.174710 3.439850 1.094040 2.172401 4.661502 2.684832 6.115206 4.549535 5.270617 4.549298 6.115024 5.270200 6.899132 6.232537 6.232413 5.002978 2.482969 0.000000 1.3049696 0.4090204 0.3349309 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5469 LenP2D= 18914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.19D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.893038507454 -572.892187279379 0.000851228075 -573.041201415979 -0.149014136600 -573.052282604198 -0.011081188219 -573.142240792387 -0.089958188189 -573.146643178396 -0.004402386008 -573.147050193603 -0.000407015207 -573.147057482371 -0.000007288768 -573.147063528499 -0.000006046128 -573.147112519597 -0.000048991099 -573.147112524427 -0.000000004829 -573.147112597154 -0.000000072727 -573.147112662721 -0.000000065567 -573.147112680706 -0.000000017985 -573.147112681430 -0.000000000724 -573.147112681529 -0.000000000099 -573.147112681573 -0.000000000044 -573.147112681559 0.000000000014 -573.147112682 18 5.710253823503e+02 -2.922027303922e+03 9.819761127974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885437. IVT= 102242 IEndB= 102242 NGot= 2818572288 MDV= 2726932832 LenX= 2726932832 LenY= 2726905495 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07560404e+00 -8.34074120e-01 4.32859430e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.052392492 0.065327461 0.000013495 0.081394718 -0.019318707 -0.000070854 -0.012338919 0.003276036 0.000037399 -0.063033512 0.022674067 -0.000125111 0.000341675 -0.002620411 0.003988518 0.000352694 -0.002671758 -0.003971220 0.001918446 0.000411947 0.000048801 0.019407847 0.012460795 0.000004374 0.019948039 -0.025661072 0.000023881 0.009657288 0.023338833 0.000088576 -0.007572617 -0.018056285 0.000017578 0.022985085 -0.014870277 -0.000060201 -0.044906149 -0.061895070 -0.000050505 -0.073591557 0.020131867 0.000090446 -0.005436961 0.002060688 -0.001331521 0.001561258 -0.006595469 -0.000217599 0.002492219 0.002415541 0.005015397 0.001564175 -0.006581223 0.000223001 -0.005415335 0.002072775 0.001320213 0.002496661 0.002406176 -0.005025086 -0.004962255 -0.002376157 -0.000006682 0.003088812 0.003237426 0.004641109 0.003101403 0.003225366 -0.004657534 -0.004553224 0.002666845 -0.000003532 -0.006010128 -0.002206367 0.000007063 0.005117845 -0.002853026 -0.000000004 0.081394718 0.020937247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.163456027604 -573.163518334104 -0.000062306500 -573.163518424229 -0.000000090125 -573.163518368575 0.000000055653 -573.163519749691 -0.000001381116 -573.163519827933 -0.000000078242 -573.163519828679 -0.000000000746 -573.163519828975 -0.000000000296 -573.163519829014 -0.000000000038 -573.163519829026 -0.000000000012 -573.163519829 10 5.700542737800e+02 -2.893877543273e+03 9.684940000444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885437. IVT= 102242 IEndB= 102242 NGot= 2818572288 MDV= 2726932832 LenX= 2726932832 LenY= 2726905495 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 V V V V V V V V V V -14.032105 -14.031037 -9.982135 -9.980620 -9.963341 -9.962637 -9.954431 -9.951971 -9.948412 -9.947774 -9.944607 -9.905903 -9.905894 -9.905072 -0.858107 -0.848812 -0.826456 -0.776032 -0.733448 -0.719115 -0.643915 -0.638068 -0.626020 -0.601975 -0.549580 -0.528466 -0.478292 -0.465261 -0.448436 -0.422942 -0.414989 -0.403405 -0.392836 -0.388481 -0.366913 -0.362222 -0.353622 -0.341007 -0.335177 -0.324264 -0.322470 -0.316141 -0.314277 -0.310588 -0.307534 -0.306293 -0.301996 -0.263127 -0.250526 -0.113857 -0.087273 -0.035622 -0.021775 0.002532 0.015680 0.046761 0.060194 0.088437 0.093852 0.097683 0.098251 0.106445 0.108974 0.121818 0.132673 0.141957 0.143735 0.143941 0.154964 0.157717 0.182419 0.189106 0.192156 0.199513 0.213092 0.214376 0.236280 0.243559 0.245094 0.253143 0.261273 0.261412 0.273492 0.276359 0.286997 0.289082 0.311229 0.317960 0.322279 0.333651 0.342518 0.356833 0.359742 0.371658 0.373335 0.375973 0.379359 0.387891 0.397878 0.405051 0.411192 0.421346 0.440786 0.457016 0.467430 0.467539 0.475106 0.478838 0.515186 0.531295 0.557380 0.562290 0.588733 0.613795 0.615781 0.628076 0.651971 0.653854 0.698475 0.714102 0.751630 0.770604 0.816735 0.837538 0.842958 0.879184 0.911867 0.931312 0.946174 0.959183 0.992023 1.026808 1.042903 1.057112 1.064227 1.068867 1.085084 1.119374 1.133216 1.136632 1.141375 1.155030 1.221392 1.235655 1.241246 1.285640 1.310855 1.386849 1.425034 1.460914 22.268847 22.493308 22.539383 22.579949 22.600129 22.608836 22.610051 22.617761 22.674232 22.685773 22.702768 22.759749 31.456071 31.497012 22.047977 22.047973 15.954153 15.954381 15.946835 15.947199 15.955028 15.953958 15.960315 15.952807 15.953952 15.956050 15.957003 15.956132 2.029840 2.245763 1.678180 1.461191 1.636218 1.581727 1.341776 1.337404 1.619944 1.519775 1.268514 1.540130 1.553638 1.309271 1.155312 1.236643 0.965047 1.070977 0.989711 1.324701 1.003163 1.313588 1.096468 1.055049 1.313575 1.181454 1.481360 1.891383 1.876479 1.450892 1.283188 1.507882 1.481157 1.274095 1.407880 1.587253 1.484273 1.862829 1.914562 1.745279 1.816556 1.304462 1.130166 1.152589 1.212191 1.255289 1.248285 1.745580 1.306397 1.193536 1.389401 1.048995 1.159963 1.405946 0.924917 1.110005 1.410984 1.237698 1.008982 1.592702 1.382975 1.515912 1.311062 1.528322 1.951949 1.677378 1.221725 1.348389 1.205828 1.273418 1.267795 1.658231 1.354890 1.465609 1.472927 1.614918 1.614209 1.712942 1.892155 2.047245 1.114667 1.247052 2.440995 1.861348 2.132722 2.056156 2.109839 2.331420 1.846357 1.777659 1.600347 1.851355 2.035337 1.641290 1.702308 2.282518 1.800657 2.514280 2.752570 2.862570 1.899952 2.168309 2.038604 1.838309 1.766142 2.223945 2.136615 2.106554 2.652096 4.066610 4.043086 2.768676 2.882715 3.175884 3.109866 3.018905 3.071445 2.875311 2.882804 3.054110 3.248229 2.628673 2.906082 2.568688 2.602730 2.830032 2.951115 2.815163 2.635188 2.558915 2.861321 3.202587 3.604447 3.801583 3.245574 3.003232 57.412049 57.417239 57.404771 57.407417 57.402313 57.398111 57.408439 57.401486 57.396911 57.386889 57.397746 57.381965 80.060605 80.056949 5.700542737800D+02 PT1320.100S 2017-08-27T11:09:05.000+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 26 N N C C C C C C C C C C C C H H H H H H H H H H H H 0.021299 0.022670 0.130808 0.580823 -0.710382 -0.710283 -0.767945 -0.571662 -0.416659 0.250517 -0.433668 0.274989 -0.262059 -0.256982 0.222888 0.216552 0.228840 0.216501 0.222874 0.228836 0.235504 0.223217 0.223275 0.296429 0.264916 0.268702 0.00000 -9.96264 -9.95443 -9.95197 -9.94841 -9.94777 -9.94461 -9.90590 -9.90589 -9.90507 -0.85811 -0.84881 -0.82646 -0.77603 -0.73345 -0.71911 -0.64392 -0.63807 -0.62602 -0.60198 -0.54958 -0.52847 -0.47829 -0.46526 -0.44844 -0.42294 -0.41499 -0.40340 -0.39284 -0.38848 -0.36691 -0.36222 -0.35362 -0.34101 -0.33518 -0.32426 -0.32247 -0.31614 -0.31428 -0.31059 -0.30753 -0.30629 -0.30200 -0.26313 -0.25053 -0.11386 -0.08727 -0.03562 -0.02177 0.00253 0.01568 0.04676 0.06019 0.08844 0.09385 0.09768 0.09825 0.10645 0.10897 0.12182 0.13267 0.14196 0.14374 0.14394 0.15496 0.15772 0.18242 0.18911 0.19216 0.19951 0.21309 0.21438 0.23628 0.24356 0.24509 0.25314 0.26127 0.26141 0.27349 0.27636 0.28700 0.28908 0.31123 0.31796 0.32228 0.33365 0.34252 0.35683 0.35974 0.37166 0.37333 0.37597 0.37936 0.38789 0.39788 0.40505 0.41119 0.42135 0.44079 0.45702 0.46743 0.46754 0.47511 0.47884 0.51519 0.53129 0.55738 0.56229 0.58873 0.61380 0.61578 0.62808 0.65197 0.65385 0.69848 0.71410 0.75163 0.77060 0.81673 0.83754 0.84296 0.87918 0.91187 0.93131 0.94617 0.95918 0.99202 1.02681 1.04290 1.05711 1.06423 1.06887 1.08508 1.11937 1.13322 1.13663 1.14138 1.15503 1.22139 1.23565 1.24125 1.28564 1.31086 1.38685 1.42503 1.46091 22.26885 22.49331 22.53938 22.57995 22.60013 22.60884 22.61005 22.61776 22.67423 22.68577 22.70277 22.75975 31.45607 31.49701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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|V|V|V|V|V|V|V|V|V|V -14.03211 -14.03104 -9.98214 -9.98062 -9.96334 -9.96264 -9.95443 -9.95197 -9.94841 -9.94777 -9.94461 -9.90590 -9.90589 -9.90507 -0.85811 -0.84881 -0.82646 -0.77603 -0.73345 -0.71911 -0.64392 -0.63807 -0.62602 -0.60198 -0.54958 -0.52847 -0.47829 -0.46526 -0.44844 -0.42294 -0.41499 -0.40340 -0.39284 -0.38848 -0.36691 -0.36222 -0.35362 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.16048 0.82957 0.95615 0.77721 0.91174 0.96268 0.81729 0.18335 0.17869 0.22293 1.16048 0.82957 0.95621 0.77595 1.05204 0.82100 0.81895 0.15398 0.20879 0.22361 1.17439 0.81396 0.72497 0.51988 0.83634 0.86905 0.85845 0.05764 0.01685 0.01094 1.17447 0.81386 0.75973 0.42267 0.91753 0.91389 0.72770 -0.17878 -0.29622 0.20316 1.17428 0.81427 0.72540 0.70331 0.91023 0.91131 0.87673 0.21061 0.20736 0.15765 1.17428 0.81427 0.72540 0.70332 0.91025 0.91125 0.87677 0.21064 0.20726 0.15773 1.17425 0.81425 0.72287 0.72105 0.92158 0.86440 0.92106 0.24891 0.13241 0.22200 1.17436 0.81382 0.74916 0.62816 0.90298 0.95987 0.75434 0.09806 0.25126 0.23918 1.17438 0.81399 0.75377 0.55275 0.93111 0.93485 0.74934 0.12909 0.11792 0.23290 1.17431 0.81387 0.75342 0.42911 0.91806 0.88710 0.81672 -0.08974 -0.18931 0.20918 1.17439 0.81394 0.75279 0.58776 0.91972 0.94271 0.74583 0.09218 0.15659 0.22993 1.17430 0.81393 0.75340 0.43402 0.87791 0.92431 0.82355 -0.05702 -0.23410 0.20866 1.17456 0.81357 0.78310 0.33652 0.85695 0.88684 0.79399 0.21033 0.19123 0.20987 1.17456 0.81361 0.78317 0.32375 0.94329 0.80084 0.79453 0.14196 0.25718 0.20986 0.51021 0.27133 0.51305 0.27148 0.51011 0.26246 0.51305 0.27149 0.51021 0.27133 0.51011 0.26246 0.51062 0.26137 0.51102 0.26813 0.51102 0.26812 0.51435 0.20266 0.51544 0.23853 0.51254 0.22417 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.000091 -0.000576 0.117522 0.541991 -0.691157 -0.691164 -0.742776 -0.571189 -0.390098 0.277294 -0.415852 0.281043 -0.256970 -0.242738 0.218465 0.215475 0.227432 0.215459 0.218464 0.227436 0.228010 0.220849 0.220865 0.282994 0.246026 0.263288 0.00000 -3.19745973e+00 -8.20470567e-01 -4.20978042e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1271 -2.0854 -0.0011 8.3904 -102.8147 -85.6297 -83.7358 -3.8025 -0.0034 0.0013 -12.0880 5.0970 6.9909 -3.8025 -0.0034 0.0013 -105.4800 -39.0019 -0.0004 -24.0901 1.3932 -0.0367 15.5733 3.5120 0.0115 0.0184 -3718.1353 -1016.2198 -265.1659 55.6122 -0.4870 -63.9707 0.1374 -0.3501 0.1394 -840.3324 -595.3277 -212.6703 0.1175 -0.1189 0.6772 0 -573.1635198 4.928E-9 6.911E-5 -8.9871194,3.789525,5.1975943,-2.8270288,-0.002527,0.0009327 C01 [X(C12H12N2)] -3.1974597 -0.8204706 -0.000421 @ 0.000054647 -0.000080393 0.000012461 -0.000055298 -0.000183323 -0.000006331 0.000095482 0.000009158 -0.000002266 -0.000084813 -0.000015013 -0.000002605 -0.000009348 0.000004215 -0.000007134 -0.000010383 0.000005507 0.000009081 -0.000058566 0.000025266 0.000000037 0.000059528 0.000004422 0.000002124 0.000025409 -0.000035482 0.000001478 0.000069030 -0.000047749 0.000011041 -0.000058779 0.000071053 -0.000001315 -0.000028671 -0.000285886 -0.000004335 -0.000124358 0.000135537 -0.000024742 0.000066816 0.000393862 0.000012335 -0.000000590 0.000004077 -0.000021015 0.000030613 -0.000022461 -0.000019168 0.000005717 0.000015478 -0.000000552 0.000028467 -0.000021842 0.000018326 -0.000000712 0.000003870 0.000021055 0.000005745 0.000015356 0.000000808 -0.000007926 0.000012392 0.000000374 -0.000003412 0.000003797 0.000005329 -0.000000210 0.000003332 -0.000004774 0.000025533 -0.000015922 -0.000000435 -0.000027279 0.000013900 0.000000595 0.000003360 -0.000013149 -0.000000371 172.1418 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000122931 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31892.inp" -scrdir="/scratch/" chk=000122931-Freq.chk nprocshared=8 mem=21GB #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 000122931 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 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 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| 0.000392 0.000068 0.008472 0.001378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.522925e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.1657573895 164 384 164 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.188729 0.000000 6.103921 7.053689 0.000000 4.909895 5.509937 1.544627 0.000000 7.067533 7.684039 1.559725 2.527722 0.000000 7.067748 7.684138 1.559726 2.527740 2.546185 0.000000 5.975637 7.817188 1.549892 2.572453 2.522641 2.522638 0.000000 3.542825 4.945593 2.596737 1.414375 3.646042 3.646266 2.909730 0.000000 5.452700 4.904754 2.570097 1.424011 3.081244 3.081027 3.900541 2.426280 0.000000 2.634993 3.597746 3.905941 2.475497 4.818363 4.818550 4.327439 1.419846 2.818453 0.000000 4.933765 3.556920 3.876306 2.471657 4.390265 4.390125 5.042785 2.816817 1.405319 2.449730 0.000000 3.593222 2.633662 4.420763 2.876546 5.133059 5.133090 5.236025 2.466526 2.453429 1.429514 1.419766 0.000000 1.195554 3.691690 5.063235 3.777527 6.015269 6.015561 5.138227 2.467573 4.257826 1.439616 3.776959 2.494586 0.000000 3.696055 1.195702 5.858471 4.314471 6.518973 6.519008 6.638602 3.791732 3.764319 2.500976 2.474868 1.438017 2.916201 0.000000 7.975738 8.775540 2.196258 3.492043 1.105414 2.779962 2.740398 4.564893 4.100224 5.822214 5.449288 6.205254 6.965798 7.604394 0.000000 7.489019 7.488034 2.223253 2.791789 1.104615 2.811282 3.505591 4.079205 2.795040 5.049678 4.060979 5.052079 6.367555 6.365259 1.784890 0.000000 6.743053 7.545986 2.211691 2.793217 1.105128 3.519632 2.785814 3.601755 3.418746 4.685874 4.534730 5.088957 5.758676 6.413693 1.790607 1.787035 0.000000 7.489263 7.488177 2.223255 2.791829 2.811262 1.104615 3.505589 4.079439 2.794821 5.049895 4.060854 5.052148 6.367874 6.365333 3.145261 2.624740 3.834643 0.000000 7.975911 8.775626 2.196250 3.492050 2.779969 1.105413 2.740368 4.565058 4.100068 5.822358 5.449180 6.205277 6.966035 7.604422 2.555300 3.145312 3.796410 1.784887 0.000000 6.743440 7.546134 2.211700 2.793235 3.519637 1.105129 2.785838 3.602142 3.418385 4.686193 4.534468 5.088990 5.759196 6.413730 3.796421 3.834651 4.385587 1.787034 1.790610 0.000000 7.040738 8.887716 2.181073 3.518496 2.740035 2.740038 1.104608 4.006797 4.732190 5.426196 5.975116 6.285807 6.234235 7.702498 2.492627 3.754657 3.116573 3.754647 2.492601 3.116612 0.000000 5.588773 7.721208 2.215243 2.862624 2.782130 3.508596 1.105748 2.867488 4.216375 4.201882 5.215545 5.230633 4.844757 6.574284 3.093182 3.817681 2.588244 4.391551 3.762172 3.817147 1.781578 0.000000 5.588990 7.721294 2.215243 2.862645 3.508597 2.782113 1.105748 2.867709 4.216270 4.202053 5.215471 5.230671 4.845037 6.574325 3.762191 4.391551 3.817132 3.817678 3.093126 2.588255 1.781572 1.794861 0.000000 3.467596 5.751415 2.823188 2.181247 3.932625 3.932983 2.513527 1.092487 3.428060 2.158752 3.908956 3.442308 2.651068 4.656716 4.686053 4.604357 3.805916 4.604695 4.686332 3.806561 3.595808 2.292840 2.293299 0.000000 6.547680 5.701836 2.763288 2.184351 2.925115 2.924674 4.276957 3.424258 1.094984 3.913296 2.155246 3.434651 5.352755 4.628809 3.821770 2.302039 3.477129 2.301478 3.821448 3.476462 4.912765 4.719059 4.718867 4.345084 0.000000 5.763148 3.515445 4.744576 3.461004 5.085513 5.085280 6.023873 3.910857 2.174710 3.439850 1.094041 2.172401 4.661502 2.684832 6.115206 4.549535 5.270617 4.549298 6.115024 5.270199 6.899132 6.232538 6.232412 5.002978 2.482969 0.000000 C12H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:5,6,7,11,9,8,14,13,12,10,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,13.1,14.1/rA:26N1N1CC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s1s10;s2s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3049696 0.4090204 0.3349309 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= 5886 NPrTT= 30220 LenC2= 5469 LenP2D= 18914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.19D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -572.930433701414 -572.906731025110 0.023702676304 -573.040857104339 -0.134126079229 -572.737209015146 0.303648089193 -573.143620921726 -0.406411906580 -573.162729084327 -0.019108162601 -573.163433626079 -0.000704541752 -573.163455124290 -0.000021498211 -573.163459652493 -0.000004528203 -573.163514017614 -0.000054365121 -573.163512765602 0.000001252012 -573.163514254546 -0.000001488944 -573.163514293800 -0.000000039254 -573.163514319361 -0.000000025560 -573.163514323339 -0.000000003979 -573.163514323492 -0.000000000153 -573.163514323492 0.000000000000 -573.163514323497 -0.000000000005 -573.163514323 18 5.700543152927e+02 -2.893877661876e+03 9.684940748699e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 2818572288 MDV= 2726933216 LenX= 2726933216 LenY= 2726905879 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.96D-15 1.23D-09 XBig12= 4.51D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.96D-15 1.23D-09 XBig12= 2.83D+02 3.22D+00. 78 vectors produced by pass 2 Test12= 6.96D-15 1.23D-09 XBig12= 2.70D+00 1.59D-01. 78 vectors produced by pass 3 Test12= 6.96D-15 1.23D-09 XBig12= 2.53D-03 7.49D-03. 47 vectors produced by pass 4 Test12= 6.96D-15 1.23D-09 XBig12= 7.02D-07 7.92D-05. 10 vectors produced by pass 5 Test12= 6.96D-15 1.23D-09 XBig12= 8.82D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 6.96D-15 1.23D-09 XBig12= 9.87D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.853 5.146 143.631 0.000 -0.001 79.192 394.043 23.283 300.205 0.000 -0.008 121.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.400S 2017-08-27T11:11:04.000+02:00 -14.03210 -14.03104 -9.98213 -9.98062 -9.96334 -9.96264 -9.95443 -9.95197 -9.94841 -9.94777 -9.94460 -9.90590 -9.90589 -9.90507 -0.85811 -0.84881 -0.82645 -0.77603 -0.73345 -0.71911 -0.64392 -0.63807 -0.62602 -0.60197 -0.54958 -0.52847 -0.47829 -0.46526 -0.44844 -0.42294 -0.41499 -0.40340 -0.39283 -0.38848 -0.36691 -0.36222 -0.35362 -0.34101 -0.33518 -0.32426 -0.32247 -0.31614 -0.31428 -0.31059 -0.30753 -0.30629 -0.30200 -0.26313 -0.25053 -0.11386 -0.08727 -0.03562 -0.02177 0.00253 0.01568 0.04677 0.06020 0.08844 0.09385 0.09768 0.09825 0.10645 0.10898 0.12182 0.13267 0.14196 0.14374 0.14394 0.15497 0.15772 0.18242 0.18911 0.19216 0.19953 0.21309 0.21438 0.23629 0.24356 0.24509 0.25314 0.26128 0.26141 0.27350 0.27636 0.28700 0.28909 0.31123 0.31797 0.32228 0.33365 0.34253 0.35684 0.35975 0.37166 0.37334 0.37598 0.37936 0.38791 0.39788 0.40506 0.41119 0.42135 0.44079 0.45702 0.46743 0.46754 0.47511 0.47884 0.51518 0.53130 0.55738 0.56229 0.58873 0.61380 0.61578 0.62808 0.65197 0.65386 0.69847 0.71409 0.75163 0.77060 0.81673 0.83754 0.84296 0.87918 0.91187 0.93131 0.94617 0.95918 0.99202 1.02681 1.04290 1.05712 1.06423 1.06887 1.08509 1.11937 1.13322 1.13664 1.14137 1.15503 1.22139 1.23565 1.24125 1.28564 1.31085 1.38685 1.42503 1.46092 22.26885 22.49331 22.53938 22.57995 22.60013 22.60884 22.61005 22.61776 22.67423 22.68577 22.70277 22.75975 31.45607 31.49701 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N C C C C C C C C C C C C H H H H H H H H H H H H -0.000100 -0.000574 0.117458 0.541993 -0.691139 -0.691146 -0.742761 -0.571179 -0.390088 0.277330 -0.415862 0.281027 -0.256960 -0.242745 0.218464 0.215474 0.227430 0.215458 0.218463 0.227435 0.228011 0.220850 0.220866 0.282990 0.246018 0.263286 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.000100 -0.000574 0.117458 0.541993 -0.029770 -0.029791 -0.073034 -0.288189 -0.144070 0.277330 -0.152576 0.281027 -0.256960 -0.242745 0.00000 -3.18768904e+00 -8.57693859e-01 1.33087695e-05 2.04853102e+02 5.14593374e+00 1.43630937e+02 2.94914796e-04 -8.84635783e-04 7.91922746e+01 -5.8326 -0.0003 0.0006 0.0008 6.9693 10.7730 38.8296 68.2768 108.7389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3507 68.2164 108.7387 131.2218 139.1889 177.9468 218.0818 237.5533 258.9980 281.9829 309.9992 318.5357 324.1749 371.7801 384.5062 408.9318 454.8742 469.6707 475.9988 528.4084 547.2826 611.9444 651.9280 657.9053 716.8489 770.3862 802.8094 858.3942 901.1918 920.0363 933.7671 936.0986 945.3259 986.1354 1022.3555 1025.2630 1086.6358 1126.9404 1196.0046 1204.0561 1214.7434 1221.8591 1270.3842 1293.6538 1362.6991 1379.4330 1379.7792 1394.2544 1410.3154 1462.8583 1465.6885 1466.4627 1481.3329 1490.0694 1491.2098 1499.0931 1553.5295 1604.2186 2181.3606 2183.5418 2976.5375 2978.6592 2983.1886 3071.8555 3075.7583 3076.3044 3080.8782 3083.9048 3084.6122 3142.8949 3168.6772 3179.6749 3.3927 5.3723 12.6686 6.2275 4.6825 3.4702 1.1489 3.0910 1.2135 3.0649 1.1294 2.7372 2.7491 3.1025 3.5845 5.0077 3.3426 6.8285 4.5096 4.0378 5.0361 5.9821 6.0261 4.0005 7.0133 3.6609 3.4199 1.4770 3.5156 1.7961 1.6615 1.4633 1.2040 1.3824 1.3964 1.3845 2.7635 2.3571 1.9323 2.9427 2.3580 2.6166 2.1829 1.7589 8.1426 1.1804 1.4086 2.5907 1.2127 1.0501 1.0476 1.1121 1.1888 1.0491 1.7512 1.1178 7.0685 6.0933 12.6299 12.6352 1.0356 1.0346 1.0358 1.1007 1.0997 1.1003 1.0999 1.0995 1.0986 1.0883 1.0964 1.0916 0.0029 0.0147 0.0883 0.0632 0.0534 0.0647 0.0322 0.1028 0.0480 0.1436 0.0639 0.1636 0.1702 0.2527 0.3122 0.4934 0.4075 0.8875 0.6020 0.6643 0.8887 1.3199 1.5090 1.0202 2.1234 1.2801 1.2986 0.6412 1.6822 0.8958 0.8535 0.7555 0.6340 0.7920 0.8599 0.8574 1.9226 1.7638 1.6285 2.5135 2.0501 2.3016 2.0757 1.7343 8.9086 1.3234 1.5800 2.9673 1.4211 1.3240 1.3260 1.4091 1.5370 1.3724 2.2943 1.4800 10.0512 9.2392 35.4082 35.4940 5.4061 5.4082 5.4310 6.1195 6.1296 6.1353 6.1514 6.1611 6.1588 6.3338 6.4860 6.5023 0.3351 1.2350 1.0942 2.7836 0.2666 2.9401 0.0802 0.6034 0.0180 0.4012 0.0717 0.1126 0.1746 0.4887 0.0012 0.1039 0.0497 0.4199 1.5860 0.0213 6.5295 0.3010 0.5330 8.5918 2.1587 0.7811 4.0232 34.9879 12.0973 0.7709 2.3629 12.5240 0.9625 1.2092 2.7554 0.3994 2.4747 14.0930 13.8731 5.0174 2.0287 9.7404 16.6693 6.6647 3.5459 18.6183 15.0461 15.1645 8.7894 0.1361 0.6279 1.7931 24.0193 13.8672 6.7442 35.7153 1.0056 35.1202 20.0532 9.0524 26.0748 29.1913 21.1472 13.0878 3.1436 3.9573 30.8881 60.9517 88.5926 8.2221 5.9143 0.5310 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.05 0.08 0.17 0.11 -0.08 -0.17 0.11 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.04 0.08 0.15 0.16 0.11 0.18 0.25 0.13 0.31 0.02 -0.11 -0.18 0.25 -0.08 -0.15 0.16 -0.13 -0.31 0.02 0.00 0.00 -0.22 0.00 0.11 -0.27 0.00 -0.11 -0.27 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.03 0.00 0.00 -0.13 0.16 -0.04 0.08 -0.16 0.04 0.08 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