Gaussian 09 GINC-KIMIK2068 CBGUSER 000093442 EM64L-G09RevD.01 30-Jun-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 356.84639999999985 0 1 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20822.inp" -scrdir="/scratch/" chk=000093442.chk nprocshared=4 mem=3GB #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 000093442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 14 14 16 16 17 17 18 9 10 11 12 13 15 8 9 10 11 12 13 14 16 17 15 15 19 18 20 18 21 22 1.7433 1.7313 1.731 1.7311 1.7405 1.731 1.4553 1.3955 1.3956 1.395 1.3949 1.3949 1.3951 1.3949 1.395 1.3949 1.395 1.0883 1.395 1.0872 1.395 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 4 4 8 5 5 9 10 10 15 6 6 13 11 11 18 12 12 18 16 16 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 8 17 17 9 15 15 15 19 19 13 14 14 18 20 20 18 21 21 17 22 22 120.4822 119.5869 119.9309 120.0062 120.0047 119.9891 119.5956 120.3662 120.0382 122.3109 117.6672 120.0218 122.2995 117.6824 120.018 122.3027 117.6922 120.0051 120.4611 119.5352 120.0037 120.006 119.9499 120.0441 122.7118 117.2888 119.9994 119.9837 120.9993 119.0169 119.9977 120.9915 119.0108 120.0063 119.9943 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 4 4 8 8 5 5 9 9 10 10 19 19 11 11 20 20 12 12 21 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 16 3 16 4 17 4 17 5 15 5 15 15 19 15 19 18 20 18 20 18 21 18 21 6 14 6 14 6 13 6 13 17 22 17 22 16 22 16 22 90.058 -89.9745 -89.9933 89.9742 -0.0221 179.9674 -179.9707 0.0189 0.0717 -179.9821 -179.9793 -0.0331 -0.0644 179.9926 179.9681 0.025 0.0032 -179.959 179.9708 0.0085 -0.0575 179.9943 179.953 0.0048 179.9723 -0.0235 0.0237 -179.9722 -179.9891 0.0396 -0.0434 179.9852 -179.9876 0.0236 -0.0236 179.9876 0.0268 -179.9629 179.9755 -0.0142 -179.9903 0.0 0.0056 179.9958 0.0283 -179.9826 -179.9998 -0.0107 0.0052 -179.9839 179.9942 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46744 LenC2= 8134 LenP2D= 24703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01358 0.01891 0.01893 0.02148 0.02150 0.02152 0.02153 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.14879 0.16000 0.16000 0.16003 0.16154 0.22141 0.23506 0.23829 0.24981 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25015 0.25113 0.25272 0.27972 0.31271 0.31714 0.32379 0.32399 0.32453 0.35024 0.35146 0.35179 0.35271 0.37647 0.42390 0.42509 0.42608 0.42735 0.46299 0.46415 0.46439 0.46460 0.46463 0.46469 0.46569 0.50327 RFO step: Lambda=-8.41395392D-06. 1 2 0.00093534 0.00000084 0.00000059 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 3.41228 3.42352 3.43533 3.43533 3.40078 3.41223 2.82823 2.68053 2.67486 2.67897 2.67898 2.67478 2.65551 2.65997 2.65997 2.67197 2.65878 2.06404 2.66838 2.06590 2.66837 2.06590 2.06850 2.11771 2.12543 2.04005 2.12693 2.12691 2.02935 2.06597 2.08665 2.13057 2.08566 2.05661 2.14091 2.07621 2.06429 2.14268 2.07621 2.06429 2.14269 2.10924 2.10328 2.07067 2.07288 2.10980 2.10050 2.10952 2.06237 2.11129 2.07387 2.09522 2.11409 2.07387 2.09522 2.11410 2.10392 2.08964 2.08963 1.57168 -1.57181 -1.56980 1.56989 0.00005 -3.14154 3.14153 -0.00005 -0.00005 3.14149 -3.14154 0.00000 -0.00309 3.14088 3.14031 0.00109 0.00299 -3.14083 -3.14040 -0.00104 0.00002 -3.14152 -3.14158 0.00007 3.14158 -0.00003 0.00004 -3.14157 -3.13979 0.00088 -0.00056 3.14011 3.13984 -0.00081 0.00046 -3.14018 0.00003 -3.14157 3.14156 -0.00003 3.14157 -0.00002 -0.00001 3.14158 -0.00008 3.14097 -3.14074 0.00030 0.00012 -3.14092 3.14076 -0.00028 -0.00035 0.00012 0.00023 0.00023 -0.00103 -0.00028 -0.00124 0.00002 -0.00033 -0.00028 -0.00028 -0.00041 -0.00011 -0.00031 -0.00031 -0.00020 -0.00002 -0.00012 -0.00003 -0.00009 -0.00003 -0.00009 -0.00010 0.00009 -0.00001 -0.00009 0.00013 0.00013 -0.00026 0.00007 -0.00015 0.00007 0.00009 -0.00024 0.00015 0.00009 -0.00034 0.00025 0.00009 -0.00034 0.00025 -0.00009 0.00014 -0.00005 -0.00021 0.00007 0.00014 0.00021 -0.00033 0.00012 -0.00004 0.00012 -0.00008 -0.00003 0.00012 -0.00008 -0.00016 0.00008 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00113 0.00189 0.00217 0.00217 0.00003 0.00125 -0.00141 -0.00015 -0.00047 -0.00030 -0.00030 -0.00038 -0.00038 -0.00045 -0.00045 -0.00048 -0.00012 -0.00029 -0.00008 -0.00025 -0.00008 -0.00025 -0.00005 0.00019 0.00053 -0.00072 0.00070 0.00070 -0.00140 -0.00047 0.00008 0.00040 -0.00064 -0.00040 0.00104 -0.00055 -0.00058 0.00112 -0.00055 -0.00057 0.00112 0.00032 0.00006 -0.00038 -0.00102 0.00046 0.00057 -0.00035 -0.00033 0.00068 -0.00037 0.00002 0.00036 -0.00038 0.00002 0.00036 -0.00009 0.00005 0.00005 -0.00014 0.00009 -0.00013 0.00011 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 -0.00003 0.00030 0.00024 0.00007 0.00002 -0.00035 -0.00020 -0.00013 0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00001 0.00003 0.00004 -0.00013 -0.00003 -0.00007 0.00003 0.00015 0.00008 0.00000 -0.00007 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 -0.00001 0.00000 -0.00005 -0.00006 0.00002 0.00001 -0.00171 -0.00051 -0.00030 -0.00030 -0.00331 -0.00144 -0.00233 0.00030 -0.00031 -0.00034 -0.00035 -0.00058 0.00012 -0.00032 -0.00032 0.00000 0.00015 -0.00013 0.00013 -0.00006 0.00013 -0.00006 -0.00022 0.00034 -0.00029 -0.00005 0.00022 0.00024 -0.00046 0.00065 -0.00075 0.00011 0.00069 -0.00077 0.00009 0.00063 -0.00101 0.00037 0.00063 -0.00100 0.00037 -0.00061 0.00066 -0.00006 -0.00023 -0.00005 0.00028 0.00107 -0.00121 0.00014 0.00012 0.00067 -0.00079 0.00013 0.00067 -0.00079 -0.00054 0.00027 0.00027 -0.00011 0.00025 -0.00022 0.00014 -0.00003 -0.00004 0.00007 0.00006 -0.00001 0.00015 -0.00011 0.00005 0.00043 0.00050 0.00009 0.00016 -0.00021 -0.00062 0.00013 -0.00029 0.00001 -0.00013 0.00002 -0.00012 0.00007 0.00007 -0.00009 -0.00008 0.00027 -0.00001 0.00019 -0.00009 -0.00037 -0.00017 0.00005 0.00024 -0.00005 -0.00007 0.00009 0.00007 0.00001 0.00003 0.00000 0.00002 -0.00044 -0.00027 -0.00016 0.00001 0.00033 0.00016 0.00013 -0.00004 -0.00058 0.00137 0.00187 0.00187 -0.00328 -0.00018 -0.00374 0.00015 -0.00079 -0.00064 -0.00064 -0.00096 -0.00026 -0.00077 -0.00077 -0.00048 0.00003 -0.00042 0.00005 -0.00031 0.00005 -0.00031 -0.00026 0.00053 0.00024 -0.00076 0.00092 0.00094 -0.00186 0.00017 -0.00068 0.00050 0.00004 -0.00118 0.00113 0.00009 -0.00158 0.00149 0.00008 -0.00158 0.00149 -0.00028 0.00072 -0.00044 -0.00126 0.00041 0.00085 0.00072 -0.00154 0.00082 -0.00025 0.00068 -0.00043 -0.00025 0.00068 -0.00043 -0.00063 0.00031 0.00032 -0.00025 0.00034 -0.00035 0.00025 -0.00001 -0.00003 0.00008 0.00005 0.00000 0.00010 -0.00009 0.00002 0.00072 0.00074 0.00016 0.00018 -0.00056 -0.00083 0.00000 -0.00027 0.00000 -0.00010 0.00002 -0.00008 0.00005 0.00006 -0.00006 -0.00005 0.00014 -0.00004 0.00012 -0.00006 -0.00022 -0.00009 0.00004 0.00017 -0.00004 -0.00006 0.00006 0.00004 0.00001 0.00003 0.00000 0.00002 -0.00035 -0.00018 -0.00018 0.00000 0.00028 0.00010 0.00015 -0.00003 3.41169 3.42489 3.43720 3.43720 3.39750 3.41204 2.82449 2.68068 2.67408 2.67833 2.67833 2.67382 2.65525 2.65920 2.65920 2.67149 2.65882 2.06362 2.66843 2.06559 2.66843 2.06559 2.06823 2.11824 2.12566 2.03928 2.12785 2.12785 2.02749 2.06614 2.08597 2.13107 2.08570 2.05544 2.14205 2.07630 2.06271 2.14418 2.07629 2.06271 2.14418 2.10895 2.10400 2.07023 2.07162 2.11021 2.10135 2.11024 2.06083 2.11212 2.07362 2.09590 2.11366 2.07362 2.09590 2.11366 2.10329 2.08995 2.08995 1.57143 -1.57148 -1.57015 1.57014 0.00004 -3.14157 -3.14158 0.00000 -0.00006 3.14159 3.14155 0.00001 -0.00236 -3.14156 3.14047 0.00127 0.00243 3.14153 -3.14040 -0.00131 0.00002 3.14156 -3.14156 -0.00001 -3.14156 0.00003 -0.00002 3.14157 -3.13965 0.00084 -0.00044 3.14005 3.13962 -0.00090 0.00051 -3.14001 -0.00002 3.14156 -3.14156 0.00001 3.14158 0.00001 -0.00001 -3.14158 -0.00043 3.14079 -3.14091 0.00031 0.00040 -3.14082 3.14091 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001236 0.000203 0.004999 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.038383e-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 1 2 3 4 5 6 7 7 7 8 8 9 10 11 12 13 14 14 16 16 17 17 18 9 10 11 12 13 15 8 9 10 11 12 13 14 16 17 15 15 19 18 20 18 21 22 1.8057 1.8116 1.8179 1.8179 1.7996 1.8057 1.4966 1.4185 1.4155 1.4177 1.4177 1.4154 1.4052 1.4076 1.4076 1.4139 1.407 1.0922 1.412 1.0932 1.412 1.0932 1.0946 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A31 A32 A33 A34 A35 A36 8 8 9 7 7 11 1 1 7 2 2 7 3 3 8 4 4 8 5 5 9 10 10 15 6 6 13 11 11 18 12 12 18 16 16 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 7 14 14 8 16 16 8 17 17 9 15 15 15 19 19 13 14 14 18 20 20 18 21 21 17 22 22 121.3361 121.7779 116.886 121.8639 121.863 116.273 118.3714 119.556 122.0727 119.4994 117.8353 122.6652 118.9579 118.2753 122.7666 118.9581 118.2749 122.7668 120.8505 120.509 118.6405 118.7673 120.8828 120.3499 120.8668 118.1649 120.9683 118.8242 120.0473 121.1286 118.8239 120.0472 121.1289 120.5455 119.7273 119.7272 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 3 3 8 8 4 4 8 8 5 5 9 9 10 10 19 19 11 11 20 20 12 12 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 2 14 2 14 3 16 3 16 4 17 4 17 5 15 5 15 15 19 15 19 18 20 18 20 18 21 18 21 6 14 6 14 6 13 6 13 17 22 17 22 16 22 16 90.0506 -90.0583 -89.943 89.9481 0.0027 -179.997 -180.0034 -0.003 -0.003 179.9938 180.0031 0.0 -0.1769 -180.0408 179.9262 0.0624 0.1716 180.0436 -179.9316 -0.0596 0.0011 180.0043 -179.9992 0.0039 -180.0009 -0.0016 0.0021 180.0014 -179.8968 0.0504 -0.032 179.9151 179.8994 -0.0464 0.0266 -179.9192 0.0015 180.0014 -180.0016 -0.0017 179.9987 -0.0012 -0.0006 -180.0005 -0.0045 179.964 -179.9511 0.0174 0.0072 -179.9614 179.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.84639999999985 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97495 1.00903 1.09557 0.92226 1.80041 1.78543 1.80219 0.22693 0.22822 0.22718 0.90045 0.70871 0.91800 0.85039 0.58003 0.93760 0.74383 1.22402 0.97473 1.00926 1.09258 0.92560 1.79769 1.78845 1.80229 0.22712 0.22792 0.22723 0.86579 0.74802 0.91883 0.81078 0.63399 0.94305 0.74382 1.22403 0.97466 1.00937 1.09081 0.92684 1.79979 1.80221 1.78657 0.22701 0.22727 0.22807 0.89180 0.91734 0.72396 0.85728 0.94419 0.60227 0.74382 1.22403 0.97466 1.00937 1.09081 0.92684 1.79978 1.80221 1.78658 0.22701 0.22727 0.22807 0.89169 0.91735 0.72405 0.85712 0.94421 0.60240 0.74383 1.22401 0.97481 1.00936 1.09474 0.91612 1.79611 1.78977 1.80227 0.22734 0.22789 0.22744 0.84518 0.76403 0.91649 0.76843 0.65560 0.95043 0.74383 1.22402 0.97468 1.00953 1.09391 0.91739 1.78262 1.80339 1.80235 0.22841 0.22669 0.22743 0.67352 0.93844 0.91758 0.51448 0.91441 0.95199 1.17422 0.81375 0.74837 0.33040 0.92083 0.90543 0.82576 -0.14282 -0.38276 0.21660 1.17422 0.81374 0.74745 0.33851 0.91160 0.83316 0.90972 -0.12814 0.21668 -0.33677 1.17432 0.81376 0.73494 0.71473 0.91762 0.82966 0.85624 -0.00993 0.00939 0.24429 1.17433 0.81378 0.74103 0.70406 0.90857 0.85197 0.84318 0.10302 -0.03149 0.25165 1.17434 0.81377 0.74300 0.69997 0.92824 0.84122 0.83202 0.07034 0.24980 -0.02926 1.17434 0.81377 0.74299 0.70000 0.92820 0.84124 0.83209 0.07036 0.24977 -0.02928 1.17429 0.81386 0.73517 0.65011 0.89140 0.84900 0.87409 -0.05196 -0.07620 0.23605 1.17431 0.81399 0.74997 0.49695 0.90573 0.94345 0.79290 -0.01162 0.14498 0.20695 1.17432 0.81390 0.74140 0.66339 0.81076 0.94611 0.85088 -0.04494 -0.03759 0.24094 1.17434 0.81404 0.75308 0.50187 0.90675 0.77725 0.95144 -0.00618 0.22064 0.13497 1.17434 0.81404 0.75308 0.50181 0.90673 0.77727 0.95147 -0.00628 0.22069 0.13505 1.17438 0.81412 0.75752 0.52300 0.95082 0.75616 0.91620 0.14151 0.23143 -0.05297 0.50948 0.20588 0.51475 0.22381 0.51480 0.22374 0.51777 0.23714 -2.5642 0.7088 -0.0009 2.6604 -130.4056 -144.2769 -144.0204 5.1352 0.0000 -0.0004 9.1620 -4.7092 -4.4528 5.1352 0.0000 -0.0004 -204.6174 25.9616 -0.0432 -25.9498 8.3334 -0.0102 -47.8572 4.8992 -0.0132 -0.0155 -4955.1765 -1834.5318 -1463.2243 157.6018 -0.0314 110.5044 -0.0187 -0.0157 0.0409 -1195.2454 -1090.5969 -575.0875 0.0215 -0.0006 36.8995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562949 0.000000 4.106147 4.137690 0.000000 4.106387 4.137635 5.582479 0.000000 3.229079 6.421772 5.918687 5.918943 0.000000 5.588505 5.508272 6.626996 6.627251 3.253952 0.000000 2.776119 2.794832 3.104389 3.104373 4.135582 4.651944 0.000000 3.070590 3.110670 2.794645 2.794646 5.337614 6.148517 1.496637 0.000000 1.805698 4.095524 3.694327 3.694477 2.802587 4.112074 1.418476 2.541673 0.000000 4.078785 1.811648 3.697519 3.697531 4.610487 4.073142 1.415477 2.544557 2.414869 0.000000 3.664056 3.705704 1.817900 4.092385 6.108992 7.001118 2.547503 1.417651 3.437539 3.440563 0.000000 3.664124 3.705725 4.092388 1.817897 6.109069 7.001221 2.547494 1.417653 3.437585 3.440590 2.408047 0.000000 2.790242 4.622225 4.650740 4.650927 1.799614 2.807031 2.479462 3.851257 1.415431 2.810873 4.723032 4.723093 0.000000 4.622273 2.762999 4.648774 4.648926 4.112442 2.763751 2.474950 3.847378 2.816581 1.405233 4.718868 4.718948 2.454816 0.000000 4.099865 4.076015 5.047276 5.047483 2.796688 1.805672 2.846622 4.343258 2.433357 2.420171 5.232012 5.232096 1.413946 1.406968 0.000000 4.614850 4.661449 2.776760 4.626116 7.367535 8.394247 3.852774 2.480128 4.716919 4.720990 1.407594 2.808356 6.060000 6.055821 6.613683 0.000000 4.614941 4.661434 4.626125 2.776753 7.367624 8.394336 3.852771 2.480134 4.716971 4.720998 2.808362 1.407596 6.060063 6.055876 6.613754 2.452425 0.000000 5.015816 5.064886 4.093221 4.093211 7.916077 9.004428 4.352624 2.855988 5.233071 5.237580 2.427285 2.427282 6.621286 6.617052 7.199244 1.412045 1.412043 0.000000 5.714511 2.889265 5.381275 5.381441 4.970495 2.885165 3.461877 4.721864 3.908822 2.177912 5.529591 5.529685 3.443930 1.092242 2.173828 6.820340 6.820401 7.375193 0.000000 5.341843 5.387452 2.891240 5.719295 8.059601 9.101759 4.719091 3.461694 5.519000 5.523463 2.171976 3.901477 6.814731 6.811006 7.361897 1.093225 3.448591 2.187477 7.537652 0.000000 5.341993 5.387417 5.719307 2.891230 8.059750 9.101902 4.719086 3.461701 5.519081 5.523469 3.901485 2.171979 6.814832 6.811086 7.362007 3.448595 1.093228 2.187480 7.537743 4.362069 0.000000 5.958752 6.008786 4.950440 4.950430 8.948834 10.099016 5.447226 3.950589 6.302943 6.308002 3.421090 3.421088 7.699475 7.695453 8.293846 2.173681 2.173679 1.094602 8.427536 2.520024 2.520027 0.000000 0.3514605 0.1757871 0.1650388 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= 224 224 224 224 224 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 9870 NPrTT= 46744 LenC2= 8067 LenP2D= 24386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.57537501312 -3218.62608749631 -0.050712483191 -3218.83528793086 -0.209200434550 -3218.85241724130 -0.017129310443 -3218.87078889884 -0.018371657540 -3218.87188718666 -0.001098287817 -3218.87211440566 -0.000227218998 -3218.87211998680 -0.000005581143 -3218.87212261836 -0.000002631563 -3218.87242834649 -0.000305728126 -3218.87242903052 -0.000000684036 -3218.87242877382 0.000000256705 -3218.87242912273 -0.000000348913 -3218.87242912678 -0.000000004052 -3218.87242912717 -0.000000000385 -3218.87242912731 -0.000000000142 -3218.87242912730 0.000000000007 -3218.87242912734 -0.000000000040 -3218.87242913 18 3.210185699023e+03 -1.188213553681e+04 3.324527442422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 402653184 MDV= 11402110 LenX= 11402110 LenY= 11345973 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00885103e+00 2.78849264e-01 -3.39124656e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.011498669 -0.024418768 0.000019078 -0.022442759 0.027476228 -0.000020465 0.021206463 0.002098838 0.031268533 0.021196437 0.002036526 -0.031251284 0.017958502 -0.024457550 0.000001894 0.034957684 0.002513650 -0.000001613 -0.003654570 0.003688425 -0.000067534 0.007779896 -0.000723990 0.000112677 0.008171857 0.014811355 -0.000023298 0.027073688 -0.016646552 0.000080130 -0.026452910 -0.002575066 -0.018669374 -0.026551800 -0.002424131 0.018626987 0.001952435 0.000917840 0.000048992 0.002079954 0.010099909 -0.000028448 -0.021883655 0.008089604 -0.000014859 -0.011036474 -0.000972748 0.010096239 -0.011010131 -0.001065909 -0.010077890 -0.004328086 -0.000506098 -0.000015888 0.002108767 0.002664879 -0.000003927 -0.000074752 -0.000023194 0.005586048 -0.000119287 -0.000024923 -0.005655703 -0.005432591 -0.000558327 -0.000010295 0.034957684 0.013327255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3218.89370868488 -3218.89377466403 -0.000065979149 -3218.89376328624 0.000011377789 -3218.89379857415 -0.000035287910 -3218.89379982515 -0.000001250998 -3218.89379996741 -0.000000142270 -3218.89379997094 -0.000000003522 -3218.89379997165 -0.000000000713 -3218.89379997189 -0.000000000240 -3218.89379997185 0.000000000044 -3218.89379997 10 3.208834052200e+03 -1.178467095745e+04 3.276636764648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 402653184 MDV= 11402110 LenX= 11402110 LenY= 11345973 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730977 -100.730837 -100.730564 -100.727898 -100.721862 -100.721862 -10.008440 -10.007146 -10.006279 -10.002337 -9.994316 -9.994306 -9.973726 -9.967092 -9.955470 -9.944323 -9.941776 -9.941752 -9.209836 -9.209610 -9.209406 -9.206808 -9.200820 -9.200806 -7.036162 -7.036155 -7.035735 -7.032887 -7.026711 -7.026710 -7.021742 -7.021481 -7.021400 -7.021026 -7.020584 -7.020508 -7.018779 -7.018198 -7.012869 -7.012867 -7.012325 -7.012324 -0.874827 -0.847804 -0.824717 -0.820154 -0.808370 -0.792207 -0.768915 -0.764710 -0.734110 -0.691563 -0.686665 -0.679455 -0.600797 -0.579077 -0.567008 -0.559356 -0.503112 -0.491210 -0.472645 -0.461907 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-0.03811 -0.00002 -0.01180 0.05650 0.03927 -0.04684 -0.00001 -0.04589 -0.00001 0.08671 -0.07494 0.03002 -0.20439 -0.00878 -0.00002 0.03797 -0.00583 -0.05820 -0.08297 0.07193 -0.05122 0.00001 0.07963 0.00000 0.00100 0.00959 0.11132 -0.01680 -0.01499 0.00478 -0.04628 -0.00102 -0.00001 0.00640 -0.00172 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97513 1.00934 1.09680 0.92535 1.80006 1.78466 1.80233 0.22715 0.22859 0.22738 0.89355 0.69471 0.91744 0.86355 0.60303 0.94975 0.74384 1.22400 0.97495 1.00966 1.09342 0.92996 1.79662 1.78817 1.80244 0.22751 0.22832 0.22747 0.84817 0.73938 0.91764 0.82277 0.67041 0.95839 0.74384 1.22400 0.97488 1.00982 1.09125 0.93168 1.79862 1.80231 1.78638 0.22742 0.22755 0.22853 0.87298 0.91535 0.71568 0.86591 0.96100 0.64496 0.74384 1.22400 0.97488 1.00982 1.09125 0.93168 1.79862 1.80231 1.78638 0.22742 0.22755 0.22853 0.87294 0.91537 0.71570 0.86585 0.96104 0.64498 0.74385 1.22399 0.97509 1.00945 1.09809 0.91589 1.79582 1.78870 1.80250 0.22755 0.22822 0.22754 0.83900 0.74710 0.91787 0.78450 0.66705 0.95817 0.74385 1.22399 0.97494 1.00980 1.09557 0.92084 1.78119 1.80346 1.80250 0.22891 0.22692 0.22763 0.65002 0.93651 0.91689 0.53800 0.93486 0.96411 1.17430 0.81382 0.74783 0.38073 0.90044 0.89106 0.81968 -0.14062 -0.35226 0.22540 1.17430 0.81382 0.74692 0.39192 0.89176 0.82604 0.89543 -0.12362 0.22633 -0.32691 1.17444 0.81379 0.73576 0.74715 0.90036 0.80175 0.84213 -0.03984 0.01145 0.24441 1.17446 0.81380 0.74082 0.74035 0.88896 0.82014 0.83159 0.06377 -0.03091 0.24846 1.17450 0.81378 0.74380 0.73171 0.90926 0.82728 0.79391 0.03897 0.24738 -0.02081 1.17450 0.81378 0.74380 0.73170 0.90923 0.82730 0.79392 0.03897 0.24738 -0.02081 1.17438 0.81393 0.73256 0.67915 0.87230 0.82930 0.86298 -0.04832 -0.07055 0.23868 1.17433 0.81404 0.75134 0.50634 0.89609 0.94297 0.79207 0.00788 0.13916 0.21084 1.17444 0.81393 0.74047 0.69560 0.77864 0.93117 0.83824 -0.03111 -0.08071 0.24188 1.17437 0.81408 0.75364 0.51708 0.89613 0.77578 0.94749 0.00660 0.22416 0.12367 1.17437 0.81408 0.75364 0.51708 0.89612 0.77579 0.94750 0.00657 0.22418 0.12368 1.17442 0.81415 0.75774 0.53947 0.94561 0.75148 0.90472 0.14215 0.23386 -0.05512 0.50519 0.20594 0.51002 0.22622 0.51002 0.22622 0.51320 0.24342 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.033350 -0.003130 -0.022153 -0.022149 0.049615 0.020013 0.539626 0.484020 -0.231411 -0.291446 -0.259773 -0.259773 -0.084420 -0.235075 -0.102545 -0.233021 -0.233017 -0.208480 0.288867 0.263762 0.263761 0.243378 0.00000 -1.15705629e+00 2.65944562e-01 -2.35277594e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9409 0.6760 -0.0006 3.0176 -128.4957 -145.3597 -145.6545 5.7230 -0.0012 0.0004 11.3409 -5.5230 -5.8179 5.7230 -0.0012 0.0004 -227.4863 25.5980 -0.0147 -26.6941 7.3371 -0.0145 -51.4986 4.8110 -0.0073 -0.0124 -5203.8833 -1907.4252 -1520.8200 170.5746 -0.3342 119.2406 0.0976 -0.3314 0.1820 -1252.1446 -1143.9414 -598.1995 0.0736 -0.1087 41.2055 0 -3218.8938 6.687E-9 3.657E-4 8.4316806,-4.1062484,-4.3254322,4.2549147,-0.0008977,0.0003278 C01 [X(C12H4Cl6)] -1.1570563 0.2659446 -0.0002353 @ 0.000193935 0.000287694 -0.000001436 0.000018349 0.000151139 -0.000001114 0.000003155 0.000006933 0.000262686 0.000004677 0.000003706 -0.000263295 -0.000668989 0.000779675 -0.000001053 -0.000294940 0.000106230 -0.000000139 -0.001191053 0.000105223 0.000006765 0.001270179 0.000209355 -0.000005205 0.000261814 -0.000164698 -0.000002612 0.000033016 -0.000712429 0.000002799 -0.000339681 -0.000042060 -0.000884755 -0.000343568 -0.000028650 0.000886108 0.000378453 -0.000736123 0.000004104 0.000197799 0.000487711 -0.000002872 -0.000072611 -0.000463391 -0.000001161 0.000429082 0.000059189 0.000322059 0.000430938 0.000054535 -0.000323416 -0.000251908 -0.000031577 0.000000867 -0.000070827 -0.000104715 -0.000000005 -0.000042075 0.000006047 -0.000128127 -0.000041478 0.000005797 0.000129588 0.000095734 0.000020408 0.000000213 356.84639999999985 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000093442 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.84639999999985 0 1 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000093442-Freq.chk nprocshared=4 mem=3GB #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 000093442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001368 0.000370 0.016390 0.004880 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.089223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.3063606394 236 520 236 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.84639999999985 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.562949 0.000000 4.106147 4.137691 0.000000 4.106387 4.137634 5.582480 0.000000 3.229079 6.421772 5.918687 5.918944 0.000000 5.588506 5.508271 6.626996 6.627251 3.253953 0.000000 2.776120 2.794832 3.104389 3.104373 4.135583 4.651944 0.000000 3.070590 3.110669 2.794645 2.794646 5.337615 6.148517 1.496637 0.000000 1.805699 4.095523 3.694327 3.694477 2.802588 4.112074 1.418476 2.541672 0.000000 4.078786 1.811647 3.697520 3.697532 4.610487 4.073141 1.415478 2.544558 2.414869 0.000000 3.664056 3.705703 1.817900 4.092385 6.108992 7.001118 2.547502 1.417651 3.437538 3.440563 0.000000 3.664124 3.705724 4.092387 1.817897 6.109069 7.001221 2.547494 1.417653 3.437585 3.440591 2.408046 0.000000 2.790242 4.622224 4.650740 4.650927 1.799615 2.807031 2.479463 3.851257 1.415432 2.810873 4.723032 4.723094 0.000000 4.622274 2.762999 4.648774 4.648926 4.112442 2.763750 2.474950 3.847378 2.816581 1.405232 4.718867 4.718947 2.454816 0.000000 4.099866 4.076015 5.047277 5.047484 2.796688 1.805671 2.846622 4.343259 2.433357 2.420171 5.232012 5.232097 1.413946 1.406968 0.000000 4.614849 4.661448 2.776759 4.626116 7.367535 8.394246 3.852773 2.480128 4.716919 4.720990 1.407594 2.808355 6.060000 6.055821 6.613683 0.000000 4.614941 4.661433 4.626125 2.776753 7.367623 8.394335 3.852770 2.480133 4.716970 4.720998 2.808361 1.407595 6.060062 6.055875 6.613753 2.452425 0.000000 5.015815 5.064885 4.093220 4.093212 7.916077 9.004427 4.352623 2.855987 5.233070 5.237580 2.427285 2.427281 6.621286 6.617051 7.199244 1.412045 1.412043 0.000000 5.714511 2.889265 5.381275 5.381441 4.970495 2.885165 3.461877 4.721864 3.908822 2.177912 5.529591 5.529685 3.443929 1.092242 2.173828 6.820339 6.820400 7.375193 0.000000 5.341842 5.387451 2.891239 5.719295 8.059601 9.101758 4.719091 3.461693 5.519000 5.523463 2.171976 3.901476 6.814731 6.811006 7.361897 1.093225 3.448590 2.187477 7.537652 0.000000 5.341993 5.387417 5.719306 2.891231 8.059750 9.101901 4.719085 3.461700 5.519081 5.523469 3.901484 2.171978 6.814832 6.811086 7.362008 3.448595 1.093228 2.187480 7.537742 4.362069 0.000000 5.958752 6.008785 4.950439 4.950431 8.948834 10.099016 5.447226 3.950589 6.302943 6.308003 3.421090 3.421087 7.699475 7.695452 8.293846 2.173681 2.173679 1.094602 8.427535 2.520024 2.520027 0.000000 C12H4Cl6 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 0 356.84639999999985 AuxInfo=1/0/N:18,16,17,14,11,12,10,15,8,7,13,9,3,4,2,6,5,1/E:(2,3)(5,6)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s3s8;s4s8;s5s9;s10;s6s13s14;s11;s12;s16s17;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3514605 0.1757872 0.1650388 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= 9870 NPrTT= 46744 LenC2= 8067 LenP2D= 24386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.65D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.64639535395 -3218.67881922081 -0.032423866865 -3218.84881762483 -0.169998404022 -3218.86718337745 -0.018365752613 -3218.89210911400 -0.024925736553 -3218.89325822788 -0.001149113878 -3218.89348953725 -0.000231309371 -3218.89349397939 -0.000004442139 -3218.89349545859 -0.000001479197 -3218.89373959767 -0.000244139082 -3218.89373986079 -0.000000263126 -3218.89373919643 0.000000664362 -3218.89374020374 -0.000001007306 -3218.89374022674 -0.000000023005 -3218.89374022723 -0.000000000483 -3218.89374022728 -0.000000000053 -3218.89374022736 -0.000000000084 -3218.89374022732 0.000000000038 -3218.89374023 18 3.208834166762e+03 -1.178467100501e+04 3.276636737379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 402653184 MDV= 11401734 LenX= 11401734 LenY= 11345597 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725541. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 4.69D+02 8.43D+00. AX will form 66 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 6.60D+01 1.16D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 5.82D-01 1.28D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 1.54D-03 4.45D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 8.75D-07 1.17D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 28 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 1.40D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 4.29D-14 1.57D-08. 1 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 2.65D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 362 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.110 3.196 160.304 0.001 -0.001 144.458 442.435 3.663 311.905 0.005 -0.001 277.629 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1551.400S 2017-06-30T10:23:44.000+02:00 -100.73098 -100.73083 -100.73055 -100.72789 -100.72186 -100.72186 -10.00844 -10.00715 -10.00628 -10.00234 -9.99432 -9.99431 -9.97373 -9.96710 -9.95547 -9.94432 -9.94178 -9.94175 -9.20984 -9.20961 -9.20940 -9.20681 -9.20082 -9.20081 -7.03616 -7.03616 -7.03573 -7.03288 -7.02671 -7.02671 -7.02175 -7.02148 -7.02139 -7.02103 -7.02058 -7.02050 -7.01878 -7.01820 -7.01287 -7.01287 -7.01233 -7.01232 -0.87483 -0.84781 -0.82472 -0.82016 -0.80837 -0.79221 -0.76892 -0.76471 -0.73411 -0.69156 -0.68667 -0.67946 -0.60080 -0.57908 -0.56701 -0.55936 -0.50311 -0.49121 -0.47264 -0.46191 -0.44191 -0.43109 -0.42122 -0.41763 -0.40885 -0.40540 -0.38807 -0.38574 -0.37012 -0.35551 -0.35498 -0.34701 -0.33780 -0.32726 -0.30743 -0.30626 -0.29807 -0.29491 -0.29089 -0.28925 -0.28565 -0.28128 -0.27548 -0.24952 -0.24759 -0.23931 -0.23790 -0.08746 -0.08411 -0.07978 -0.07575 -0.06898 -0.05057 -0.03295 -0.01356 -0.00698 0.01050 0.05010 0.06117 0.10291 0.11958 0.12279 0.12788 0.14611 0.16549 0.18862 0.18942 0.19232 0.21828 0.22638 0.23858 0.24551 0.24670 0.25542 0.27971 0.30055 0.30312 0.30714 0.31496 0.31886 0.32653 0.33612 0.34206 0.34313 0.35031 0.35142 0.35519 0.35900 0.36606 0.37697 0.38571 0.38981 0.40299 0.40700 0.40782 0.42126 0.43673 0.44114 0.45308 0.47387 0.48847 0.49528 0.50224 0.50928 0.53816 0.54107 0.55005 0.55869 0.58336 0.58468 0.60824 0.61974 0.62964 0.64196 0.65992 0.66038 0.68123 0.68796 0.69903 0.72023 0.72385 0.72712 0.73379 0.74833 0.74935 0.75503 0.76935 0.79487 0.82058 0.83283 0.86392 0.89014 0.89019 0.90671 0.91549 0.93188 0.93886 0.94910 0.99916 1.02720 1.03470 1.04540 1.13509 1.14601 1.15845 1.16030 1.18272 1.21910 1.23888 1.23971 1.34204 1.41725 5.82480 5.83099 5.85780 5.86119 5.86999 5.87134 5.87654 5.87945 5.88315 5.88940 5.89534 5.89557 5.89891 5.90123 5.90973 5.91742 5.94257 5.97678 8.67106 8.78461 8.83660 8.85389 8.86470 8.93291 22.18720 22.39496 22.50931 22.52770 22.53745 22.55467 22.62099 22.63110 22.64448 22.65590 22.74971 22.76346 217.55942 217.68970 217.74348 217.76479 217.77590 217.85028 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 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.033385 -0.003214 -0.022139 -0.022136 0.049619 0.019940 0.539383 0.483996 -0.231332 -0.291195 -0.259812 -0.259810 -0.084539 -0.235151 -0.102346 -0.232981 -0.232978 -0.208469 0.288896 0.263754 0.263753 0.243375 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.033385 -0.003214 -0.022139 -0.022136 0.049619 0.019940 0.539383 0.483996 -0.231332 -0.291195 -0.259812 -0.259810 -0.084539 0.053745 -0.102346 0.030772 0.030776 0.034907 0.00000 -1.17316439e+00 1.83234792e-01 9.10433220e-05 2.47110228e+02 3.19609336e+00 1.60303701e+02 1.43321610e-03 -5.64963568e-04 1.44458382e+02 -4.9927 -4.6096 0.0033 0.0038 0.0040 4.9229 20.8906 34.7992 54.6366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8576 34.7848 54.6309 70.2955 86.4160 89.5578 131.9130 155.6838 184.3573 195.3961 199.4034 206.3950 254.9702 271.9556 293.3662 313.1736 330.9683 350.6261 386.7538 387.4067 471.2230 471.3416 513.7945 525.6810 532.9409 551.5716 613.5438 622.9422 700.1821 732.4905 743.1057 754.2661 768.9988 784.6266 826.2262 862.4830 898.6407 974.7163 991.4529 1063.6384 1069.2358 1122.4761 1155.6210 1160.7352 1194.0096 1249.2813 1319.9677 1340.0273 1353.2417 1394.3884 1414.8817 1458.8377 1534.6814 1560.0221 1571.5693 1596.8430 3152.0161 3173.5822 3184.0377 3186.1814 21.3515 19.3737 7.0617 32.4108 26.8914 28.0918 28.0953 9.9440 28.2260 4.6272 25.0530 31.6031 18.7145 7.2798 7.3658 24.7406 9.1972 32.5443 8.7477 13.9845 9.2602 5.6330 9.4784 5.1984 4.6606 5.8264 6.3588 9.9637 8.1448 7.9891 3.1741 8.8632 8.5200 1.6920 9.3584 1.4177 1.3629 1.3342 8.7337 3.0150 5.2034 2.7154 1.4598 2.1926 1.3992 3.2461 6.4409 11.1950 10.2882 3.0655 2.2098 4.3369 10.3227 6.8951 9.4562 8.9153 1.0877 1.0931 1.0996 1.0935 0.0055 0.0138 0.0124 0.0944 0.1183 0.1328 0.2880 0.1420 0.5652 0.1041 0.5869 0.7932 0.7168 0.3172 0.3735 1.4297 0.5936 2.3573 0.7709 1.2366 1.2115 0.7373 1.4742 0.8464 0.7799 1.0444 1.4103 2.2781 2.3526 2.5255 1.0327 2.9709 2.9685 0.6137 3.7640 0.6213 0.6485 0.7468 5.0582 2.0097 3.5049 2.0158 1.1486 1.7405 1.1753 2.9850 6.6119 11.8441 11.1005 3.5117 2.6064 5.4381 14.3245 9.8868 13.7605 13.3939 6.3670 6.4864 6.5678 6.5407 0.0096 0.2497 1.5405 0.0030 0.0365 0.1396 0.0588 0.3032 0.3859 0.0002 0.6143 0.0210 0.4077 1.2365 1.6804 0.4780 0.0012 0.0794 4.1981 12.7314 1.8425 2.1974 8.7841 0.6666 4.9049 12.6427 37.2632 0.0521 15.7291 51.6587 18.0385 27.6481 34.3937 65.1489 10.9402 19.0783 0.0000 0.5467 12.2131 10.1075 12.3261 8.7531 8.0981 31.3025 13.4980 11.9164 89.3871 4.0038 3.9457 95.4552 68.9521 6.4215 31.1269 47.7667 60.1051 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