Gaussian 09 GINC-KIMIK2020 CBGUSER 000115006 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 261.91899999999987 0 1 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29987.inp" -scrdir="/scratch/" chk=000115006.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 14 9 11 12 13 6 7 9 8 10 11 15 12 16 13 14 17 12 14 18 1.747 1.73 1.7294 1.7317 1.4152 1.4044 1.4045 1.4045 1.4044 1.395 1.0871 1.3951 1.0891 1.3952 1.3951 1.0881 1.3917 1.3917 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 11 6 6 12 1 1 5 6 6 14 2 2 7 3 3 8 4 4 9 10 10 13 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 7 9 9 8 10 10 11 15 15 12 16 16 5 13 13 14 17 17 7 12 12 8 11 11 9 14 14 13 18 18 119.2812 119.2789 121.4399 119.2738 119.2781 121.4481 120.6755 121.5321 117.7924 120.6699 119.5363 119.7938 121.0542 118.2698 120.676 120.676 120.5333 118.7907 117.8862 122.0671 120.0467 117.7608 122.1863 120.0529 123.001 116.9614 120.0376 120.0533 118.8656 121.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 1 1 5 5 6 6 17 17 2 2 7 7 4 4 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 8 10 8 10 11 15 11 15 1 13 1 13 12 16 12 16 14 17 14 17 2 12 2 12 3 11 3 11 4 14 4 14 13 18 13 18 3 8 3 8 10 18 10 18 0.005 180.0 -179.9953 -0.0003 -0.0049 -179.9965 179.9954 0.0038 179.9333 -0.0045 -0.067 179.9952 -0.0097 179.9972 179.9953 0.0023 0.0049 -179.9973 179.9998 -0.0024 -179.994 0.0095 -0.0021 -179.9986 179.9756 0.0144 -0.0314 -179.9926 0.0844 -179.9348 -179.9761 0.0047 -0.0048 179.9903 179.9974 -0.0075 0.0301 179.9895 -179.9736 -0.0142 179.9819 -0.0131 0.0 -179.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28268 LenC2= 5043 LenP2D= 16242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.01D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01980 0.01996 0.02001 0.02083 0.02089 0.02092 0.02092 0.02092 0.02093 0.02163 0.02166 0.02168 0.02170 0.02180 0.02181 0.13426 0.16001 0.16002 0.16054 0.19430 0.22847 0.23626 0.24090 0.24836 0.24994 0.25000 0.25000 0.25095 0.25467 0.27750 0.31120 0.32449 0.32546 0.34910 0.35041 0.35120 0.35221 0.38791 0.41524 0.42010 0.43470 0.44396 0.45682 0.45804 0.46032 0.46330 0.46620 0.50551 RFO step: Lambda=-2.38532320D-06. 1 2 0.00067158 0.00000032 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.42500 3.41600 3.41679 3.41609 2.74238 2.70373 2.71826 2.70297 2.70673 2.63217 2.06493 2.63053 2.06830 2.63758 2.63093 2.06886 2.70262 2.69851 2.06636 2.07498 2.06304 2.14516 2.07753 2.08815 2.11751 2.10425 2.09062 2.08831 2.10921 2.08599 2.08798 2.07866 2.09896 2.10557 2.10625 2.08468 2.09226 2.07497 2.10258 2.10564 2.08015 2.10828 2.09476 2.12164 2.05229 2.10925 2.09411 2.11569 2.07338 -0.00002 3.14158 3.14158 0.00000 0.00002 -3.14158 -3.14158 0.00001 3.14158 0.00004 0.00000 -3.14154 0.00001 3.14158 3.14159 -0.00003 -0.00003 -3.14158 3.14157 0.00002 -3.14159 0.00000 0.00001 -3.14159 3.14156 0.00001 -0.00001 -3.14156 -0.00001 -3.14159 3.14153 -0.00004 0.00003 -3.14155 3.14158 0.00000 0.00002 3.14157 -3.14156 -0.00001 -3.14157 0.00001 0.00001 3.14159 -0.00006 -0.00007 -0.00011 0.00014 -0.00046 -0.00005 -0.00035 0.00016 -0.00010 0.00006 -0.00001 0.00010 -0.00007 -0.00001 0.00007 -0.00001 -0.00053 -0.00003 -0.00009 0.00014 -0.00003 -0.00011 0.00001 0.00018 -0.00019 -0.00017 -0.00002 0.00019 -0.00017 0.00000 0.00016 -0.00014 0.00013 0.00001 -0.00002 -0.00005 0.00008 -0.00016 0.00006 0.00010 -0.00016 0.00008 0.00008 0.00019 -0.00030 0.00011 -0.00025 0.00009 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 0.00068 0.00061 0.00073 -0.00023 0.00015 0.00003 0.00011 -0.00004 -0.00031 -0.00014 -0.00026 -0.00007 -0.00053 -0.00011 -0.00004 -0.00016 -0.00009 -0.00010 0.00010 -0.00037 0.00027 0.00008 0.00020 -0.00028 -0.00026 -0.00030 0.00056 -0.00025 -0.00006 0.00031 -0.00009 -0.00005 0.00014 0.00012 -0.00037 0.00025 -0.00009 -0.00008 0.00016 -0.00010 -0.00007 0.00017 -0.00004 -0.00030 0.00034 -0.00043 0.00067 -0.00024 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00041 -0.00051 -0.00059 0.00018 -0.00098 -0.00018 -0.00085 0.00039 -0.00016 0.00034 0.00006 0.00041 -0.00017 0.00033 0.00027 0.00002 -0.00102 0.00010 -0.00021 0.00061 -0.00007 -0.00054 0.00007 0.00056 -0.00063 -0.00069 -0.00011 0.00080 -0.00059 -0.00013 0.00072 -0.00054 0.00065 -0.00011 -0.00007 -0.00023 0.00030 -0.00063 0.00029 0.00034 -0.00060 0.00033 0.00026 0.00074 -0.00114 0.00040 -0.00071 -0.00008 0.00080 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00006 0.00003 -0.00008 0.00000 0.00002 0.00001 0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00003 0.00003 -0.00005 -0.00002 -0.00005 0.00009 0.00006 -0.00005 -0.00006 0.00002 0.00000 -0.00003 0.00005 -0.00005 0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00016 0.00018 0.00002 0.00092 -0.00121 -0.00003 -0.00081 0.00049 -0.00020 0.00003 -0.00008 0.00015 -0.00025 -0.00021 0.00016 -0.00002 -0.00118 0.00002 -0.00031 0.00071 -0.00044 -0.00027 0.00015 0.00076 -0.00091 -0.00095 -0.00041 0.00136 -0.00084 -0.00018 0.00103 -0.00063 0.00060 0.00003 0.00005 -0.00060 0.00055 -0.00071 0.00021 0.00051 -0.00070 0.00027 0.00043 0.00070 -0.00144 0.00074 -0.00114 0.00059 0.00056 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00007 0.00004 -0.00004 -0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00002 3.42516 3.41617 3.41681 3.41700 2.74117 2.70370 2.71744 2.70346 2.70654 2.63219 2.06485 2.63068 2.06805 2.63737 2.63109 2.06884 2.70143 2.69853 2.06604 2.07569 2.06260 2.14489 2.07768 2.08892 2.11659 2.10330 2.09020 2.08968 2.10837 2.08580 2.08901 2.07803 2.09956 2.10560 2.10630 2.08408 2.09281 2.07426 2.10278 2.10614 2.07945 2.10855 2.09519 2.12234 2.05086 2.10999 2.09297 2.11628 2.07394 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14156 0.00000 0.00003 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 3.14158 -3.14159 -0.00001 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00001 3.14159 -0.00002 3.14156 -3.14158 0.00000 -0.00001 3.14158 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000526 0.000118 0.003152 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.295677e-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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 13 14 9 11 12 13 6 7 9 8 10 11 15 12 16 13 14 17 12 14 18 1.8124 1.8077 1.8081 1.8077 1.4512 1.4308 1.4384 1.4303 1.4323 1.3929 1.0927 1.392 1.0945 1.3957 1.3922 1.0948 1.4302 1.428 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 7 5 5 8 5 5 11 6 6 12 1 1 5 6 6 14 2 2 7 3 3 8 4 4 9 10 10 13 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 7 9 9 8 10 10 11 15 15 12 16 16 5 13 13 14 17 17 7 12 12 8 11 11 9 14 14 13 18 18 118.8877 118.2036 122.9088 119.0335 119.6423 121.3242 120.5648 119.7836 119.6516 120.849 119.5184 119.6326 119.0982 120.2615 120.6403 120.679 119.4435 119.8775 118.8869 120.4688 120.6442 119.1838 120.7955 120.0207 121.5611 117.5877 120.8512 119.9837 121.2201 118.7962 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 15 15 6 6 16 16 1 1 5 5 6 6 17 17 2 2 7 7 4 4 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 8 10 8 10 11 15 11 15 1 13 1 13 12 16 12 16 14 17 14 17 2 12 2 12 3 11 3 11 4 14 4 14 13 18 13 18 3 8 3 8 10 18 10 -0.0013 179.9992 -180.0007 -0.0001 0.0013 180.001 180.0007 0.0003 -180.0005 0.0022 0.0001 180.0029 0.0003 -180.001 -180.0003 -0.0016 -0.0018 180.0007 -180.0012 0.0013 180.0003 -0.0003 0.0007 180.0001 -180.0018 0.0008 -0.0005 180.0021 -0.0007 180.0004 -180.0035 -0.0024 0.0017 180.0024 -180.0009 -0.0001 0.0012 -180.0014 180.0018 -0.0008 180.0015 0.0007 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.91899999999987 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.397882 0.000000 7.029826 3.231400 0.000000 3.166995 7.876042 8.460180 0.000000 2.748788 4.002650 4.536967 4.050861 0.000000 4.055232 4.537750 4.000999 4.538804 1.415183 0.000000 3.052810 2.682601 4.025401 5.202069 1.404416 2.432959 0.000000 5.180520 4.025044 2.680409 5.943300 2.432964 1.404529 2.788868 0.000000 1.746987 5.128297 5.941044 2.752691 1.404464 2.432972 2.450016 3.712296 0.000000 4.535321 5.941732 5.126108 3.979595 2.432865 1.404351 3.712137 2.450114 2.788848 0.000000 4.444397 1.729969 2.737131 6.456805 2.432587 2.808489 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97479 1.00916 1.09354 0.91673 1.80273 1.78338 1.80220 0.22677 0.22847 0.22745 0.92921 0.68159 0.91546 0.90997 0.54678 0.95085 0.74382 1.22403 0.97462 1.00954 1.09256 0.91809 1.79314 1.79309 1.80228 0.22748 0.22761 0.22748 0.80816 0.80653 0.91620 0.71625 0.72231 0.95323 0.74382 1.22403 0.97459 1.00959 1.09200 0.91826 1.78535 1.80091 1.80230 0.22815 0.22696 0.22750 0.70862 0.90618 0.91630 0.56701 0.87396 0.95478 0.74383 1.22403 0.97461 1.00959 1.09226 0.91820 1.78340 1.80293 1.80216 0.22839 0.22673 0.22752 0.68321 0.93233 0.91432 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3.2354 -0.0003 0.0013 34.6091 85.8586 -0.0127 11.1280 36.7842 -0.0006 6.0401 20.1621 0.0024 -0.0024 -4910.3788 -1365.2880 -118.6557 103.8066 -0.0053 91.5210 0.0178 0.0339 0.0209 -1025.3782 -843.3868 -276.9289 0.0167 0.0221 22.2445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.537760 0.000000 7.196252 3.272476 0.000000 3.255385 8.078307 8.672834 0.000000 2.808862 4.109106 4.657484 4.143986 0.000000 4.150735 4.648673 4.113332 4.643365 1.451207 0.000000 3.120704 2.764138 4.119475 5.322273 1.430753 2.481768 0.000000 5.290613 4.110604 2.767929 6.073706 2.483283 1.430349 2.836576 0.000000 1.812433 5.281128 6.094972 2.803065 1.438439 2.479559 2.520407 3.784629 0.000000 4.651926 6.080914 5.258508 4.080741 2.492732 1.432341 3.790143 2.495537 2.839525 0.000000 4.510352 1.807667 2.821763 6.570247 2.452341 2.841016 1.392882 2.444409 3.784597 4.273290 0.000000 5.438992 2.816884 1.808089 6.895073 2.849401 2.454702 2.452795 1.392017 4.287061 3.767615 1.430163 0.000000 2.789747 6.539465 6.877373 1.807716 2.462446 2.836697 3.786528 4.266966 1.395745 2.442247 4.914433 5.113477 0.000000 4.128198 6.885033 6.526203 2.774513 2.861152 2.454555 4.291304 3.766091 2.455898 1.392229 5.117528 4.909235 1.427991 0.000000 2.661727 2.877250 4.975847 5.430891 2.189577 3.475268 1.092715 3.929203 2.767211 4.676968 2.154092 3.441111 4.154704 4.945619 0.000000 6.275873 4.971464 2.883858 6.678593 3.476184 2.187804 3.931039 1.094497 4.663915 2.727764 3.436599 2.154587 4.906848 4.114334 5.023624 0.000000 5.746697 6.696337 5.324469 4.931819 3.483028 2.189029 4.667639 2.727360 3.934313 1.094796 4.911566 4.114114 3.436338 2.157646 5.629198 2.501002 0.000000 4.966475 7.967025 7.428436 2.865172 3.954221 3.454125 5.384599 4.662721 3.432471 2.170745 6.189259 5.890831 2.176954 1.093469 6.019345 4.831033 2.504413 0.000000 0.8741462 0.2275191 0.1805312 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28268 LenC2= 5026 LenP2D= 16072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.57915701719 -2222.56442593480 0.014731082394 -2222.76815671237 -0.203730777576 -2222.76022113140 0.007935580977 -2222.82014667207 -0.059925540674 -2222.83198506342 -0.011838391353 -2222.83266436986 -0.000679306440 -2222.83273363069 -0.000069260826 -2222.83273815878 -0.000004528093 -2222.83273990939 -0.000001750605 -2222.83280440254 -0.000064493152 -2222.83280464009 -0.000000237547 -2222.83280442333 0.000000216759 -2222.83280471708 -0.000000293752 -2222.83280471932 -0.000000002236 -2222.83280471969 -0.000000000377 -2222.83280471970 -0.000000000012 -2222.83280471974 -0.000000000035 -2222.83280472 18 2.216813153606e+03 -7.709567815105e+03 2.045995464226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48671837e-01 9.04136185e-01 1.15233532e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.003620341 -0.030199921 -0.000012399 -0.028866301 -0.023618367 -0.000002765 -0.037148030 0.010844829 -0.000001667 0.034266210 -0.012317337 0.000003620 -0.003163640 -0.014901480 -0.000016288 -0.002645875 0.010442594 -0.000003696 -0.016712927 -0.007663188 0.000011346 -0.012713827 0.001108458 -0.000027051 0.021601419 0.014289301 0.000053729 0.018494646 0.011729078 0.000004072 0.030311721 -0.008359367 -0.000021355 0.022507828 0.022621786 0.000045436 -0.019255928 -0.007924438 -0.000030813 -0.014735491 0.029302141 -0.000007500 0.003133971 -0.003104871 -0.000001761 -0.001595298 0.003126411 0.000003775 -0.002291551 0.004185217 0.000001419 0.005192730 0.000439153 0.000001898 0.037148030 0.014100987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2222.84890151221 -2222.84893249044 -0.000030978231 -2222.84892849127 0.000003999176 -2222.84893366675 -0.000005175487 -2222.84893378923 -0.000000122477 -2222.84893381535 -0.000000026121 -2222.84893381742 -0.000000002066 -2222.84893381769 -0.000000000267 -2222.84893381771 -0.000000000025 -2222.84893381769 0.000000000017 -2222.84893382 10 2.215775450638e+03 -7.653923883598e+03 2.018783660105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728610 -100.725417 -100.725226 -100.724201 -9.998270 -9.997920 -9.997911 -9.996882 -9.964561 -9.958790 -9.948177 -9.947420 -9.946126 -9.943576 -9.207523 -9.204337 -9.204132 -9.203115 -7.033573 -7.030491 -7.030304 -7.029297 -7.019501 -7.018895 -7.016343 -7.016090 -7.015598 -7.015419 -7.015095 -7.014371 -0.860944 -0.843680 -0.800669 -0.798710 -0.793768 -0.753197 -0.722547 -0.689163 -0.675254 -0.600585 -0.584156 -0.569125 -0.495085 -0.491021 -0.478183 -0.437397 -0.432235 -0.424951 -0.414713 -0.404923 -0.400476 -0.381525 -0.374150 -0.357781 -0.342875 -0.326588 -0.321805 -0.312135 -0.300314 -0.297840 -0.281339 -0.279626 -0.276788 -0.266418 -0.239527 -0.222406 -0.107360 -0.078752 -0.064211 -0.054228 -0.044862 -0.001659 0.001667 0.011358 0.089690 0.095648 0.107078 0.130226 0.134993 0.149172 0.164749 0.190732 0.199305 0.208242 0.230023 0.233871 0.258983 0.271249 0.281164 0.294556 0.312477 0.316755 0.325274 0.327194 0.333386 0.340007 0.341213 0.354187 0.364495 0.370337 0.375998 0.382126 0.387421 0.395517 0.397503 0.414583 0.415812 0.418072 0.478851 0.497011 0.499424 0.519001 0.532313 0.532852 0.555507 0.569376 0.601830 0.623557 0.627431 0.637187 0.644406 0.650136 0.660256 0.667159 0.703335 0.705106 0.708224 0.745501 0.765397 0.777181 0.791483 0.829763 0.868294 0.886547 0.900369 0.937990 0.945294 0.953492 0.986004 1.004771 1.057447 1.097019 1.126207 1.133957 1.176925 1.183829 1.218319 1.298067 1.353818 1.386994 5.838004 5.839459 5.840788 5.846925 5.874185 5.875404 5.875721 5.882445 5.902189 5.903779 5.938952 5.963531 8.696881 8.790535 8.896534 8.909281 22.191294 22.407835 22.530890 22.543241 22.551369 22.639361 22.661614 22.691445 22.729340 22.758152 217.588109 217.694135 217.810210 217.826341 137.016813 137.016854 137.016853 137.016848 15.956049 15.954824 15.955447 15.955750 15.953578 15.953592 15.953269 15.954567 15.953300 15.954202 21.398324 21.398240 21.398273 21.398256 20.478922 20.478698 20.478703 20.478665 20.497813 20.497972 20.497746 20.497819 20.498217 20.498219 20.497789 20.498251 1.788875 2.112953 2.543365 2.417409 2.678174 2.208785 2.121435 2.143393 2.102510 1.724224 1.784358 1.657424 1.415795 1.521167 1.874698 1.785706 1.552385 1.706609 1.595956 1.022613 2.027345 1.738138 1.298064 1.911155 1.663047 1.536311 1.798893 2.076711 2.285028 2.290032 1.903167 2.549822 2.557480 1.923845 1.818584 1.648417 1.548255 1.652744 2.692384 2.684390 1.537833 3.002709 2.936403 1.830470 1.239877 1.867853 1.264975 1.442963 1.458775 1.362643 1.394422 1.278374 1.202237 1.100800 1.860192 1.276035 1.483803 1.331423 1.469974 1.952119 1.957700 1.913131 1.658369 1.504582 1.905814 2.086436 1.414098 1.566465 1.750291 2.024937 2.569395 2.437234 1.530589 1.555267 1.989204 1.603796 2.173524 2.161034 2.784907 2.586910 1.627347 2.700649 1.595124 2.546435 2.891013 2.639309 2.794254 3.200217 3.213244 3.092081 2.785976 3.209600 3.162811 3.120240 2.833522 3.197841 3.168590 2.575553 2.515910 2.522768 2.738415 2.805661 2.976255 2.984101 2.835122 2.962290 2.979151 2.998985 3.040047 3.058951 3.115465 3.403456 3.582494 3.170612 3.422624 3.399904 3.757053 2.924128 3.090227 3.046293 16.524693 16.519074 16.518509 16.524714 16.514486 16.514486 16.574344 16.579426 16.580001 16.575109 16.515694 16.506330 34.816736 34.862731 34.912299 34.926314 57.409660 57.405277 57.400876 57.413699 57.401103 57.404041 57.404203 57.396844 57.391682 57.378004 561.812274 561.928796 562.054614 562.074404 2.215775450638D+03 PT514.600S 2017-08-22T05:49:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.033071 0.043588 0.039686 0.040582 0.504423 0.489420 -0.349162 -0.417808 -0.321495 -0.459256 -0.139344 -0.147950 -0.172523 -0.221046 0.284478 0.271264 0.255723 0.266347 0.00000 -9.99792 -9.99791 -9.99688 -9.96456 -9.95879 -9.94818 -9.94742 -9.94613 -9.94358 -9.20752 -9.20434 -9.20413 -9.20312 -7.03357 -7.03049 -7.03030 -7.02930 -7.01950 -7.01889 -7.01634 -7.01609 -7.01560 -7.01542 -7.01510 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97503 1.00935 1.09531 0.91920 1.80277 1.78206 1.80240 0.22695 0.22892 0.22760 0.92745 0.66021 0.91599 0.92493 0.56545 0.96195 0.74384 1.22400 0.97490 1.00980 1.09423 0.92172 1.79160 1.79323 1.80242 0.22795 0.22791 0.22769 0.78400 0.80420 0.91539 0.72674 0.75729 0.96606 0.74384 1.22400 0.97488 1.00981 1.09397 0.92140 1.78369 1.80110 1.80246 0.22868 0.22720 0.22769 0.68214 0.90543 0.91580 0.58841 0.89775 0.96723 0.74384 1.22400 0.97487 1.00987 1.09383 0.92152 1.78241 1.80247 1.80238 0.22885 0.22702 0.22771 0.66526 0.92348 0.91458 0.56378 0.92180 0.96697 1.17433 0.81383 0.75349 0.42753 0.90161 0.91380 0.79824 -0.17921 -0.28353 0.20952 1.17434 0.81384 0.75633 0.43934 0.92234 0.90516 0.78341 -0.08654 -0.36948 0.20938 1.17433 0.81398 0.75034 0.54069 0.89356 0.96037 0.77368 0.02414 0.19662 0.22338 1.17434 0.81397 0.75074 0.54649 0.90397 0.94659 0.77538 0.06709 0.19974 0.22841 1.17442 0.81383 0.73366 0.73776 0.93123 0.76842 0.85187 0.03823 -0.02592 0.25398 1.17437 0.81402 0.75378 0.55059 0.91459 0.94200 0.76152 0.12150 0.16915 0.24098 1.17445 0.81392 0.74087 0.68613 0.86241 0.84865 0.83530 0.00427 -0.12013 0.24559 1.17445 0.81392 0.73968 0.69056 0.79732 0.91261 0.83806 -0.00888 -0.09721 0.24536 1.17444 0.81394 0.74207 0.67252 0.77961 0.92985 0.83921 -0.06934 -0.00371 0.24554 1.17438 0.81407 0.75392 0.52652 0.94890 0.89799 0.76871 0.09566 0.01740 0.22815 0.50589 0.20656 0.50970 0.21858 0.51356 0.23097 0.51008 0.22546 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.006595 0.007033 0.004495 0.005347 0.470399 0.451871 -0.351090 -0.406700 -0.277466 -0.442501 -0.091482 -0.105872 -0.124131 -0.225701 0.287548 0.271726 0.255473 0.264455 0.00000 3.15884250e-01 1.02668331e+00 9.09950655e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8029 2.6096 0.0002 2.7303 -117.5759 -98.9770 -110.3621 3.5086 0.0003 0.0008 -8.6042 9.9947 -1.3905 3.5086 0.0003 0.0008 38.4823 91.2395 0.0078 12.6447 39.9977 0.0045 6.8308 21.4982 0.0048 0.0003 -5159.7895 -1419.2525 -120.2289 113.2822 0.0203 97.1621 -0.0390 0.0170 -0.0520 -1074.7439 -886.7028 -288.6685 -0.0130 0.0073 24.1498 0 -2222.8489338 6.296E-9 2.41E-4 -6.3970281,7.4307969,-1.0337688,2.6085574,0.0002497,0.0005986 C01 [X(C10H4Cl4)] 0.3158843 1.0266833 0.000091 @ -0.000080273 0.000042585 -0.000000559 0.000104430 -0.000007628 -0.000000247 0.000128577 0.000018078 -0.000000926 0.000177694 0.000106720 -0.000000841 -0.000015920 0.000384710 -0.000000505 0.000480703 -0.000639044 -0.000003107 0.000029623 -0.000356344 -0.000001523 -0.000273914 0.000462967 0.000000839 -0.000224688 0.000084805 0.000003637 -0.000194493 -0.000015263 0.000003164 -0.000169940 0.000755612 0.000000146 0.000026980 -0.000778425 0.000002626 -0.000496608 -0.000116756 -0.000000189 0.000481925 0.000139802 -0.000000126 0.000100487 0.000029050 -0.000000060 0.000086534 -0.000060790 -0.000000797 -0.000066027 -0.000018474 -0.000000857 -0.000095089 -0.000031605 -0.000000674 261.91899999999987 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000115006 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H4Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 261.91899999999987 0 1 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4099.inp" -scrdir="/scratch/" chk=000115006-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 000115006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 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 (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| 0.000801 0.000260 0.002782 0.000946 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.378141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.5158242974 180 400 180 66 66 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.537760 0.000000 7.196252 3.272476 0.000000 3.255385 8.078308 8.672834 0.000000 2.808862 4.109106 4.657484 4.143986 0.000000 4.150735 4.648674 4.113332 4.643365 1.451207 0.000000 3.120704 2.764138 4.119475 5.322273 1.430754 2.481769 0.000000 5.290613 4.110603 2.767929 6.073706 2.483283 1.430349 2.836576 0.000000 1.812433 5.281128 6.094972 2.803065 1.438439 2.479559 2.520407 3.784628 0.000000 4.651926 6.080915 5.258509 4.080740 2.492732 1.432342 3.790144 2.495538 2.839526 0.000000 4.510352 1.807667 2.821763 6.570247 2.452341 2.841016 1.392882 2.444409 3.784597 4.273291 0.000000 5.438992 2.816883 1.808089 6.895073 2.849401 2.454703 2.452795 1.392018 4.287061 3.767616 1.430163 0.000000 2.789746 6.539466 6.877373 1.807716 2.462446 2.836698 3.786528 4.266966 1.395746 2.442248 4.914433 5.113477 0.000000 4.128198 6.885034 6.526203 2.774513 2.861152 2.454555 4.291305 3.766091 2.455899 1.392228 5.117528 4.909236 1.427992 0.000000 2.661727 2.877251 4.975848 5.430891 2.189578 3.475269 1.092715 3.929203 2.767211 4.676969 2.154092 3.441111 4.154703 4.945620 0.000000 6.275873 4.971464 2.883858 6.678593 3.476184 2.187804 3.931040 1.094497 4.663916 2.727765 3.436599 2.154587 4.906848 4.114334 5.023624 0.000000 5.746697 6.696337 5.324469 4.931818 3.483028 2.189029 4.667639 2.727360 3.934313 1.094796 4.911567 4.114114 3.436339 2.157646 5.629198 2.501002 0.000000 4.966474 7.967025 7.428437 2.865172 3.954221 3.454125 5.384600 4.662721 3.432471 2.170745 6.189260 5.890832 2.176955 1.093469 6.019345 4.831033 2.504414 0.000000 C10H4Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.91899999999987 AuxInfo=1/0/N:10,14,8,7,6,5,13,12,11,9,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:18ClClClClC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;s5;s5;s6;s1s5;s6;s2s7;s3s8s11;s4s9;s10s13;s7;s8;s10;s14;/rC:;;;;;;;;;;;;;;;;;; 0.8741463 0.2275191 0.1805312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 28268 LenC2= 5026 LenP2D= 16072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.30D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 170 170 170 170 170 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2222.63310638161 -2222.60935730424 0.023749077367 -2222.78043810224 -0.171080798003 -2222.77711852494 0.003319577303 -2222.83155609756 -0.054437572618 -2222.84817704573 -0.016620948177 -2222.84880811336 -0.000631067627 -2222.84886888399 -0.000060770628 -2222.84887458491 -0.000005700917 -2222.84887660708 -0.000002022177 -2222.84894582960 -0.000069222514 -2222.84894612314 -0.000000293547 -2222.84894587514 0.000000248001 -2222.84894621532 -0.000000340176 -2222.84894622507 -0.000000009756 -2222.84894622574 -0.000000000664 -2222.84894622580 -0.000000000061 -2222.84894622583 -0.000000000028 -2222.84894622583 -0.000000000002 -2222.84894623 19 2.215775022379e+03 -7.653922762454e+03 2.018782969551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 939524096 MDV= 806715668 LenX= 806715668 LenY= 806682827 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660743. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.32D-14 1.75D-09 XBig12= 6.89D+02 1.74D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.32D-14 1.75D-09 XBig12= 8.92D+01 2.28D+00. 54 vectors produced by pass 2 Test12= 1.32D-14 1.75D-09 XBig12= 1.03D+00 1.51D-01. 54 vectors produced by pass 3 Test12= 1.32D-14 1.75D-09 XBig12= 3.00D-03 6.38D-03. 54 vectors produced by pass 4 Test12= 1.32D-14 1.75D-09 XBig12= 1.00D-06 1.37D-04. 16 vectors produced by pass 5 Test12= 1.32D-14 1.75D-09 XBig12= 2.19D-10 1.45D-06. 2 vectors produced by pass 6 Test12= 1.32D-14 1.75D-09 XBig12= 2.87D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 288 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.633 7.965 157.293 0.001 -0.007 51.259 501.439 24.464 337.466 0.001 -0.017 73.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT805S 2017-08-22T05:53:36.000+02:00 -100.72863 -100.72541 -100.72524 -100.72421 -9.99828 -9.99793 -9.99792 -9.99688 -9.96457 -9.95880 -9.94818 -9.94743 -9.94613 -9.94358 -9.20754 -9.20434 -9.20414 -9.20313 -7.03359 -7.03049 -7.03031 -7.02931 -7.01951 -7.01891 -7.01634 -7.01610 -7.01560 -7.01543 -7.01511 -7.01438 -0.86095 -0.84369 -0.80067 -0.79872 -0.79377 -0.75320 -0.72255 -0.68917 -0.67525 -0.60059 -0.58416 -0.56913 -0.49509 -0.49103 -0.47819 -0.43740 -0.43224 -0.42495 -0.41471 -0.40493 -0.40048 -0.38153 -0.37415 -0.35779 -0.34288 -0.32659 -0.32181 -0.31214 -0.30032 -0.29784 -0.28134 -0.27962 -0.27679 -0.26642 -0.23953 -0.22241 -0.10736 -0.07875 -0.06422 -0.05424 -0.04487 -0.00166 0.00166 0.01136 0.08968 0.09564 0.10707 0.13022 0.13499 0.14917 0.16474 0.19074 0.19931 0.20823 0.23000 0.23383 0.25898 0.27121 0.28117 0.29456 0.31247 0.31676 0.32523 0.32719 0.33339 0.33997 0.34122 0.35417 0.36445 0.37032 0.37599 0.38213 0.38741 0.39552 0.39750 0.41458 0.41581 0.41805 0.47884 0.49700 0.49943 0.51900 0.53232 0.53287 0.55551 0.56938 0.60182 0.62356 0.62741 0.63721 0.64443 0.65012 0.66025 0.66716 0.70333 0.70509 0.70822 0.74550 0.76537 0.77719 0.79147 0.82975 0.86829 0.88654 0.90035 0.93797 0.94528 0.95350 0.98599 1.00477 1.05745 1.09703 1.12622 1.13396 1.17692 1.18384 1.21831 1.29806 1.35381 1.38699 5.83803 5.83945 5.84078 5.84692 5.87418 5.87540 5.87572 5.88244 5.90219 5.90378 5.93897 5.96353 8.69687 8.79052 8.89651 8.90927 22.19129 22.40783 22.53089 22.54323 22.55136 22.63935 22.66161 22.69144 22.72933 22.75814 217.58810 217.69413 217.81020 217.82633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C H H H H 0.006627 0.007032 0.004457 0.005308 0.470387 0.451897 -0.351055 -0.406768 -0.277590 -0.442557 -0.091532 -0.105777 -0.123958 -0.225725 0.287561 0.271745 0.255484 0.264464 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 Cl Cl Cl Cl C C C C C C C C C C 0.006627 0.007032 0.004457 0.005308 0.470387 0.451897 -0.063494 -0.135023 -0.277590 -0.187074 -0.091532 -0.105777 -0.123958 0.038739 0.00000 -2.58496767e-01 -1.04257838e+00 9.10381078e-05 2.54632838e+02 7.96544511e+00 1.57292854e+02 9.50620002e-04 -6.90265800e-03 5.12585837e+01 -0.0026 -0.0009 0.0033 3.5857 9.3212 11.0906 56.0438 60.3135 140.5888 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 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 56.0388 60.3089 140.5880 142.8212 183.3993 183.6444 197.0476 258.6405 289.6665 293.9950 330.1569 378.7930 423.5603 427.7948 454.5953 514.5255 542.7741 569.1705 623.7623 655.2000 660.0922 681.5135 759.4199 806.0439 842.8053 886.4369 887.9510 893.7763 957.3183 963.8815 1115.7244 1135.5618 1159.2634 1227.3005 1257.6728 1267.2008 1366.0406 1391.1722 1410.7897 1431.5580 1479.2332 1553.9615 1578.3619 1617.3491 3148.1310 3158.2385 3176.0198 3176.7548 24.9373 14.9786 20.0570 6.9451 30.8380 6.2830 30.6213 18.6885 23.8338 6.0768 7.0894 10.2838 3.1967 9.7455 12.0933 5.2972 4.0954 5.8427 8.6453 5.3928 8.2182 8.0909 3.4456 1.3493 5.3878 1.6176 9.0090 1.4341 7.5677 1.3734 2.0353 2.4646 1.7544 1.8226 1.4691 3.2136 4.5393 6.7817 3.4963 4.0607 4.4393 9.9022 6.9048 7.6421 1.0892 1.0925 1.0970 1.0921 0.0461 0.0321 0.2336 0.0835 0.6111 0.1248 0.7005 0.7366 1.1783 0.3095 0.4553 0.8694 0.3379 1.0508 1.4725 0.8263 0.7109 1.1152 1.9818 1.3640 2.1098 2.2141 1.1708 0.5165 2.2548 0.7489 4.1851 0.6750 4.0862 0.7518 1.4928 1.8725 1.3891 1.6175 1.3691 3.0404 4.9907 7.7330 4.1000 4.9030 5.7232 14.0884 10.1347 11.7780 6.3599 6.4201 6.5195 6.4932 0.0796 0.3371 0.2513 0.4580 0.0442 0.0183 0.0162 0.2179 0.0878 2.2215 1.1432 3.8157 10.8577 2.9177 23.8499 10.2365 1.2602 5.3492 38.9395 0.7695 1.6173 8.5698 1.9301 21.0687 0.9699 6.8446 44.9553 54.2831 84.6631 3.0011 41.9494 60.1609 12.7104 27.4610 15.5141 23.5988 2.1023 33.6406 3.9650 10.5774 82.0358 18.2809 31.4117 11.4116 3.1000 0.5447 2.7242 3.2676 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.51 0.00 0.00 -0.49 0.00 0.00 0.33 0.00 0.00 -0.24 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.23 0.00 0.00 -0.12 0.00 0.00 0.16 0.00 0.00 -0.17 0.00 0.00 -0.38 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.33 0.00 0.00 0.39 0.00 0.00 -0.26 0.00 0.00 -0.30 0.00 0.00 -0.22 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 -0.34 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 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