Gaussian 09 GINC-KIMIK2069 CBGUSER 000259930 EM64L-G09RevD.01 20-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 224.5972031999999 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25298.inp" -scrdir="/scratch/" chk=000259930.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 000259930 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 35 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 14 15 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.7237 1.3351 1.4026 1.0082 1.0103 1.5118 1.5109 1.1073 1.1078 1.4325 1.379 1.4652 1.386 1.4331 1.3832 1.3879 1.4239 1.0857 1.4008 1.0901 1.4076 1.0868 1.4063 1.0884 1.4129 1.3934 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 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 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 117.3327 118.3565 113.3823 103.045 111.9556 111.7976 111.8923 111.8086 106.4734 110.0653 128.3804 121.5543 108.4644 120.2763 131.2594 110.2338 128.646 121.1202 108.1914 131.0066 120.802 118.6147 121.1872 120.1902 118.2267 121.4347 120.3385 116.3025 122.1968 121.5007 118.9735 120.977 120.0496 119.2921 121.5388 119.057 118.0724 119.6625 122.2651 117.6101 118.2925 124.0974 118.7045 120.1493 121.1462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 11 3 3 3 3 4 4 4 4 4 4 4 4 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 15 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 23 -22.3133 161.5739 -164.1835 19.7038 -0.0754 179.822 -120.478 59.4195 120.1481 -59.9545 0.0775 -179.9427 120.5235 -59.4967 -120.1384 59.8414 0.0475 -179.9792 -179.8581 0.1152 179.6379 0.6584 -0.4752 -179.4546 0.0031 -179.9926 -179.9662 0.0381 -0.1341 179.992 179.8321 -0.0417 -0.0527 179.9436 179.9657 -0.038 -179.964 0.003 0.0139 179.9809 -179.9671 0.0543 0.0377 -179.9409 -175.3588 0.8513 3.6312 179.8412 -179.5411 0.5414 0.3342 -179.5833 -179.9866 0.0093 0.0462 -179.9579 -0.0148 -179.9915 179.964 -0.0127 -4.702 175.2142 179.1763 -0.9075 179.9868 -0.0368 -0.0091 179.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6255 LenP2D= 21179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.46D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00689 0.00894 0.01335 0.01508 0.01576 0.01615 0.01712 0.01803 0.01820 0.01948 0.02002 0.02052 0.02090 0.02095 0.02100 0.02139 0.02170 0.02171 0.02185 0.02194 0.04889 0.07111 0.08520 0.09303 0.15073 0.15997 0.16000 0.16001 0.16008 0.16043 0.16240 0.19787 0.22476 0.23203 0.23764 0.24263 0.24503 0.24802 0.24998 0.25012 0.25090 0.25683 0.29435 0.30472 0.30517 0.32837 0.32896 0.34838 0.34983 0.35037 0.35257 0.35445 0.35753 0.36118 0.38684 0.40495 0.41723 0.42883 0.43793 0.44144 0.45027 0.45877 0.46007 0.46400 0.47034 0.47748 0.48270 0.51741 0.57346 RFO step: Lambda=-7.97457359D-07. 1 2 3 0.00077517 0.00000143 0.00000000 0.00005747 0.00005746 0.00005746 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 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 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 3.47395 2.67186 2.62405 1.91810 1.92229 2.88273 2.88190 2.09294 2.09299 2.69990 2.64438 2.78125 2.66898 2.70441 2.65428 2.67059 2.70324 2.07235 2.65017 2.06722 2.66323 2.06740 2.67248 2.06934 2.69770 2.65912 2.06686 2.10716 2.09395 2.08206 1.79625 1.95340 1.95371 1.95044 1.95068 1.86162 1.91593 2.25119 2.11606 1.90101 2.09207 2.29011 1.92022 2.25200 2.11096 1.89136 2.29095 2.10087 2.09528 2.11332 2.07459 2.06145 2.12793 2.09381 2.04237 2.14370 2.09712 2.08235 2.11278 2.08806 2.12050 2.11693 2.04575 2.07351 2.05391 2.15577 2.06091 2.06349 2.15879 2.07104 2.12463 2.08752 -0.00646 3.13635 3.13801 -0.00237 -0.00030 -3.14142 -2.09717 1.04489 2.09702 -1.04411 0.00038 -3.14137 2.09929 -1.04247 -2.09902 1.04241 0.00012 -3.14121 3.14129 -0.00004 -3.14150 0.00067 0.00061 -3.14041 0.00013 -3.14148 3.14142 -0.00019 -0.00044 3.14115 3.14149 -0.00011 -0.00033 3.14128 3.14141 -0.00016 -3.14131 0.00006 0.00011 3.14148 -3.14146 0.00002 0.00011 3.14159 -3.14108 -0.00066 -0.00005 3.14037 3.14123 0.00037 -0.00035 -3.14122 3.14129 0.00000 -0.00008 -3.14138 0.00000 -3.14159 -3.14149 0.00012 -0.00027 3.14060 -3.14070 0.00018 -3.14134 0.00024 -0.00005 3.14153 -0.00021 -0.00013 0.00011 0.00004 0.00000 0.00000 0.00006 0.00002 -0.00001 0.00005 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00014 -0.00005 0.00003 0.00010 0.00005 0.00008 0.00006 -0.00004 0.00002 0.00024 0.00012 0.00005 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00005 0.00010 -0.00002 -0.00008 0.00011 -0.00003 -0.00009 0.00002 0.00004 -0.00005 -0.00013 0.00006 0.00007 0.00004 0.00014 -0.00017 0.00004 0.00009 -0.00013 0.00005 -0.00003 -0.00002 0.00005 0.00002 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00145 -0.00106 0.00047 0.00022 0.00017 -0.00007 -0.00005 0.00004 0.00004 0.00015 -0.00011 0.00004 -0.00017 0.00016 -0.00012 -0.00017 0.00008 -0.00003 0.00035 0.00005 0.00033 0.00000 0.00013 0.00002 -0.00008 -0.00003 0.00001 -0.00036 0.00004 -0.00086 -0.00002 0.00001 0.00001 0.00008 0.00008 -0.00015 0.00007 -0.00008 0.00001 -0.00006 -0.00007 0.00013 0.00005 0.00003 -0.00009 -0.00004 0.00001 0.00003 -0.00011 -0.00006 0.00016 0.00029 -0.00013 -0.00016 0.00021 -0.00023 0.00002 -0.00001 0.00001 0.00001 -0.00038 0.00002 0.00036 0.00006 0.00043 -0.00049 0.00010 0.00022 -0.00032 0.00018 -0.00029 0.00012 0.00213 0.00194 0.00147 0.00128 0.00003 -0.00003 -0.00006 -0.00013 0.00012 0.00005 -0.00003 -0.00003 0.00002 0.00001 -0.00007 -0.00007 -0.00002 -0.00004 0.00003 0.00001 -0.00005 -0.00027 -0.00012 -0.00034 0.00000 -0.00004 0.00003 -0.00002 0.00009 -0.00002 0.00006 -0.00005 0.00002 0.00006 0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00005 0.00013 0.00016 0.00034 -0.00007 -0.00008 0.00004 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00013 0.00015 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00019 -0.00013 -0.00014 -0.00018 0.00004 0.00017 0.00001 -0.00007 0.00000 0.00019 -0.00006 0.00001 -0.00015 0.00001 0.00032 -0.00019 0.00008 -0.00003 0.00009 -0.00005 0.00015 -0.00017 0.00002 0.00053 0.00023 0.00010 -0.00008 -0.00031 0.00039 -0.00005 0.00010 -0.00019 0.00014 -0.00012 0.00012 -0.00004 0.00025 -0.00020 0.00007 0.00009 -0.00016 0.00002 0.00002 -0.00004 0.00000 0.00014 -0.00014 0.00013 0.00025 -0.00039 0.00025 0.00007 -0.00031 0.00033 0.00010 -0.00043 0.00009 0.00022 -0.00031 -0.00030 0.00017 0.00013 0.00010 0.00029 -0.00039 0.00010 0.00026 -0.00036 0.00013 0.00001 -0.00014 0.00325 0.00194 0.00137 0.00006 0.00047 0.00008 0.00029 -0.00010 0.00020 -0.00019 -0.00064 -0.00032 -0.00049 -0.00017 -0.00032 0.00000 -0.00015 -0.00034 0.00020 0.00002 0.00009 -0.00022 -0.00034 -0.00066 -0.00027 -0.00011 -0.00005 0.00010 0.00018 0.00038 -0.00006 0.00014 0.00058 0.00045 0.00029 0.00016 -0.00045 -0.00014 -0.00010 0.00021 -0.00027 -0.00011 -0.00010 0.00006 -0.00081 0.00045 -0.00050 0.00076 0.00045 -0.00005 0.00025 -0.00025 0.00043 -0.00002 0.00013 -0.00031 -0.00002 -0.00003 -0.00017 -0.00018 0.00050 0.00100 -0.00075 -0.00026 -0.00037 -0.00036 0.00008 0.00009 -0.00152 -0.00087 0.00034 0.00008 -0.00001 -0.00003 0.00012 0.00006 -0.00003 0.00015 0.00008 -0.00002 -0.00016 0.00001 -0.00012 0.00015 -0.00011 0.00005 0.00032 0.00013 0.00027 0.00015 -0.00005 0.00004 0.00045 0.00020 0.00012 -0.00005 0.00012 -0.00007 -0.00007 0.00011 -0.00018 0.00022 -0.00004 -0.00004 0.00002 0.00017 -0.00019 0.00001 0.00002 -0.00003 0.00008 0.00005 -0.00013 -0.00004 0.00015 -0.00011 0.00003 0.00020 -0.00022 0.00053 -0.00006 -0.00047 0.00054 -0.00013 -0.00041 0.00007 0.00023 -0.00030 -0.00067 0.00018 0.00049 0.00016 0.00071 -0.00088 0.00020 0.00048 -0.00068 0.00030 -0.00028 -0.00002 0.00537 0.00388 0.00283 0.00134 0.00051 0.00005 0.00023 -0.00023 0.00032 -0.00013 -0.00067 -0.00036 -0.00047 -0.00015 -0.00039 -0.00008 -0.00017 -0.00038 0.00024 0.00003 0.00004 -0.00050 -0.00046 -0.00100 -0.00026 -0.00016 -0.00002 0.00009 0.00026 0.00036 0.00000 0.00009 0.00060 0.00051 0.00031 0.00022 -0.00047 -0.00016 -0.00013 0.00019 -0.00027 -0.00012 -0.00015 0.00000 -0.00086 0.00057 -0.00034 0.00110 0.00039 -0.00013 0.00029 -0.00022 0.00043 -0.00003 0.00012 -0.00033 0.00000 -0.00001 -0.00015 -0.00016 0.00064 0.00115 -0.00080 -0.00029 -0.00036 -0.00035 0.00009 0.00011 3.47243 2.67099 2.62439 1.91818 1.92228 2.88271 2.88202 2.09299 2.09296 2.70005 2.64446 2.78123 2.66882 2.70441 2.65417 2.67074 2.70313 2.07240 2.65049 2.06735 2.66350 2.06755 2.67243 2.06938 2.69815 2.65932 2.06697 2.10712 2.09408 2.08199 1.79618 1.95351 1.95353 1.95066 1.95064 1.86158 1.91596 2.25136 2.11587 1.90102 2.09209 2.29008 1.92030 2.25205 2.11083 1.89132 2.29111 2.10076 2.09530 2.11352 2.07437 2.06198 2.12786 2.09334 2.04291 2.14357 2.09670 2.08242 2.11301 2.08776 2.11983 2.11712 2.04624 2.07367 2.05462 2.15489 2.06111 2.06397 2.15811 2.07134 2.12435 2.08750 -0.00109 3.14023 3.14084 -0.00103 0.00021 -3.14137 -2.09694 1.04467 2.09734 -1.04424 -0.00029 3.14146 2.09882 -1.04262 -2.09941 1.04233 -0.00006 3.14159 3.14152 -0.00002 -3.14145 0.00018 0.00015 -3.14141 -0.00013 3.14155 3.14140 -0.00011 -0.00017 3.14151 3.14148 -0.00002 0.00027 -3.14140 -3.14146 0.00006 3.14140 -0.00010 -0.00002 -3.14152 3.14146 -0.00010 -0.00004 3.14159 3.14124 -0.00009 -0.00039 3.14147 -3.14156 0.00024 -0.00006 -3.14144 -3.14147 -0.00003 0.00004 3.14147 -0.00001 3.14159 3.14155 -0.00004 0.00037 -3.14144 -3.14149 -0.00011 3.14148 -0.00011 0.00004 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000052 0.005631 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104143e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 16 14 15 13 24 25 5 7 17 18 6 9 8 10 8 11 12 13 19 14 20 15 21 16 22 14 16 23 1.8383 1.4139 1.3886 1.015 1.0172 1.5255 1.525 1.1075 1.1076 1.4287 1.3993 1.4718 1.4124 1.4311 1.4046 1.4132 1.4305 1.0966 1.4024 1.0939 1.4093 1.094 1.4142 1.095 1.4276 1.4071 1.0937 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 13 13 24 5 5 5 7 7 17 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 1 1 10 2 2 11 12 12 15 3 3 3 4 4 4 4 4 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 24 25 25 7 17 18 17 18 18 6 9 9 8 10 10 8 11 11 7 12 12 13 19 19 14 20 20 15 21 21 16 22 22 9 14 14 10 13 13 11 16 16 15 23 23 120.7316 119.9748 119.2934 102.9175 111.9213 111.9394 111.7518 111.766 106.663 109.775 128.984 121.2411 108.9199 119.8666 131.2136 110.0207 129.0302 120.949 108.367 131.262 120.371 120.0506 121.0843 118.8651 118.1125 121.9212 119.9663 117.0189 122.8252 120.1559 119.3097 121.0532 119.6371 121.4958 121.2913 117.2129 118.8033 117.6803 123.5164 118.0815 118.229 123.6895 118.6619 121.7321 119.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 24 24 25 25 7 7 17 17 18 18 5 5 17 17 18 18 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 3 3 9 9 2 2 11 3 3 3 3 4 4 4 4 4 4 4 4 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 15 15 15 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 9 14 9 14 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 19 13 19 7 12 7 12 14 20 14 20 6 12 6 12 15 21 15 21 16 22 16 22 3 14 3 14 1 13 1 13 2 16 2 16 15 23 15 23 1 10 1 10 12 23 12 -0.3702 179.6995 179.7947 -0.1356 -0.0171 -179.9904 -120.1587 59.868 120.1505 -59.8228 0.0219 180.0126 120.2802 -59.7291 -120.265 59.7257 0.0066 180.0217 179.9824 -0.0026 -179.9944 0.0385 0.0349 -179.9322 0.0076 180.0063 179.9903 -0.0111 -0.0249 179.9747 179.994 -0.0063 -0.0189 -180.0177 -180.0105 -0.0093 180.0163 0.0035 0.0062 -180.0067 180.0077 0.0012 0.0062 179.9997 180.0291 -0.0379 -0.003 179.9299 -180.0205 0.0212 -0.0202 -179.9785 -180.0173 -0.0001 -0.0048 180.0123 -0.0003 180.0003 180.0061 0.0067 -0.0155 -180.0568 -179.9487 0.0101 180.0143 0.0138 -0.0028 -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 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 0 224.5972031999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.324731 0.000000 3.016779 9.570454 0.000000 5.987892 4.947273 5.037404 0.000000 4.494380 5.934286 3.686417 1.511798 0.000000 3.967521 5.524445 4.211184 2.413177 1.432450 0.000000 6.310111 3.582865 6.041532 1.510859 2.366295 2.347688 0.000000 5.280769 4.082879 5.650484 2.415380 2.351225 1.465219 1.433075 0.000000 4.033306 7.301951 2.439019 2.603092 1.379029 2.453794 3.722384 3.665186 0.000000 2.684382 6.647514 3.745830 3.724318 2.444332 1.385981 3.710233 2.597357 2.852958 0.000000 7.627808 2.346400 7.411893 2.608887 3.727556 3.663971 1.383230 2.452762 5.057650 4.978779 0.000000 5.869774 3.619713 6.775777 3.730934 3.714218 2.596475 2.452930 1.387879 4.980093 3.289886 2.858681 0.000000 2.716224 8.206468 1.402554 3.863569 2.410389 2.810736 4.717356 4.253088 1.423891 2.464084 6.098309 5.380999 0.000000 1.723687 7.896255 2.456940 4.266813 2.770714 2.391598 4.682402 3.813701 2.444982 1.400816 6.035853 4.665692 1.412897 0.000000 7.999129 1.335108 8.269079 3.829863 4.669940 4.191401 2.370648 2.747817 6.046981 5.318534 1.407553 2.408602 6.895227 6.561151 0.000000 7.275016 2.342532 8.036576 4.297060 4.705920 3.826313 2.802927 2.407222 6.055020 4.674130 2.474195 1.406284 6.636734 6.030061 1.393371 0.000000 6.542742 5.256070 5.350933 1.107279 2.182514 3.179606 2.180899 3.181237 2.972078 4.420765 2.977650 4.427231 4.290983 4.842720 4.263636 4.873745 0.000000 6.543621 5.256501 5.315840 1.107818 2.180962 3.176321 2.180271 3.178317 2.972893 4.417176 2.978547 4.423950 4.286997 4.840841 4.263175 4.871587 1.774547 0.000000 4.897424 7.815814 2.672159 2.891295 2.151992 3.443936 4.263338 4.501285 1.085695 3.938621 5.492763 5.865593 2.181969 3.432026 6.633802 6.825675 3.009777 3.007141 0.000000 2.822837 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1.388590 3.915819 2.451384 2.856726 4.778766 4.307269 1.430493 2.493117 6.181473 5.455519 0.000000 1.838336 8.035765 2.454647 4.294742 2.784666 2.414159 4.714156 3.841101 2.439664 1.402409 6.086929 4.710989 1.427563 0.000000 8.172005 1.413885 8.354605 3.871115 4.718969 4.231630 2.399494 2.780947 6.116939 5.378847 1.409320 2.426731 6.986380 6.621880 0.000000 7.434001 2.420996 8.109850 4.337861 4.750384 3.864716 2.829078 2.440062 6.116625 4.727000 2.483198 1.414213 6.721379 6.083866 1.407145 0.000000 6.683448 5.361420 5.395991 1.107534 2.194360 3.181033 2.191855 3.184929 3.010840 4.446581 3.011547 4.453265 4.338807 4.868909 4.300568 4.910174 0.000000 6.683325 5.361408 5.395902 1.107565 2.194609 3.181180 2.192056 3.184994 3.010886 4.446597 3.011766 4.453228 4.339030 4.869056 4.300659 4.910161 1.776740 0.000000 4.985086 7.972800 2.694638 2.935596 2.178390 3.463240 4.315964 4.537207 1.096640 3.954574 5.571655 5.925229 2.182554 3.434957 6.715215 6.899543 3.056187 3.055606 0.000000 2.911086 6.866107 4.621199 4.613612 3.464122 2.196660 4.295895 2.965871 3.951614 1.093926 5.431598 3.193502 3.473065 2.167024 5.505683 4.600008 5.324754 5.324617 5.048165 0.000000 8.652204 2.641718 8.042403 2.969867 4.346772 4.552345 2.199022 3.475763 5.599989 5.938876 1.094019 3.961459 6.798154 6.886549 2.175348 3.461974 3.087906 3.088117 5.855221 6.434550 0.000000 5.595419 4.592612 6.897125 4.610985 4.286611 2.953509 3.466994 2.189254 5.415485 3.177793 3.963035 1.095045 5.563994 4.574758 3.420685 2.175024 5.321881 5.321817 6.409539 2.684333 5.056377 0.000000 8.085938 2.632805 9.029975 5.431410 5.791334 4.803286 3.922088 3.444676 7.136131 5.495935 3.458066 2.196200 7.646763 6.887724 2.167253 1.093733 5.986588 5.986530 7.955531 5.185106 4.339240 2.531057 0.000000 4.042981 10.124777 1.015016 5.253591 4.065513 4.852999 6.441422 6.242760 2.677247 4.583899 7.797778 7.480085 2.097364 3.375482 8.781574 8.682198 5.429196 5.430641 2.480518 5.521818 8.222246 7.651737 9.653103 0.000000 2.553809 10.429594 1.017232 5.978033 4.540167 4.824208 6.865096 6.295804 3.377194 4.058721 8.269041 7.317875 2.091502 2.659938 9.028810 8.653165 6.317195 6.316331 3.707431 4.748179 8.885896 7.234493 9.509792 1.753679 0.000000 1.3091061 0.2214256 0.1896175 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35873 LenC2= 6228 LenP2D= 21037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1114.28414626749 -1114.33697307722 -0.052826809732 -1114.47577107214 -0.138797994920 -1114.07601944091 0.399751631234 -1114.48867529028 -0.412655849371 -1114.53366222472 -0.044986934437 -1114.53390608004 -0.000243855327 -1114.53391748417 -0.000011404122 -1114.53392086712 -0.000003382953 -1114.53396888289 -0.000048015771 -1114.53396909452 -0.000000211633 -1114.53396904410 0.000000050426 -1114.53396916598 -0.000000121887 -1114.53396917322 -0.000000007235 -1114.53396917384 -0.000000000618 -1114.53396917386 -0.000000000020 -1114.53396917386 -0.000000000003 -1114.53396917 17 1.110829867908e+03 -4.798145759556e+03 1.484027685382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02952680e+00 8.74681998e-01 3.36719504e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038031054 -0.032250372 0.000022890 0.061360578 0.006430701 0.000356576 0.003612887 -0.003643407 0.006953791 0.000334411 0.006054910 -0.000224476 0.010541225 -0.004600815 0.001041987 0.010977177 0.014438645 -0.000332750 -0.010409369 -0.003678303 -0.000025201 -0.009838200 0.014890205 -0.000141216 -0.006383324 -0.005511080 -0.000116509 -0.003714300 -0.006525731 0.000557028 0.003370983 -0.002410909 -0.000034511 0.004403936 -0.010596257 0.000035412 -0.009697022 0.011340495 -0.004643359 0.027895557 0.019855138 -0.000249235 -0.037789963 0.001390629 -0.000210319 -0.005013724 -0.009145844 -0.000035205 0.000168581 0.000345587 0.000230636 0.000197958 0.000218762 0.000014665 -0.003075016 0.006397132 -0.000351244 -0.000826375 -0.003152927 0.000175899 0.004396975 0.003205645 0.000025854 -0.001156369 -0.004463801 0.000014338 0.004822283 -0.000624615 0.000032661 -0.000122447 0.011679995 -0.001110342 -0.006025389 -0.009643784 -0.001987371 0.061360578 0.012081109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1114.54826763477 -1114.54840617173 -0.000138536962 -1114.54840048590 0.000005685831 -1114.54840909400 -0.000008608103 -1114.54852369684 -0.000114602833 -1114.54852303030 0.000000666534 -1114.54852396708 -0.000000936780 -1114.54852406971 -0.000000102630 -1114.54852409748 -0.000000027764 -1114.54852409787 -0.000000000390 -1114.54852409797 -0.000000000103 -1114.54852409797 -0.000000000003 -1114.54852410 12 1.110010972513e+03 -4.765756391241e+03 1.468345249883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708645 -24.267015 -14.019417 -9.985539 -9.970021 -9.963393 -9.923978 -9.921485 -9.919827 -9.918216 -9.918090 -9.916235 -9.916173 -9.915771 -9.913730 -9.913652 -9.187592 -7.013028 -6.999836 -6.999451 -1.094001 -0.860129 -0.815281 -0.789672 -0.767045 -0.724227 -0.701484 -0.681605 -0.648573 -0.630046 -0.587742 -0.551622 -0.540343 -0.527949 -0.490223 -0.477526 -0.471614 -0.446273 -0.436287 -0.409799 -0.406168 -0.402817 -0.401031 -0.384584 -0.381938 -0.376886 -0.361156 -0.351724 -0.337217 -0.326736 -0.319852 -0.309371 -0.297466 -0.293491 -0.284620 -0.278096 -0.234208 -0.227088 -0.221762 -0.173323 -0.060361 -0.050788 -0.036878 -0.021896 0.003320 0.048890 0.056476 0.074302 0.088319 0.093092 0.104437 0.116625 0.124107 0.130637 0.135187 0.149079 0.159386 0.167050 0.179363 0.196271 0.202532 0.211940 0.219860 0.230538 0.240033 0.252477 0.264082 0.268913 0.278903 0.281148 0.290821 0.302234 0.315108 0.318095 0.319470 0.334707 0.336423 0.346497 0.356620 0.367326 0.372887 0.376700 0.379515 0.384273 0.390933 0.399325 0.401212 0.401651 0.415432 0.423418 0.435404 0.437976 0.442746 0.458902 0.466974 0.469691 0.509193 0.518865 0.520891 0.527100 0.531585 0.535673 0.560456 0.585137 0.601319 0.607387 0.624410 0.654004 0.660742 0.687048 0.696141 0.707913 0.722345 0.734441 0.758181 0.798170 0.820347 0.838443 0.860423 0.893668 0.902096 0.913549 0.926285 0.937063 0.951306 0.958835 0.977640 1.004993 1.018513 1.034272 1.040815 1.093322 1.111063 1.148415 1.162307 1.167660 1.172577 1.193531 1.228405 1.275904 1.348430 1.356843 1.424628 1.431194 1.462732 1.936490 5.872806 5.909711 5.921326 8.827610 22.244858 22.416631 22.500113 22.562643 22.595614 22.607891 22.642534 22.662987 22.702612 22.725684 22.728022 22.779534 22.817336 31.485013 52.996997 217.732013 137.016908 37.168038 22.046785 15.957699 15.956953 15.955721 15.953429 15.953292 15.953813 15.955556 15.952471 15.953160 15.955080 15.955016 15.953691 15.952407 21.398234 20.479714 20.496789 20.497909 3.673713 1.838190 1.516173 2.253794 1.887429 1.776048 1.661773 1.772064 1.843440 1.759385 1.569154 1.501547 1.601483 1.745467 1.371287 1.642524 1.410524 2.052617 1.627036 0.931119 1.453263 1.287219 1.557799 1.523191 2.144072 1.570847 1.130749 1.775401 1.707728 2.355291 1.374593 1.524677 2.111986 1.902654 1.446231 2.365949 1.203204 1.527450 1.504041 1.591707 1.495959 1.488485 1.529565 2.677003 1.719215 2.230022 1.482118 1.723994 1.354589 1.123395 1.283681 1.448509 1.129698 1.892235 1.333656 1.210161 1.275359 1.466176 1.257483 1.391146 1.248321 1.696578 1.282635 1.525706 1.595370 1.174356 1.612710 1.470584 1.311168 1.921680 1.148449 1.590958 1.426864 1.375272 1.686807 1.822425 1.384083 1.712166 1.537461 1.946302 1.497221 1.949013 1.538529 2.141704 2.393032 2.168119 1.373160 2.232180 2.180603 2.480578 2.173629 2.649210 1.655583 1.543415 2.267592 1.514945 2.221644 1.617731 2.314131 2.436511 1.625686 2.195190 1.682476 2.591810 2.634987 3.164926 2.562678 3.005292 2.839723 2.898734 3.165585 2.350488 2.372548 2.744015 2.584461 2.455549 2.870939 2.512075 2.564082 2.998616 3.363997 2.971473 2.947343 2.844776 2.852401 3.017427 2.974512 2.985540 3.070173 2.913473 2.888364 2.607296 3.212833 3.163272 3.127212 2.860871 3.012522 2.735443 3.052230 2.754810 2.967749 2.906278 3.203847 3.088144 3.118967 6.419855 16.518356 16.578326 16.515079 34.872599 57.410474 57.405343 57.411373 57.406519 57.407084 57.411326 57.411492 57.395207 57.390243 57.395968 57.402848 57.386129 57.382680 80.071208 135.434777 561.951215 1.110010972513D+03 PT1082.800S 2018-02-20T14:01:53.000+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 Cl F N C C C C C C C C C C C C C H H H H H H H H H -0.019981 -0.174482 -0.648289 -0.702364 0.334964 0.233032 0.337164 0.181557 -0.623837 -0.409950 -0.621040 -0.357544 0.571303 -0.401660 0.354300 -0.422121 0.245003 0.246452 0.246809 0.261768 0.271319 0.246004 0.254640 0.296283 0.300669 0.00000 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5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22403 0.97460 1.01027 1.08483 0.93289 1.79178 1.79305 1.80276 0.22819 0.22816 0.22795 0.78300 0.79841 0.91665 0.76076 0.78843 0.98925 1.13098 0.86133 1.02524 0.91669 1.09733 1.42275 1.39631 0.35068 0.49937 0.51085 1.15902 0.83142 0.81069 0.75419 0.95271 0.98585 1.22027 0.19191 0.22653 0.56081 1.17421 0.81414 0.72044 0.69136 0.85687 0.91152 0.93292 0.18822 0.15803 0.24520 1.17438 0.81376 0.75356 0.42357 0.91645 0.90472 0.76350 -0.10435 -0.17476 0.20677 1.17429 0.81378 0.74795 0.45540 0.90442 0.91024 0.81327 -0.05987 -0.20931 0.22972 1.17439 0.81377 0.75296 0.43010 0.91733 0.89793 0.76583 -0.10742 -0.16108 0.21589 1.17434 0.81374 0.75234 0.46289 0.90756 0.92035 0.78516 -0.06248 -0.16100 0.21965 1.17426 0.81406 0.73731 0.58387 0.90980 0.91545 0.82595 0.18787 0.21479 0.26913 1.17433 0.81400 0.74716 0.54203 0.89893 0.95232 0.77945 0.09689 0.19157 0.23097 1.17429 0.81405 0.74331 0.58675 0.92363 0.92955 0.79585 0.14678 0.21963 0.25068 1.17435 0.81406 0.74851 0.54688 0.91046 0.93984 0.76902 0.06431 0.14297 0.24526 1.17439 0.81405 0.76619 0.27886 0.85187 0.91846 0.79727 -0.05002 -0.39640 0.17762 1.17441 0.81394 0.73337 0.73240 0.83732 0.82073 0.89136 0.12743 -0.04037 0.27521 1.17453 0.81399 0.78040 0.32099 0.67026 0.96795 0.84381 0.01194 -0.12812 0.19962 1.17434 0.81414 0.74910 0.54829 0.92727 0.91655 0.78613 0.09674 0.11984 0.25607 0.50519 0.24723 0.50517 0.24721 0.51469 0.24807 0.51189 0.22708 0.51048 0.22208 0.51545 0.24158 0.50986 0.23700 0.49495 0.19353 0.48738 0.19251 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 Cl F N C C C C C C C C C C C C C H H H H H H H H H -0.078826 -0.211526 -0.693386 -0.692901 0.322400 0.220107 0.300301 0.187450 -0.632510 -0.427647 -0.584527 -0.355641 0.667704 -0.365818 0.344636 -0.388466 0.247579 0.247621 0.237247 0.261026 0.267448 0.242973 0.253134 0.311516 0.320107 0.00000 -1.27824412e+00 1.00162634e+00 5.54346397e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2490 2.5459 0.0014 4.1276 -99.8895 -84.7324 -103.8112 -10.9660 -0.0093 0.0102 -3.7452 11.4119 -7.6668 -10.9660 -0.0093 0.0102 -69.3590 50.1599 -0.0333 41.1642 55.3230 0.0268 40.4395 14.8417 0.0117 -0.0804 -5260.2687 -1039.3324 -117.9494 -401.4202 -0.1249 -228.9700 0.1338 -0.0593 0.1283 -962.8238 -965.4346 -218.3511 0.3891 -0.1364 -43.1026 0 -1114.5485241 7.456E-9 1.143E-4 -2.7844295,8.4844997,-5.7000702,-8.1529644,-0.0069043,0.0076183 C01 [X(C13H9Cl1F1N1)] -1.2782441 1.0016263 0.0005543 @ 0.000171701 0.000120109 0.000007621 -0.000136038 0.000003627 0.000011825 -0.000100493 0.000074246 0.000043781 -0.000005480 0.000047686 0.000037579 0.000091408 0.000063826 -0.000019985 0.000014747 -0.000048126 -0.000005856 0.000011134 -0.000004450 -0.000025491 -0.000087449 0.000081519 0.000009985 -0.000115567 -0.000029047 0.000038503 0.000150077 0.000182131 0.000004888 -0.000215958 -0.000113438 -0.000012633 0.000099972 -0.000065901 0.000015321 0.000206459 0.000162725 -0.000097522 -0.000363214 -0.000483448 -0.000023273 0.000448364 0.000072296 -0.000018103 -0.000214559 -0.000034080 0.000001703 -0.000005736 0.000018966 0.000006504 -0.000008416 -0.000014431 0.000003912 -0.000046655 0.000024082 0.000019662 -0.000021089 -0.000052798 0.000006294 0.000053315 0.000040406 0.000002566 0.000030310 -0.000037936 -0.000002391 0.000025048 -0.000038158 -0.000001102 0.000005546 0.000041380 -0.000046085 0.000012575 -0.000011188 0.000042297 224.5972031999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259930 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9ClFN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.5972031999999 0 1 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26205.inp" -scrdir="/scratch/" chk=000259930-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 000259930 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 35 19 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000109 0.007907 0.001583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.8516440835 186 432 186 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.5972031999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.574996 0.000000 3.035021 9.735418 0.000000 6.131485 5.060540 5.096050 0.000000 4.622912 6.060505 3.727996 1.525477 0.000000 4.109057 5.643348 4.245140 2.417249 1.428725 0.000000 6.458909 3.688328 6.101561 1.525035 2.385987 2.354056 0.000000 5.424421 4.194798 5.694459 2.422437 2.360296 1.471776 1.431110 0.000000 4.126612 7.449656 2.459673 2.640282 1.399343 2.464392 3.764427 3.691495 0.000000 2.798305 6.786094 3.754303 3.753664 2.458814 1.412364 3.741773 2.626795 2.857954 0.000000 7.794132 2.420993 7.495429 2.645074 3.769820 3.690140 1.404587 2.467478 5.123964 5.027714 0.000000 6.020421 3.710680 6.836340 3.761746 3.747887 2.628068 2.467864 1.413213 5.028476 3.334356 2.868008 0.000000 2.802790 8.376036 1.388590 3.915818 2.451384 2.856726 4.778766 4.307269 1.430492 2.493117 6.181474 5.455520 0.000000 1.838336 8.035766 2.454647 4.294742 2.784666 2.414159 4.714156 3.841101 2.439663 1.402409 6.086930 4.710990 1.427564 0.000000 8.172005 1.413886 8.354605 3.871115 4.718968 4.231630 2.399493 2.780946 6.116938 5.378847 1.409319 2.426731 6.986379 6.621880 0.000000 7.434001 2.420997 8.109850 4.337861 4.750384 3.864716 2.829078 2.440062 6.116624 4.727000 2.483198 1.414212 6.721379 6.083866 1.407146 0.000000 6.683448 5.361420 5.395991 1.107534 2.194360 3.181033 2.191855 3.184929 3.010840 4.446581 3.011547 4.453265 4.338806 4.868910 4.300567 4.910173 0.000000 6.683325 5.361408 5.395902 1.107565 2.194609 3.181180 2.192055 3.184993 3.010885 4.446596 3.011766 4.453228 4.339030 4.869056 4.300659 4.910160 1.776740 0.000000 4.985085 7.972801 2.694638 2.935597 2.178390 3.463240 4.315964 4.537207 1.096641 3.954573 5.571655 5.925229 2.182553 3.434957 6.715215 6.899543 3.056188 3.055606 0.000000 2.911085 6.866107 4.621198 4.613612 3.464121 2.196660 4.295895 2.965872 3.951613 1.093926 5.431598 3.193502 3.473064 2.167024 5.505683 4.600008 5.324754 5.324617 5.048165 0.000000 8.652204 2.641718 8.042403 2.969867 4.346771 4.552345 2.199022 3.475762 5.599989 5.938876 1.094018 3.961459 6.798154 6.886549 2.175348 3.461974 3.087906 3.088117 5.855221 6.434550 0.000000 5.595419 4.592612 6.897125 4.610985 4.286610 2.953510 3.466994 2.189254 5.415484 3.177794 3.963035 1.095045 5.563994 4.574759 3.420684 2.175023 5.321880 5.321816 6.409539 2.684334 5.056376 0.000000 8.085938 2.632805 9.029976 5.431410 5.791334 4.803286 3.922088 3.444676 7.136131 5.495935 3.458065 2.196200 7.646763 6.887724 2.167254 1.093734 5.986588 5.986530 7.955531 5.185106 4.339240 2.531057 0.000000 4.042981 10.124777 1.015015 5.253591 4.065513 4.852999 6.441422 6.242760 2.677248 4.583899 7.797778 7.480085 2.097363 3.375481 8.781573 8.682198 5.429196 5.430641 2.480517 5.521817 8.222245 7.651737 9.653103 0.000000 2.553809 10.429594 1.017232 5.978033 4.540167 4.824207 6.865097 6.295804 3.377193 4.058721 8.269041 7.317875 2.091502 2.659937 9.028810 8.653164 6.317195 6.316331 3.707431 4.748179 8.885895 7.234494 9.509792 1.753679 0.000000 C13H9ClFN 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 0 224.5972031999999 AuxInfo=1/0/N:16,12,4,11,9,10,7,5,15,8,6,14,13,1,2,3/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:25ClFNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s1s10s13;s2s11;s12s15;s4;s4;s9;s10;s11;s12;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3091062 0.2214256 0.1896175 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= 7021 NPrTT= 35873 LenC2= 6228 LenP2D= 21037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1114.32020009956 -1114.36232248812 -0.042122388563 -1114.49049186453 -0.128169376408 -1114.06060342526 0.429888439271 -1114.49864570171 -0.438042276454 -1114.54835113408 -0.049705432364 -1114.54855134859 -0.000200214515 -1114.54856667905 -0.000015330463 -1114.54857112988 -0.000004450826 -1114.54852566122 0.000045468656 -1114.54852583564 -0.000000174417 -1114.54852580480 0.000000030842 -1114.54852593149 -0.000000126687 -1114.54852594099 -0.000000009501 -1114.54852594153 -0.000000000543 -1114.54852594157 -0.000000000038 -1114.54852594156 0.000000000008 -1114.54852594 17 1.110011152086e+03 -4.765756874488e+03 1.468345552377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 8.21D+02 2.20D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 1.28D+02 2.71D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 9.11D-01 1.29D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.06D-03 4.11D-03. 66 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 3.23D-07 6.54D-05. 16 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 3.83D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 5.80D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 384 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.069 9.219 163.063 0.008 -0.006 63.263 541.948 20.893 350.766 0.022 -0.008 96.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.900S 2018-02-20T14:07:21.000+01:00 -100.70864 -24.26701 -14.01941 -9.98554 -9.97002 -9.96339 -9.92397 -9.92148 -9.91982 -9.91821 -9.91809 -9.91623 -9.91617 -9.91577 -9.91372 -9.91365 -9.18759 -7.01303 -6.99983 -6.99944 -1.09400 -0.86013 -0.81528 -0.78967 -0.76704 -0.72422 -0.70148 -0.68160 -0.64857 -0.63004 -0.58774 -0.55162 -0.54034 -0.52795 -0.49022 -0.47752 -0.47161 -0.44627 -0.43629 -0.40980 -0.40617 -0.40282 -0.40103 -0.38458 -0.38194 -0.37688 -0.36115 -0.35172 -0.33721 -0.32673 -0.31985 -0.30937 -0.29746 -0.29349 -0.28462 -0.27810 -0.23420 -0.22708 -0.22176 -0.17332 -0.06036 -0.05079 -0.03688 -0.02189 0.00332 0.04890 0.05648 0.07430 0.08834 0.09310 0.10444 0.11663 0.12412 0.13064 0.13519 0.14908 0.15939 0.16707 0.17937 0.19627 0.20253 0.21195 0.21985 0.23055 0.24003 0.25248 0.26409 0.26892 0.27896 0.28117 0.29085 0.30224 0.31509 0.31808 0.31950 0.33470 0.33643 0.34650 0.35663 0.36733 0.37289 0.37673 0.37951 0.38426 0.39094 0.39934 0.40122 0.40164 0.41542 0.42344 0.43543 0.43797 0.44281 0.45890 0.46697 0.46968 0.50922 0.51886 0.52089 0.52710 0.53156 0.53570 0.56045 0.58512 0.60131 0.60739 0.62438 0.65400 0.66075 0.68708 0.69615 0.70792 0.72234 0.73444 0.75818 0.79817 0.82034 0.83846 0.86041 0.89370 0.90208 0.91355 0.92629 0.93706 0.95132 0.95885 0.97764 1.00501 1.01851 1.03428 1.04087 1.09332 1.11105 1.14839 1.16232 1.16765 1.17257 1.19353 1.22841 1.27591 1.34844 1.35685 1.42464 1.43119 1.46273 1.93651 5.87276 5.90972 5.92130 8.82762 22.24486 22.41663 22.50012 22.56264 22.59562 22.60789 22.64254 22.66299 22.70262 22.72569 22.72803 22.77954 22.81734 31.48502 52.99700 217.73202 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 Cl F N C C C C C C C C C C C C C H H H H H H H H H -0.078752 -0.211548 -0.693359 -0.692920 0.322486 0.220062 0.300330 0.187651 -0.632449 -0.427763 -0.584567 -0.355699 0.667704 -0.365975 0.344712 -0.388513 0.247578 0.247620 0.237231 0.261017 0.267447 0.242959 0.253135 0.311508 0.320106 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 Cl F N C C C C C C C C C C C C C -0.078752 -0.211548 -0.061744 -0.197722 0.322486 0.220062 0.300330 0.187651 -0.395217 -0.166746 -0.317120 -0.112740 0.667704 -0.365975 0.344712 -0.135378 0.00000 1.20191509e+00 1.09200889e+00 -8.18092698e-04 2.79068772e+02 9.21908526e+00 1.63063189e+02 7.79225218e-03 -5.87869637e-03 6.32628349e+01 -4.6299 -3.0638 -0.0018 -0.0017 0.0015 4.1817 57.1484 83.9241 126.8726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.1434 83.9237 126.8708 157.5181 193.8834 245.5906 247.7314 290.8343 291.8929 323.7533 363.2327 377.1910 398.9818 421.6590 433.7847 457.6252 461.4649 517.5038 538.1699 549.6244 582.9037 629.2751 668.9166 712.2939 713.7043 730.9116 745.2990 770.0367 817.7603 848.3887 868.8438 878.2649 917.0332 939.7304 956.9894 958.4077 1003.6463 1048.6064 1095.2965 1126.0082 1134.8557 1147.1301 1194.3658 1199.6114 1240.6311 1251.6741 1275.8334 1337.0156 1377.7270 1384.4825 1427.1289 1438.4922 1458.0613 1465.8246 1496.1720 1579.8818 1597.4482 1622.3082 1623.4981 1644.4138 2984.6517 3029.4530 3124.3106 3140.7670 3159.7582 3161.9068 3176.8166 3553.6900 3701.7206 8.1711 5.0685 9.7697 6.6113 3.7954 7.4070 2.6925 10.4899 4.3749 5.2350 7.7770 1.4315 2.8903 2.4972 3.0784 4.4667 1.1590 7.8166 3.2457 3.7084 6.1323 4.3327 7.1138 3.7808 6.2359 5.4573 3.0956 5.7765 1.4365 1.5158 1.4611 1.4892 3.7241 1.4061 3.1342 2.1672 5.5511 1.5936 1.7715 1.5249 1.1427 2.2131 2.4609 1.6201 3.0023 1.4053 1.4307 5.3832 7.2615 3.7721 1.1413 4.7181 6.2529 3.3816 4.6604 7.9528 7.6893 7.3216 1.5274 3.1890 1.0607 1.0995 1.0917 1.0900 1.0926 1.0932 1.0957 1.0454 1.1035 0.0157 0.0210 0.0927 0.0966 0.0841 0.2632 0.0974 0.5228 0.2196 0.3233 0.6046 0.1200 0.2711 0.2616 0.3413 0.5511 0.1454 1.2334 0.5539 0.6600 1.2276 1.0109 1.8754 1.1302 1.8715 1.7177 1.0131 2.0181 0.5660 0.6428 0.6499 0.6768 1.8452 0.7316 1.6912 1.1729 3.2945 1.0324 1.2522 1.1391 0.8671 1.7158 2.0683 1.3736 2.7226 1.2972 1.3721 5.6698 8.1209 4.2600 1.3695 5.7522 7.8322 4.2809 6.1467 11.6955 11.5609 11.3533 2.3720 5.0808 5.5673 5.9453 6.2786 6.3349 6.4273 6.4392 6.5149 7.7788 8.9093 0.0682 0.5169 0.2824 5.2676 1.1163 0.6873 4.4651 3.2071 0.1176 3.8626 1.5606 119.0596 39.4819 49.0987 0.1773 4.0419 114.1251 31.5640 0.8940 5.5432 1.3523 6.2076 15.5123 0.0057 5.8676 17.2713 0.0109 2.7286 45.8035 49.8208 9.0617 5.9123 38.6602 2.3195 13.1918 21.4524 20.8936 24.2280 9.6982 27.9676 0.0217 13.7687 22.1223 10.5653 42.9853 22.8121 0.1453 36.6824 35.0384 6.8871 14.0073 32.0478 7.2029 276.4671 13.7165 11.3543 19.6523 0.1987 26.5761 360.0470 15.4402 7.1481 18.2938 8.9743 1.1373 3.7728 6.9647 129.6281 34.4782 17 9 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.38 0.00 0.00 0.26 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.04 -0.01 -0.03 -0.18 0.01 0.03 -0.18 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.33 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.28 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 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