Gaussian 09 GINC-KIMIK2019 CBGUSER 000042026 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.0010999999999 0 1 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17043.inp" -scrdir="/scratch/" chk=000042026.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 000042026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 6 7 7 8 8 8 10 10 11 11 13 13 13 6 12 8 9 9 6 7 9 10 11 14 13 15 16 12 17 12 18 19 20 21 1.7272 1.7208 1.4316 1.367 1.2361 1.3948 1.3949 1.4579 1.3948 1.3948 1.0872 1.5138 1.0956 1.0955 1.3949 1.088 1.3949 1.0871 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 1 1 5 5 5 11 3 3 3 13 13 15 3 3 4 6 6 12 7 7 12 2 2 10 8 8 8 19 19 20 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 7 9 9 5 10 10 11 14 14 13 15 16 15 16 16 4 5 5 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 116.7268 120.0046 121.9522 118.0433 121.4316 118.5666 120.0018 119.9922 120.9348 119.0725 109.0109 109.3832 109.3816 109.8248 109.8353 109.3897 124.2616 111.4337 124.3048 119.9998 120.117 119.8832 120.0061 119.1956 120.7983 120.0292 119.9753 119.9955 110.9597 110.5989 110.6012 108.8478 108.8528 106.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 14 14 3 3 3 15 15 15 16 16 16 6 6 17 17 7 7 18 18 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 13 15 16 4 5 1 10 1 10 11 14 11 14 3 4 3 4 12 17 12 17 12 18 12 18 19 20 21 19 20 21 19 20 21 2 11 2 11 2 10 2 10 -179.9968 -59.8987 59.8933 -0.0038 -179.9439 179.9936 -0.0039 0.0417 -179.9558 -0.0005 179.7456 179.9533 -0.3006 119.9403 -59.9998 -60.0126 120.0474 -179.9858 0.0196 0.0118 -179.9828 -0.003 179.925 -179.7538 0.1741 179.992 -59.1076 59.0838 60.1667 -178.9329 -60.7415 -60.1784 60.722 178.9134 -179.9226 -0.0152 0.072 179.9794 179.9183 0.0108 -0.0085 -179.916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4671 LenP2D= 15363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.52D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00578 0.01220 0.01683 0.01956 0.02133 0.02156 0.02157 0.02157 0.02161 0.02164 0.02166 0.02497 0.05409 0.05540 0.05658 0.05835 0.07143 0.11100 0.13546 0.15369 0.15865 0.16008 0.16016 0.16058 0.16252 0.17457 0.22059 0.22304 0.23989 0.24615 0.24998 0.25027 0.25181 0.26362 0.28727 0.31359 0.32689 0.33232 0.34212 0.34230 0.34325 0.34453 0.34718 0.35090 0.35178 0.35438 0.37315 0.39474 0.42344 0.43355 0.45984 0.46558 0.48263 0.51135 0.51396 0.90307 RFO step: Lambda=-1.06372086D-07. 1 2 3 0.00161002 0.00000170 0.00000000 0.00000123 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.42610 3.43174 2.82427 2.65311 2.36601 2.68881 2.69351 2.82981 2.66752 2.65656 2.06384 2.88177 2.08822 2.08810 2.65632 2.06451 2.66277 2.06513 2.08859 2.08508 2.08531 2.01419 2.04710 2.15614 2.07991 2.14953 2.01129 2.12231 2.13340 2.05422 2.09556 1.86419 1.88991 1.88879 1.96678 1.96592 1.88549 2.13258 1.93295 2.21763 2.07287 2.09793 2.11239 2.06421 2.11151 2.10747 2.07346 2.08326 2.12646 1.91317 1.93712 1.93855 1.88987 1.88934 1.89448 3.13308 -1.02756 1.01218 -0.00510 3.13158 3.12762 -0.00294 -0.02245 3.13018 0.00532 -3.13686 -3.12818 0.01282 3.02759 -0.11921 -0.12262 3.01376 -3.13306 0.00737 -0.00168 3.13875 -0.00295 3.13883 3.13925 -0.00216 -3.13737 -1.05057 1.05876 1.07263 -3.12375 -1.01442 -1.06606 1.02075 3.13008 -3.13898 0.00425 0.00379 -3.13617 3.14125 -0.00199 -0.00052 3.13942 -0.00003 -0.00001 0.00002 -0.00008 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00010 -0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00014 0.00009 -0.00006 -0.00004 -0.00003 -0.00007 -0.00004 0.00007 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00015 0.00002 -0.00008 0.00006 -0.00015 0.00011 0.00005 -0.00003 0.00008 -0.00006 0.00001 0.00013 -0.00001 -0.00001 -0.00007 -0.00004 0.00006 -0.00001 -0.00005 -0.00006 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00016 0.00022 0.00025 -0.00013 0.00010 0.00057 0.00016 0.00079 0.00038 -0.00019 -0.00018 -0.00040 -0.00039 0.00168 0.00191 0.00190 0.00214 -0.00038 -0.00034 0.00000 0.00004 0.00007 0.00011 0.00005 0.00009 0.00002 0.00003 0.00000 -0.00013 -0.00013 -0.00015 -0.00002 -0.00002 -0.00004 -0.00009 -0.00013 -0.00014 -0.00017 0.00006 0.00010 0.00002 0.00006 -0.00012 -0.00004 -0.00004 -0.00022 -0.00001 -0.00003 0.00007 0.00012 -0.00005 0.00006 -0.00009 -0.00001 -0.00001 -0.00009 0.00003 -0.00003 -0.00010 0.00000 -0.00007 0.00003 0.00000 -0.00006 -0.00006 -0.00008 0.00014 -0.00001 -0.00007 0.00007 -0.00003 0.00009 -0.00006 0.00001 -0.00021 0.00010 -0.00007 0.00001 0.00015 -0.00015 0.00033 -0.00018 -0.00001 0.00008 -0.00007 0.00004 -0.00009 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00009 -0.00135 -0.00154 -0.00142 0.00026 0.00056 -0.00011 0.00038 0.00006 0.00055 -0.00019 -0.00012 -0.00034 -0.00027 0.00115 0.00146 0.00132 0.00163 0.00020 0.00021 -0.00025 -0.00024 -0.00013 -0.00002 -0.00020 -0.00010 -0.00042 -0.00037 -0.00045 -0.00013 -0.00008 -0.00016 -0.00028 -0.00023 -0.00031 0.00005 -0.00009 0.00004 -0.00010 0.00013 0.00027 0.00002 0.00017 0.00001 0.00005 -0.00010 -0.00026 -0.00003 -0.00011 0.00003 0.00018 -0.00006 0.00009 -0.00008 0.00002 -0.00002 -0.00006 0.00004 -0.00003 -0.00010 -0.00001 -0.00006 0.00002 -0.00001 0.00009 -0.00004 -0.00016 0.00019 -0.00016 0.00005 0.00012 -0.00005 0.00017 -0.00012 0.00002 -0.00008 0.00010 -0.00008 -0.00006 0.00011 -0.00008 0.00032 -0.00023 -0.00007 0.00010 -0.00003 0.00003 -0.00007 0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00007 -0.00119 -0.00132 -0.00118 0.00014 0.00065 0.00046 0.00054 0.00085 0.00093 -0.00038 -0.00029 -0.00075 -0.00066 0.00283 0.00337 0.00322 0.00377 -0.00018 -0.00012 -0.00025 -0.00020 -0.00006 0.00009 -0.00015 0.00000 -0.00040 -0.00035 -0.00045 -0.00027 -0.00021 -0.00031 -0.00030 -0.00025 -0.00035 -0.00004 -0.00022 -0.00009 -0.00027 0.00019 0.00037 0.00004 0.00022 3.42611 3.43179 2.82417 2.65286 2.36598 2.68870 2.69354 2.83000 2.66746 2.65665 2.06376 2.88178 2.08820 2.08805 2.65636 2.06449 2.66267 2.06512 2.08854 2.08509 2.08531 2.01428 2.04707 2.15599 2.08010 2.14937 2.01134 2.12243 2.13335 2.05440 2.09544 1.86421 1.88982 1.88889 1.96670 1.96586 1.88560 2.13250 1.93327 2.21740 2.07280 2.09803 2.11235 2.06424 2.11143 2.10751 2.07344 2.08328 2.12647 1.91322 1.93711 1.93854 1.88990 1.88936 1.89441 3.13189 -1.02887 1.01101 -0.00496 3.13223 3.12808 -0.00240 -0.02160 3.13111 0.00494 -3.13716 -3.12893 0.01216 3.03042 -0.11584 -0.11940 3.01753 -3.13324 0.00725 -0.00193 3.13855 -0.00301 3.13891 3.13910 -0.00216 -3.13777 -1.05091 1.05832 1.07236 -3.12396 -1.01473 -1.06636 1.02050 3.12973 -3.13902 0.00403 0.00369 -3.13644 3.14144 -0.00162 -0.00048 3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000025 0.008138 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.631882e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 5 5 5 6 7 7 8 8 8 10 10 11 11 13 13 13 6 12 8 9 9 6 7 9 10 11 14 13 15 16 12 17 12 18 19 20 21 1.813 1.816 1.4945 1.404 1.252 1.4229 1.4253 1.4975 1.4116 1.4058 1.0921 1.525 1.105 1.105 1.4057 1.0925 1.4091 1.0928 1.1052 1.1034 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 6 6 7 1 1 5 5 5 11 3 3 3 13 13 15 3 3 4 6 6 12 7 7 12 2 2 10 8 8 8 19 19 20 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 9 7 9 9 5 10 10 11 14 14 13 15 16 15 16 16 4 5 5 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 115.4044 117.2902 123.538 119.17 123.1592 115.2387 121.5994 122.2351 117.6983 120.0666 106.8103 108.2836 108.2195 112.6884 112.6389 108.0307 122.1881 110.7501 127.0611 118.7667 120.2025 121.0308 118.2705 120.9803 120.7492 118.8005 119.3622 121.8373 109.6168 110.9885 111.0707 108.2814 108.2512 108.5458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 14 14 3 3 3 15 15 15 16 16 16 6 6 17 17 7 7 18 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 13 15 16 4 5 1 10 1 10 11 14 11 14 3 4 3 4 12 17 12 17 12 18 12 18 19 20 21 19 20 21 19 20 21 2 11 2 11 2 10 2 179.5123 -58.8746 57.9939 -0.2922 179.4264 179.1992 -0.1683 -1.2864 179.3462 0.3048 -179.729 -179.2317 0.7345 173.4683 -6.8302 -7.0259 172.6756 -179.511 0.4223 -0.0964 179.8369 -0.1689 179.8417 179.8656 -0.1237 -179.7582 -60.1932 60.6627 61.4571 -178.9778 -58.1219 -61.0806 58.4845 179.3404 -179.8503 0.2436 0.217 -179.689 179.9806 -0.1139 -0.03 -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 0 211.0010999999999 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380589 0.000000 4.027326 6.576054 0.000000 3.191447 6.753865 2.301993 0.000000 2.727883 4.510522 2.334689 2.384281 0.000000 1.727225 4.000137 3.433530 3.098799 1.394788 0.000000 4.018720 3.999702 2.897922 3.422773 1.394906 2.416001 0.000000 4.943484 8.002678 1.431633 2.718925 3.662958 4.691859 4.251387 0.000000 3.076172 5.967794 1.367000 1.236095 1.457918 2.494643 2.446117 2.382975 0.000000 2.689384 2.703618 4.590771 4.421610 2.415878 1.394803 2.789776 5.938650 3.765493 0.000000 4.516533 2.702888 4.205182 4.654387 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8.249118 7.220013 8.278688 1.105235 5.090127 2.549876 2.546712 9.232419 7.559990 0.000000 7.156357 8.724991 2.678925 4.643832 4.896678 6.255472 4.752381 2.179062 4.005614 7.248159 5.982168 7.110459 1.103374 3.892600 3.115535 2.550360 8.270713 6.232139 1.789986 0.000000 7.256697 8.706855 2.684122 4.656058 4.901079 6.300139 4.692070 2.180190 4.014834 7.279927 5.924106 7.098275 1.103501 3.768197 2.550232 3.115937 8.323540 6.137212 1.789747 1.791557 0.000000 0.9455385 0.3203400 0.2402844 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25946 LenC2= 4626 LenP2D= 15162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1417.21120193067 -1417.18132751617 0.029874414497 -1417.36916396982 -0.187836453647 -1416.74549600138 0.623667968432 -1417.44806787348 -0.702571872097 -1417.50229124525 -0.054223371767 -1417.50469221712 -0.002400971868 -1417.50487449789 -0.000182280779 -1417.50488963592 -0.000015138022 -1417.50492448263 -0.000034846709 -1417.50492387899 0.000000603640 -1417.50492470291 -0.000000823922 -1417.50492471887 -0.000000015966 -1417.50492479691 -0.000000078038 -1417.50492479924 -0.000000002330 -1417.50492479935 -0.000000000112 -1417.50492479935 0.000000000004 -1417.50492479937 -0.000000000019 -1417.50492480 18 1.413506126377e+03 -5.232063789075e+03 1.458803869972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00318252e-01 -9.95572371e-01 -3.13234890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012300530 0.036000205 -0.010541173 0.041778427 -0.008832535 -0.006277904 0.016095290 -0.016922145 -0.012045315 -0.014260403 0.018029769 0.015123504 -0.002772430 -0.005159470 -0.002355461 0.014519251 -0.020920923 0.007305497 0.005992951 -0.008258565 -0.000279166 -0.030081443 0.000869691 0.001299569 0.000191189 0.005092135 0.001072203 0.010220505 0.009047931 -0.005132776 0.001722457 -0.015012021 0.006085156 -0.029988511 0.006003236 0.004376296 0.006503970 -0.005457657 -0.004888595 -0.004509207 -0.001748169 0.000268013 -0.001498303 0.003492957 0.007437637 -0.000942738 0.007784097 0.002292211 0.002089766 0.003239555 -0.001718391 0.003590836 -0.003897366 0.000722145 -0.006176659 0.001350504 0.001137309 -0.000018082 0.001463323 -0.006242522 -0.000156336 -0.006164551 0.002361762 0.041778427 0.011622503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1417.52261503348 -1417.52271297255 -0.000097939070 -1417.52271362952 -0.000000656973 -1417.52275897396 -0.000045344436 -1417.52275851317 0.000000460789 -1417.52275921766 -0.000000704486 -1417.52275923920 -0.000000021545 -1417.52275936181 -0.000000122614 -1417.52275936306 -0.000000001241 -1417.52275936317 -0.000000000109 -1417.52275936322 -0.000000000053 -1417.52275936 11 1.412556916234e+03 -5.186688346692e+03 1.436848614698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -100.722150 -100.713858 -18.811337 -18.767052 -10.040187 -9.995992 -9.994065 -9.963205 -9.956837 -9.945489 -9.942039 -9.940957 -9.902594 -9.201133 -9.192794 -7.026986 -7.019028 -7.013236 -7.012634 -7.005081 -7.003674 -1.013733 -0.936204 -0.842375 -0.805994 -0.770736 -0.723484 -0.700314 -0.691909 -0.606735 -0.584789 -0.561125 -0.526123 -0.494210 -0.455712 -0.445602 -0.442481 -0.424780 -0.411802 -0.402049 -0.396418 -0.371135 -0.369895 -0.359855 -0.354949 -0.348232 -0.331364 -0.320703 -0.309572 -0.293886 -0.287911 -0.279011 -0.262671 -0.248428 -0.239831 -0.228530 -0.102211 -0.070757 -0.045107 -0.015471 -0.007749 0.047575 0.080729 0.082650 0.100294 0.106550 0.130249 0.137055 0.142509 0.156505 0.159817 0.167513 0.178886 0.183305 0.196109 0.227895 0.234188 0.236024 0.246083 0.262108 0.264366 0.267458 0.279535 0.290257 0.311647 0.314595 0.316495 0.328498 0.333621 0.343363 0.361361 0.369220 0.382178 0.384199 0.391363 0.397573 0.415588 0.430068 0.431073 0.471757 0.485488 0.502779 0.506029 0.511617 0.538043 0.590959 0.594365 0.625530 0.657925 0.666019 0.682856 0.696248 0.713558 0.724511 0.745637 0.756056 0.772421 0.821227 0.838985 0.852709 0.865980 0.867941 0.929739 0.951330 0.956012 0.967377 1.010338 1.028080 1.058299 1.068770 1.074625 1.079965 1.098640 1.146193 1.212800 1.235317 1.251544 1.309157 1.421240 1.674103 1.740826 5.854593 5.870749 5.885806 5.889839 5.902643 5.930061 8.769459 8.857946 22.224748 22.458844 22.483978 22.542774 22.545706 22.610630 22.641406 22.667438 22.747010 41.507844 41.547927 217.666313 217.769600 137.016873 137.016812 29.115791 29.116757 15.956421 15.955987 15.956470 15.959797 15.953807 15.953699 15.954203 15.954506 15.956564 21.398126 21.398224 20.478969 20.478574 20.497522 20.497856 20.497304 20.498672 2.478449 2.808905 1.830077 2.541312 2.351335 1.827742 1.828932 1.970283 1.826140 1.559307 1.751763 1.602246 1.493403 1.554452 1.891212 1.151275 1.456491 1.768407 2.054153 1.205780 1.671190 1.405145 1.380618 1.707132 1.516336 1.397738 1.634815 2.075887 1.804154 2.384819 2.385102 2.259958 1.692271 1.819885 2.578809 1.898135 1.501990 2.725114 2.031786 2.788471 2.309243 1.893059 1.242108 1.136795 1.369698 1.353066 1.487828 1.555301 1.118038 1.334470 1.498350 1.447286 1.205000 1.648070 1.416396 1.149064 1.608483 1.600863 1.219579 1.415184 1.446314 1.694710 1.478740 1.344351 2.020654 1.300248 1.978164 1.773814 2.003598 2.330506 1.540218 1.698171 2.350722 1.530478 1.689054 2.555636 1.507813 2.345390 2.089709 2.871498 1.874370 2.196807 2.404676 3.059716 3.108593 2.320281 3.097915 2.374064 3.225742 2.867802 3.130072 2.693521 2.554590 2.716340 2.781196 2.703136 2.706558 2.766176 2.870455 2.779241 2.805507 3.126598 2.938631 2.991596 3.030982 3.041901 2.874624 2.469990 3.055142 2.747539 2.807398 3.191229 3.489395 3.161421 2.897788 2.786981 2.975587 3.088825 5.063944 5.396511 16.518623 16.516866 16.533093 16.565535 16.571712 16.511401 34.843922 34.899258 57.409521 57.406818 57.404545 57.400138 57.406094 57.383097 57.393146 57.397643 57.382835 105.849063 105.840611 561.891857 562.000403 1.412556916234D+03 PT1212.400S Mon May 8 20:25:48 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 Cl Cl O O C C C C C C C C C H H H H H H H H 0.034281 0.014489 -0.227708 -0.205860 0.481307 -0.378309 -0.340781 -0.216667 0.134445 -0.190202 -0.210089 -0.148921 -0.679734 0.259992 0.226297 0.229411 0.279394 0.262092 0.217208 0.232529 0.226825 0.00000 -9.99599 -9.99407 -9.96320 -9.95684 -9.94549 -9.94204 -9.94096 -9.90259 -9.20113 -9.19279 -7.02699 -7.01903 -7.01324 -7.01263 -7.00508 -7.00367 -1.01373 -0.93620 -0.84238 -0.80599 -0.77074 -0.72348 -0.70031 -0.69191 -0.60673 -0.58479 -0.56113 -0.52612 -0.49421 -0.45571 -0.44560 -0.44248 -0.42478 -0.41180 -0.40205 -0.39642 -0.37113 -0.36989 -0.35985 -0.35495 -0.34823 -0.33136 -0.32070 -0.30957 -0.29389 -0.28791 -0.27901 -0.26267 -0.24843 -0.23983 -0.22853 -0.10221 -0.07076 -0.04511 -0.01547 -0.00775 0.04757 0.08073 0.08265 0.10029 0.10655 0.13025 0.13705 0.14251 0.15651 0.15982 0.16751 0.17889 0.18330 0.19611 0.22790 0.23419 0.23602 0.24608 0.26211 0.26437 0.26746 0.27954 0.29026 0.31165 0.31459 0.31650 0.32850 0.33362 0.34336 0.36136 0.36922 0.38218 0.38420 0.39136 0.39757 0.41559 0.43007 0.43107 0.47176 0.48549 0.50278 0.50603 0.51162 0.53804 0.59096 0.59436 0.62553 0.65792 0.66602 0.68286 0.69625 0.71356 0.72451 0.74564 0.75606 0.77242 0.82123 0.83899 0.85271 0.86598 0.86794 0.92974 0.95133 0.95601 0.96738 1.01034 1.02808 1.05830 1.06877 1.07462 1.07997 1.09864 1.14619 1.21280 1.23532 1.25154 1.30916 1.42124 1.67410 1.74083 5.85459 5.87075 5.88581 5.88984 5.90264 5.93006 8.76946 8.85795 22.22475 22.45884 22.48398 22.54277 22.54571 22.61063 22.64141 22.66744 22.74701 41.50784 41.54793 217.66631 217.76960 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 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0.09734 -0.11909 0.12773 -0.15051 -0.07632 0.00228 0.09902 0.00300 0.00567 -0.00004 0.00281 0.00045 0.00774 -0.02024 -0.01109 -0.02794 -0.00206 -0.09033 0.02016 0.01058 -0.13132 0.02139 -0.01323 -0.00274 -0.00306 -0.00473 -0.00425 -0.00228 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97501 1.00951 1.09791 0.91901 1.80404 1.78118 1.80191 0.22673 0.22898 0.22769 0.94513 0.64913 0.90910 0.93782 0.54783 0.95798 0.74384 1.22401 0.97472 1.01021 1.09096 0.92785 1.78319 1.80190 1.80229 0.22872 0.22720 0.22779 0.67569 0.91441 0.91259 0.58112 0.93194 0.97159 1.13240 0.85928 0.94933 0.90334 1.00102 1.15851 1.25408 0.21194 0.35967 0.46943 1.13255 0.85911 0.97840 0.85892 1.27231 1.08683 1.01131 0.39692 0.25356 0.37311 1.17431 0.81390 0.74997 0.46398 0.88760 0.90993 0.81840 -0.09284 -0.28066 0.22340 1.17450 0.81383 0.74378 0.73435 0.94140 0.77868 0.80670 0.07854 -0.04965 0.24527 1.17441 0.81398 0.75758 0.56572 0.94541 0.92446 0.73237 0.07239 0.09875 0.22012 1.17445 0.81422 0.75122 0.59764 0.65603 0.93801 0.97861 0.02554 0.08672 0.19508 1.17459 0.81388 0.80127 0.22601 0.89312 0.81680 0.74517 0.05886 0.09950 0.17062 1.17435 0.81404 0.75246 0.51009 0.92001 0.91965 0.78776 0.06121 0.05007 0.21541 1.17436 0.81410 0.75262 0.51760 0.90419 0.94327 0.77656 -0.03585 0.14002 0.22944 1.17453 0.81397 0.75601 0.63285 0.77599 0.94104 0.81031 -0.04115 -0.02429 0.24671 1.17422 0.81436 0.72591 0.68339 0.91404 0.87402 0.93301 0.19392 0.13672 0.22427 0.50886 0.20378 0.51264 0.25514 0.51248 0.25500 0.50626 0.20704 0.51024 0.22551 0.50698 0.27720 0.50869 0.26074 0.50885 0.26264 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O C C C C C C C C C H H H H H H H H 0.013191 -0.030031 -0.299006 -0.223015 0.332007 -0.267392 -0.305176 -0.217516 0.200178 -0.205051 -0.216315 -0.085963 -0.673859 0.287360 0.232218 0.232522 0.286704 0.264250 0.215820 0.230569 0.228504 0.00000 -5.71978857e-01 -1.19062843e+00 -1.66722416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4538 -3.0263 -0.4238 3.3840 -81.1346 -91.3372 -90.2842 7.2112 1.3427 -0.6579 6.4508 -3.7519 -2.6989 7.2112 1.3427 -0.6579 -167.4650 -64.6719 4.4323 -16.9647 -17.0893 -2.4985 -38.5720 -12.7377 -0.9974 2.4545 -3804.7074 -1305.7774 -123.0025 75.1294 -47.0692 -9.4780 -53.5086 -67.2437 -52.4635 -889.2239 -693.5604 -247.2402 -17.3364 -19.5197 -5.1178 0 -1417.5227594 9.508E-9 3.153E-5 4.7959768,-2.7894336,-2.0065432,5.3613267,0.9982473,-0.48911 C01 [X(C9H8Cl2O2)] -0.5719789 -1.1906284 -0.1667224 @ -0.000025279 -0.000033525 -0.000015642 -0.000005626 0.000013129 0.000009417 0.000025825 0.000087692 0.000057928 0.000024313 0.000011337 -0.000015137 0.000046222 0.000072342 -0.000009926 -0.000014980 -0.000013878 0.000023944 -0.000034680 -0.000034642 0.000002793 -0.000024840 0.000027363 -0.000054573 -0.000065089 -0.000106217 -0.000028929 -0.000019774 0.000048641 -0.000002258 0.000066164 0.000035098 0.000013679 -0.000010310 -0.000044722 -0.000010230 -0.000025017 0.000023399 0.000007589 0.000030240 0.000010996 0.000004527 0.000004497 -0.000023572 0.000001581 0.000005445 -0.000029161 0.000012886 -0.000003661 -0.000007387 -0.000001452 -0.000005907 0.000003039 0.000012267 0.000019799 -0.000014201 0.000000962 0.000007495 -0.000019610 -0.000003813 0.000005163 -0.000006121 -0.000005613 211.0010999999999 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000042026 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.0010999999999 0 1 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17645.inp" -scrdir="/scratch/" chk=000042026-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 000042026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000122 0.000036 0.102580 0.037241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.163195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.7600166197 162 368 162 56 56 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 21 21 21 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 0 211.0010999999999 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.489131 0.000000 4.641126 6.738588 0.000000 2.977744 6.996894 2.326267 0.000000 2.851932 4.649645 2.388154 2.463717 0.000000 1.813015 4.094209 3.736060 3.046651 1.422856 0.000000 4.143155 4.092711 2.695031 3.700980 1.425347 2.432253 0.000000 5.562123 8.228050 1.494538 2.727604 3.768073 5.008455 4.186186 0.000000 3.253190 6.146212 1.403968 1.252041 1.497471 2.573189 2.520848 2.450533 0.000000 2.731679 2.780882 4.854236 4.452508 2.474248 1.411589 2.816752 6.235472 3.865709 0.000000 4.638366 2.791547 4.097132 4.927310 2.478997 2.828576 1.405790 5.586666 3.830463 2.459890 0.000000 4.054001 1.815997 4.973407 5.203308 2.833674 2.424513 2.416229 6.452580 4.330269 1.405664 1.409079 0.000000 6.945761 8.889125 2.424340 4.220358 4.799800 6.159407 4.809577 1.524966 3.725948 7.246038 6.124098 7.208478 0.000000 5.010274 4.960857 2.265931 3.932504 2.161368 3.415195 1.092138 3.659790 2.684591 3.908789 2.169657 3.412569 3.988835 0.000000 5.585428 8.586502 2.119196 2.671506 4.079098 5.212311 4.634363 1.105041 2.702663 6.484765 6.021855 6.802287 2.201506 4.199809 0.000000 5.460141 8.611344 2.118321 2.655065 4.080265 5.164651 4.701554 1.104977 2.695172 6.455594 6.085171 6.821473 2.200846 4.317262 1.788289 0.000000 2.821376 2.918232 5.843634 5.144053 3.460495 2.176629 3.909241 7.170977 4.747379 1.092495 3.450561 2.180073 8.255670 5.001260 7.368639 7.315360 0.000000 5.730656 2.929800 4.711910 5.863984 3.469263 3.921385 2.179925 6.157502 4.700531 3.448425 1.092818 2.180451 6.456334 2.515493 6.641914 6.735580 4.351868 0.000000 7.720904 9.977537 3.395631 4.854285 5.782731 7.099478 5.890725 2.163046 4.582850 8.249118 7.220013 8.278687 1.105235 5.090128 2.549876 2.546712 9.232419 7.559989 0.000000 7.156357 8.724991 2.678924 4.643832 4.896678 6.255472 4.752381 2.179062 4.005614 7.248159 5.982168 7.110459 1.103374 3.892600 3.115535 2.550360 8.270714 6.232139 1.789986 0.000000 7.256697 8.706856 2.684122 4.656058 4.901079 6.300139 4.692070 2.180190 4.014834 7.279927 5.924107 7.098275 1.103501 3.768198 2.550232 3.115937 8.323540 6.137212 1.789747 1.791557 0.000000 C9H8Cl2O2 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 0 211.0010999999999 AuxInfo=1/0/N:13,8,11,7,10,12,5,6,9,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:21ClClOO1C3C3C3CC3C3C3C3CHHHHHHHH/rB:;;;;s1s5;s5;s3;s3s4s5;s6;s7;s2s10s11;s8;s7;s8;s8;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9455383 0.3203399 0.2402843 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= 5253 NPrTT= 25946 LenC2= 4626 LenP2D= 15162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.29D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1417.25341488245 -1417.17298886200 0.080426020453 -1417.38086493576 -0.207876073764 -1417.31723040318 0.063634532582 -1417.49556443550 -0.178334032318 -1417.52025264763 -0.024688212128 -1417.52225546396 -0.002002816336 -1417.52263687872 -0.000381414757 -1417.52265230667 -0.000015427956 -1417.52265723990 -0.000004933228 -1417.52275306278 -0.000095822876 -1417.52275325212 -0.000000189343 -1417.52275300940 0.000000242717 -1417.52275331837 -0.000000308963 -1417.52275333282 -0.000000014454 -1417.52275333389 -0.000000001065 -1417.52275333398 -0.000000000093 -1417.52275333401 -0.000000000027 -1417.52275333 18 1.412556915588e+03 -5.186688271528e+03 1.436848585986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 3.55D+02 1.19D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 1.27D+02 2.93D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.07D+00 1.45D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 1.60D-03 4.78D-03. 51 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 3.09D-07 6.18D-05. 12 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 2.94D-11 5.82D-07. 2 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 4.83D-15 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.732 9.770 138.904 -1.085 0.639 56.229 311.443 34.248 295.512 -3.867 0.143 83.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT766.900S Mon May 8 20:29:12 2017 -100.72215 -100.71386 -18.81133 -18.76705 -10.04019 -9.99599 -9.99407 -9.96320 -9.95684 -9.94549 -9.94204 -9.94096 -9.90259 -9.20113 -9.19279 -7.02699 -7.01903 -7.01324 -7.01264 -7.00508 -7.00367 -1.01373 -0.93620 -0.84238 -0.80599 -0.77074 -0.72348 -0.70031 -0.69191 -0.60673 -0.58479 -0.56113 -0.52612 -0.49421 -0.45571 -0.44560 -0.44248 -0.42478 -0.41180 -0.40205 -0.39642 -0.37113 -0.36990 -0.35985 -0.35495 -0.34823 -0.33136 -0.32070 -0.30957 -0.29389 -0.28791 -0.27901 -0.26267 -0.24843 -0.23983 -0.22853 -0.10221 -0.07076 -0.04511 -0.01547 -0.00775 0.04758 0.08073 0.08266 0.10029 0.10655 0.13025 0.13705 0.14251 0.15651 0.15981 0.16751 0.17888 0.18330 0.19611 0.22789 0.23419 0.23603 0.24607 0.26210 0.26436 0.26746 0.27954 0.29026 0.31165 0.31459 0.31649 0.32849 0.33361 0.34335 0.36137 0.36920 0.38216 0.38420 0.39136 0.39758 0.41559 0.43005 0.43107 0.47176 0.48549 0.50277 0.50604 0.51163 0.53804 0.59095 0.59438 0.62553 0.65792 0.66602 0.68285 0.69624 0.71356 0.72451 0.74564 0.75606 0.77243 0.82124 0.83898 0.85271 0.86598 0.86793 0.92974 0.95132 0.95601 0.96737 1.01032 1.02808 1.05830 1.06877 1.07462 1.07997 1.09863 1.14619 1.21279 1.23530 1.25155 1.30916 1.42123 1.67412 1.74082 5.85459 5.87074 5.88581 5.88984 5.90264 5.93007 8.76946 8.85795 22.22475 22.45884 22.48398 22.54277 22.54570 22.61063 22.64140 22.66744 22.74701 41.50785 41.54793 217.66631 217.76960 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 Cl Cl O O C C C C C C C C C H H H H H H H H 0.013183 -0.030038 -0.299019 -0.223020 0.331970 -0.267368 -0.305155 -0.217518 0.200201 -0.205068 -0.216327 -0.085937 -0.673838 0.287368 0.232209 0.232512 0.286707 0.264260 0.215817 0.230563 0.228498 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O O C C C C C C C C C 0.013183 -0.030038 -0.299019 -0.223020 0.331970 -0.267368 -0.017787 0.247203 0.200201 0.081639 0.047933 -0.085937 0.001039 0.00000 5.73666053e-01 -1.20071118e+00 4.16490912e-02 1.84731966e+02 9.77045888e+00 1.38903813e+02 -1.08506354e+00 6.39359037e-01 5.62290750e+01 -16.1912 0.0011 0.0014 0.0033 3.0395 9.5096 12.0457 50.7104 62.8044 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 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 -11.4929 50.5601 62.8032 92.0570 130.8587 162.2248 184.4422 207.3528 244.6478 274.1017 287.1638 325.4955 372.1833 380.7725 442.8637 489.1150 526.1784 544.0871 656.1592 660.7501 740.5332 747.2681 796.9518 803.0799 838.1950 850.2244 870.8727 979.6236 1006.5517 1027.9594 1069.5220 1091.7181 1112.2783 1136.5854 1146.5731 1220.8388 1250.0223 1254.9178 1356.3100 1357.3903 1379.1112 1399.7365 1454.3282 1464.3764 1473.2592 1486.4961 1558.0684 1587.8762 1629.7142 2995.7379 3010.7600 3068.9455 3092.5753 3107.0722 3173.0900 3183.8542 3193.0367 4.1902 4.1151 4.0218 4.6257 2.8437 5.9932 16.7445 6.7240 1.3063 8.6432 4.9693 9.2713 3.7683 11.0898 3.2012 6.3545 7.2048 6.1795 7.4128 4.5757 9.6374 4.3901 1.1180 4.9943 1.4921 4.2494 1.4088 1.3532 4.5804 2.8620 2.7675 4.5552 2.2202 1.4708 1.3375 3.4689 1.1303 1.3181 2.1205 1.9291 6.5805 1.2668 2.5731 1.0406 1.0592 1.0695 8.9675 7.1271 11.8325 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