Gaussian 09 GINC-KIMIK2065 CBGUSER 000071813 EM64L-G09RevD.01 8-Jun-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 162.95829999999995 0 1 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14892.inp" -scrdir="/scratch/" chk=000071813.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 8 9 6 18 7 19 6 7 8 9 10 11 12 13 14 15 16 17 1.7832 1.7836 1.4232 0.9725 1.4232 0.9718 1.5538 1.5554 1.5537 1.5545 1.0947 1.096 1.0958 1.0951 1.0944 1.0954 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 6 7 7 8 3 3 3 5 5 10 4 4 4 5 5 12 1 1 1 5 5 14 2 2 2 5 5 16 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 107.0585 107.643 109.9598 108.8787 108.0733 108.2823 108.7695 112.8612 110.9734 108.4812 107.629 112.0539 110.478 107.0408 112.122 106.9347 108.5288 110.2655 112.3974 106.2808 114.1452 106.8964 106.5915 111.2489 110.8991 106.6497 114.1987 107.0242 106.522 111.422 110.8464 106.3908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 10 11 5 12 13 3 10 11 3 10 11 3 10 11 4 12 13 4 12 13 4 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 17 -179.3347 57.1536 -58.3409 76.0339 -162.9942 -48.7188 59.5999 -178.9616 -59.6994 -58.884 62.5544 -178.1833 178.1944 -60.3672 58.8951 59.064 -59.9661 -178.351 177.9146 58.8845 -59.5004 -59.1013 -178.1314 63.4837 -58.8826 -179.9505 61.5238 -178.4154 60.5167 -58.009 61.1174 -59.9505 -178.4763 179.9646 -58.6284 59.6503 -60.6853 60.7217 179.0004 59.5029 -179.0901 -60.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3201 LenP2D= 10898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.65D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00272 0.00441 0.00562 0.00757 0.01542 0.04157 0.04548 0.04983 0.05167 0.05322 0.05550 0.05756 0.05828 0.05933 0.05983 0.06490 0.11554 0.12025 0.13300 0.13897 0.14412 0.15011 0.15722 0.16010 0.16063 0.16102 0.16252 0.17215 0.20293 0.22315 0.22944 0.23373 0.24986 0.26873 0.27487 0.28713 0.29626 0.33476 0.34107 0.34211 0.34225 0.34256 0.34310 0.34401 0.34534 0.35188 0.41153 0.42323 0.52800 0.53024 RFO step: Lambda=-3.66855258D-07. 1 2 3 0.00142279 0.00000181 0.00000000 0.00000148 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.58971 3.60210 2.77628 1.86682 2.76696 1.87623 2.93276 2.96978 2.90440 2.90257 2.09670 2.09650 2.07994 2.09390 2.07956 2.07520 2.07766 2.07754 1.91705 1.88742 1.88599 1.94327 1.86119 1.86714 1.94518 1.96074 1.85821 1.93649 1.93410 1.92015 1.89214 1.92130 1.95596 1.84655 1.93664 1.89368 1.91602 1.91309 1.95796 1.82540 1.82725 1.95029 1.93885 1.95784 1.95309 1.82071 1.82647 1.95176 1.95611 1.94752 3.01933 0.93024 -1.20973 1.41193 -2.81055 -0.73687 1.13867 -3.04485 -0.94302 -0.90693 1.19273 -2.98862 -3.05140 -0.95174 1.15010 1.30172 -0.73076 -2.82108 -2.88732 1.36338 -0.72693 -0.73773 -2.77021 1.42266 -1.04366 -3.08732 0.99483 -3.10067 1.13885 -1.06218 1.04260 -1.00107 3.08109 -2.92020 -0.88466 1.31732 -0.86573 1.16981 -2.91140 1.22948 -3.01816 -0.81618 0.00014 -0.00011 0.00013 -0.00003 0.00023 -0.00007 -0.00001 -0.00004 -0.00002 -0.00004 -0.00006 -0.00005 -0.00002 -0.00006 -0.00002 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00010 0.00002 -0.00001 0.00005 0.00007 -0.00003 0.00000 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00032 -0.00044 0.00037 -0.00001 0.00060 -0.00015 0.00004 -0.00036 0.00015 0.00004 -0.00016 -0.00010 -0.00005 -0.00015 -0.00002 -0.00006 -0.00006 0.00000 -0.00026 -0.00005 -0.00018 0.00001 0.00013 0.00010 0.00004 -0.00011 0.00008 -0.00021 -0.00022 0.00004 0.00000 0.00030 -0.00060 -0.00007 -0.00003 0.00023 0.00027 0.00021 -0.00006 -0.00013 -0.00020 0.00006 0.00006 0.00023 0.00023 0.00018 0.00003 -0.00003 -0.00030 -0.00006 0.00016 0.00018 0.00010 0.00203 0.00194 0.00213 -0.00054 -0.00072 -0.00033 -0.00056 -0.00074 -0.00035 -0.00052 -0.00069 -0.00030 -0.00195 -0.00166 -0.00221 -0.00198 -0.00169 -0.00224 -0.00202 -0.00174 -0.00229 0.00005 0.00021 -0.00019 0.00021 0.00037 -0.00004 0.00015 0.00031 -0.00009 -0.00060 -0.00024 -0.00059 -0.00072 -0.00036 -0.00070 -0.00063 -0.00027 -0.00062 0.00051 -0.00017 0.00023 -0.00002 0.00035 0.00000 -0.00009 0.00003 -0.00016 -0.00009 -0.00004 -0.00009 0.00000 -0.00005 -0.00004 0.00000 -0.00005 0.00000 -0.00019 -0.00021 0.00010 -0.00006 0.00005 0.00012 -0.00017 -0.00003 -0.00010 -0.00003 -0.00012 0.00014 -0.00005 0.00014 -0.00023 -0.00003 -0.00029 0.00030 0.00022 0.00004 -0.00005 -0.00015 -0.00021 0.00012 0.00016 0.00009 -0.00026 -0.00008 0.00011 -0.00008 0.00012 0.00019 -0.00308 -0.00318 -0.00326 0.00147 0.00170 0.00157 0.00065 0.00065 0.00087 0.00049 0.00048 0.00071 0.00053 0.00052 0.00075 -0.00056 -0.00059 -0.00094 -0.00052 -0.00054 -0.00090 -0.00059 -0.00061 -0.00097 0.00045 0.00060 0.00026 0.00030 0.00045 0.00010 0.00045 0.00060 0.00026 0.00173 0.00141 0.00169 0.00178 0.00146 0.00174 0.00179 0.00147 0.00175 0.00083 -0.00061 0.00060 -0.00003 0.00095 -0.00015 -0.00005 -0.00032 -0.00001 -0.00004 -0.00019 -0.00019 -0.00005 -0.00020 -0.00006 -0.00006 -0.00011 0.00000 -0.00045 -0.00026 -0.00009 -0.00006 0.00019 0.00022 -0.00013 -0.00015 -0.00001 -0.00023 -0.00034 0.00018 -0.00005 0.00044 -0.00083 -0.00009 -0.00033 0.00053 0.00049 0.00025 -0.00011 -0.00028 -0.00041 0.00019 0.00022 0.00032 -0.00003 0.00010 0.00014 -0.00012 -0.00019 0.00013 -0.00292 -0.00300 -0.00316 0.00350 0.00363 0.00370 0.00011 -0.00008 0.00054 -0.00008 -0.00026 0.00035 0.00002 -0.00017 0.00045 -0.00251 -0.00224 -0.00316 -0.00250 -0.00223 -0.00314 -0.00261 -0.00235 -0.00326 0.00051 0.00081 0.00006 0.00051 0.00081 0.00006 0.00061 0.00091 0.00016 0.00113 0.00116 0.00110 0.00107 0.00110 0.00104 0.00116 0.00120 0.00113 3.59054 3.60149 2.77688 1.86680 2.76790 1.87608 2.93271 2.96946 2.90439 2.90253 2.09650 2.09631 2.07989 2.09370 2.07950 2.07515 2.07755 2.07754 1.91660 1.88717 1.88590 1.94322 1.86137 1.86737 1.94505 1.96060 1.85819 1.93626 1.93377 1.92034 1.89209 1.92174 1.95513 1.84646 1.93632 1.89421 1.91651 1.91334 1.95784 1.82512 1.82684 1.95048 1.93908 1.95817 1.95306 1.82082 1.82661 1.95164 1.95593 1.94765 3.01641 0.92724 -1.21290 1.41542 -2.80692 -0.73317 1.13878 -3.04493 -0.94248 -0.90701 1.19247 -2.98827 -3.05138 -0.95191 1.15054 1.29922 -0.73300 -2.82423 -2.88981 1.36115 -0.73008 -0.74034 -2.77256 1.41940 -1.04315 -3.08651 0.99489 -3.10017 1.13966 -1.06212 1.04321 -1.00015 3.08125 -2.91907 -0.88350 1.31842 -0.86466 1.17092 -2.91036 1.23065 -3.01696 -0.81505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000043 0.005552 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.977534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 8 9 6 18 7 19 6 7 8 9 10 11 12 13 14 15 16 17 1.8996 1.9062 1.4691 0.9879 1.4642 0.9929 1.5519 1.5715 1.5369 1.536 1.1095 1.1094 1.1007 1.108 1.1005 1.0982 1.0994 1.0994 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 6 6 6 7 7 8 3 3 3 5 5 10 4 4 4 5 5 12 1 1 1 5 5 14 2 2 2 5 5 16 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 7 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 5 14 15 14 15 15 5 16 17 16 17 17 109.8388 108.1415 108.059 111.3413 106.6382 106.9795 111.4503 112.3422 106.4673 110.9529 110.816 110.0167 108.4114 110.0824 112.0682 105.7997 110.9614 108.5001 109.7798 109.6122 112.1826 104.5876 104.6939 111.7433 111.0881 112.1762 111.9041 104.3191 104.649 111.8276 112.0771 111.5849 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 10 11 5 12 13 3 10 11 3 10 11 3 10 11 4 12 13 4 12 13 4 12 13 1 14 15 1 14 15 1 14 15 2 16 17 2 16 17 2 16 172.9949 53.2989 -69.3127 80.8974 -161.0325 -42.2194 65.2411 -174.4571 -54.0309 -51.9635 68.3383 -171.2355 -174.8323 -54.5305 65.8957 74.5832 -41.8695 -161.6358 -165.4311 78.1162 -41.6501 -42.2688 -158.7214 81.5122 -59.7972 -176.8906 56.9996 -177.6555 65.2511 -60.8587 59.7366 -57.3568 176.5334 -167.3154 -50.6873 75.4766 -49.6028 67.0253 -166.8108 70.4442 -172.9277 -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 0 162.95829999999995 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.060998 0.000000 3.671168 5.256685 0.000000 5.271884 3.719764 3.477018 0.000000 2.803682 2.805452 2.454163 2.472291 0.000000 3.177740 4.158696 1.423181 2.960648 1.553837 0.000000 4.160872 3.198699 2.943982 1.423216 1.555439 2.546343 0.000000 1.783247 3.268000 2.914144 3.801640 1.553706 2.527987 2.519845 0.000000 3.283776 1.783555 3.788835 2.937325 1.554518 2.515881 2.528226 2.589824 0.000000 2.782675 4.466462 2.052190 3.964888 2.211353 1.094682 3.515992 2.811533 2.778323 0.000000 4.186943 4.432783 2.042433 2.633588 2.192557 1.096029 2.787326 3.490929 2.743104 1.761482 0.000000 4.423831 4.203300 2.613711 2.033460 2.191121 2.786613 1.095831 2.744778 3.489664 3.803338 3.131345 0.000000 4.480164 2.820440 3.943129 2.053170 2.217398 3.518578 1.095149 2.781650 2.824204 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3.851977 4.052369 2.196885 3.518837 2.791878 1.100456 2.808874 3.851770 4.344695 3.355234 2.437346 0.000000 2.423356 4.366095 2.445386 4.164355 2.186933 2.785729 2.743342 1.098150 3.507708 3.230049 3.754787 2.685279 2.851560 1.824615 0.000000 4.203224 2.424630 4.047915 2.639712 2.196315 2.652867 2.891966 3.512570 1.099449 2.874445 2.456302 3.742049 3.515845 3.850478 4.354232 0.000000 2.742425 2.429404 4.138390 3.953669 2.199372 2.866755 3.528325 2.737319 1.099388 2.615993 3.314041 4.347469 3.893086 3.005320 3.758616 1.818452 0.000000 4.183628 6.130957 0.987879 4.526814 3.295586 2.029627 3.830415 3.697810 4.482080 2.373060 2.468226 3.278854 4.727804 4.766730 3.297478 4.653401 4.764520 0.000000 5.566573 2.659573 4.570548 0.992860 2.857282 3.729579 2.008725 4.069111 2.737595 4.540002 3.386888 2.863439 2.285307 4.097307 4.616816 2.488837 3.822563 5.354544 0.000000 1.2404471 0.9022989 0.5973392 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16148 LenC2= 3197 LenP2D= 10845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1266.29517314679 -1266.31349848478 -0.018325337988 -1266.45519061610 -0.141692131319 -1266.45626930579 -0.001078689689 -1266.46112989115 -0.004860585361 -1266.46121094552 -0.000081054377 -1266.46122666248 -0.000015716954 -1266.46127971096 -0.000053048479 -1266.46127997762 -0.000000266661 -1266.46128009322 -0.000000115605 -1266.46128019800 -0.000000104782 -1266.46128019917 -0.000000001168 -1266.46128019931 -0.000000000136 -1266.46128019934 -0.000000000028 -1266.46128019934 -0.000000000006 -1266.46128020 15 1.262796410143e+03 -4.335443822529e+03 1.137309291820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57410000e-02 -3.36568037e-01 -6.52094821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024236165 0.022223947 -0.019760837 0.022891591 0.022841772 0.019983609 -0.007442301 -0.005584101 0.029655721 0.003503467 -0.022415433 -0.010676505 -0.005948415 0.003301539 0.001366572 0.015139989 0.005467609 -0.014602454 -0.014475844 0.003350074 0.015076325 0.026282291 -0.019916979 0.018878585 -0.029174830 -0.019920292 -0.018763942 -0.001456301 0.014368893 -0.004799275 0.013335416 0.000117014 -0.005354182 -0.004986413 -0.004563643 -0.001876256 -0.000152242 0.012345094 0.005139059 0.005617826 0.004282709 0.000356323 -0.001449639 -0.006644300 -0.001866002 0.002163536 -0.005987060 -0.001379518 -0.005192699 0.002714063 -0.000700475 -0.009859792 -0.011091754 -0.003447105 0.015440526 0.005110848 -0.007229641 0.029655721 0.013189739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1266.47998846154 -1266.48001750683 -0.000029045286 -1266.48001771231 -0.000000205478 -1266.48001774537 -0.000000033068 -1266.48001778911 -0.000000043738 -1266.48001778974 -0.000000000630 -1266.48001778976 -0.000000000022 -1266.48001778978 -0.000000000015 -1266.48001779 8 1.262230768651e+03 -4.319912684608e+03 1.129962233603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -100.703586 -100.689707 -18.776096 -18.768289 -9.968306 -9.962049 -9.958545 -9.953672 -9.948251 -9.182201 -9.168407 -7.007519 -6.994617 -6.994349 -6.993890 -6.980880 -6.980312 -0.944204 -0.935514 -0.802294 -0.766126 -0.726900 -0.640734 -0.619443 -0.607374 -0.508845 -0.479113 -0.462287 -0.456318 -0.434186 -0.410590 -0.387572 -0.373185 -0.364554 -0.352789 -0.343668 -0.333439 -0.299235 -0.289279 -0.271450 -0.267167 -0.257889 -0.253610 -0.234416 -0.229421 -0.048328 -0.034768 0.028171 0.040635 0.090332 0.097474 0.105446 0.121919 0.127767 0.138137 0.143020 0.158224 0.163611 0.167170 0.173622 0.190620 0.210932 0.215602 0.248869 0.277073 0.306574 0.320438 0.332970 0.359186 0.363047 0.368907 0.384796 0.402178 0.409040 0.418015 0.474613 0.498349 0.531076 0.587869 0.605697 0.640422 0.648127 0.675468 0.688808 0.725052 0.731026 0.746033 0.788506 0.792568 0.826059 0.860967 0.880425 0.910011 0.948312 0.957768 1.000521 1.007525 1.047283 1.079257 1.120832 1.134400 1.162364 1.176373 1.218694 1.226699 1.254831 1.289818 1.641973 1.689235 5.895214 5.903867 5.913780 5.918954 5.930443 5.941091 8.686829 8.702725 22.413043 22.566275 22.580666 22.586918 22.645296 41.467199 41.488932 217.566508 217.575847 137.017113 137.017119 29.119013 29.118727 15.957128 15.959278 15.957261 15.959097 15.958243 21.398458 21.398313 20.480488 20.497063 20.497508 20.480091 20.496873 20.497747 2.505573 2.555631 1.936770 2.667325 2.446751 1.584174 1.913592 1.930293 1.571203 1.484183 1.507440 1.034687 1.302837 1.299449 1.681031 1.299135 1.745320 1.502991 1.685956 1.852800 2.050728 2.029749 2.319399 2.315057 2.301510 2.314365 2.211015 2.256903 2.448841 2.487039 1.459331 1.564666 1.235604 1.327513 1.730090 1.546551 1.704702 1.437765 1.779150 1.398963 1.255977 1.443975 1.383662 1.475581 1.415483 1.376743 1.497923 1.355180 1.711051 2.026810 1.870913 2.076823 1.709488 1.428681 2.323316 2.180565 1.971157 1.926484 2.159948 2.189665 2.077523 3.028049 3.163826 2.628318 2.587420 2.744733 3.242902 3.136757 3.248157 3.119586 2.879280 2.922218 2.953229 3.318354 3.201692 2.853514 2.892989 3.232540 3.225529 2.991139 2.737886 2.828951 3.258265 2.727622 2.754699 2.854641 2.728135 2.749341 2.971597 3.316283 4.758669 4.742328 16.520024 16.554823 16.541867 16.530909 16.532524 16.547406 34.784092 34.765218 57.407498 57.398700 57.396995 57.397345 57.379522 105.851655 105.849847 561.755241 561.767271 1.262230768651D+03 PT884.200S Thu Jun 8 08:21:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C H H H H H H H H H H -0.024179 -0.009952 -0.450720 -0.423510 0.297136 -0.359975 -0.402226 -0.678711 -0.730930 0.216559 0.218409 0.260205 0.220400 0.280683 0.306359 0.270049 0.303155 0.359067 0.348181 0.00000 -9.96205 -9.95854 -9.95367 -9.94825 -9.18220 -9.16841 -7.00752 -6.99462 -6.99435 -6.99389 -6.98088 -6.98031 -0.94420 -0.93551 -0.80229 -0.76613 -0.72690 -0.64073 -0.61944 -0.60737 -0.50885 -0.47911 -0.46229 -0.45632 -0.43419 -0.41059 -0.38757 -0.37318 -0.36455 -0.35279 -0.34367 -0.33344 -0.29923 -0.28928 -0.27145 -0.26717 -0.25789 -0.25361 -0.23442 -0.22942 -0.04833 -0.03477 0.02817 0.04064 0.09033 0.09747 0.10545 0.12192 0.12777 0.13814 0.14302 0.15822 0.16361 0.16717 0.17362 0.19062 0.21093 0.21560 0.24887 0.27707 0.30657 0.32044 0.33297 0.35919 0.36305 0.36891 0.38480 0.40218 0.40904 0.41802 0.47461 0.49835 0.53108 0.58787 0.60570 0.64042 0.64813 0.67547 0.68881 0.72505 0.73103 0.74603 0.78851 0.79257 0.82606 0.86097 0.88043 0.91001 0.94831 0.95777 1.00052 1.00752 1.04728 1.07926 1.12083 1.13440 1.16236 1.17637 1.21869 1.22670 1.25483 1.28982 1.64197 1.68924 5.89521 5.90387 5.91378 5.91895 5.93044 5.94109 8.68683 8.70272 22.41304 22.56628 22.58067 22.58692 22.64530 41.46720 41.48893 217.56651 217.57585 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 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0.68513 -0.06982 -0.22358 -0.00536 0.49033 -0.08718 -0.09259 0.18915 -0.17844 0.01541 -0.16215 -0.16621 -0.06930 -0.11755 0.31511 0.04829 -0.35659 -0.12018 -0.19491 -0.50181 -0.79319 0.09558 0.45805 1.19087 -0.40608 -0.03136 -0.14217 1.44363 -0.27697 0.45962 -0.41059 -0.06421 -0.04467 -0.00830 0.12789 -0.05935 0.40013 0.02472 0.16160 -0.17088 -0.08473 -0.00247 0.04178 0.08774 0.07718 0.03314 -0.04817 -0.10460 -0.01005 0.01068 -0.00417 0.01886 0.02843 -0.01487 -0.03286 0.00708 -0.02183 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22405 0.97400 1.01213 1.08003 0.93058 1.79366 1.79610 1.79772 0.22856 0.22832 0.22818 0.80171 0.83319 0.85382 0.81283 0.85978 0.88620 0.74383 1.22404 0.97412 1.01192 1.08115 0.93121 1.79166 1.79745 1.79825 0.22865 0.22824 0.22804 0.77688 0.84985 0.86158 0.77138 0.88949 0.88828 1.13233 0.85954 0.94144 0.91785 1.13274 1.19117 1.11846 0.34552 0.40135 0.42758 1.13236 0.85948 0.94652 0.90913 1.02998 1.15372 1.25248 0.26864 0.40146 0.47769 1.17439 0.81397 0.73375 0.43180 0.86145 0.85385 0.86062 -0.03364 -0.04805 0.00361 1.17441 0.81417 0.73961 0.64568 0.86170 0.86960 0.84752 0.14664 0.14037 0.11929 1.17442 0.81417 0.73874 0.64976 0.79877 0.92517 0.85612 0.13219 0.20459 0.11914 1.17447 0.81403 0.72847 0.82197 0.83589 0.87460 0.87114 0.15632 0.19401 0.15843 1.17447 0.81401 0.72735 0.83124 0.80838 0.89607 0.87361 0.18369 0.22280 0.15867 0.51212 0.27235 0.51192 0.26066 0.51226 0.21806 0.51365 0.27238 0.50873 0.21670 0.50599 0.18822 0.50904 0.19932 0.50689 0.19831 0.48663 0.15334 0.48310 0.16676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C H H H H H H H H H H -0.084677 -0.076014 -0.467965 -0.431461 0.348251 -0.359011 -0.413083 -0.629322 -0.690296 0.215532 0.227417 0.269684 0.213970 0.274571 0.305789 0.291641 0.294795 0.360035 0.350144 0.00000 -2.37244027e-01 -4.62884052e-01 -4.68823172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6030 -1.1765 -1.1916 1.7798 -71.6398 -75.9117 -62.8595 7.2303 2.9373 2.6614 -1.5028 -5.7747 7.2775 7.2303 2.9373 2.6614 -4.6216 -79.0853 5.4456 -22.8616 -40.3681 -4.9697 -3.5057 -23.3822 -4.3163 -3.3500 -1136.3024 -922.7648 -245.4339 46.6370 26.6438 54.1070 17.5026 3.8727 6.6734 -360.7799 -231.7174 -185.2995 19.0167 23.1081 2.8694 0 -1266.4800178 8.066E-9 8.508E-5 -1.1173145,-4.2933347,5.4106492,5.3755633,2.1837794,1.9786773 C01 [X(C5H10Cl2O2)] -0.237244 -0.4628841 -0.4688232 @ -0.000105360 0.000075661 -0.000075620 -0.000070344 -0.000077794 -0.000019423 -0.000100693 -0.000102117 0.000080329 0.000199058 -0.000011012 -0.000207085 0.000027324 -0.000032321 -0.000036899 0.000097867 0.000117429 -0.000159424 -0.000253715 0.000166344 0.000198676 0.000141242 -0.000124850 0.000063939 0.000108163 0.000051800 0.000027966 0.000014057 -0.000044801 0.000034278 -0.000017305 0.000014868 0.000037822 0.000030078 0.000004449 0.000027778 0.000010790 -0.000053576 -0.000039255 -0.000036209 0.000006438 -0.000017549 -0.000030077 0.000029765 -0.000026872 -0.000012358 0.000014555 0.000042636 0.000002441 -0.000008665 0.000021419 0.000031713 0.000027019 -0.000027786 -0.000036673 -0.000053192 0.000075070 162.95829999999995 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000071813 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.95829999999995 0 1 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15544.inp" -scrdir="/scratch/" chk=000071813-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000071813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000239 0.000087 0.003892 0.001320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.735452e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.2396563893 126 280 126 45 45 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.95829999999995 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.326059 0.000000 3.631671 5.275589 0.000000 5.367275 3.301018 3.778382 0.000000 2.859244 2.859561 2.420654 2.518475 0.000000 3.251431 4.208783 1.469145 3.119008 1.551948 0.000000 4.242319 3.142717 2.912733 1.464210 1.571539 2.527925 0.000000 1.899594 3.388498 2.817491 3.804002 1.536943 2.550849 2.498529 0.000000 3.263126 1.906150 3.752350 2.866082 1.535977 2.476456 2.567961 2.552686 0.000000 2.858177 4.529944 2.134302 4.065935 2.195084 1.109523 3.502995 2.870500 2.663873 0.000000 4.291127 4.412372 2.132516 2.721366 2.174155 1.109420 2.683784 3.492251 2.737540 1.818566 0.000000 4.592079 4.233052 2.418971 2.057415 2.186068 2.596516 1.100659 2.869390 3.475173 3.670531 2.755118 0.000000 4.438242 2.923795 3.761986 2.128960 2.208179 3.475303 1.108044 2.587487 2.996993 4.350928 3.758859 1.804971 0.000000 2.423313 2.964330 3.851977 4.052369 2.196885 3.518836 2.791878 1.100456 2.808874 3.851769 4.344695 3.355233 2.437346 0.000000 2.423356 4.366095 2.445386 4.164355 2.186933 2.785729 2.743343 1.098150 3.507709 3.230049 3.754787 2.685279 2.851561 1.824616 0.000000 4.203224 2.424630 4.047915 2.639712 2.196315 2.652867 2.891966 3.512570 1.099449 2.874445 2.456302 3.742050 3.515845 3.850477 4.354233 0.000000 2.742425 2.429403 4.138389 3.953669 2.199372 2.866755 3.528324 2.737319 1.099387 2.615993 3.314041 4.347469 3.893087 3.005320 3.758616 1.818451 0.000000 4.183628 6.130958 0.987879 4.526815 3.295586 2.029628 3.830415 3.697810 4.482080 2.373060 2.468226 3.278854 4.727805 4.766730 3.297479 4.653401 4.764520 0.000000 5.566573 2.659573 4.570547 0.992860 2.857282 3.729578 2.008724 4.069110 2.737595 4.540001 3.386888 2.863439 2.285306 4.097306 4.616816 2.488837 3.822562 5.354544 0.000000 C5H10Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.95829999999995 AuxInfo=1/0/N:8,9,6,7,5,1,2,3,4/E:(1,2)(3,4)(6,7)(8,9)/rA:19ClClOOCCCCCHHHHHHHHHH/rB:;;;;s3s5;s4s5;s1s5;s2s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.2404470 0.9022990 0.5973392 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= 3403 NPrTT= 16148 LenC2= 3197 LenP2D= 10845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1266.31908137884 -1266.32413651467 -0.005055135831 -1266.47360835603 -0.149471841358 -1266.47399682843 -0.000388472405 -1266.47983118647 -0.005834358042 -1266.47995383392 -0.000122647445 -1266.47997430103 -0.000020467109 -1266.48002535653 -0.000051055507 -1266.48002548323 -0.000000126702 -1266.48002556559 -0.000000082351 -1266.48002566080 -0.000000095212 -1266.48002566173 -0.000000000934 -1266.48002566181 -0.000000000075 -1266.48002566179 0.000000000011 -1266.48002566180 -0.000000000006 -1266.48002566 15 1.262230724615e+03 -4.319912604692e+03 1.129962198026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33052110. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.08D-15 1.67D-09 XBig12= 9.20D+01 3.10D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.08D-15 1.67D-09 XBig12= 1.07D+01 5.86D-01. 57 vectors produced by pass 2 Test12= 6.08D-15 1.67D-09 XBig12= 6.46D-02 3.99D-02. 57 vectors produced by pass 3 Test12= 6.08D-15 1.67D-09 XBig12= 5.47D-05 6.39D-04. 32 vectors produced by pass 4 Test12= 6.08D-15 1.67D-09 XBig12= 3.87D-09 1.11D-05. 3 vectors produced by pass 5 Test12= 6.08D-15 1.67D-09 XBig12= 4.21D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.349 -1.397 79.341 -6.616 0.081 65.957 142.185 -0.692 126.587 -17.264 -0.516 109.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458.200S Thu Jun 8 08:23:23 2017 -100.70359 -100.68971 -18.77610 -18.76829 -9.96831 -9.96205 -9.95855 -9.95367 -9.94825 -9.18220 -9.16841 -7.00752 -6.99462 -6.99435 -6.99389 -6.98088 -6.98031 -0.94420 -0.93551 -0.80230 -0.76613 -0.72690 -0.64073 -0.61944 -0.60737 -0.50885 -0.47911 -0.46229 -0.45632 -0.43419 -0.41059 -0.38757 -0.37319 -0.36455 -0.35279 -0.34367 -0.33344 -0.29923 -0.28928 -0.27145 -0.26717 -0.25789 -0.25361 -0.23442 -0.22942 -0.04833 -0.03477 0.02817 0.04063 0.09033 0.09747 0.10544 0.12192 0.12777 0.13814 0.14302 0.15822 0.16361 0.16717 0.17362 0.19062 0.21093 0.21560 0.24887 0.27707 0.30658 0.32044 0.33297 0.35919 0.36305 0.36891 0.38480 0.40218 0.40904 0.41801 0.47461 0.49834 0.53107 0.58787 0.60570 0.64042 0.64813 0.67547 0.68881 0.72505 0.73102 0.74603 0.78851 0.79257 0.82606 0.86097 0.88042 0.91001 0.94831 0.95777 1.00052 1.00752 1.04728 1.07926 1.12083 1.13440 1.16236 1.17637 1.21869 1.22670 1.25483 1.28982 1.64197 1.68924 5.89521 5.90387 5.91378 5.91895 5.93043 5.94109 8.68683 8.70272 22.41304 22.56627 22.58066 22.58692 22.64530 41.46720 41.48893 217.56651 217.57585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O C C C C C H H H H H H H H H H -0.084674 -0.076017 -0.467965 -0.431459 0.348200 -0.358990 -0.413063 -0.629341 -0.690273 0.215526 0.227419 0.269684 0.213966 0.274576 0.305795 0.291642 0.294794 0.360034 0.350145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl O O C C C C C -0.084674 -0.076017 -0.107931 -0.081314 0.348200 0.083955 0.070587 -0.048970 -0.103837 0.00000 -2.35908125e-01 4.56929577e-01 4.75310555e-01 8.93491396e+01 -1.39717841e+00 7.93410697e+01 -6.61633778e+00 8.12077503e-02 6.59574678e+01 -22.5027 0.0029 0.0032 0.0035 2.2958 8.9426 64.2490 100.0431 107.3884 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 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 64.1644 100.0322 107.3708 129.0535 148.0005 184.4822 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