Gaussian 09 GINC-KIMIK2073 CBGUSER 000298943 EM64L-G09RevD.01 20-Apr-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 251.11780959999982 0 1 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1190.inp" -scrdir="/scratch/" chk=000298943.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 17 17 17 9 15 10 16 16 18 9 11 12 10 13 14 19 15 20 14 21 22 18 17 1.334 1.3364 1.3353 1.3938 1.4236 1.4047 1.3793 1.1913 1.1556 1.4255 1.4034 1.4468 1.4032 1.3907 1.391 1.0895 1.3688 1.0766 1.4125 1.0915 1.0918 1.4186 1.5498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 9 11 4 4 8 5 5 9 8 8 14 8 8 15 10 10 14 11 11 13 4 4 12 5 5 6 1 1 1 2 2 3 4 5 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 17 17 17 15 16 11 12 12 8 10 10 9 13 13 14 19 19 15 20 20 14 21 21 13 22 22 12 18 18 6 17 17 2 3 16 3 16 16 104.146 118.6712 119.5721 105.6873 134.7406 111.162 127.7778 121.0597 122.0683 118.8251 118.8741 118.6352 120.146 121.2188 106.5272 125.5432 127.9296 119.9499 119.7589 120.2886 121.9064 119.7445 118.3488 112.4772 113.8561 133.6666 126.8712 104.3581 128.7665 105.6936 105.8328 113.3876 105.7049 112.6564 112.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 7 7 18 18 15 15 3 3 -1 -2 180.6598 estimate D2E/DX2|estimate D2E/DX2 179.9464 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 15 15 9 9 16 16 10 10 11 11 12 12 9 9 12 12 9 9 11 11 4 4 8 8 5 5 9 9 8 8 19 19 8 8 20 20 10 10 21 21 5 5 5 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 9 9 15 15 10 10 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 17 8 10 12 18 9 13 6 17 4 10 4 10 14 19 14 19 15 20 15 20 5 13 5 13 14 21 14 21 13 22 13 22 4 18 4 18 11 22 11 22 1 2 3 1 2 3 0.1594 179.9157 -0.1349 179.938 78.9402 -106.6646 2.2437 -178.4551 179.8563 0.0811 -0.1289 -179.9041 -0.0046 179.9503 179.9754 -0.0698 0.0409 -179.9019 -179.941 0.1162 -5.7266 179.8808 174.0081 -0.3844 -173.9692 5.4446 0.6075 -179.9787 0.2371 -179.96 -179.7173 0.0857 0.0588 179.9666 179.9998 -0.0924 -0.5487 179.6457 -179.9594 0.235 0.3189 -119.6728 120.6749 179.6019 59.6102 -60.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 6786 NPrTT= 36436 LenC2= 5930 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.89D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00870 0.01745 0.01846 0.01877 0.02001 0.02037 0.02055 0.02072 0.02111 0.02128 0.02152 0.02275 0.03047 0.03472 0.04213 0.06886 0.07516 0.10287 0.10976 0.14332 0.15802 0.15983 0.16008 0.19289 0.21158 0.22164 0.23114 0.23822 0.24486 0.24983 0.25051 0.25127 0.25477 0.26263 0.26947 0.28255 0.31896 0.34578 0.34612 0.34875 0.35368 0.36492 0.37509 0.38736 0.41479 0.42294 0.42558 0.43541 0.44731 0.44956 0.46487 0.46752 0.48876 0.49425 0.50343 0.57386 0.58130 1.06574 1.28857 RFO step: Lambda=-4.59003721D-07. 1 2 3 0.00187694 0.00000356 0.00000000 0.00000181 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65650 2.66775 2.63958 2.64435 2.70623 2.70092 2.63706 2.33118 2.26103 2.69611 2.68157 2.73774 2.65288 2.65304 2.66134 2.06707 2.62017 2.05572 2.69108 2.06734 2.06760 2.67877 2.93302 1.83131 2.07740 2.08691 1.84502 2.35116 1.93886 2.21548 2.12881 2.13834 2.07703 2.06501 2.06323 2.11110 2.10885 1.87071 2.22398 2.18849 2.10007 2.07311 2.11001 2.12217 2.09157 2.06945 1.93885 2.04336 2.30098 2.22609 1.87302 2.18389 1.87894 1.88496 1.95100 1.88154 1.93426 1.93062 3.16262 3.13664 0.00559 3.13719 -0.00221 3.14084 1.03158 -2.19177 0.07275 -3.08857 3.12172 -0.01045 -0.00677 -3.13895 -0.00351 -3.14018 3.12034 -0.01633 0.00513 -3.13893 -3.12043 0.01870 -0.04975 -3.11012 3.08085 0.02048 -3.07996 0.06200 -0.01667 3.12529 0.00707 -3.13586 -3.13945 0.00081 -0.00188 3.13798 -3.14107 -0.00121 0.00315 -3.13713 -3.13882 0.00409 1.00514 -1.09094 3.10636 -2.15558 2.03153 -0.05436 0.00014 -0.00033 -0.00001 -0.00003 -0.00006 0.00013 -0.00010 0.00006 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00006 0.00001 0.00000 0.00006 0.00005 0.00003 -0.00006 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00023 -0.00009 -0.00004 -0.00007 0.00015 -0.00007 -0.00002 -0.00010 0.00003 0.00002 0.00001 0.00000 -0.00007 -0.00006 0.00000 -0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00003 -0.00007 0.00000 -0.00009 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00003 -0.00005 -0.00004 0.00009 0.00005 -0.00003 -0.00002 0.00000 0.00006 -0.00006 -0.00007 0.00011 -0.00004 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00007 -0.00003 -0.00001 0.00000 -0.00021 0.00009 0.00015 -0.00002 -0.00011 -0.00006 -0.00024 -0.00010 0.00031 0.00008 -0.00050 -0.00049 -0.00010 0.00021 0.00005 -0.00008 0.00009 -0.00004 0.00012 0.00002 0.00007 -0.00003 0.00011 0.00000 0.00016 0.00005 -0.00016 -0.00016 -0.00001 -0.00002 0.00006 0.00010 0.00006 0.00010 -0.00008 -0.00007 0.00002 0.00003 -0.00027 0.00001 -0.00016 0.00012 -0.00002 -0.00003 -0.00005 -0.00006 0.00161 0.00166 0.00146 0.00191 0.00196 0.00176 0.00027 -0.00081 -0.00010 -0.00012 -0.00030 0.00046 -0.00037 0.00011 -0.00010 0.00008 0.00003 0.00001 -0.00001 -0.00015 -0.00010 0.00001 0.00001 -0.00001 0.00012 -0.00004 0.00000 0.00008 0.00018 0.00008 0.00003 -0.00008 -0.00005 0.00013 -0.00004 0.00014 -0.00012 0.00010 -0.00038 0.00023 0.00011 -0.00012 0.00001 -0.00004 0.00016 -0.00012 -0.00015 0.00020 -0.00005 0.00000 0.00001 -0.00002 0.00005 0.00014 -0.00019 0.00001 0.00003 -0.00004 0.00010 -0.00010 -0.00043 0.00009 0.00037 -0.00002 -0.00004 0.00097 0.00253 0.00136 -0.00322 -0.00120 -0.00306 -0.00378 0.00141 0.00155 -0.00111 -0.00001 -0.00101 0.00010 -0.00023 -0.00003 -0.00038 -0.00018 -0.00102 0.00018 -0.00088 0.00032 0.00076 0.00150 -0.00053 0.00022 0.00052 0.00038 -0.00017 -0.00031 0.00027 0.00029 0.00007 0.00009 0.00266 0.00025 0.00149 -0.00092 -0.00007 -0.00009 0.00007 0.00006 0.00177 0.00169 0.00135 0.00191 0.00183 0.00149 0.00033 -0.00105 -0.00019 -0.00016 -0.00037 0.00061 -0.00045 0.00009 -0.00020 0.00011 0.00005 0.00002 -0.00002 -0.00022 -0.00016 0.00002 0.00000 -0.00002 0.00018 -0.00006 0.00000 0.00010 0.00012 0.00007 -0.00006 -0.00013 -0.00009 0.00022 -0.00002 0.00015 -0.00014 0.00004 -0.00042 0.00032 0.00016 -0.00014 -0.00001 -0.00004 0.00023 -0.00018 -0.00023 0.00032 -0.00009 0.00002 0.00000 -0.00001 0.00007 0.00017 -0.00024 -0.00002 0.00010 -0.00007 0.00008 -0.00009 -0.00064 0.00019 0.00051 -0.00003 -0.00015 0.00091 0.00230 0.00126 -0.00291 -0.00112 -0.00356 -0.00427 0.00131 0.00176 -0.00106 -0.00009 -0.00092 0.00005 -0.00010 0.00000 -0.00030 -0.00020 -0.00090 0.00019 -0.00072 0.00037 0.00059 0.00134 -0.00054 0.00020 0.00059 0.00048 -0.00011 -0.00022 0.00019 0.00022 0.00009 0.00012 0.00240 0.00026 0.00133 -0.00080 -0.00009 -0.00011 0.00002 0.00000 0.00338 0.00335 0.00281 0.00382 0.00379 0.00325 2.65683 2.66670 2.63938 2.64419 2.70586 2.70153 2.63661 2.33127 2.26083 2.69622 2.68162 2.73776 2.65286 2.65282 2.66118 2.06709 2.62017 2.05570 2.69126 2.06727 2.06760 2.67887 2.93314 1.83139 2.07735 2.08678 1.84493 2.35137 1.93884 2.21563 2.12866 2.13839 2.07661 2.06534 2.06339 2.11095 2.10884 1.87067 2.22421 2.18830 2.09984 2.07342 2.10992 2.12219 2.09156 2.06944 1.93891 2.04352 2.30074 2.22607 1.87312 2.18382 1.87903 1.88486 1.95036 1.88173 1.93477 1.93058 3.16247 3.13755 0.00789 3.13845 -0.00512 3.13971 1.02803 -2.19604 0.07407 -3.08680 3.12066 -0.01054 -0.00769 -3.13889 -0.00362 -3.14018 3.12003 -0.01653 0.00423 -3.13874 -3.12115 0.01907 -0.04916 -3.10878 3.08030 0.02068 -3.07938 0.06248 -0.01678 3.12508 0.00726 -3.13564 -3.13935 0.00093 0.00052 3.13824 -3.13974 -0.00202 0.00307 -3.13724 -3.13880 0.00408 1.00852 -1.08759 3.10917 -2.15176 2.03532 -0.05111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000044 0.006469 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.333846e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 5 6 7 8 8 8 9 10 11 11 12 12 13 13 14 15 16 17 17 17 9 15 10 16 16 18 9 11 12 10 13 14 19 15 20 14 21 22 18 17 1.4058 1.4117 1.3968 1.3993 1.4321 1.4293 1.3955 1.2336 1.1965 1.4267 1.419 1.4487 1.4038 1.4039 1.4083 1.0938 1.3865 1.0878 1.4241 1.094 1.0941 1.4175 1.5521 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 9 9 11 4 4 8 5 5 9 8 8 14 8 8 15 10 10 14 11 11 13 4 4 12 5 5 6 1 1 1 2 2 3 4 5 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 17 17 17 15 16 11 12 12 8 10 10 9 13 13 14 19 19 15 20 20 14 21 21 13 22 22 12 18 18 6 17 17 2 3 16 3 16 16 104.9264 119.0263 119.5709 105.712 134.7113 111.0884 126.9375 121.9716 122.5179 119.0051 118.3166 118.2145 120.9569 120.8281 107.1839 127.4248 125.3911 120.3252 118.7803 120.8945 121.5914 119.8379 118.5707 111.0879 117.0756 131.8364 127.5457 107.3162 125.1278 107.6555 108.0 111.784 107.8044 110.8251 110.6161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 A36 7 18 15 3 -1 181.2046 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 15 15 9 9 16 16 10 10 11 11 12 12 9 9 12 12 9 9 11 11 4 4 8 8 5 5 9 9 8 8 19 19 8 8 20 20 10 10 21 21 5 5 5 6 6 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 9 9 15 15 10 10 16 16 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 17 8 10 12 18 9 13 6 17 4 10 4 10 14 19 14 19 15 20 15 20 5 13 5 13 14 21 14 21 13 22 13 22 4 18 4 18 11 22 11 22 1 2 3 1 2 0.3205 179.7478 -0.1266 179.9566 59.1054 -125.5789 4.1684 -176.9618 178.8617 -0.5988 -0.3879 -179.8483 -0.2013 -179.919 178.7821 -0.9356 0.2941 -179.8472 -178.7874 1.0712 -2.8506 -178.197 176.5196 1.1732 -176.4689 3.5526 -0.9553 179.0662 0.4048 -179.6714 -179.8771 0.0466 -0.1078 179.7927 -179.9701 -0.0696 0.1807 -179.744 -179.8412 0.2341 57.5903 -62.5062 177.9811 -123.5054 116.3981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX 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0.51115 0.19254 0.51012 0.22637 0.51503 0.24267 2.5452 -6.3543 0.3980 6.8567 -99.5156 -102.1268 -106.2613 -10.9143 -0.9545 0.7653 3.1190 0.5078 -3.6267 -10.9143 -0.9545 0.7653 45.7174 -93.9335 14.4806 -42.6097 -61.4374 -2.0494 1.7591 10.4852 5.7770 3.3496 -3869.6852 -1953.6385 -293.4320 -144.2751 18.3215 -202.2830 32.5109 31.8610 26.6591 -1104.8883 -721.6038 -380.2660 23.6887 14.1925 21.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.11780959999982 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274397 0.000000 2.267326 2.269334 0.000000 4.460040 5.470476 5.096613 0.000000 2.794714 2.826732 3.607378 3.014882 0.000000 3.453170 3.403134 2.770554 3.058294 2.359496 0.000000 6.966655 8.475382 7.392532 3.515151 6.422869 5.811987 0.000000 6.135791 6.578951 6.790700 2.330307 3.794752 4.352877 4.871977 0.000000 4.722980 5.245574 5.406014 1.399328 2.484106 3.138425 4.741599 1.426722 0.000000 4.127193 4.184735 4.843437 2.507972 1.429267 2.854812 6.011271 2.475353 1.403844 0.000000 6.917322 7.003681 7.579931 3.656430 4.298177 5.146351 6.248749 1.419025 2.459147 2.870699 0.000000 6.699557 7.478371 7.309246 2.324258 4.762784 4.910359 3.679162 1.448749 2.292135 3.640144 2.646729 0.000000 5.196737 4.810198 5.883631 3.743534 2.441260 3.942196 7.150917 2.825462 2.410716 1.403928 2.472353 4.238062 0.000000 6.499408 6.225047 7.170844 4.177882 3.751052 4.957144 7.243428 2.426235 2.788932 2.453130 1.408320 3.845805 1.424057 0.000000 5.830756 6.896835 6.412256 1.432077 4.385425 4.261985 2.613881 2.282165 2.245286 3.619508 3.688298 1.386535 4.611593 4.629744 0.000000 2.450416 2.441281 2.426259 3.176496 1.395470 1.233607 6.241970 4.463236 3.097141 2.434265 5.163494 5.193079 3.536643 4.768870 4.564813 0.000000 1.405759 1.411714 1.396804 4.408369 2.376056 2.476724 7.172217 5.894813 4.488092 3.736723 6.579125 6.580506 4.724427 6.067686 5.818516 1.552087 0.000000 6.326881 7.672124 6.825572 2.430696 5.420939 4.983991 1.196486 3.684105 3.574509 4.883068 5.072710 2.560055 5.977518 6.047221 1.417545 5.372222 6.445494 0.000000 7.997012 8.086046 8.646276 4.522537 5.391786 6.149633 6.679169 2.192490 3.458482 3.964510 1.093848 3.002376 3.464541 2.181458 4.265981 6.237393 7.668076 5.557266 0.000000 7.771705 8.559409 8.362134 3.369251 5.833108 5.923629 3.892935 2.279873 3.352116 4.657739 3.111594 1.087842 5.097099 4.465825 2.202951 6.266415 7.663567 2.966910 3.082536 0.000000 5.210794 4.429712 5.870062 4.649668 2.640642 4.304058 8.125438 3.919437 3.399769 2.155627 3.462702 5.328171 1.093988 2.196494 5.636264 3.732092 4.668111 6.970693 4.368321 6.189930 0.000000 7.351634 6.862056 8.006496 5.271771 4.611007 5.871692 8.284423 3.423588 3.882740 3.431611 2.171129 4.787231 2.171487 1.094127 5.675476 5.655104 6.881092 7.090657 2.513276 5.273745 2.509134 0.000000 0.5884170 0.2812194 0.2044232 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= 180 180 181 181 181 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 36436 LenC2= 5929 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.34D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1000.00375077198 -999.783532767611 0.220218004368 -1000.22641713210 -0.442884364490 -1000.23555628975 -0.009139157644 -1000.31073621861 -0.075179928866 -1000.31410911531 -0.003372896699 -1000.31538852936 -0.001279414051 -1000.31544107377 -0.000052544410 -1000.31547702809 -0.000035954316 -1000.31548096840 -0.000003940314 -1000.31544448126 0.000036487140 -1000.31544447906 0.000000002200 -1000.31544464584 -0.000000166772 -1000.31544474750 -0.000000101669 -1000.31544478207 -0.000000034561 -1000.31544478248 -0.000000000417 -1000.31544478251 -0.000000000026 -1000.31544478253 -0.000000000021 -1000.31544478 18 9.972001586940e+02 -4.876760403737e+03 1.615749400369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00134580e+00 -2.49999074e+00 1.56577458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.003753006 -0.015449884 0.064738003 -0.051640019 -0.032449310 -0.036935515 0.011649128 0.067575037 -0.016296072 -0.003663284 -0.003652664 0.000543823 0.002666142 -0.001837046 0.009481696 0.013609513 0.005618686 -0.068691044 0.029181378 0.085557991 -0.002550165 -0.003188134 0.010383311 -0.000317517 -0.003184292 -0.008238667 0.000194946 0.007590471 0.002976842 0.000757652 0.012426109 -0.003353969 -0.001287276 -0.002066188 -0.011881000 0.000108696 -0.000940050 -0.006712103 0.000766441 -0.004712365 -0.013042229 -0.000776092 -0.001782421 0.021692821 0.000552353 -0.018825293 0.000813683 0.060117734 0.024088344 -0.011893163 -0.012056247 -0.023508333 -0.084169812 0.001859303 0.002137238 -0.002659420 -0.000054644 0.008158445 0.002087883 -0.000965755 -0.001942101 0.000446740 0.000945086 0.000192708 -0.001813725 -0.000135404 0.085557991 0.025104109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.34220193409 -1000.34224849906 -0.000046564967 -1000.34224784254 0.000000656516 -1000.34224884413 -0.000001001591 -1000.34224902118 -0.000000177049 -1000.34224907739 -0.000000056208 -1000.34224907828 -0.000000000888 -1000.34224907864 -0.000000000360 -1000.34224907871 -0.000000000071 -1000.34224907869 0.000000000017 -1000.34224908 10 9.959764334355e+02 -4.850686094144e+03 1.603607828136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.331646 -24.330746 -24.330285 -18.873932 -18.873510 -18.827817 -14.049040 -10.186076 -10.096165 -10.029975 -10.020099 -10.012200 -9.980797 -9.966615 -9.964246 -9.955720 -9.953531 -9.950179 -1.220208 -1.143017 -1.140133 -1.078531 -1.062121 -1.007526 -0.865493 -0.831250 -0.786248 -0.743710 -0.735751 -0.703142 -0.647061 -0.629046 -0.600891 -0.575319 -0.553306 -0.546727 -0.538029 -0.531397 -0.501992 -0.477762 -0.459329 -0.456250 -0.449862 -0.434253 -0.422326 -0.415580 -0.412412 -0.409649 -0.390354 -0.387588 -0.383040 -0.377434 -0.374239 -0.368443 -0.363516 -0.351910 -0.339418 -0.333430 -0.330140 -0.326660 -0.299272 -0.290399 -0.258045 -0.243925 -0.126837 -0.116574 -0.071419 -0.066537 -0.051241 -0.007181 0.019087 0.031467 0.041029 0.057240 0.060413 0.065191 0.074399 0.082966 0.102492 0.107871 0.121094 0.124141 0.146828 0.154738 0.171931 0.192409 0.201323 0.206174 0.213154 0.221166 0.228525 0.241662 0.246383 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2S 22 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13105 0.86121 1.03417 0.91114 1.41209 1.35832 1.13359 0.49397 0.46625 0.33560 1.13105 0.86121 1.03343 0.91264 1.24913 1.24805 1.40617 0.40206 0.40840 0.49567 1.13104 0.86120 1.03525 0.90660 1.36998 1.23802 1.29900 0.46422 0.39423 0.42787 1.13242 0.85918 0.96041 0.91061 1.07829 1.08071 1.24807 0.27400 0.25187 0.44299 1.13235 0.85929 0.94961 0.90197 1.09922 1.14053 1.19407 0.30597 0.30449 0.37466 1.13260 0.85902 0.98862 0.85480 1.18402 1.12663 1.04530 0.34409 0.35831 0.23062 1.16050 0.82954 0.95905 0.78737 0.81824 1.03290 0.83076 0.19695 0.15689 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11 12 13 14 15 16 17 18 19 20 21 22 F F F O O O N C C C C C C C C C C C H H H H -0.137390 -0.147822 -0.127427 -0.238569 -0.262159 -0.124014 0.003712 0.321526 0.098277 0.314160 -0.415325 -0.438603 -0.357744 -0.193585 0.326678 0.179191 0.332386 -0.192109 0.259366 0.290374 0.266595 0.242484 0.00000 1.03261357e+00 -2.60874120e+00 9.14627895e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6246 -6.6308 0.2325 7.1351 -100.0650 -102.0534 -105.8493 -11.0647 -0.7387 1.7157 2.5909 0.6025 -3.1934 -11.0647 -0.7387 1.7157 46.6886 -100.5778 9.6025 -37.2459 -59.5962 -8.1710 -0.9541 5.5622 2.6701 -0.3785 -3772.2561 -2045.3748 -274.4576 -101.8070 18.4029 -159.1326 19.3503 32.7331 18.5504 -1110.6278 -696.6656 -407.2124 21.4846 -0.7112 44.3559 0 -1000.3422491 6.51E-9 9.082E-5 1.9263009,0.4479298,-2.3742306,-8.2263016,-0.5492281,1.2756119 C01 [X(C11H4F3N1O3)] 1.0326136 -2.6087412 0.0914628 @ 0.000042748 0.000061937 0.000115753 0.000208118 0.000253157 -0.000031071 0.000000011 -0.000009913 0.000014250 0.000094983 -0.000042466 0.000136324 -0.000179418 0.000069550 -0.000052113 0.000021200 0.000003952 -0.000062242 -0.000014574 -0.000027098 0.000030950 0.000031280 0.000001222 0.000003561 -0.000042486 0.000057865 -0.000075663 0.000181283 -0.000096182 -0.000068434 -0.000045318 -0.000010508 -0.000013755 0.000024618 -0.000012494 0.000078367 -0.000073693 0.000055119 0.000024038 0.000048176 0.000005642 0.000005636 -0.000118165 0.000003289 -0.000108184 0.000077557 -0.000036745 0.000139531 -0.000301586 -0.000321862 -0.000097612 0.000035737 0.000033456 -0.000049442 0.000004155 0.000006249 -0.000002710 -0.000002635 0.000011734 0.000010261 0.000010697 -0.000008112 0.000000883 -0.000002687 0.000002208 0.000001671 251.11780959999982 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298943 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H4F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.11780959999982 0 1 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25353.inp" -scrdir="/scratch/" chk=000298943-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 000298943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000338 0.000094 0.089094 0.019239 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.268449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1250.7595897209 188 448 188 64 64 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 22 22 22 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 0 251.11780959999982 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274397 0.000000 2.267326 2.269335 0.000000 4.460040 5.470476 5.096613 0.000000 2.794714 2.826733 3.607378 3.014881 0.000000 3.453170 3.403134 2.770554 3.058293 2.359495 0.000000 6.966655 8.475382 7.392532 3.515151 6.422869 5.811987 0.000000 6.135791 6.578951 6.790700 2.330308 3.794752 4.352876 4.871977 0.000000 4.722980 5.245575 5.406014 1.399328 2.484106 3.138424 4.741599 1.426722 0.000000 4.127193 4.184735 4.843437 2.507972 1.429267 2.854811 6.011271 2.475353 1.403843 0.000000 6.917322 7.003681 7.579931 3.656430 4.298177 5.146350 6.248749 1.419025 2.459146 2.870699 0.000000 6.699557 7.478372 7.309246 2.324258 4.762784 4.910359 3.679162 1.448750 2.292135 3.640144 2.646730 0.000000 5.196737 4.810199 5.883631 3.743535 2.441261 3.942196 7.150917 2.825462 2.410716 1.403928 2.472352 4.238062 0.000000 6.499408 6.225047 7.170844 4.177881 3.751052 4.957144 7.243428 2.426235 2.788932 2.453130 1.408320 3.845804 1.424057 0.000000 5.830756 6.896835 6.412256 1.432077 4.385424 4.261984 2.613881 2.282165 2.245285 3.619507 3.688298 1.386534 4.611592 4.629743 0.000000 2.450416 2.441281 2.426259 3.176496 1.395470 1.233607 6.241970 4.463236 3.097142 2.434265 5.163495 5.193079 3.536644 4.768870 4.564813 0.000000 1.405758 1.411714 1.396804 4.408369 2.376057 2.476725 7.172217 5.894813 4.488092 3.736723 6.579125 6.580507 4.724428 6.067686 5.818516 1.552087 0.000000 6.326881 7.672124 6.825572 2.430696 5.420938 4.983990 1.196486 3.684105 3.574509 4.883067 5.072710 2.560054 5.977518 6.047221 1.417545 5.372223 6.445495 0.000000 7.997012 8.086046 8.646276 4.522537 5.391786 6.149632 6.679169 2.192489 3.458482 3.964510 1.093848 3.002376 3.464540 2.181457 4.265980 6.237393 7.668077 5.557266 0.000000 7.771705 8.559410 8.362134 3.369252 5.833108 5.923629 3.892935 2.279873 3.352116 4.657738 3.111594 1.087843 5.097099 4.465825 2.202951 6.266415 7.663567 2.966910 3.082536 0.000000 5.210794 4.429712 5.870062 4.649668 2.640642 4.304057 8.125438 3.919437 3.399769 2.155628 3.462702 5.328171 1.093988 2.196494 5.636263 3.732092 4.668111 6.970692 4.368321 6.189930 0.000000 7.351634 6.862056 8.006496 5.271770 4.611007 5.871692 8.284422 3.423588 3.882740 3.431611 2.171129 4.787232 2.171486 1.094127 5.675475 5.655104 6.881092 7.090657 2.513277 5.273745 2.509134 0.000000 C11H4F3NO3 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 0 251.11780959999982 AuxInfo=1/0/N:14,11,13,12,18,8,15,10,9,16,17,1,2,3,7,6,4,5/E:(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.3,15.1,16.1/rA:22FFFOOO1N1C3C3C3C3C3C3C3C3C3CC2HHHH/rB:;;;;;;;s4s8;s5s9;s8;s8;s10;s11s13;s4s12;s5s6;s1s2s3s16;s7s15;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5884171 0.2812194 0.2044232 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= 6786 NPrTT= 36436 LenC2= 5929 LenP2D= 19947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.34D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1000.01934260202 -1000.08576390871 -0.066421306691 -1000.21203577461 -0.126271865891 -999.070701788623 1.141333985982 -1000.21230105003 -1.141599261402 -1000.33681955812 -0.124518508096 -1000.34119866241 -0.004379104290 -1000.34191258392 -0.000713921507 -1000.34215152821 -0.000238944294 -1000.34217737826 -0.000025850047 -1000.34218019093 -0.000002812669 -1000.34224551132 -0.000065320392 -1000.34224363894 0.000001872383 -1000.34224581271 -0.000002173777 -1000.34224581167 0.000000001047 -1000.34224584306 -0.000000031395 -1000.34224584543 -0.000000002363 -1000.34224584550 -0.000000000079 -1000.34224584552 -0.000000000014 -1000.34224584554 -0.000000000023 -1000.34224585 20 9.959763980880e+02 -4.850685985819e+03 1.603607752164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206679. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 6.32D+02 1.41D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 2.66D+02 3.86D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 2.11D+00 2.36D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 2.38D-03 9.28D-03. 65 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 1.31D-06 1.29D-04. 21 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 1.55D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 1.75D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 353 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.597 -13.433 199.137 -2.059 1.265 68.342 270.425 -25.434 457.642 -15.046 9.876 129.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.300S 2018-04-20T16:25:47.000+02:00 -24.33165 -24.33075 -24.33030 -18.87393 -18.87351 -18.82782 -14.04904 -10.18608 -10.09617 -10.02998 -10.02010 -10.01220 -9.98080 -9.96661 -9.96424 -9.95572 -9.95353 -9.95018 -1.22021 -1.14302 -1.14014 -1.07853 -1.06212 -1.00753 -0.86549 -0.83125 -0.78625 -0.74371 -0.73575 -0.70314 -0.64706 -0.62905 -0.60089 -0.57532 -0.55331 -0.54673 -0.53803 -0.53140 -0.50199 -0.47776 -0.45933 -0.45625 -0.44986 -0.43425 -0.42233 -0.41558 -0.41241 -0.40965 -0.39035 -0.38759 -0.38305 -0.37743 -0.37424 -0.36845 -0.36352 -0.35191 -0.33942 -0.33343 -0.33014 -0.32666 -0.29927 -0.29040 -0.25804 -0.24393 -0.12684 -0.11657 -0.07142 -0.06653 -0.05124 -0.00718 0.01908 0.03147 0.04103 0.05724 0.06041 0.06520 0.07440 0.08297 0.10250 0.10788 0.12109 0.12414 0.14683 0.15475 0.17194 0.19240 0.20133 0.20618 0.21317 0.22117 0.22854 0.24166 0.24637 0.25942 0.26848 0.27905 0.28862 0.29556 0.30886 0.30897 0.31443 0.31924 0.32635 0.33769 0.33952 0.34219 0.35419 0.36327 0.37323 0.38319 0.39077 0.40516 0.42479 0.42821 0.43830 0.44571 0.45026 0.46290 0.48071 0.50269 0.54262 0.55736 0.57355 0.59026 0.59703 0.60480 0.60699 0.62119 0.63930 0.64554 0.67144 0.68325 0.68906 0.71846 0.74178 0.74654 0.77064 0.79218 0.81050 0.83657 0.84107 0.86242 0.87256 0.89207 0.89991 0.90988 0.93853 0.95644 0.96385 0.96929 0.97904 1.01264 1.06279 1.07183 1.09994 1.10884 1.11484 1.13042 1.13868 1.20005 1.23227 1.29251 1.34225 1.39478 1.63996 1.69733 1.73870 1.77551 1.85211 2.16620 22.19342 22.24736 22.37330 22.39283 22.50182 22.51654 22.58356 22.61507 22.62787 22.68076 22.73790 31.46060 41.46840 41.48368 41.49479 52.87521 52.90777 53.02879 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 F F F O O O N C C C C C C C C C C C H H H H -0.137373 -0.147808 -0.127419 -0.238553 -0.262146 -0.123978 0.003695 0.321555 0.098180 0.314212 -0.415294 -0.438610 -0.357685 -0.193634 0.326592 0.179149 0.332333 -0.192037 0.259358 0.290377 0.266579 0.242507 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 F F F O O O N C C C C C C C C C C C -0.137373 -0.147808 -0.127419 -0.238553 -0.262146 -0.123978 0.003695 0.321555 0.098180 0.314212 -0.155936 -0.148233 -0.091106 0.048873 0.326592 0.179149 0.332333 -0.192037 0.00000 -1.36227360e+00 -2.45357141e+00 -6.43838370e-02 1.50596560e+02 -1.34327140e+01 1.99137045e+02 -2.05921170e+00 1.26488817e+00 6.83421887e+01 -5.3634 -2.5760 0.0004 0.0006 0.0008 0.8944 20.3268 34.7290 55.8708 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 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 20.2784 34.7176 55.8666 65.6364 95.9521 128.5908 155.2769 188.9578 223.1497 242.4444 284.2040 291.1742 306.2195 372.2932 418.6911 445.5204 459.9906 472.4765 485.7975 538.3740 562.6332 574.8638 582.2115 601.3327 639.9428 653.8501 695.7589 719.0222 735.0915 775.5207 808.8679 840.1793 861.8395 894.4382 911.5058 978.9518 990.0397 1020.7603 1037.4492 1055.4811 1080.9335 1128.8348 1158.2826 1176.4607 1209.7366 1216.9801 1245.0454 1310.3982 1405.4630 1426.7310 1474.6717 1558.9073 1592.7344 1630.3050 1693.7487 2191.8131 3153.9593 3169.2862 3182.9602 3236.3409 16.6421 13.4095 11.5183 9.5886 7.6396 11.0563 11.1916 10.0702 10.6656 5.4083 9.4505 13.8124 6.5657 15.5913 7.3307 15.3122 8.9771 10.0252 13.4971 5.0493 4.5952 9.3134 6.4481 6.6609 5.2171 11.4842 12.4673 6.8845 2.7544 3.0916 2.3542 6.7964 1.5151 8.8155 1.4438 1.3418 6.9235 12.2247 4.6410 2.5710 9.1486 2.1637 3.1584 1.2377 4.9970 6.0145 1.9623 3.3990 3.1485 6.5509 3.4521 7.3371 7.4616 9.1809 13.0700 12.5914 1.0874 1.0933 1.0991 1.0994 0.0040 0.0095 0.0212 0.0243 0.0414 0.1077 0.1590 0.2118 0.3129 0.1873 0.4497 0.6900 0.3627 1.2732 0.7572 1.7907 1.1191 1.3186 1.8767 0.8623 0.8570 1.8134 1.2878 1.4191 1.2588 2.8927 3.5558 2.0970 0.8769 1.0955 0.9075 2.8267 0.6631 4.1553 0.7067 0.7576 3.9984 7.5047 2.9430 1.6875 6.2980 1.6244 2.4966 1.0093 4.3086 5.2483 1.7922 3.4389 3.6643 7.8566 4.4231 10.5055 11.1524 14.3772 22.0914 35.6393 6.3729 6.4699 6.5604 6.7842 0.3275 0.2805 0.3976 0.8476 0.1708 2.0446 3.0873 2.8307 1.6592 5.2626 1.6692 0.8761 1.8495 2.3188 0.3463 4.4157 0.5806 14.0934 4.5345 2.9901 1.0396 5.9865 1.1873 8.1697 1.2161 11.3766 9.6889 3.0797 33.1954 14.5244 30.4526 14.8738 59.4061 18.5023 1.9732 2.1865 122.1352 225.0242 201.8041 42.9671 368.3715 13.6945 90.3944 15.3422 40.7795 20.1492 19.4987 15.2313 13.7853 24.3283 31.3757 2.6175 23.4023 2.3818 183.0003 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