Gaussian 09 GINC-KIMIK2029 CBGUSER 000063110 EM64L-G09RevD.01 2-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 285.94039999999984 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,6,16,8,11,5,7,4,2,3,1/E:(1,2)(3,4)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s9;s10;s4s14s15;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30325.inp" -scrdir="/scratch/" chk=000063110.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 000063110 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 14 15 15 7 8 11 16 6 7 8 9 10 11 12 14 17 15 18 13 13 19 20 16 21 16 22 1.7409 1.7312 1.7305 1.721 1.4468 1.3996 1.3995 1.3948 1.3949 1.3948 1.3949 1.3949 1.0874 1.3949 1.0875 1.395 1.3947 1.0872 1.0871 1.3948 1.0869 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 1 1 5 2 2 5 6 6 14 6 6 15 3 3 7 8 8 13 11 11 12 9 9 16 10 10 16 4 4 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 5 11 11 5 12 12 14 17 17 15 18 18 7 13 13 13 19 19 12 20 20 16 21 21 16 22 22 14 15 15 120.7087 119.9522 119.3391 119.9917 120.0078 120.0005 119.7547 119.9218 120.3235 122.0314 117.6399 120.3287 119.9998 120.9391 119.0611 119.9957 120.9412 119.0632 122.6504 117.3384 120.0113 120.01 120.9801 119.0098 119.9873 121.0196 118.9931 119.9983 119.193 120.8087 120.0034 119.1889 120.8076 120.0057 119.9919 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 3 3 7 7 8 8 19 19 9 9 21 21 10 10 22 22 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 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 3 13 3 13 13 19 13 19 16 21 16 21 16 22 16 22 12 20 12 20 11 20 11 20 4 15 4 15 4 14 4 14 -89.9969 90.0413 90.0078 -89.9539 0.0141 -179.9953 -179.9905 0.0 -0.0064 179.9954 179.9982 0.0 -179.9518 0.0294 0.01 179.9912 179.957 -0.0296 -0.0047 -179.9914 0.0039 179.9905 -179.9866 0.0 -179.9983 -0.0011 0.0 179.9972 -0.0105 179.9821 -179.9921 0.0005 0.0 -179.9882 179.9869 -0.0013 179.9873 -0.0129 0.0 179.9998 0.0 -179.9998 -179.9972 0.0029 179.955 0.0058 -0.0374 -179.9866 -179.9498 -0.0006 0.0383 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7750 NPrTT= 37478 LenC2= 6594 LenP2D= 20910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.35D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01469 0.01894 0.01942 0.02103 0.02123 0.02128 0.02144 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.14406 0.16000 0.16000 0.16000 0.16003 0.16029 0.16503 0.22000 0.22495 0.23116 0.24286 0.24925 0.25000 0.25000 0.25000 0.25000 0.25035 0.25140 0.27954 0.31685 0.32529 0.33019 0.35109 0.35118 0.35143 0.35150 0.35166 0.35229 0.38982 0.42259 0.42351 0.42392 0.42503 0.45816 0.46207 0.46403 0.46479 0.46489 0.46491 0.46565 0.49775 RFO step: Lambda=-5.39750823D-06. 1 2 0.00087576 0.00000039 0.00000035 0.00000023 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 3.42128 3.43568 3.42092 3.44339 2.83603 2.68872 2.68097 2.67755 2.67754 2.67070 2.66159 2.66846 2.06946 2.66846 2.06946 2.66254 2.66252 2.06533 2.06641 2.66135 2.06697 2.66135 2.06697 2.11971 2.12844 2.03504 2.10089 2.10087 2.08142 2.07297 2.09203 2.11819 2.08355 2.05621 2.14343 2.10661 2.09334 2.08323 2.10661 2.09334 2.08323 2.11629 2.06686 2.10003 2.08072 2.09966 2.10281 2.08896 2.08983 2.10440 2.07299 2.10771 2.10248 2.07299 2.10772 2.10248 2.07872 2.07872 2.12574 -1.57178 1.57274 1.56979 -1.56888 -0.00005 3.14156 3.14157 -0.00002 0.00000 -3.14156 3.14157 0.00001 -3.13974 0.00356 -0.00104 -3.14092 3.13974 -0.00357 0.00104 3.14092 0.00001 -3.14158 -3.14159 0.00001 -3.14156 0.00002 0.00000 3.14158 0.00029 -3.14096 3.14019 -0.00107 -0.00030 3.14096 -3.14019 0.00107 -3.14158 0.00002 0.00001 -3.14157 -0.00002 3.14157 -3.14159 -0.00001 -3.14070 0.00047 0.00055 -3.14146 3.14071 -0.00047 -0.00055 3.14146 -0.00067 0.00015 -0.00048 0.00034 -0.00092 0.00005 -0.00028 -0.00021 -0.00021 -0.00042 -0.00022 0.00003 -0.00009 0.00003 -0.00009 -0.00002 0.00007 -0.00008 -0.00010 -0.00031 -0.00011 -0.00031 -0.00011 0.00005 0.00005 -0.00010 -0.00010 -0.00010 0.00020 -0.00002 0.00004 -0.00002 0.00010 -0.00030 0.00020 -0.00011 0.00006 0.00005 -0.00011 0.00006 0.00005 0.00017 -0.00032 0.00015 -0.00010 0.00011 -0.00001 -0.00013 0.00017 -0.00005 -0.00015 0.00003 0.00012 -0.00015 0.00003 0.00012 -0.00016 -0.00016 0.00032 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00162 0.00098 0.00199 -0.00038 -0.00006 -0.00030 -0.00021 -0.00021 -0.00042 -0.00038 0.00008 -0.00008 0.00008 -0.00008 -0.00023 0.00014 -0.00015 -0.00010 -0.00038 -0.00021 -0.00039 -0.00021 0.00032 0.00047 -0.00079 -0.00023 -0.00023 0.00046 -0.00018 0.00004 0.00014 -0.00052 -0.00045 0.00096 -0.00015 -0.00011 0.00026 -0.00015 -0.00011 0.00026 -0.00013 -0.00034 0.00047 -0.00039 -0.00005 0.00043 -0.00039 -0.00002 0.00041 -0.00059 0.00048 0.00012 -0.00060 0.00048 0.00012 -0.00052 -0.00052 0.00104 0.00006 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00013 -0.00008 -0.00003 0.00018 0.00012 0.00008 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00001 -0.00006 -0.00006 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00004 -0.00001 0.00003 0.00008 0.00004 0.00001 -0.00003 -0.00260 -0.00030 -0.00193 0.00005 -0.00204 0.00023 -0.00036 -0.00023 -0.00022 -0.00059 -0.00016 0.00008 -0.00019 0.00008 -0.00019 0.00020 0.00015 -0.00012 -0.00022 -0.00038 -0.00016 -0.00038 -0.00015 0.00005 -0.00002 -0.00003 -0.00029 -0.00027 0.00056 0.00001 0.00017 -0.00018 0.00069 -0.00095 0.00026 -0.00031 0.00030 0.00001 -0.00031 0.00030 0.00001 0.00073 -0.00106 0.00033 -0.00015 0.00059 -0.00044 -0.00023 0.00093 -0.00070 -0.00031 -0.00022 0.00053 -0.00030 -0.00023 0.00053 -0.00034 -0.00034 0.00067 0.00041 -0.00037 0.00043 -0.00035 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00016 -0.00084 0.00061 -0.00007 0.00016 0.00085 -0.00062 0.00008 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00036 -0.00024 0.00032 0.00044 0.00036 0.00023 -0.00033 -0.00046 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00025 0.00010 0.00013 -0.00002 -0.00026 -0.00010 -0.00013 0.00003 -0.00176 0.00132 -0.00096 0.00204 -0.00243 0.00017 -0.00066 -0.00043 -0.00043 -0.00101 -0.00054 0.00016 -0.00027 0.00016 -0.00027 -0.00003 0.00029 -0.00026 -0.00031 -0.00076 -0.00036 -0.00077 -0.00036 0.00037 0.00045 -0.00082 -0.00051 -0.00050 0.00102 -0.00017 0.00021 -0.00004 0.00018 -0.00140 0.00122 -0.00046 0.00019 0.00027 -0.00047 0.00019 0.00027 0.00060 -0.00140 0.00080 -0.00054 0.00055 -0.00001 -0.00062 0.00091 -0.00028 -0.00090 0.00025 0.00065 -0.00090 0.00024 0.00066 -0.00086 -0.00086 0.00171 0.00047 -0.00042 0.00048 -0.00040 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00033 -0.00097 0.00054 -0.00010 0.00033 0.00097 -0.00054 0.00010 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00030 -0.00025 0.00033 0.00038 0.00030 0.00025 -0.00034 -0.00039 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00017 0.00006 0.00013 0.00001 -0.00017 -0.00006 -0.00012 -0.00001 3.41952 3.43701 3.41996 3.44543 2.83361 2.68889 2.68031 2.67711 2.67711 2.66970 2.66105 2.66862 2.06918 2.66862 2.06918 2.66251 2.66281 2.06506 2.06610 2.66059 2.06661 2.66059 2.06661 2.12008 2.12889 2.03422 2.10037 2.10037 2.08244 2.07280 2.09224 2.11815 2.08372 2.05481 2.14466 2.10614 2.09353 2.08351 2.10615 2.09354 2.08350 2.11689 2.06546 2.10083 2.08018 2.10020 2.10280 2.08833 2.09073 2.10412 2.07209 2.10796 2.10313 2.07209 2.10796 2.10313 2.07786 2.07787 2.12746 -1.57131 1.57232 1.57028 -1.56928 -0.00005 3.14159 3.14155 0.00000 -0.00001 -3.14159 3.14158 0.00000 -3.14007 0.00259 -0.00050 -3.14102 3.14008 -0.00259 0.00051 3.14102 0.00003 -3.14155 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 -0.00001 -3.14121 3.14052 -0.00069 0.00000 3.14121 -3.14052 0.00068 -3.14158 0.00002 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14053 0.00053 0.00067 -3.14145 3.14054 -0.00053 -0.00067 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000925 0.000165 0.003679 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.015174e-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 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 14 15 15 7 8 11 16 6 7 8 9 10 11 12 14 17 15 18 13 13 19 20 16 21 16 22 1.8105 1.8181 1.8103 1.8222 1.5008 1.4228 1.4187 1.4169 1.4169 1.4133 1.4085 1.4121 1.0951 1.4121 1.0951 1.409 1.4089 1.0929 1.0935 1.4083 1.0938 1.4083 1.0938 -DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-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|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 6 6 7 5 5 9 1 1 5 2 2 5 6 6 14 6 6 15 3 3 7 8 8 13 11 11 12 9 9 16 10 10 16 4 4 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 5 11 11 5 12 12 14 17 17 15 18 18 7 13 13 13 19 19 12 20 20 16 21 21 16 22 22 14 15 15 121.4502 121.9508 116.599 120.372 120.3711 119.2566 118.7722 119.8644 121.3634 119.3785 117.812 122.8096 120.6998 119.9397 119.3604 120.7 119.9397 119.3603 121.2544 118.4225 120.3231 119.2165 120.3014 120.4821 119.6885 119.7382 120.5734 118.7738 120.7628 120.4634 118.7736 120.7634 120.463 119.1019 119.102 121.7961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003 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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 3 3 7 7 8 8 19 19 9 9 21 21 10 10 22 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 12 12 12 12 14 14 14 14 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 3 13 3 13 13 19 13 19 16 21 16 21 16 22 16 22 12 20 12 20 11 20 11 20 4 15 4 15 4 14 4 -90.0564 90.1112 89.9426 -89.8899 -0.0026 179.998 179.9984 -0.001 0.0 -179.9983 179.999 0.0007 -179.8938 0.2042 -0.0595 -179.9615 179.8941 -0.2043 0.0598 179.9614 0.0007 -179.9991 180.0001 0.0003 -179.9981 0.001 0.0002 179.9993 0.0168 -179.9637 179.9194 -0.0611 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2.436534 0.000000 4.113473 4.089338 2.773127 9.001475 2.865143 4.365905 2.448092 2.430252 5.227235 5.227253 1.408953 1.408947 0.000000 4.620482 4.651118 7.374516 2.792826 3.832162 2.458563 4.701769 4.705231 1.412086 2.830375 6.037811 6.042365 6.609896 0.000000 4.621145 4.650436 7.374957 2.792828 3.832155 2.458565 4.702063 4.704935 2.830379 1.412086 6.038052 6.042141 6.609912 2.461069 0.000000 5.006833 5.038394 7.909543 1.822162 4.314179 2.813416 5.201314 5.204905 2.427321 2.427319 6.583186 6.587205 7.179313 1.408327 1.408328 0.000000 3.844535 3.870262 5.924158 4.962970 2.744141 2.180755 3.469619 3.472848 1.095110 3.439285 4.567538 4.574594 5.033487 2.170172 3.925482 3.419346 0.000000 3.845945 3.868805 5.925128 4.962972 2.744120 2.180753 3.470321 3.472132 3.439285 1.095110 4.568099 4.574065 5.033521 3.925478 2.170171 3.419345 4.347602 0.000000 5.723632 2.885693 4.950688 9.095356 3.465229 4.727906 3.913176 2.175215 5.510789 5.510350 3.431166 1.092924 2.177584 6.800654 6.800299 7.339165 5.345518 5.344714 0.000000 4.967091 4.950056 2.885462 10.094936 3.958595 5.459359 3.436282 3.427621 6.295559 6.295592 2.170107 2.179031 1.093498 7.686931 7.686959 8.272774 6.038195 6.038255 2.519552 0.000000 5.358747 5.388445 8.084336 2.922157 4.714289 3.452610 5.519886 5.523529 2.184121 3.924139 6.810559 6.814754 7.375950 1.093795 3.448943 2.177549 2.508522 5.019230 7.534867 8.427007 0.000000 5.359761 5.387405 8.085051 2.922154 4.714282 3.452613 5.520332 5.523086 3.924141 2.184126 6.810941 6.814405 7.375979 3.448939 1.093793 2.177545 5.019232 2.508529 7.534304 8.427056 4.347219 0.000000 0.5818219 0.1930200 0.1529422 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= 193 193 193 193 193 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= 7750 NPrTT= 37478 LenC2= 6539 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.85210831215 -2299.89378124727 -0.041672935122 -2300.07670347006 -0.182922222785 -2300.06921676228 0.007486707774 -2300.11453015654 -0.045313394254 -2300.12629853303 -0.011768376489 -2300.12659383583 -0.000295302804 -2300.12663491388 -0.000041078054 -2300.12663699876 -0.000002084871 -2300.12692889091 -0.000291892158 -2300.12692906319 -0.000000172276 -2300.12692900606 0.000000057134 -2300.12692962865 -0.000000622593 -2300.12692966095 -0.000000032304 -2300.12692966288 -0.000000001930 -2300.12692966303 -0.000000000148 -2300.12692966304 -0.000000000010 -2300.12692966306 -0.000000000025 -2300.12692966 18 2.293798071546e+03 -8.357648550867e+03 2.305670293703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39675409e-01 -5.35495629e-01 -6.17268099e-05 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.012575740 0.028565150 0.000007023 0.024384041 -0.029508874 -0.000005929 -0.022212602 0.031079700 0.000005352 0.045293986 0.005427823 -0.000011612 -0.005934130 -0.005695736 0.000031328 0.008826767 0.002528263 0.000050406 -0.010010573 -0.012241215 -0.000010092 -0.023889588 0.016755949 0.000005688 0.002714812 0.000190637 -0.008281369 0.002596440 0.000176041 0.008208503 0.003017567 -0.016837667 -0.000010715 -0.009284128 -0.007439465 -0.000002133 -0.004300038 -0.007996806 0.000005500 0.004276502 0.000432220 -0.012752691 0.004343687 0.000418262 0.012816122 -0.029421383 -0.003506186 0.000007477 -0.003618003 -0.000357346 -0.003595030 -0.003619086 -0.000361465 0.003588648 -0.000146384 -0.004781068 0.000000524 -0.004603140 0.002088504 -0.000001580 0.004516030 0.000535222 -0.003670097 0.004493482 0.000528058 0.003614675 0.045293986 0.011877362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2300.14502867399 -2300.14511583460 -0.000087160617 -2300.14509522139 0.000020613218 -2300.14512667135 -0.000031449960 -2300.14512760422 -0.000000932872 -2300.14512777609 -0.000000171874 -2300.14512778568 -0.000000009582 -2300.14512778707 -0.000000001392 -2300.14512778714 -0.000000000077 -2300.14512778716 -0.000000000011 -2300.14512779 10 2.292597269425e+03 -8.287854459489e+03 2.271477802903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077855. IVT= 145890 IEndB= 145890 NGot= 939524096 MDV= 720753702 LenX= 720753702 LenY= 720711645 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724991 -100.724805 -100.721987 -100.708536 -10.000929 -9.997011 -9.994715 -9.977408 -9.965934 -9.950964 -9.947980 -9.943571 -9.930994 -9.930961 -9.930666 -9.930665 -9.203831 -9.203685 -9.200916 -9.187570 -7.030059 -7.029899 -7.026875 -7.015945 -7.015623 -7.014976 -7.014917 -7.013330 -7.013028 -7.012307 -6.999630 -6.999225 -0.859150 -0.821843 -0.815954 -0.797497 -0.773078 -0.765302 -0.722157 -0.701039 -0.680434 -0.669074 -0.595115 -0.575101 -0.564942 -0.544815 -0.494844 -0.472991 -0.468485 -0.439644 -0.434112 -0.424712 -0.412606 -0.404248 -0.399731 -0.389988 -0.372156 -0.368252 -0.355913 -0.340935 -0.335897 -0.332811 -0.314316 -0.300744 -0.297424 -0.287314 -0.283850 -0.275312 -0.274208 -0.251710 -0.248540 -0.234205 -0.228927 -0.078453 -0.074437 -0.065715 -0.059071 -0.058119 -0.029899 -0.019859 0.007553 0.057999 0.073450 0.089680 0.108348 0.119429 0.130615 0.135623 0.150613 0.151563 0.171512 0.183106 0.190490 0.194399 0.210561 0.226993 0.245127 0.258568 0.267407 0.286559 0.289005 0.296369 0.300964 0.307388 0.324408 0.332400 0.339420 0.340759 0.344671 0.354258 0.355854 0.358406 0.360080 0.379310 0.381123 0.383526 0.393938 0.397000 0.401641 0.409080 0.428874 0.429367 0.446550 0.447545 0.481334 0.487846 0.491732 0.507728 0.521868 0.530883 0.554303 0.571280 0.583999 0.602428 0.618346 0.621725 0.628572 0.647765 0.670824 0.682128 0.688059 0.693799 0.705698 0.717234 0.728499 0.741850 0.754901 0.772792 0.784058 0.801751 0.844951 0.865005 0.875526 0.893756 0.918324 0.938759 0.947485 0.967517 1.001781 1.025217 1.027962 1.051567 1.126720 1.140009 1.151658 1.165391 1.191172 1.207004 1.225508 1.319791 1.381778 1.458083 5.848115 5.848693 5.869889 5.871365 5.877123 5.886769 5.895703 5.900931 5.904000 5.904800 5.916767 5.957772 8.721995 8.798797 8.835731 8.910313 22.207028 22.385794 22.509506 22.521906 22.550678 22.564907 22.615652 22.632186 22.656592 22.667280 22.752869 22.762560 217.618734 217.700501 217.743371 217.826178 137.016829 137.016863 137.016849 137.016888 15.955227 15.955633 15.955426 15.956693 15.953707 15.954667 15.954556 15.954528 15.952887 15.956275 15.955140 15.954941 21.398416 21.398292 21.398263 21.398057 20.478754 20.478709 20.478979 20.497666 20.497864 20.498218 20.498540 20.479030 20.497518 20.498025 20.497487 20.497596 1.824312 2.034521 2.243710 2.630989 2.406155 2.509769 2.099548 1.618008 2.251957 2.130691 1.708563 1.460844 1.865270 1.653007 1.402225 1.394717 1.519705 1.328674 1.837093 1.705051 2.027402 1.561034 1.174309 1.178727 1.719284 1.762092 1.377512 1.616387 1.816644 1.414149 1.966469 1.914197 2.176763 2.108896 2.399489 2.514708 2.379792 1.633649 1.196197 1.958711 1.758891 1.556314 1.681109 2.502794 1.795679 1.439210 2.864926 2.657261 2.865058 1.916198 1.742027 1.273282 1.268505 1.084546 1.369697 1.290332 1.397193 1.584285 1.244024 1.095226 1.273520 0.861838 1.222444 1.965437 1.295301 1.580995 1.426404 1.275542 1.562957 1.451285 1.456385 1.766157 1.384415 1.988189 1.867561 1.820280 1.967848 1.517869 2.230915 1.748833 1.442191 2.190235 1.718970 1.759860 2.192554 1.828057 1.799400 2.220696 2.164185 2.301873 1.737081 1.532307 2.376437 1.804448 2.717655 2.631075 2.396175 2.235520 2.014825 2.890591 2.682088 3.466279 2.054811 2.774183 3.194717 3.172140 2.979061 3.212132 2.800740 2.766973 3.114778 2.798269 2.725747 2.908502 2.753304 2.978619 2.932900 2.574394 2.872220 3.197199 2.760493 2.911150 3.034367 3.023838 3.130689 3.122050 3.072821 3.060062 3.097448 3.372181 3.096850 3.356228 2.501243 3.230428 3.131276 3.218364 3.901366 2.698628 3.229455 3.018134 16.517740 16.523309 16.519141 16.515335 16.574706 16.513397 16.577730 16.514911 16.577851 16.579799 16.514399 16.510191 34.835054 34.859320 34.884272 34.921736 57.408280 57.403578 57.407983 57.407089 57.408022 57.404794 57.398261 57.399890 57.391110 57.395453 57.380322 57.388292 561.844557 561.917077 561.978884 562.071798 2.292597269425D+03 PT742S Fri Jun 2 19:50:13 2017 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 C C C C C C C C C C C C H H H H H H 0.052323 0.027248 0.033156 0.000476 0.577437 0.282753 -0.317008 -0.399113 -0.335462 -0.335555 -0.156860 -0.209054 -0.215458 -0.188877 -0.188733 -0.176187 0.253055 0.253051 0.264682 0.266007 0.256077 0.256041 0.00000 -9.99701 -9.99471 -9.97741 -9.96593 -9.95096 -9.94798 -9.94357 -9.93099 -9.93096 -9.93067 -9.93067 -9.20383 -9.20368 -9.20092 -9.18757 -7.03006 -7.02990 -7.02688 -7.01594 -7.01562 -7.01498 -7.01492 -7.01333 -7.01303 -7.01231 -6.99963 -6.99922 -0.85915 -0.82184 -0.81595 -0.79750 -0.77308 -0.76530 -0.72216 -0.70104 -0.68043 -0.66907 -0.59511 -0.57510 -0.56494 -0.54482 -0.49484 -0.47299 -0.46848 -0.43964 -0.43411 -0.42471 -0.41261 -0.40425 -0.39973 -0.38999 -0.37216 -0.36825 -0.35591 -0.34093 -0.33590 -0.33281 -0.31432 -0.30074 -0.29742 -0.28731 -0.28385 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97506 1.00947 1.09567 0.92325 1.80064 1.78425 1.80221 0.22713 0.22866 0.22750 0.90067 0.68911 0.91455 0.87594 0.60079 0.95558 0.74384 1.22400 0.97487 1.00983 1.09188 0.92889 1.79647 1.78854 1.80229 0.22757 0.22834 0.22762 0.84573 0.74351 0.91425 0.82290 0.68124 0.96479 0.74384 1.22400 0.97487 1.00988 1.09357 0.92237 1.79449 1.79024 1.80251 0.22784 0.22810 0.22770 0.82000 0.76624 0.91624 0.78065 0.70768 0.96884 0.74383 1.22402 0.97459 1.01039 1.08834 0.92805 1.78203 1.80211 1.80339 0.22889 0.22789 0.22721 0.65996 0.90942 0.93202 0.56604 0.97365 0.96931 1.17434 0.81381 0.75121 0.39781 0.91628 0.88637 0.79851 -0.12343 -0.33610 0.22448 1.17434 0.81392 0.74851 0.44434 0.87879 0.80144 0.92297 -0.14457 0.23105 -0.16191 1.17445 0.81380 0.73578 0.74713 0.90494 0.79421 0.84351 -0.03429 0.02808 0.25554 1.17448 0.81381 0.74183 0.73480 0.88625 0.81703 0.83185 0.07140 -0.00453 0.26010 1.17441 0.81400 0.75519 0.54685 0.91245 0.75899 0.93385 0.04813 0.22798 0.15415 1.17441 0.81400 0.75519 0.54685 0.91244 0.75899 0.93385 0.04812 0.22800 0.15415 1.17444 0.81393 0.74104 0.65734 0.86378 0.84165 0.84470 -0.07743 0.00042 0.24623 1.17437 0.81408 0.75418 0.51050 0.89631 0.94908 0.77390 -0.02606 0.14487 0.22694 1.17438 0.81408 0.75429 0.53830 0.95449 0.89063 0.77004 0.15873 -0.06013 0.22327 1.17438 0.81410 0.75431 0.51838 0.91601 0.77252 0.92785 0.02291 0.22548 0.07292 1.17438 0.81410 0.75431 0.51838 0.91602 0.77251 0.92785 0.02296 0.22544 0.07292 1.17452 0.81399 0.75186 0.64962 0.75170 0.82050 0.95659 -0.04363 0.24546 -0.01277 0.51360 0.23772 0.51360 0.23772 0.50952 0.22328 0.50926 0.22365 0.51098 0.23116 0.51098 0.23115 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 C C C C C C C C C C C C H H H H H H 0.021673 -0.016555 0.000936 -0.051143 0.496724 0.291132 -0.263155 -0.327035 -0.326013 -0.326013 -0.106095 -0.218178 -0.218084 -0.198873 -0.198876 -0.107817 0.248678 0.248678 0.267202 0.267090 0.257861 0.257862 0.00000 -8.27479895e-01 -5.97456769e-01 -7.29700452e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1032 -1.5186 -0.0002 2.5942 -120.8506 -124.1480 -112.8445 7.1722 0.0018 -0.0063 -1.5696 -4.8670 6.4366 7.1722 0.0018 -0.0063 -84.7150 -43.0208 -0.0076 -9.9213 -45.9835 -0.0015 23.1052 -10.7650 -0.0044 -0.0145 -6150.5104 -1857.3821 -341.2420 224.7166 0.0942 154.9016 -0.0134 0.0648 -0.0726 -1312.9741 -1042.6835 -394.5183 -0.0462 0.0170 45.8345 0 -2300.1451278 8.768E-9 3.007E-4 -1.1669693,-3.6184674,4.7854367,5.3323902,0.0013587,-0.0046522 C01 [X(C12H6Cl4)] -0.8274799 -0.5974568 -0.000073 @ -0.000237196 -0.000623886 0.000000232 -0.000009133 -0.000193340 0.000000035 0.000188236 -0.000453660 -0.000000148 0.000334961 0.000036596 0.000000161 0.000959655 -0.000147465 -0.000001600 -0.000394748 -0.000136665 0.000000635 -0.000252474 0.000592959 -0.000001322 -0.000221165 0.000720686 0.000000745 -0.000346704 0.000015002 0.000019576 -0.000345219 0.000014837 -0.000017837 0.000491418 0.000370638 0.000000163 0.000314954 -0.000391579 -0.000000278 -0.000414654 0.000290841 0.000000108 0.000518502 0.000049154 0.000051911 0.000518694 0.000048897 -0.000054523 -0.001118097 -0.000147108 0.000000251 0.000054466 -0.000015754 0.000079438 0.000054658 -0.000015865 -0.000079370 -0.000025143 0.000104173 -0.000000094 0.000115095 -0.000085763 0.000000593 -0.000092981 -0.000016573 0.000075308 -0.000093125 -0.000016124 -0.000073984 285.94039999999984 AuxInfo=1/0/N:9,10,14,15,12,13,6,16,8,11,5,7,4,2,3,1/E:(1,2)(3,4)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s9;s10;s4s14s15;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000063110 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 285.94039999999984 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,6,16,8,11,5,7,4,2,3,1/E:(1,2)(3,4)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s9;s10;s4s14s15;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19343.inp" -scrdir="/scratch/" chk=000063110-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 000063110 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001094 0.000288 0.023919 0.005639 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.338291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1423.6342192167 204 456 204 73 73 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 0 285.94039999999984 AuxInfo=1/0/N:9,10,14,15,12,13,6,16,8,11,5,7,4,2,3,1/E:(1,2)(3,4)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s9;s10;s4s14s15;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584256 0.000000 3.254109 6.421629 0.000000 6.599087 6.631496 9.638411 0.000000 2.789604 2.801586 4.147054 6.136341 0.000000 3.092509 3.120332 5.361597 4.635578 1.500764 0.000000 1.810462 4.104671 2.815889 6.986077 1.422807 2.550468 0.000000 4.090907 1.818087 4.604311 6.990423 1.418706 2.553129 2.417577 0.000000 3.674745 3.703162 6.111370 4.105410 2.531834 1.416897 3.424815 3.427697 0.000000 3.675575 3.702304 6.111899 4.105410 2.531821 1.416895 3.425216 3.427289 2.444892 0.000000 2.797017 4.611968 1.810270 8.380952 2.472822 3.851926 1.413275 2.794265 4.699642 4.699950 0.000000 4.630751 2.771041 4.091660 8.384418 2.482316 3.859362 2.820313 1.408454 4.705633 4.705343 2.436534 0.000000 4.113472 4.089338 2.773127 9.001475 2.865142 4.365904 2.448091 2.430251 5.227234 5.227253 1.408953 1.408947 0.000000 4.620482 4.651118 7.374516 2.792826 3.832162 2.458564 4.701770 4.705232 1.412086 2.830376 6.037811 6.042366 6.609896 0.000000 4.621144 4.650436 7.374957 2.792828 3.832155 2.458565 4.702063 4.704936 2.830379 1.412086 6.038052 6.042141 6.609912 2.461069 0.000000 5.006833 5.038394 7.909543 1.822163 4.314179 2.813416 5.201314 5.204906 2.427321 2.427319 6.583186 6.587205 7.179313 1.408327 1.408328 0.000000 3.844535 3.870263 5.924157 4.962971 2.744141 2.180755 3.469619 3.472848 1.095110 3.439285 4.567537 4.574594 5.033486 2.170172 3.925482 3.419346 0.000000 3.845945 3.868805 5.925129 4.962971 2.744119 2.180752 3.470322 3.472132 3.439285 1.095110 4.568100 4.574065 5.033521 3.925478 2.170171 3.419345 4.347602 0.000000 5.723632 2.885694 4.950688 9.095356 3.465230 4.727906 3.913176 2.175215 5.510789 5.510350 3.431166 1.092924 2.177584 6.800654 6.800299 7.339165 5.345518 5.344715 0.000000 4.967091 4.950056 2.885463 10.094936 3.958595 5.459358 3.436281 3.427620 6.295559 6.295592 2.170107 2.179030 1.093498 7.686931 7.686959 8.272774 6.038194 6.038255 2.519551 0.000000 5.358747 5.388445 8.084336 2.922157 4.714289 3.452611 5.519887 5.523530 2.184121 3.924139 6.810559 6.814754 7.375950 1.093794 3.448943 2.177549 2.508523 5.019230 7.534867 8.427006 0.000000 5.359760 5.387405 8.085051 2.922154 4.714281 3.452613 5.520332 5.523086 3.924142 2.184126 6.810941 6.814405 7.375978 3.448939 1.093793 2.177546 5.019232 2.508529 7.534304 8.427056 4.347220 0.000000 C12H6Cl4 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 0 285.94039999999984 AuxInfo=1/0/N:9,10,14,15,12,13,6,16,8,11,5,7,4,2,3,1/E:(1,2)(3,4)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s9;s10;s4s14s15;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5818218 0.1930200 0.1529422 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= 7750 NPrTT= 37478 LenC2= 6539 LenP2D= 20649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.91293234100 -2299.93916962581 -0.026237284814 -2300.09584014650 -0.156670520686 -2300.08646732423 0.009372822273 -2300.13140530955 -0.044937985325 -2300.14456282100 -0.013157511446 -2300.14488586765 -0.000323046647 -2300.14493973956 -0.000053871916 -2300.14494358565 -0.000003846084 -2300.14494442337 -0.000000837729 -2300.14509069383 -0.000146270456 -2300.14509107057 -0.000000376745 -2300.14509102297 0.000000047601 -2300.14509109074 -0.000000067763 -2300.14509109750 -0.000000006765 -2300.14509109802 -0.000000000517 -2300.14509109798 0.000000000041 -2300.14509109797 0.000000000006 -2300.14509110 18 2.292597105560e+03 -8.287853686002e+03 2.271477270128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938875. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 4.33D+02 8.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 6.03D+01 1.26D+00. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 5.91D-01 1.22D-01. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.65D-03 4.88D-03. 63 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 5.72D-07 9.41D-05. 19 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 9.96D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 2.44D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.001 -1.545 154.739 0.000 -0.010 101.090 410.268 -0.878 299.640 -0.006 -0.037 196.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.600S Fri Jun 2 19:55:40 2017 -100.72498 -100.72482 -100.72200 -100.70854 -10.00094 -9.99702 -9.99472 -9.97741 -9.96594 -9.95097 -9.94799 -9.94358 -9.93100 -9.93096 -9.93067 -9.93067 -9.20382 -9.20370 -9.20093 -9.18757 -7.03005 -7.02991 -7.02688 -7.01594 -7.01564 -7.01499 -7.01491 -7.01334 -7.01304 -7.01232 -6.99964 -6.99923 -0.85915 -0.82185 -0.81596 -0.79750 -0.77308 -0.76531 -0.72216 -0.70104 -0.68044 -0.66908 -0.59512 -0.57510 -0.56494 -0.54482 -0.49485 -0.47299 -0.46849 -0.43965 -0.43411 -0.42471 -0.41261 -0.40425 -0.39973 -0.39000 -0.37216 -0.36826 -0.35591 -0.34094 -0.33590 -0.33281 -0.31432 -0.30074 -0.29742 -0.28732 -0.28385 -0.27531 -0.27421 -0.25171 -0.24854 -0.23421 -0.22893 -0.07846 -0.07444 -0.06572 -0.05908 -0.05812 -0.02990 -0.01986 0.00755 0.05800 0.07345 0.08968 0.10835 0.11942 0.13061 0.13562 0.15061 0.15157 0.17151 0.18311 0.19048 0.19439 0.21054 0.22699 0.24504 0.25855 0.26741 0.28655 0.28899 0.29638 0.30096 0.30737 0.32441 0.33241 0.33941 0.34074 0.34468 0.35425 0.35584 0.35840 0.36007 0.37935 0.38106 0.38352 0.39394 0.39701 0.40165 0.40908 0.42887 0.42935 0.44656 0.44754 0.48134 0.48786 0.49174 0.50772 0.52187 0.53087 0.55431 0.57130 0.58401 0.60243 0.61835 0.62172 0.62856 0.64775 0.67081 0.68212 0.68806 0.69381 0.70569 0.71723 0.72851 0.74184 0.75489 0.77282 0.78404 0.80175 0.84494 0.86498 0.87551 0.89378 0.91831 0.93875 0.94749 0.96750 1.00172 1.02523 1.02797 1.05159 1.12672 1.14000 1.15166 1.16535 1.19115 1.20699 1.22553 1.31978 1.38177 1.45808 5.84815 5.84871 5.86988 5.87141 5.87713 5.88678 5.89572 5.90093 5.90400 5.90479 5.91683 5.95776 8.72199 8.79879 8.83574 8.91030 22.20702 22.38579 22.50950 22.52190 22.55068 22.56490 22.61565 22.63218 22.65659 22.66728 22.75286 22.76256 217.61873 217.70049 217.74336 217.82618 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 C C C C C C C C C C C C H H H H H H 0.021690 -0.016613 0.000922 -0.051155 0.496496 0.291133 -0.263013 -0.326808 -0.326025 -0.326025 -0.106205 -0.218231 -0.218018 -0.198870 -0.198873 -0.107817 0.248684 0.248683 0.267222 0.267090 0.257865 0.257866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl C C C C C C C C C C C C 0.021690 -0.016613 0.000922 -0.051155 0.496496 0.291133 -0.263013 -0.326808 -0.077341 -0.077341 -0.106205 0.048991 0.049073 0.058995 0.058993 -0.107817 0.00000 -7.78207110e-01 6.60193855e-01 7.35630866e-05 2.38001255e+02 -1.54477111e+00 1.54738538e+02 -4.50425188e-04 -1.02803236e-02 1.01089862e+02 -13.2618 -4.3978 -2.5480 -0.0028 -0.0017 -0.0015 9.3923 36.7111 45.2372 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 -12.7016 36.7020 45.2154 91.1965 121.9165 136.8858 157.2439 194.3360 249.5433 255.6936 287.3508 307.1668 318.0429 352.1633 392.8658 404.4444 442.4354 475.6477 509.2944 529.1247 575.5074 587.8107 625.1070 673.6669 719.6502 745.7672 751.8572 790.9125 807.6775 828.2112 828.8175 942.9461 951.2059 966.0603 990.5025 1010.3884 1071.3184 1092.2855 1106.4130 1131.7655 1161.8155 1184.9114 1251.0276 1291.1212 1338.6770 1353.2760 1371.2172 1387.7101 1417.2882 1480.8368 1547.9957 1576.7083 1577.8124 1601.1883 3146.3122 3147.3646 3165.6855 3171.8291 3175.2795 3184.5701 3.9994 21.5815 15.1421 10.7552 8.2757 9.4708 19.2687 31.1349 17.8735 7.2199 7.2442 10.8391 12.0533 4.7724 12.4477 2.8884 5.1048 8.6306 4.7641 4.5755 5.6312 5.3656 6.8851 7.9006 3.9201 8.6968 7.5914 7.0304 1.3409 1.5800 1.2454 1.3393 1.3330 1.3712 7.1282 4.6624 3.0201 5.0864 1.3631 1.5129 1.9253 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