Gaussian 09 GINC-KIMIK2032 CBGUSER 000259218 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32486.inp" -scrdir="/scratch/" chk=000259218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259218 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 19 15 19 10 5 7 10 9 16 6 9 8 11 8 12 13 14 15 16 20 17 21 18 22 15 23 24 18 25 26 27 28 29 1.3682 1.4534 1.2147 1.4182 1.4399 1.4187 1.3712 1.3525 1.4307 1.4029 1.4645 1.3835 1.4437 1.3893 1.3894 1.4486 1.509 1.4229 1.086 1.4013 1.0915 1.4023 1.0888 1.3645 1.0934 1.0989 1.4009 1.0913 1.0896 1.0948 1.0948 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 5 5 7 9 3 3 6 5 5 8 3 3 8 6 6 7 4 4 5 2 2 3 6 6 16 7 7 17 8 8 18 9 9 15 1 1 10 4 4 11 12 12 18 13 13 17 1 1 1 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 10 10 16 6 9 9 8 11 11 8 12 12 7 13 13 5 14 14 3 15 15 16 20 20 17 21 21 18 22 22 15 23 23 10 14 14 11 24 24 18 25 25 17 26 26 27 28 29 28 29 29 119.2904 106.3544 121.083 132.5626 118.0664 111.6639 124.859 123.477 105.3166 116.6606 138.0227 108.6892 129.0517 122.2591 107.9758 132.8755 119.1487 118.7277 125.1923 116.08 120.3138 126.6566 113.0296 117.4813 122.1063 120.4124 117.0676 120.95 121.9824 118.6932 120.5832 120.7236 119.9064 118.8216 121.2719 120.8713 114.0868 125.0419 125.5869 115.0372 119.3758 121.5091 119.0253 119.4656 121.3223 119.2942 119.3835 110.4381 110.4384 101.0021 110.9186 111.8322 111.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 19 19 15 15 15 7 7 10 10 5 5 10 10 5 5 7 7 16 16 9 9 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 3 3 12 12 3 3 8 8 6 6 7 7 4 4 5 5 2 2 3 3 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 12 12 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 17 17 17 17 15 15 19 19 19 5 5 5 5 7 7 7 7 10 10 10 10 9 9 16 16 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 18 10 14 27 28 29 6 9 6 9 8 12 8 12 2 15 2 15 5 14 11 24 8 11 8 11 4 14 4 14 7 13 7 13 16 20 16 20 6 13 6 13 17 21 17 21 18 22 18 22 15 23 15 23 1 14 1 14 4 24 4 24 18 25 18 25 17 26 17 26 1 10 1 10 13 26 13 26 -0.0377 179.9679 61.5424 -61.5162 -179.984 0.0054 -179.9843 179.971 -0.0186 -0.0046 -179.9988 -179.9647 0.0411 -179.9906 0.0157 -0.0354 179.971 -0.0046 179.9928 -0.0093 -179.9978 -0.0039 179.9978 179.9859 -0.0124 -179.9959 0.0065 0.0157 -179.982 0.0009 -179.9986 179.9986 -0.0009 -0.0011 179.9942 -179.9986 -0.0033 0.0023 -179.9981 179.997 -0.0034 179.9975 -0.0035 0.004 -179.9971 -179.9998 -0.0005 0.0007 -180.0 -179.9909 0.0063 0.0066 -179.9962 0.0099 -179.9963 -179.9969 -0.0031 0.0123 -179.9996 -179.9832 0.0049 -0.0021 179.9979 179.999 -0.0011 0.0012 -179.9989 -179.9982 0.0017 179.986 -0.0082 -0.0111 179.9947 -0.0005 179.9996 179.9996 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8177 LenP2D= 27522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.87D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00985 0.00990 0.01196 0.01490 0.01515 0.01548 0.01618 0.01701 0.01729 0.01754 0.01782 0.01894 0.01942 0.01976 0.02052 0.02067 0.02074 0.02083 0.02109 0.02112 0.02146 0.02155 0.02166 0.02181 0.09814 0.10754 0.15272 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16060 0.16534 0.21706 0.22007 0.22549 0.22854 0.23814 0.24505 0.24613 0.25000 0.25000 0.25000 0.25019 0.25679 0.29129 0.32790 0.33803 0.33988 0.34124 0.34264 0.34429 0.34596 0.34634 0.34668 0.34863 0.34939 0.35259 0.37111 0.37464 0.37586 0.38437 0.39261 0.40297 0.41151 0.42199 0.43102 0.43488 0.45322 0.46297 0.46587 0.46628 0.47266 0.50016 0.51890 0.52622 0.59686 0.83313 RFO step: Lambda=-2.80468024D-05 EMin= 9.84629210D-03 1 2 3 0.00179262 0.00000356 0.00000000 0.00000229 0.00000035 0.00000035 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 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.62393 2.79607 2.39858 2.63458 2.71170 2.68510 2.60702 2.58333 2.67588 2.65705 2.77897 2.66941 2.72188 2.65533 2.66621 2.72303 2.84076 2.69970 2.06767 2.67594 2.06290 2.67231 2.06970 2.63443 2.06569 2.07065 2.68378 2.07009 2.06964 2.08173 2.08174 2.08100 2.16254 1.87699 2.14340 2.26279 2.04170 1.94478 2.16247 2.17594 1.84498 2.02051 2.41770 1.88531 2.25999 2.13789 1.87272 2.32802 2.08244 2.08076 2.16957 2.03285 2.11705 2.19167 1.97446 2.04946 2.14251 2.09121 2.04240 2.10806 2.13273 2.07295 2.10738 2.10285 2.10218 2.09669 2.08431 2.11857 2.01361 2.15101 2.19800 2.00583 2.07936 2.12060 2.07761 2.08498 2.11009 2.08797 2.08512 1.94204 1.94170 1.79814 1.90755 1.93645 1.93643 -0.00225 3.13925 1.06510 -1.06648 3.14099 -0.00045 3.14122 -3.14116 0.00051 0.00074 -3.14047 3.14137 0.00016 3.14036 -0.00119 -0.00014 3.14149 -0.00017 3.14155 -0.00005 -3.14159 -0.00002 3.14104 3.14150 -0.00063 -3.14114 0.00034 0.00054 -3.14117 0.00047 3.14142 -3.14039 0.00055 0.00037 -3.14098 3.14119 -0.00017 -0.00074 3.14139 3.14050 -0.00056 -3.14146 0.00045 0.00057 -3.14071 -3.14075 0.00073 0.00013 -3.14157 3.14112 -0.00041 -0.00035 3.14130 0.00111 -3.14038 -3.14053 0.00117 -0.00006 3.14148 3.14130 -0.00035 -0.00018 3.14136 3.14110 -0.00055 0.00024 -3.14158 -3.14124 0.00012 3.14126 -0.00043 -0.00040 3.14110 -0.00022 -3.14159 3.14143 0.00007 -0.00100 0.00061 0.00098 0.00084 0.00033 -0.00105 0.00046 0.00023 0.00023 -0.00016 -0.00014 -0.00036 0.00018 -0.00022 -0.00038 -0.00007 -0.00080 -0.00051 -0.00019 -0.00035 -0.00010 -0.00031 -0.00017 0.00024 -0.00014 0.00014 -0.00049 -0.00006 -0.00008 -0.00026 -0.00024 -0.00017 -0.00054 -0.00040 -0.00005 0.00045 0.00003 0.00023 -0.00019 -0.00005 -0.00022 0.00008 0.00013 0.00003 0.00008 -0.00011 0.00035 -0.00023 -0.00012 -0.00017 0.00035 -0.00018 -0.00020 -0.00028 0.00048 0.00019 -0.00004 -0.00014 0.00005 -0.00017 0.00012 0.00009 -0.00009 0.00000 0.00022 -0.00005 -0.00017 0.00015 0.00012 -0.00028 -0.00008 -0.00002 0.00009 0.00003 0.00009 -0.00012 0.00005 0.00007 -0.00013 0.00002 -0.00001 0.00052 -0.00020 -0.00014 -0.00015 -0.00002 -0.00002 -0.00013 0.00012 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00011 0.00018 -0.00014 0.00004 -0.00062 0.00001 0.00014 0.00003 0.00007 -0.00003 -0.00010 0.00004 -0.00014 -0.00019 -0.00016 -0.00024 -0.00020 -0.00008 -0.00031 0.00000 -0.00027 -0.00006 -0.00020 0.00001 0.00001 -0.00010 -0.00004 -0.00006 -0.00012 -0.00012 -0.00002 0.00020 0.00003 -0.00006 0.00004 -0.00020 0.00003 -0.00022 0.00019 -0.00002 -0.00014 0.00016 -0.00004 -0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00008 -0.00010 0.00018 -0.00077 0.00039 0.00038 -0.00001 0.00004 -0.00003 -0.00012 -0.00002 0.00014 -0.00010 0.00004 0.00006 -0.00008 0.00034 -0.00026 0.00099 -0.00079 -0.00020 0.00025 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2.05005 2.14267 2.09047 2.04249 2.10688 2.13381 2.07314 2.10700 2.10305 2.10318 2.09723 2.08277 2.12047 2.01340 2.14931 2.19794 2.00543 2.07982 2.12071 2.07826 2.08422 2.11029 2.08862 2.08427 1.94198 1.94140 1.80124 1.90535 1.93639 1.93624 -0.00344 3.13793 1.06298 -1.06552 3.14055 -0.00019 3.14145 -3.14098 0.00066 0.00018 -3.14090 3.14089 -0.00019 3.14072 -0.00099 0.00012 -3.14158 -0.00016 -3.14122 -0.00005 3.14157 0.00013 3.14107 -3.14151 -0.00057 -3.14115 -0.00005 0.00049 -3.14159 -0.00001 3.14133 -3.14071 0.00062 0.00033 -3.14097 3.14098 -0.00033 -0.00010 -3.14148 3.14102 -0.00036 3.14139 0.00025 0.00037 -3.14076 -3.14124 0.00040 0.00008 -3.14147 3.14096 -0.00037 -0.00011 -3.14144 0.00048 -3.14087 -3.14099 0.00083 -0.00005 3.14152 3.14127 -0.00036 -0.00012 3.14147 3.14101 -0.00059 0.00016 -3.14151 -3.14147 0.00004 3.14150 -0.00031 -0.00035 3.14102 -0.00015 3.14153 3.14145 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001048 0.000235 0.008809 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.480481e-05 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 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 13 14 14 16 17 17 18 19 19 19 15 19 10 5 7 10 9 16 6 9 8 11 8 12 13 14 15 16 20 17 21 18 22 15 23 24 18 25 26 27 28 29 1.3885 1.4796 1.2693 1.3942 1.435 1.4209 1.3796 1.367 1.416 1.406 1.4706 1.4126 1.4404 1.4051 1.4109 1.441 1.5033 1.4286 1.0942 1.416 1.0916 1.4141 1.0952 1.3941 1.0931 1.0957 1.4202 1.0954 1.0952 1.1016 1.1016 1.1012 -DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = 0.001|-DE/DX = 0.0008|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 5 5 7 9 3 3 6 5 5 8 3 3 8 6 6 7 4 4 5 2 2 3 6 6 16 7 7 17 8 8 18 9 9 15 1 1 10 4 4 11 12 12 18 13 13 17 1 1 1 27 27 28 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 10 10 16 6 9 9 8 11 11 8 12 12 7 13 13 5 14 14 3 15 15 16 20 20 17 21 21 18 22 22 15 23 23 10 14 14 11 24 24 18 25 25 17 26 26 27 28 29 28 29 29 123.9045 107.5438 122.8077 129.6485 116.9809 111.4274 123.9006 124.672 105.7095 115.7667 138.5238 108.0202 129.4877 122.4921 107.2991 133.386 119.3149 119.2188 124.3074 116.4737 121.298 125.5737 113.1284 117.4254 122.7569 119.8177 117.0209 120.7827 122.1964 118.7714 120.744 120.4846 120.4458 120.1318 119.4224 121.3849 115.3714 123.2437 125.9363 114.9254 119.1383 121.5013 119.0382 119.4605 120.8994 119.632 119.4685 111.2708 111.251 103.0261 109.2946 110.9502 110.9495 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 15 15 15 7 7 10 10 5 5 10 10 5 5 7 7 16 16 9 9 3 3 9 9 3 3 6 6 5 5 11 11 5 5 8 8 3 3 12 12 3 3 8 8 6 6 7 7 4 4 5 5 2 2 3 3 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 12 12 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 17 17 17 15 15 19 19 19 5 5 5 5 7 7 7 7 10 10 10 10 9 9 16 16 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 18 18 18 10 14 27 28 29 6 9 6 9 8 12 8 12 2 15 2 15 5 14 11 24 8 11 8 11 4 14 4 14 7 13 7 13 16 20 16 20 6 13 6 13 17 21 17 21 18 22 18 22 15 23 15 23 1 14 1 14 4 24 4 24 18 25 18 25 17 26 17 26 1 10 1 10 13 26 13 -0.1287 179.866 61.0256 -61.1049 179.9654 -0.0255 179.9787 -179.9751 0.0291 0.0421 -179.9359 179.9871 0.0091 179.9296 -0.0682 -0.008 -180.0057 -0.0098 -180.0027 -0.0027 180.0001 -0.001 179.9684 -180.0052 -0.0359 -179.9741 0.0193 0.0307 -179.9759 0.0269 179.9898 -179.9314 0.0315 0.0213 -179.9649 179.9767 -0.0095 -0.0426 -180.0117 179.9373 -0.0318 180.0077 0.0257 0.0325 -179.9495 -179.9518 0.0418 0.0075 -179.9989 179.9729 -0.0234 -0.0202 -180.0165 0.0635 -179.9307 -179.9389 0.0669 -0.0036 179.9935 179.9831 -0.0199 -0.0102 179.9865 179.9716 -0.0317 0.0139 -179.9993 -179.9797 0.007 179.9809 -0.0245 -0.0228 179.9718 -0.0129 180.0004 179.9905 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942981 0.000000 3.715006 2.286456 0.000000 4.796554 5.533899 3.721653 0.000000 4.112497 3.572381 1.418224 2.386998 0.000000 5.540128 4.642376 2.357227 2.851228 1.430741 0.000000 5.076394 3.005800 1.439916 4.648256 2.287958 2.352421 0.000000 6.019021 4.363646 2.343041 4.268191 2.301875 1.464467 1.443692 0.000000 3.642881 4.167395 2.500809 1.371218 1.402940 2.495930 3.648120 3.658648 0.000000 2.503517 1.214684 1.418730 4.321043 2.470170 3.694840 2.617194 3.743277 2.953239 0.000000 6.344459 5.899765 3.627153 2.468528 2.395295 1.383497 3.730715 2.659163 2.826164 4.854214 0.000000 5.760899 3.127279 2.554272 6.026653 3.649829 3.680855 1.389323 2.481050 4.968411 3.275017 5.033578 0.000000 7.358617 5.442247 3.648127 5.462259 3.677276 2.616072 2.443066 1.389368 5.002024 4.998046 3.439562 2.862232 0.000000 2.292969 3.671643 2.853682 2.503630 2.419406 3.771677 4.257535 4.686809 1.448585 2.550164 4.269403 5.390436 6.074518 0.000000 1.368190 2.437414 2.442285 3.718507 2.746770 4.172717 3.859681 4.689925 2.435433 1.508962 5.017920 4.727728 6.049402 1.364518 0.000000 5.966450 6.207120 4.096318 1.352489 2.682130 2.399058 4.634469 3.849042 2.335505 5.038785 1.422885 6.011869 4.807329 3.705487 4.766437 0.000000 7.149345 4.516306 3.769279 6.897591 4.615983 4.234590 2.380285 2.797683 6.004950 4.652726 5.447713 1.401323 2.443618 6.619612 6.072789 6.633308 0.000000 7.835413 5.488049 4.188169 6.665210 4.628290 3.829243 2.765996 2.401580 6.020232 5.351548 4.804404 2.445010 1.402288 6.905037 6.623396 6.135310 1.400870 0.000000 1.453449 2.651599 4.262234 6.117457 5.037626 6.410320 5.420918 6.596656 4.868361 2.853669 7.394074 5.767465 7.838838 3.642276 2.435209 7.201365 7.162972 8.069781 0.000000 7.419814 6.806333 4.519992 3.429783 3.407016 2.165807 4.349974 3.049999 3.910194 5.823373 1.086042 5.529295 3.395748 5.354890 6.084074 2.183719 5.684889 4.797060 8.438044 0.000000 5.422297 2.545908 2.863663 6.557220 4.182231 4.513068 2.163681 3.472431 5.364241 3.088996 5.893655 1.091538 3.953736 5.501919 4.597914 6.732825 2.185289 3.442087 5.170837 6.487872 0.000000 8.158330 6.444063 4.500609 5.639946 4.240951 2.942926 3.440407 2.157610 5.437819 5.897688 3.328398 3.951012 1.088832 6.657387 6.814059 4.751233 3.430366 2.170737 8.751322 2.942886 5.042534 0.000000 2.510266 4.578246 3.947074 2.770733 3.411827 4.675602 5.347230 5.709082 2.195683 3.541246 4.948163 6.481213 7.088919 1.093392 2.146244 4.108001 7.712367 7.971316 3.963158 6.012194 6.560804 7.606237 0.000000 6.862891 7.290683 5.195195 2.072386 3.780430 3.396476 5.693329 4.801905 3.305992 6.111590 2.183160 7.058849 5.612696 4.571697 5.734572 1.098897 7.599586 6.986154 8.157853 2.511799 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13228 0.85938 0.94461 0.89240 1.09819 1.05295 1.29888 0.30439 0.19959 0.46333 1.13241 0.85924 0.96683 0.85352 1.32299 1.06663 1.03158 0.41339 0.19561 0.37093 1.15923 0.83089 0.82663 0.75949 0.97782 0.98586 1.11793 0.14438 0.10608 0.41911 1.15974 0.83032 0.88772 0.74937 1.09229 0.99830 0.83706 0.11603 0.04370 0.28054 1.17425 0.81365 0.75149 0.41372 0.96768 0.81043 0.83682 -0.06875 0.04474 0.21535 1.17429 0.81378 0.75540 0.38681 0.90204 0.94356 0.78947 -0.12212 -0.16640 0.21177 1.17435 0.81378 0.76088 0.33980 0.78652 0.96809 0.83012 -0.02337 -0.11212 0.20595 1.17428 0.81376 0.75111 0.43604 0.93950 0.88509 0.81037 -0.11303 -0.12685 0.21863 1.17429 0.81393 0.76183 0.34636 0.93086 0.88012 0.80253 -0.06504 0.09172 0.20974 1.17441 0.81386 0.78644 0.22489 0.87376 0.87883 0.78417 0.22384 0.06696 0.16547 1.17432 0.81402 0.74819 0.57049 0.94248 0.92365 0.77303 0.15103 -0.00362 0.23867 1.17431 0.81402 0.75005 0.55710 0.93698 0.93872 0.76886 0.05085 0.15277 0.22551 1.17433 0.81401 0.75092 0.55507 0.93071 0.94253 0.76373 0.08382 0.16283 0.23196 1.17431 0.81400 0.74926 0.54975 0.94108 0.91573 0.78389 0.13788 0.04601 0.22013 1.17440 0.81393 0.77328 0.33768 0.79002 0.93245 0.83056 0.01874 -0.08184 0.21465 1.17441 0.81414 0.76655 0.50690 0.86972 0.95575 0.76096 0.13852 0.17755 0.22748 1.17439 0.81410 0.75605 0.53267 0.91981 0.94200 0.75506 -0.01818 0.09559 0.23853 1.17437 0.81412 0.75448 0.51998 0.94672 0.91150 0.76467 0.15989 -0.03974 0.24033 1.17434 0.81423 0.75481 0.68284 0.98097 0.68017 0.98180 0.18534 0.04947 0.20223 0.51645 0.23726 0.50924 0.19344 0.51786 0.23313 0.50527 0.20652 0.51492 0.24429 0.51667 0.24768 0.51790 0.24783 0.51445 0.24365 0.51445 0.24373 0.51653 0.25539 -2.8357 1.0339 -0.0128 3.0184 -96.0225 -105.9493 -111.9005 9.5118 1.1411 1.0965 8.6016 -1.3252 -7.2764 9.5118 1.1411 1.0965 -54.7888 30.3073 -41.9755 -38.2978 42.5755 -11.8083 6.1393 12.8321 -15.6958 -1.7704 -3405.3903 -2330.9527 -161.9003 56.0338 -54.6507 62.1328 -87.8268 -72.4549 -110.8129 -908.0242 -692.6658 -452.2172 -13.1049 -17.9857 4.5650 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 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968732 0.000000 3.736817 2.346016 0.000000 4.845753 5.593074 3.706504 0.000000 4.161133 3.623811 1.394157 2.402907 0.000000 5.571874 4.663578 2.321889 2.885291 1.416013 0.000000 5.071302 2.995953 1.434969 4.664407 2.282300 2.344543 0.000000 6.038040 4.364795 2.326486 4.306964 2.301148 1.470565 1.440355 0.000000 3.691673 4.217095 2.471300 1.379575 1.406048 2.499462 3.639298 3.667213 0.000000 2.522280 1.269275 1.420891 4.325489 2.471689 3.674455 2.584581 3.720008 2.948382 0.000000 6.396971 5.949975 3.612905 2.490403 2.395736 1.412591 3.752979 2.696430 2.832313 4.856707 0.000000 5.729705 3.069107 2.568654 6.055191 3.658122 3.692420 1.405141 2.494685 4.968631 3.235167 5.077529 0.000000 7.391890 5.443594 3.655668 5.527245 3.697956 2.646436 2.460736 1.410899 5.034131 4.990317 3.499234 2.886313 0.000000 2.351660 3.723986 2.829123 2.494097 2.420689 3.764202 4.237043 4.682346 1.440964 2.549701 4.268290 5.371596 6.092057 0.000000 1.388523 2.467973 2.440642 3.746673 2.774756 4.183723 3.841100 4.693166 2.460828 1.503266 5.048141 4.694994 6.069796 1.394082 0.000000 6.021539 6.262724 4.077501 1.367040 2.686164 2.428039 4.651043 3.884686 2.341644 5.041564 1.428620 6.046872 4.868551 3.702449 4.798100 0.000000 7.136465 4.468149 3.791998 6.950660 4.638160 4.263313 2.405732 2.822590 6.025502 4.628561 5.511322 1.416046 2.465646 6.620305 6.060058 6.691262 0.000000 7.855669 5.472041 4.212254 6.734628 4.657934 3.866338 2.796799 2.431259 6.056160 5.344614 4.873773 2.474627 1.414126 6.924145 6.637239 6.204232 1.420197 0.000000 1.479617 2.783212 4.405425 6.228448 5.179747 6.534903 5.527850 6.717218 4.987161 2.997259 7.532900 5.840846 7.970524 3.753842 2.531657 7.327622 7.247591 8.188229 0.000000 7.481336 6.867082 4.522214 3.453740 3.418332 2.205717 4.393098 3.106875 3.923881 5.838253 1.094164 5.598432 3.476661 5.361506 6.123826 2.189218 5.775087 4.890199 8.589351 0.000000 5.362924 2.459008 2.881335 6.568766 4.184269 4.516840 2.176270 3.482596 5.350976 3.042006 5.927699 1.091639 3.977872 5.468632 4.543865 6.754373 2.200942 3.473211 5.214645 6.547964 0.000000 8.208749 6.458305 4.510440 5.718706 4.268007 2.983657 3.462478 2.184052 5.481755 5.899529 3.396768 3.981518 1.095240 6.687117 6.849224 4.825075 3.458501 2.184203 8.896290 3.033344 5.073099 0.000000 2.544073 4.615156 3.922125 2.774075 3.421071 4.683285 5.328424 5.714541 2.202882 3.531609 4.963177 6.459141 7.117780 1.093116 2.153038 4.123198 7.713420 7.997176 4.023274 6.033634 6.517689 7.651707 0.000000 6.918968 7.344225 5.173229 2.081349 3.781493 3.422682 5.707715 4.836057 3.311779 6.112197 2.183129 7.093023 5.674048 4.569232 5.765856 1.095742 7.658459 7.056189 8.278132 2.506235 7.831727 5.458220 4.802090 0.000000 7.815290 4.978096 4.716475 8.014354 5.671828 5.356845 3.401476 3.917899 7.040757 5.367562 6.604509 2.170501 3.450644 7.535411 6.848741 7.784877 1.095447 2.178823 7.743917 6.839793 2.529646 4.353591 8.625157 8.753862 0.000000 8.946391 6.506080 5.306462 7.682830 5.699980 4.797622 3.891832 3.425213 7.086587 6.431751 5.654364 3.457364 2.175022 8.000995 7.732434 7.039506 2.178711 1.095204 9.246640 5.493789 4.369698 2.511261 9.068010 7.812783 2.497743 0.000000 2.141360 2.552014 4.373128 6.542357 5.279821 6.566492 5.356559 6.607387 5.259652 2.997825 7.642797 5.528232 7.792369 4.156118 2.877209 7.557625 6.902805 7.907672 1.101606 8.667199 4.834954 8.752505 4.549768 8.541276 7.331823 8.940173 0.000000 2.141116 2.556300 4.375448 6.540698 5.280576 6.567601 5.359686 6.609847 5.258842 3.000349 7.642829 5.532235 7.795264 4.154802 2.877403 7.556499 6.906925 7.911327 1.101608 8.667299 4.839273 8.755060 4.547297 8.539647 7.336346 8.943961 1.796954 0.000000 2.033828 3.881185 5.437286 6.865398 6.097769 7.485192 6.607544 7.760805 5.724545 4.050482 8.396509 6.941775 9.038764 4.374515 3.348703 8.055264 8.347621 9.285652 1.101218 9.472186 6.299972 9.944138 4.385645 8.943461 8.829497 10.346309 1.814862 1.814857 0.000000 0.5551456 0.3567783 0.2174977 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= 208 208 208 208 208 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8156 LenP2D= 27393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -836.187691905636 -836.056161154811 0.131530750825 -836.390883920648 -0.334722765838 -836.410845561216 -0.019961640568 -836.457593443388 -0.046747882172 -836.468770487004 -0.011177043616 -836.470852813666 -0.002082326662 -836.470932213725 -0.000079400059 -836.470960681866 -0.000028468140 -836.470963798509 -0.000003116643 -836.471004861148 -0.000041062639 -836.471005289179 -0.000000428030 -836.471005171578 0.000000117601 -836.471005489385 -0.000000317807 -836.471005507792 -0.000000018407 -836.471005509179 -0.000000001387 -836.471005509288 -0.000000000109 -836.471005509345 -0.000000000057 -836.471005509344 0.000000000001 -836.471005509 19 8.331987111874e+02 -4.617173865181e+03 1.613399623161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11566205e+00 4.06774911e-01 -5.03128573e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004237477 -0.000131926 0.000138128 -0.001819456 0.076313936 0.007244847 -0.004856145 -0.031969192 -0.003186222 0.011759624 -0.003440882 0.000110847 -0.010932337 0.006701244 0.000159176 0.013104747 0.028588885 0.003270028 0.010400362 -0.008719535 -0.000433608 0.016172405 0.001537283 0.000789733 0.001447990 0.009498322 0.000976994 -0.006291484 -0.067160880 -0.006704672 -0.001601216 -0.016286634 -0.001619479 0.008354132 0.010409989 0.001327473 -0.008938272 -0.004662627 -0.000791818 -0.012156535 -0.031544538 -0.003500339 -0.004600640 0.007726566 0.000579219 -0.005013047 -0.009330123 -0.001080018 -0.004175591 0.011254224 0.000908490 -0.012585066 -0.002221821 -0.000709693 0.016043768 0.004841436 0.001095419 -0.004108326 -0.004001044 -0.000562894 0.000257554 0.000085120 0.000017871 -0.002913140 -0.003042459 -0.000404468 0.000870135 0.002498578 0.000272329 -0.000347896 0.001716075 0.000151889 -0.001376183 0.002407603 0.000185463 -0.003861456 0.000686916 -0.000083807 0.000261715 0.005267823 0.002053946 0.000361212 0.005535092 -0.001006068 0.002305670 0.007442568 0.000801234 0.076313936 0.013606834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -836.482087060160 -836.482283056695 -0.000195996534 -836.482181019577 0.000102037118 -836.482312271168 -0.000131251591 -836.482318381111 -0.000006109943 -836.482391922341 -0.000073541230 -836.482390773383 0.000001148958 -836.482392428525 -0.000001655141 -836.482392508159 -0.000000079634 -836.482392639201 -0.000000131042 -836.482392646042 -0.000000006841 -836.482392646259 -0.000000000217 -836.482392646255 0.000000000005 -836.482392646259 -0.000000000004 -836.482392646 14 8.325235614578e+02 -4.597449089116e+03 1.603981006217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805843 -18.760488 -14.085311 -14.008609 -10.033298 -9.994105 -9.968177 -9.960877 -9.959465 -9.948557 -9.945456 -9.943718 -9.938227 -9.931474 -9.927968 -9.925005 -9.924359 -9.923132 -9.922554 -0.989764 -0.969057 -0.927759 -0.871174 -0.801937 -0.765144 -0.749351 -0.707022 -0.696528 -0.691441 -0.648617 -0.618087 -0.606265 -0.588217 -0.558349 -0.542165 -0.517280 -0.493762 -0.483434 -0.463191 -0.459335 -0.440571 -0.437981 -0.417300 -0.409965 -0.409640 -0.406799 -0.397132 -0.387215 -0.376718 -0.366945 -0.359132 -0.357061 -0.351063 -0.332206 -0.321901 -0.319657 -0.304292 -0.297902 -0.288229 -0.259581 -0.228716 -0.228185 -0.224134 -0.215351 -0.196932 -0.113297 -0.069586 -0.053980 -0.037330 -0.017768 0.026859 0.030595 0.074408 0.088635 0.096580 0.099522 0.106090 0.114144 0.118477 0.123110 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22.236411 22.423390 22.467859 22.505359 22.520702 22.543944 22.564903 22.585807 22.603637 22.646325 22.676799 22.683121 22.725653 22.762686 22.788219 31.507035 31.537134 41.539681 41.564494 29.116488 29.116980 22.043536 22.046480 15.956159 15.956813 15.953534 15.952871 15.948742 15.958518 15.956012 15.952178 15.952441 15.954712 15.954757 15.953314 15.955974 15.954265 15.956096 2.368817 2.485309 2.146693 1.866413 1.575784 1.588202 1.797637 1.735410 1.719814 1.709311 1.667427 1.738882 1.629847 1.663080 1.622859 1.532633 1.633167 1.490412 1.519375 1.416704 1.637373 1.153438 1.485231 1.348855 1.403051 1.211651 1.478256 1.628133 1.460943 1.553488 1.274373 1.742447 1.076210 1.518021 1.546630 1.455332 1.287611 1.616494 2.237366 1.266315 1.358150 2.407343 1.294804 1.493314 1.912185 1.867121 1.752153 1.539157 1.680131 1.614763 1.801919 1.875415 2.130005 1.604444 1.274386 1.314803 1.980524 1.565009 1.438290 2.035255 1.538552 1.932713 1.481304 1.476158 1.513726 1.619406 1.975922 1.537422 1.145668 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57.395639 57.406754 57.397677 57.404187 57.398957 57.392001 57.389218 57.386566 80.072712 80.067954 105.843080 105.840574 8.325235614578D+02 PT1096.600S 2018-02-21T07:46:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.246001 -0.213141 -0.327414 0.004916 0.040616 0.311400 0.255997 0.211081 0.053656 0.007369 -0.332252 -0.369179 -0.409919 -0.332042 0.196121 -0.391987 -0.210014 -0.246324 -0.506212 0.246284 0.297323 0.249011 0.288210 0.240781 0.235652 0.234265 0.241896 0.241821 0.228087 0.00000 -9.99410 -9.96818 -9.96088 -9.95946 -9.94856 -9.94546 -9.94372 -9.93823 -9.93147 -9.92797 -9.92500 -9.92436 -9.92313 -9.92255 -0.98976 -0.96906 -0.92776 -0.87117 -0.80194 -0.76514 -0.74935 -0.70702 -0.69653 -0.69144 -0.64862 -0.61809 -0.60626 -0.58822 -0.55835 -0.54217 -0.51728 -0.49376 -0.48343 -0.46319 -0.45933 -0.44057 -0.43798 -0.41730 -0.40997 -0.40964 -0.40680 -0.39713 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80584 -18.76049 -14.08531 -14.00861 -10.03330 -9.99410 -9.96818 -9.96088 -9.95946 -9.94856 -9.94546 -9.94372 -9.93823 -9.93147 -9.92797 -9.92500 -9.92436 -9.92313 -9.92255 -0.98976 -0.96906 -0.92776 -0.87117 -0.80194 -0.76514 -0.74935 -0.70702 -0.69653 -0.69144 -0.64862 -0.61809 -0.60626 -0.58822 -0.55835 -0.54217 -0.51728 -0.49376 -0.48343 -0.46319 -0.45933 -0.44057 -0.43798 -0.41730 -0.40997 -0.40964 -0.40680 -0.39713 -0.38721 -0.37672 -0.36694 -0.35913 -0.35706 -0.35106 -0.33221 -0.32190 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0.87958 0.80274 -0.05601 0.08331 0.20981 1.17447 0.81389 0.78360 0.26267 0.86470 0.86290 0.77635 0.22059 0.05382 0.17814 1.17436 0.81404 0.74819 0.58261 0.93658 0.91200 0.76683 0.14590 0.00224 0.24328 1.17435 0.81403 0.75087 0.56687 0.93223 0.93289 0.76163 0.04297 0.15238 0.22692 1.17437 0.81403 0.75066 0.56778 0.92084 0.93613 0.75911 0.08562 0.15547 0.23604 1.17433 0.81402 0.75010 0.55621 0.94432 0.90495 0.77884 0.13616 0.04356 0.22636 1.17446 0.81397 0.77149 0.35808 0.78429 0.91844 0.82149 0.01905 -0.08574 0.21542 1.17443 0.81415 0.76750 0.50874 0.86433 0.95442 0.75783 0.13436 0.17372 0.23149 1.17442 0.81412 0.75588 0.54719 0.91225 0.93598 0.74938 -0.01616 0.09513 0.24289 1.17441 0.81414 0.75457 0.53156 0.94088 0.90367 0.75975 0.15409 -0.03414 0.24431 1.17439 0.81428 0.75370 0.68296 0.96744 0.67427 0.97960 0.18075 0.05664 0.20748 0.51272 0.24468 0.50757 0.18964 0.51487 0.23994 0.50524 0.20765 0.51573 0.24177 0.51458 0.25275 0.51505 0.25338 0.51093 0.24619 0.51097 0.24640 0.51367 0.25757 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 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.268914 -0.255939 -0.310520 -0.009336 0.065354 0.294993 0.244095 0.204528 0.056029 0.008857 -0.326031 -0.355134 -0.400062 -0.328846 0.209052 -0.380978 -0.211101 -0.243233 -0.491514 0.242603 0.302788 0.245190 0.287108 0.242499 0.232670 0.231576 0.242881 0.242628 0.228755 0.00000 -1.07093924e+00 3.52795799e-01 -9.48804941e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7221 0.8967 -0.0241 2.8661 -94.3251 -105.4236 -112.4330 10.3239 1.3195 1.2116 9.7355 -1.3631 -8.3724 10.3239 1.3195 1.2116 -44.9220 32.8779 -41.9518 -34.8484 49.7414 -10.6612 7.4666 13.5495 -15.4179 -1.2017 -3379.6435 -2368.7044 -163.8502 75.2965 -49.3985 72.6698 -87.2664 -73.7392 -114.1484 -901.2792 -701.5832 -463.5523 -9.6805 -15.1476 2.3904 0 -836.4823926 5.973E-9 5.21E-4 7.2381118,-1.0134082,-6.2247036,7.6755299,0.9810139,0.9008131 C01 [X(C15H10N2O2)] -1.0709392 0.3527958 -0.009488 @ -0.000926563 -0.001215179 -0.000147327 -0.000005920 0.000971597 0.000101958 0.001311455 0.001960691 0.000225924 -0.000041747 -0.000318453 -0.000029218 -0.000044268 -0.000677820 -0.000065181 -0.000607901 -0.000725991 -0.000078663 -0.000339816 0.000289021 0.000019995 -0.000038852 -0.000109331 -0.000040497 0.000346666 0.000345068 0.000059339 -0.000185781 -0.002698633 -0.000264594 0.000471746 0.000197147 0.000038355 -0.000462000 -0.000075020 -0.000012239 0.000165014 0.000169247 0.000021084 -0.000412402 -0.000136772 -0.000039342 0.000673747 0.001649064 0.000179946 -0.000775990 0.000120621 -0.000025223 0.000118610 -0.000316782 -0.000022598 0.000289967 -0.000006962 0.000009009 0.000190087 0.000338633 0.000067705 0.000188772 0.000046114 0.000013667 0.000054464 -0.000162218 -0.000008325 0.000135859 0.000112410 0.000016754 -0.000092288 0.000123630 0.000002925 0.000052023 -0.000136183 -0.000013410 -0.000071470 -0.000097414 -0.000012506 0.000088889 0.000085096 0.000015001 0.000068996 0.000006280 -0.000282478 0.000045363 -0.000046671 0.000256479 -0.000196657 0.000308810 0.000013458 240.17269999999985 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259218 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-454.inp" -scrdir="/scratch/" chk=000259218-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259218 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.002741 0.000524 0.009258 0.002464 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.693563e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.4620913070 210 496 210 65 65 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 29 29 29 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 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.968732 0.000000 3.736817 2.346015 0.000000 4.845753 5.593074 3.706505 0.000000 4.161133 3.623812 1.394158 2.402907 0.000000 5.571874 4.663578 2.321888 2.885290 1.416013 0.000000 5.071301 2.995953 1.434968 4.664407 2.282300 2.344543 0.000000 6.038039 4.364795 2.326486 4.306964 2.301148 1.470565 1.440355 0.000000 3.691674 4.217095 2.471300 1.379575 1.406047 2.499461 3.639298 3.667213 0.000000 2.522279 1.269275 1.420892 4.325489 2.471689 3.674455 2.584581 3.720008 2.948382 0.000000 6.396971 5.949975 3.612905 2.490403 2.395736 1.412590 3.752978 2.696430 2.832313 4.856707 0.000000 5.729704 3.069107 2.568653 6.055191 3.658122 3.692420 1.405141 2.494685 4.968630 3.235167 5.077528 0.000000 7.391891 5.443594 3.655668 5.527246 3.697957 2.646437 2.460737 1.410900 5.034131 4.990318 3.499234 2.886314 0.000000 2.351659 3.723987 2.829123 2.494097 2.420689 3.764202 4.237043 4.682346 1.440965 2.549701 4.268291 5.371596 6.092058 0.000000 1.388522 2.467973 2.440643 3.746674 2.774757 4.183723 3.841100 4.693167 2.460829 1.503265 5.048142 4.694993 6.069797 1.394082 0.000000 6.021538 6.262724 4.077502 1.367040 2.686164 2.428038 4.651042 3.884685 2.341644 5.041564 1.428620 6.046871 4.868551 3.702450 4.798100 0.000000 7.136464 4.468149 3.791998 6.950661 4.638161 4.263314 2.405733 2.822591 6.025502 4.628562 5.511322 1.416046 2.465646 6.620306 6.060058 6.691262 0.000000 7.855669 5.472041 4.212254 6.734628 4.657934 3.866339 2.796800 2.431260 6.056160 5.344615 4.873773 2.474628 1.414126 6.924146 6.637240 6.204232 1.420198 0.000000 1.479617 2.783212 4.405425 6.228449 5.179747 6.534902 5.527850 6.717218 4.987162 2.997259 7.532900 5.840846 7.970524 3.753842 2.531657 7.327623 7.247591 8.188229 0.000000 7.481335 6.867081 4.522214 3.453739 3.418332 2.205717 4.393098 3.106875 3.923880 5.838253 1.094164 5.598432 3.476662 5.361506 6.123826 2.189217 5.775088 4.890200 8.589351 0.000000 5.362924 2.459008 2.881335 6.568767 4.184270 4.516840 2.176270 3.482597 5.350976 3.042006 5.927700 1.091639 3.977872 5.468632 4.543865 6.754374 2.200943 3.473212 5.214644 6.547964 0.000000 8.208749 6.458304 4.510440 5.718706 4.268007 2.983657 3.462479 2.184052 5.481755 5.899529 3.396767 3.981519 1.095240 6.687117 6.849224 4.825075 3.458501 2.184203 8.896290 3.033344 5.073099 0.000000 2.544073 4.615157 3.922126 2.774075 3.421071 4.683284 5.328424 5.714541 2.202882 3.531609 4.963177 6.459140 7.117780 1.093116 2.153038 4.123198 7.713420 7.997177 4.023274 6.033633 6.517689 7.651707 0.000000 6.918968 7.344226 5.173229 2.081349 3.781493 3.422682 5.707714 4.836057 3.311779 6.112197 2.183130 7.093023 5.674049 4.569233 5.765857 1.095742 7.658460 7.056189 8.278132 2.506235 7.831728 5.458220 4.802090 0.000000 7.815290 4.978096 4.716475 8.014354 5.671829 5.356846 3.401477 3.917899 7.040756 5.367563 6.604509 2.170502 3.450643 7.535411 6.848742 7.784877 1.095446 2.178823 7.743917 6.839793 2.529647 4.353591 8.625158 8.753862 0.000000 8.946390 6.506080 5.306462 7.682830 5.699980 4.797622 3.891832 3.425213 7.086587 6.431751 5.654363 3.457364 2.175021 8.000994 7.732434 7.039506 2.178710 1.095203 9.246639 5.493789 4.369698 2.511261 9.068010 7.812783 2.497743 0.000000 2.141359 2.552014 4.373127 6.542357 5.279820 6.566491 5.356558 6.607386 5.259652 2.997825 7.642797 5.528231 7.792368 4.156117 2.877208 7.557624 6.902804 7.907672 1.101606 8.667198 4.834954 8.752504 4.549768 8.541276 7.331823 8.940172 0.000000 2.141116 2.556300 4.375448 6.540698 5.280576 6.567600 5.359686 6.609847 5.258842 3.000349 7.642829 5.532234 7.795264 4.154802 2.877403 7.556499 6.906925 7.911328 1.101608 8.667299 4.839272 8.755060 4.547298 8.539648 7.336346 8.943960 1.796954 0.000000 2.033828 3.881186 5.437287 6.865398 6.097769 7.485191 6.607544 7.760805 5.724545 4.050482 8.396510 6.941775 9.038764 4.374515 3.348702 8.055264 8.347621 9.285653 1.101219 9.472186 6.299972 9.944138 4.385645 8.943461 8.829498 10.346309 1.814863 1.814857 0.000000 C15H10N2O2 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 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,17,13,12,11,16,14,8,6,9,7,15,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:29OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s5;s3;s6s7;s4s5;s2s3;s6;s7;s8;s9;s1s10s14;s4s11;s12;s13s17;s1;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5551456 0.3567783 0.2174977 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= 9045 NPrTT= 47400 LenC2= 8156 LenP2D= 27393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.98D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -836.209164434489 -836.271874986147 -0.062710551658 -836.369314633152 -0.097439647005 -833.748768279516 2.620546353635 -836.155644248931 -2.406875969415 -836.445505367153 -0.289861118222 -836.474650534482 -0.029145167329 -836.481612062798 -0.006961528316 -836.482393758711 -0.000781695913 -836.482457961428 -0.000064202717 -836.482465718023 -0.000007756595 -836.482392873511 0.000072844511 -836.482389298118 0.000003575394 -836.482393397896 -0.000004099779 -836.482393388052 0.000000009844 -836.482393474724 -0.000000086672 -836.482393483433 -0.000000008709 -836.482393483921 -0.000000000488 -836.482393483983 -0.000000000062 -836.482393483997 -0.000000000014 -836.482393484 20 8.325234005081e+02 -4.597448643804e+03 1.603980758505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138706. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.05D-14 1.11D-09 XBig12= 1.04D+03 1.95D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.05D-14 1.11D-09 XBig12= 3.98D+02 3.64D+00. 87 vectors produced by pass 2 Test12= 1.05D-14 1.11D-09 XBig12= 3.48D+00 1.69D-01. 87 vectors produced by pass 3 Test12= 1.05D-14 1.11D-09 XBig12= 2.49D-03 4.35D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.11D-09 XBig12= 4.00D-07 6.33D-05. 20 vectors produced by pass 5 Test12= 1.05D-14 1.11D-09 XBig12= 4.42D-11 5.74D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.11D-09 XBig12= 4.81D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.608 -10.097 252.542 0.003 -0.005 72.676 569.786 -91.946 662.544 -0.003 -0.017 111.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2096.300S 2018-02-21T07:54:58.000+01:00 -18.80584 -18.76049 -14.08531 -14.00861 -10.03329 -9.99409 -9.96819 -9.96088 -9.95946 -9.94856 -9.94546 -9.94372 -9.93824 -9.93148 -9.92798 -9.92500 -9.92438 -9.92315 -9.92257 -0.98976 -0.96906 -0.92776 -0.87117 -0.80194 -0.76515 -0.74935 -0.70702 -0.69653 -0.69145 -0.64862 -0.61809 -0.60626 -0.58822 -0.55835 -0.54217 -0.51728 -0.49376 -0.48344 -0.46319 -0.45934 -0.44057 -0.43798 -0.41730 -0.40997 -0.40964 -0.40680 -0.39713 -0.38722 -0.37672 -0.36695 -0.35913 -0.35707 -0.35107 -0.33221 -0.32191 -0.31967 -0.30429 -0.29790 -0.28823 -0.25958 -0.22872 -0.22818 -0.22414 -0.21535 -0.19693 -0.11330 -0.06959 -0.05398 -0.03734 -0.01777 0.02686 0.03060 0.07437 0.08864 0.09656 0.09952 0.10610 0.11415 0.11847 0.12311 0.13135 0.13628 0.15213 0.15361 0.15737 0.16693 0.17494 0.18029 0.18249 0.19623 0.20685 0.21031 0.21888 0.21958 0.23230 0.24051 0.24400 0.24963 0.25991 0.26654 0.27059 0.27291 0.27304 0.27715 0.29174 0.30497 0.31113 0.31302 0.31524 0.31855 0.32385 0.34285 0.35066 0.35153 0.35531 0.35593 0.35872 0.36635 0.36706 0.37102 0.39074 0.39721 0.40091 0.40294 0.40945 0.42363 0.43403 0.44558 0.44839 0.45970 0.47433 0.47980 0.49745 0.49752 0.51183 0.53276 0.53574 0.54226 0.56309 0.57326 0.58655 0.60258 0.60999 0.61400 0.64458 0.65336 0.65450 0.66619 0.68413 0.68498 0.71948 0.74583 0.74638 0.78420 0.78862 0.82195 0.83554 0.83931 0.85735 0.86854 0.89988 0.92210 0.92953 0.94120 0.95539 0.96717 0.97932 0.99597 1.00725 1.01309 1.04516 1.06478 1.08064 1.08879 1.10967 1.13854 1.14077 1.15011 1.18021 1.18659 1.20002 1.22527 1.25399 1.31994 1.35362 1.38788 1.45162 1.48063 1.49676 1.71453 1.77871 22.23641 22.42338 22.46786 22.50536 22.52070 22.54394 22.56489 22.58581 22.60363 22.64632 22.67679 22.68311 22.72565 22.76268 22.78821 31.50703 31.53714 41.53968 41.56450 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 27 28 29 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.268924 -0.256034 -0.310741 -0.009229 0.065936 0.294839 0.244475 0.204226 0.055604 0.009080 -0.325920 -0.355423 -0.399954 -0.328861 0.209054 -0.381081 -0.211094 -0.243195 -0.491557 0.242601 0.302856 0.245201 0.287099 0.242513 0.232680 0.231581 0.242883 0.242633 0.228751 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 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.268924 -0.256034 -0.310741 -0.009229 0.065936 0.294839 0.244475 0.204226 0.055604 0.009080 -0.083319 -0.052566 -0.154753 -0.041762 0.209054 -0.138568 0.021586 -0.011614 0.222710 0.00000 -1.01781942e+00 -4.85393729e-01 1.16658276e-03 2.67607748e+02 -1.00968620e+01 2.52541814e+02 3.07952505e-03 -4.96859820e-03 7.26760765e+01 -45.5919 -0.0008 0.0004 0.0006 0.9045 5.3678 10.2648 74.5055 106.2253 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 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|A|A|A|A|A|A|A|A|A -45.5602 74.5043 106.2232 115.6081 154.6592 154.9200 198.4404 248.4386 274.2258 291.2848 322.1153 339.5722 354.9904 392.9263 438.9590 440.8341 453.9185 470.2626 524.6094 548.2091 588.2447 596.0372 623.7237 627.7237 669.0693 698.8356 732.2345 757.5145 764.6604 768.9211 795.1494 823.2340 840.1829 881.0942 889.4997 895.4572 937.4123 952.4361 961.3801 977.3478 995.6601 1017.1894 1041.2004 1071.6722 1105.2307 1129.0748 1130.9803 1153.2835 1171.1746 1184.2456 1247.4549 1273.1228 1288.0283 1291.8271 1315.1327 1324.7758 1366.3714 1393.8829 1423.0033 1433.8866 1441.3138 1450.3782 1453.6840 1455.7169 1478.5888 1553.1350 1569.6412 1581.2184 1593.7707 1616.3272 1630.2017 3005.1723 3119.2556 3128.1401 3134.6314 3137.2610 3146.8786 3164.4612 3165.6206 3180.5404 3193.5801 3.1380 6.4244 5.6431 6.6206 3.6115 4.5224 1.1516 4.4973 4.6256 5.3128 7.7645 5.0401 6.4107 9.7304 3.2214 6.0183 5.4219 9.1436 5.5591 3.3658 4.4424 8.5348 5.5191 6.8664 5.4766 6.3734 10.2418 6.3514 2.0861 2.2182 2.9348 7.2335 1.4267 1.4658 1.4716 8.4794 8.5215 1.4110 1.3886 5.0352 1.3198 2.0718 2.2529 2.8934 1.2364 2.7882 1.6432 1.5533 1.4424 1.5166 2.6872 3.1464 2.1848 3.2085 2.1311 7.3698 3.4143 5.4586 2.0400 3.2563 1.5581 2.2736 1.0525 1.0942 3.9869 8.0268 7.6537 8.3914 7.3570 9.2854 8.5764 1.0280 1.1054 1.1062 1.0863 1.0887 1.0918 1.0968 1.0978 1.0926 1.0962 0.0038 0.0210 0.0375 0.0521 0.0509 0.0639 0.0267 0.1635 0.2049 0.2656 0.4747 0.3424 0.4760 0.8851 0.3657 0.6891 0.6582 1.1914 0.9014 0.5960 0.9057 1.7864 1.2650 1.5941 1.4444 1.8339 3.2354 2.1473 0.7187 0.7727 1.0933 2.8883 0.5934 0.6705 0.6860 4.0060 4.4119 0.7542 0.7562 2.8338 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