Gaussian 09 GINC-KIMIK2023 CBGUSER 000081148 EM64L-G09RevD.01 11-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 171.55939999999998 0 1 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22717.inp" -scrdir="/scratch/" chk=000081148.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 000081148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 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 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 6 4 5 6 13 5 14 15 16 17 7 8 9 10 18 11 19 12 20 12 21 1.7209 1.2328 1.4862 1.4864 1.5011 1.0851 1.5007 1.0831 1.0832 1.0835 1.0832 1.4544 1.3949 1.3948 1.395 1.0864 1.3949 1.0869 1.3948 1.087 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 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 4 4 5 5 6 3 3 5 5 14 3 3 4 4 16 2 2 3 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 13 6 13 13 14 15 14 15 15 16 17 16 17 17 3 7 7 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11 118.094 116.2992 118.133 118.0695 114.9401 119.2026 117.931 117.5352 117.6629 114.2383 117.8007 120.0062 117.7097 116.9943 114.0977 117.5286 124.9527 117.5182 119.9596 120.0441 119.9963 119.9987 121.8458 118.1458 120.0045 120.9148 119.0804 119.9994 119.2093 120.7908 120.0002 119.2038 120.796 119.9936 120.0054 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 13 6 6 13 13 4 4 5 5 13 13 14 14 15 15 2 2 3 3 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 15 14 15 16 17 16 17 2 7 2 7 2 7 16 17 16 17 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 10 1.5794 -144.3806 144.4235 -1.5366 144.3327 -2.5441 -1.4628 -148.3396 54.863 -124.8834 124.6935 -55.0529 -88.4707 91.783 -142.9333 -1.2009 -0.1825 141.5498 150.2744 -29.7757 -30.0 149.9499 179.9552 -1.206 0.0052 178.8441 -179.9543 -0.1372 -0.0044 179.8128 -0.0039 179.7418 -178.8853 0.8605 0.0022 179.9694 -179.8183 0.1489 179.9145 0.0017 0.1729 -179.7399 -179.9136 -0.0009 0.1197 -179.9675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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= 4465 NPrTT= 22433 LenC2= 4129 LenP2D= 14393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.75D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00133 0.01813 0.01922 0.02048 0.02107 0.02140 0.02156 0.02157 0.02168 0.02172 0.02217 0.02257 0.02862 0.03129 0.03237 0.03522 0.03885 0.07472 0.09558 0.10724 0.13279 0.15304 0.15416 0.15983 0.15995 0.16121 0.16309 0.20399 0.22009 0.22809 0.23966 0.24800 0.25021 0.25611 0.26140 0.28026 0.31464 0.32559 0.33511 0.35164 0.35169 0.35276 0.35302 0.35499 0.35600 0.35620 0.35759 0.36843 0.40167 0.42283 0.43952 0.46182 0.46425 0.48599 0.49167 0.88874 RFO step: Lambda=-2.76502476D-09. 1 2 0.00015753 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.43945 2.40601 2.94033 2.93571 2.82506 2.06212 2.86135 2.06601 2.06613 2.06607 2.06608 2.84582 2.68517 2.68820 2.66720 2.06726 2.65920 2.06875 2.66136 2.06659 2.66614 2.06670 2.04382 2.03007 2.04299 2.02816 2.06217 2.01052 2.03939 2.04540 2.08224 2.02495 2.03889 2.00903 2.08117 2.04395 2.02669 2.09360 2.09146 2.09812 2.15988 2.05148 2.07179 2.10953 2.11127 2.06235 2.11510 2.05860 2.10948 2.07276 2.10960 2.10083 2.06900 2.11232 2.10186 2.07651 2.07850 2.12817 -0.03269 -2.50060 2.54359 0.07568 2.49928 0.03105 -0.07225 -2.54049 -0.61824 2.52476 0.53908 -2.60111 3.09927 -0.04091 -2.59329 0.00008 0.00102 2.59439 3.06178 -0.07176 -0.08121 3.06842 -3.13433 -0.00149 -0.00087 3.13197 3.13792 -0.00192 0.00395 -3.13589 -0.00274 3.13843 -3.13583 0.00534 -0.00328 3.13890 3.13651 -0.00449 -3.13905 0.00347 0.00297 -3.13770 -3.14116 -0.00049 -0.00015 3.14051 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00011 0.00011 0.00010 0.00010 0.00012 0.00012 0.00001 -0.00001 0.00004 0.00002 0.00028 0.00025 0.00028 0.00025 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00006 0.00005 0.00004 0.00004 0.00003 -0.00013 -0.00011 -0.00012 -0.00010 -0.00009 -0.00007 0.00003 -0.00004 0.00001 -0.00006 -0.00003 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 0.00007 -0.00004 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00004 -0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00004 -0.00010 0.00006 0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00004 -0.00005 0.00005 -0.00004 0.00025 0.00023 0.00024 0.00021 -0.00008 -0.00006 -0.00005 -0.00003 0.00005 0.00004 0.00003 0.00001 0.00004 0.00004 0.00003 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 3.43946 2.40598 2.94031 2.93566 2.82509 2.06213 2.86136 2.06600 2.06613 2.06607 2.06609 2.84581 2.68517 2.68819 2.66720 2.06727 2.65921 2.06875 2.66137 2.06659 2.66614 2.06670 2.04378 2.03012 2.04298 2.02822 2.06213 2.01051 2.03938 2.04539 2.08221 2.02499 2.03893 2.00907 2.08117 2.04397 2.02663 2.09363 2.09146 2.09810 2.15986 2.05149 2.07181 2.10952 2.11126 2.06237 2.11510 2.05863 2.10946 2.07275 2.10960 2.10083 2.06900 2.11231 2.10187 2.07651 2.07850 2.12818 -0.03265 -2.50062 2.54355 0.07557 2.49935 0.03109 -0.07220 -2.54046 -0.61826 2.52475 0.53906 -2.60111 3.09931 -0.04086 -2.59325 0.00003 0.00107 2.59435 3.06204 -0.07154 -0.08098 3.06864 -3.13441 -0.00155 -0.00093 3.13194 3.13797 -0.00189 0.00397 -3.13588 -0.00270 3.13847 -3.13580 0.00537 -0.00327 3.13890 3.13653 -0.00448 -3.13904 0.00346 0.00298 -3.13771 -3.14120 -0.00051 -0.00018 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000515 0.000158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.529360e-09 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 1 2 3 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 6 4 5 6 13 5 14 15 16 17 7 8 9 10 18 11 19 12 20 12 21 1.8201 1.2732 1.556 1.5535 1.495 1.0912 1.5142 1.0933 1.0934 1.0933 1.0933 1.5059 1.4209 1.4225 1.4114 1.0939 1.4072 1.0947 1.4083 1.0936 1.4109 1.0937 -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 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 4 4 5 5 6 3 3 5 5 14 3 3 4 4 16 2 2 3 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 1 1 10 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 13 6 13 13 14 15 14 15 15 16 17 16 17 17 3 7 7 8 9 9 10 18 18 11 19 19 12 20 20 12 21 21 10 11 11 117.1025 116.3146 117.0546 116.2048 118.1538 115.1941 116.8484 117.193 119.3033 116.021 116.8197 115.109 119.2425 117.1099 116.1205 119.9545 119.8321 120.2134 123.7522 117.5413 118.7049 120.8674 120.9666 118.1642 121.1865 117.9493 120.8642 118.7601 120.8713 120.3686 118.5452 121.0268 120.4279 118.9754 119.0893 121.9353 -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 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 6 6 13 13 6 6 13 13 4 4 5 5 13 13 14 14 15 15 2 2 3 3 6 6 9 9 6 6 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 14 15 14 15 16 17 16 17 2 7 2 7 2 7 16 17 16 17 8 9 8 9 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 11 1 11 1 10 1 -1.8729 -143.2739 145.7368 4.3359 143.1983 1.7788 -4.1397 -145.5593 -35.4225 144.6581 30.8869 -149.0325 177.5754 -2.344 -148.5846 0.0047 0.0585 148.6479 175.4273 -4.1117 -4.6532 175.8078 -179.584 -0.0852 -0.05 179.4488 179.7893 -0.1103 0.2263 -179.6733 -0.157 179.8187 -179.6696 0.3062 -0.1879 179.8459 179.7088 -0.2574 -179.8541 0.1987 0.17 -179.7771 -179.9752 -0.0282 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747909 0.000000 6.789704 2.341767 0.000000 7.886796 2.990258 1.486222 0.000000 6.806465 3.496751 1.486372 1.500668 0.000000 5.965026 1.232831 1.501109 2.561915 2.562566 0.000000 4.510633 2.385283 2.527053 3.683889 3.115189 1.454393 0.000000 3.999905 3.573028 2.921924 4.222013 3.263542 2.467242 1.394906 0.000000 3.999951 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|20 H 1S|2S|21 H 1S|2S 0.74382 1.22404 0.97440 1.00986 1.08915 0.92236 1.78399 1.80258 1.80233 0.22818 0.22699 0.22737 0.69220 0.92522 0.91799 0.53656 0.93154 0.95006 1.13249 0.85917 0.97610 0.85234 1.30886 1.13332 0.94278 0.39648 0.23636 0.33409 1.17411 0.81419 0.73438 0.51172 0.90905 0.90650 0.89524 0.09757 0.08548 0.10196 1.17416 0.81434 0.73369 0.58929 0.87707 0.92396 0.90999 0.13756 0.17741 0.19346 1.17415 0.81438 0.73271 0.57435 0.90868 0.90146 0.90543 0.16709 0.16673 0.16868 1.17454 0.81373 0.79315 0.34536 0.94051 0.88664 0.67963 0.07194 0.07614 0.19729 1.17427 0.81386 0.75926 0.38676 0.92127 0.90485 0.82688 -0.08813 -0.19200 0.10596 1.17436 0.81396 0.75670 0.54001 0.93058 0.89592 0.80240 0.05121 0.13538 0.23039 1.17437 0.81397 0.75652 0.54162 0.91845 0.90977 0.79747 0.07423 0.19199 0.20463 1.17434 0.81403 0.75197 0.50708 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0.000000 7.061090 2.399315 0.000000 8.413271 2.950967 1.555956 0.000000 8.446319 2.926031 1.553509 1.514163 0.000000 6.142377 1.273203 1.494958 2.602951 2.600184 0.000000 4.638168 2.407601 2.601653 3.914607 3.931063 1.505943 0.000000 4.101494 3.714147 3.051362 4.440045 4.503323 2.581611 1.420932 0.000000 4.098762 2.802746 3.874689 5.057761 5.041555 2.504510 1.422533 2.446289 0.000000 2.789189 4.870129 4.462289 5.837374 5.897451 3.867856 2.463546 1.411424 2.828540 0.000000 2.792863 4.209455 5.063653 6.321692 6.318392 3.815180 2.465142 2.834006 1.407191 2.464950 0.000000 1.820081 5.042747 5.274920 6.625224 6.654752 4.322501 2.818089 2.426584 2.422421 1.408333 1.410861 0.000000 6.785920 3.355948 1.091227 2.262108 2.258613 2.228259 2.788758 2.690208 4.195123 4.044741 5.175624 5.090088 0.000000 8.608840 2.644072 2.250455 1.093286 2.236286 2.724184 4.092011 4.859336 5.011461 6.209991 6.329048 6.816833 3.132158 0.000000 8.920520 3.995110 2.270033 1.093350 2.260228 3.501575 4.637287 4.895340 5.874070 6.253440 7.050131 7.187717 2.534567 1.854585 0.000000 8.974592 3.964054 2.267462 2.259522 1.093317 3.498584 4.661715 4.993780 5.851020 6.349753 7.045937 7.235009 2.529650 3.151323 2.583379 0.000000 8.662236 2.596678 2.247269 2.235360 1.093323 2.719164 4.117732 4.954892 4.983822 6.303395 6.323223 6.864202 3.127945 2.512010 3.151320 1.855593 0.000000 4.944733 4.095143 2.729484 4.048470 4.149511 2.837950 2.194399 1.093946 3.448258 2.155549 3.927698 3.409348 2.021388 4.667190 4.301508 4.463479 4.812189 0.000000 4.974136 2.423361 4.146622 5.128006 5.080733 2.657590 2.163751 3.428311 1.094733 3.922998 2.181557 3.425434 4.706893 4.891030 6.056480 5.988797 4.807837 4.343338 0.000000 2.915997 5.848708 5.118921 6.464029 6.544753 4.762169 3.457866 2.184505 3.922064 1.093593 3.451643 2.176378 4.503313 6.940953 6.732484 6.865118 7.065389 2.489039 5.016569 0.000000 2.922250 4.860705 6.025639 7.223271 7.204205 4.686643 3.459910 3.927598 2.182373 3.451715 1.093650 2.179335 6.218727 7.128633 8.001822 7.973298 7.096143 5.021193 2.532509 4.348194 0.000000 2.8166258 0.3307372 0.3032175 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= 142 142 142 142 142 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 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 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= 4465 NPrTT= 22433 LenC2= 4086 LenP2D= 14057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.740027550995 -920.504692308650 0.235335242345 -920.803765655742 -0.299073347092 -920.942206026036 -0.138440370294 -920.985089706195 -0.042883680159 -920.990438441804 -0.005348735609 -920.991862997175 -0.001424555371 -920.992059114475 -0.000196117299 -920.992073386546 -0.000014272071 -920.992074440967 -0.000001054421 -920.992031929826 0.000042511140 -920.992032108470 -0.000000178644 -920.992032016326 0.000000092144 -920.992032221809 -0.000000205483 -920.992032225146 -0.000000003337 -920.992032225220 -0.000000000074 -920.992032225257 -0.000000000037 -920.992032225262 -0.000000000005 -920.992032225 18 9.183455513393e+02 -3.601593508175e+03 1.044596807612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58598601e-02 -1.01300795e+00 1.16341029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.042917156 -0.009020967 0.004422926 0.006869608 0.051544221 0.001093492 -0.015826209 0.007088800 -0.019112471 0.028560141 0.005834150 0.011226354 -0.004856305 -0.030798684 0.014894283 0.017090665 -0.028113977 -0.007634271 0.001005013 0.003155356 0.000231989 -0.006360011 -0.011504006 -0.004247857 -0.007693375 0.009770109 0.004314039 -0.000834135 -0.012075481 -0.007801545 -0.003811614 0.011994057 0.007612054 0.026779607 0.005606899 -0.002641258 -0.000127248 -0.002437610 -0.007822026 0.001179583 0.006915858 0.002507870 0.007093879 -0.000657979 -0.001639690 -0.000142330 -0.008189973 0.000708412 -0.007179231 0.001126679 0.003353336 0.005341680 -0.002326541 -0.000549084 0.004745133 0.003882901 0.000211037 -0.004049276 -0.003808828 -0.001564818 -0.004868418 0.002015016 0.002437229 0.051544221 0.012986923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -921.017709380459 -921.018229892911 -0.000520512453 -921.018231784203 -0.000001891292 -921.018231619306 0.000000164897 -921.018312055898 -0.000080436592 -921.018311536596 0.000000519302 -921.018312205972 -0.000000669376 -921.018312214760 -0.000000008788 -921.018312219438 -0.000000004679 -921.018312219672 -0.000000000233 -921.018312219702 -0.000000000030 -921.018312219714 -0.000000000013 -921.018312220 12 9.174011057047e+02 -3.554440320863e+03 1.021676067394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -100.714452 -18.752635 -9.994227 -9.984211 -9.937010 -9.935466 -9.935264 -9.933399 -9.928238 -9.926435 -9.916876 -9.915894 -9.193466 -7.019193 -7.005637 -7.005043 -0.948751 -0.823648 -0.794585 -0.775764 -0.704740 -0.695767 -0.614497 -0.577360 -0.554016 -0.548459 -0.503483 -0.482468 -0.445676 -0.442549 -0.427159 -0.406915 -0.400232 -0.387594 -0.377530 -0.352799 -0.351095 -0.343215 -0.328808 -0.323264 -0.296756 -0.281009 -0.278136 -0.262922 -0.252483 -0.234206 -0.209873 -0.102494 -0.062736 -0.023954 -0.020027 0.073366 0.075126 0.085775 0.087932 0.099716 0.116140 0.120637 0.136166 0.145688 0.155606 0.162360 0.187048 0.201209 0.210367 0.215982 0.226331 0.248993 0.251449 0.260848 0.269462 0.275636 0.277978 0.287984 0.301001 0.307970 0.321943 0.323452 0.336886 0.343883 0.353782 0.361779 0.368734 0.372395 0.381011 0.389776 0.397403 0.402013 0.419910 0.421601 0.434113 0.456630 0.477925 0.491244 0.501466 0.508791 0.541986 0.547483 0.594088 0.606061 0.623261 0.659033 0.678333 0.686195 0.702436 0.750430 0.767344 0.777882 0.822429 0.879476 0.887246 0.903584 0.917586 0.947391 0.954890 0.968155 1.020914 1.041236 1.083258 1.106688 1.111511 1.135089 1.154454 1.194655 1.224526 1.235756 1.295482 1.382978 1.438754 1.673878 5.863592 5.895783 5.898405 8.796912 22.259405 22.456529 22.518839 22.548409 22.562429 22.600118 22.625913 22.662703 22.681311 22.755765 41.549178 217.698732 137.016879 29.117236 15.956220 15.956543 15.954394 15.954452 15.953935 15.954552 15.954369 15.955558 15.957528 15.957301 21.398089 20.479089 20.497391 20.497724 2.579657 1.898284 1.523462 2.244536 1.627701 2.010801 1.729088 1.539663 1.602176 1.334799 1.293949 1.162024 1.516024 1.404009 1.324921 1.433368 1.232856 1.794282 1.133056 1.312142 1.589267 1.827357 1.138304 1.601633 1.790962 1.677453 2.020648 1.507356 1.191638 1.767950 2.329927 1.789472 1.392143 2.663499 1.810091 1.251083 1.624039 1.111735 1.136413 1.230910 1.607173 1.389154 1.331514 1.313797 1.410291 1.248825 1.103525 1.103202 1.313090 1.039340 1.326680 1.301730 1.969730 1.604111 1.560695 0.926187 1.342799 1.272977 1.243365 1.359839 2.014958 1.320573 1.481973 1.850405 1.510038 1.825720 1.868453 1.468358 1.961002 2.340199 1.963341 2.168900 2.244791 2.167407 2.330430 2.651044 1.624766 1.628183 2.639775 2.808370 1.593275 2.275745 2.867338 2.584749 2.829019 2.297774 3.205737 2.394976 2.477813 2.441874 2.740154 2.773431 2.512160 2.700112 2.823427 2.994683 2.823930 2.966315 2.984310 2.938871 3.057810 2.968288 3.287694 3.071464 2.741225 2.839516 2.489112 2.651780 2.811744 2.808131 2.734343 2.775163 2.960144 5.166121 16.518803 16.515069 16.580507 34.860777 57.413354 57.415871 57.414979 57.407647 57.402553 57.378778 57.391537 57.385043 57.397574 57.381566 105.844342 561.921285 9.174011057047D+02 PT2134.200S 2017-06-11T15:08:18.000+02:00 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 O C C C C C C C C C C H H H H H H H H H 0.011361 -0.171985 -0.230203 -0.530926 -0.513653 0.021061 0.387005 -0.330918 -0.383017 -0.209710 -0.197965 -0.172783 0.271624 0.250161 0.253007 0.243616 0.248577 0.259006 0.277118 0.258660 0.259963 0.00000 -9.93547 -9.93526 -9.93340 -9.92824 -9.92643 -9.91688 -9.91589 -9.19347 -7.01919 -7.00564 -7.00504 -0.94875 -0.82365 -0.79459 -0.77576 -0.70474 -0.69577 -0.61450 -0.57736 -0.55402 -0.54846 -0.50348 -0.48247 -0.44568 -0.44255 -0.42716 -0.40692 -0.40023 -0.38759 -0.37753 -0.35280 -0.35109 -0.34321 -0.32881 -0.32326 -0.29676 -0.28101 -0.27814 -0.26292 -0.25248 -0.23421 -0.20987 -0.10249 -0.06274 -0.02395 -0.02003 0.07337 0.07513 0.08578 0.08793 0.09972 0.11614 0.12064 0.13617 0.14569 0.15561 0.16236 0.18705 0.20121 0.21037 0.21598 0.22633 0.24899 0.25145 0.26085 0.26946 0.27564 0.27798 0.28798 0.30100 0.30797 0.32194 0.32345 0.33689 0.34388 0.35378 0.36178 0.36873 0.37240 0.38101 0.38978 0.39740 0.40201 0.41991 0.42160 0.43411 0.45663 0.47793 0.49124 0.50147 0.50879 0.54199 0.54748 0.59409 0.60606 0.62326 0.65903 0.67833 0.68619 0.70244 0.75043 0.76734 0.77788 0.82243 0.87948 0.88725 0.90358 0.91759 0.94739 0.95489 0.96815 1.02091 1.04124 1.08326 1.10669 1.11151 1.13509 1.15445 1.19466 1.22453 1.23576 1.29548 1.38298 1.43875 1.67388 5.86359 5.89578 5.89840 8.79691 22.25941 22.45653 22.51884 22.54841 22.56243 22.60012 22.62591 22.66270 22.68131 22.75577 41.54918 217.69873 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 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 -100.71445 -18.75263 -9.99423 -9.98421 -9.93701 -9.93547 -9.93526 -9.93340 -9.92824 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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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|20 H 1S|2S|21 H 1S|2S 0.74384 1.22402 0.97465 1.01029 1.08932 0.92827 1.78270 1.80311 1.80166 0.22882 0.22736 0.22771 0.66862 0.92702 0.90607 0.57728 0.96901 0.95388 1.13253 0.85917 0.97419 0.86714 1.28746 1.08314 0.99634 0.42442 0.29013 0.32716 1.17421 0.81414 0.73100 0.58500 0.83380 0.91862 0.91183 0.02110 0.17735 0.16658 1.17427 0.81435 0.73859 0.59768 0.82441 0.94938 0.89038 0.12185 0.22240 0.14156 1.17427 0.81435 0.73793 0.60037 0.84426 0.94381 0.87782 0.13919 0.21939 0.12181 1.17463 0.81379 0.79291 0.35017 0.91192 0.83168 0.72104 0.02371 0.07897 0.14717 1.17438 0.81387 0.75511 0.45649 0.89859 0.87749 0.82502 -0.08873 -0.11014 0.06914 1.17440 0.81399 0.75474 0.55881 0.91687 0.88207 0.80639 0.07747 0.16598 0.18209 1.17441 0.81400 0.75680 0.55980 0.91188 0.88465 0.80458 0.05317 0.17022 0.20843 1.17437 0.81406 0.75211 0.52611 0.90856 0.88040 0.83021 0.01109 0.11846 0.20661 1.17438 0.81407 0.75301 0.53411 0.92529 0.88032 0.81287 0.04925 0.12571 0.14968 1.17454 0.81395 0.75560 0.63924 0.75710 0.91563 0.84969 -0.03125 0.06613 0.16029 0.51962 0.24490 0.50907 0.22320 0.51337 0.24097 0.51338 0.24134 0.50858 0.22249 0.51683 0.25510 0.50781 0.20588 0.51113 0.23047 0.51082 0.22849 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 O C C C C C C C C C C H H H H H H H H H -0.043643 -0.241670 -0.333629 -0.474864 -0.473187 0.154010 0.328776 -0.332800 -0.337951 -0.221993 -0.218693 -0.100927 0.235480 0.267728 0.245666 0.245284 0.268934 0.228068 0.286316 0.258405 0.260688 0.00000 3.09201263e-01 -9.46711179e-01 -4.65690800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7859 -2.4063 -1.1837 2.7945 -80.5584 -72.9383 -78.2464 -6.8012 -4.1921 2.2837 -3.3107 4.3094 -0.9987 -6.8012 -4.1921 2.2837 138.7474 2.7821 -1.5364 27.6690 -8.0397 -1.9292 33.1902 -2.7489 -4.1053 -12.8811 -3880.2578 -417.4198 -339.8862 156.7086 -324.5294 162.0656 -37.2081 -276.2743 -48.7859 -663.7452 -678.5529 -123.1957 -6.3309 -101.7355 58.2639 0 -921.0183122 5.297E-9 7.24E-6 -2.4614491,3.2039527,-0.7425036,-5.0564973,-3.1167512,1.6978672 C01 [X(C10H9Cl1O1)] 0.3092013 -0.9467112 -0.4656908 @ 0.000001218 -0.000002570 0.000004516 -0.000009576 -0.000011020 -0.000009319 0.000029134 -0.000016458 0.000002383 -0.000004888 0.000003904 -0.000009541 -0.000018469 0.000013590 -0.000014790 0.000003126 0.000020304 0.000008425 -0.000003888 0.000003345 0.000002854 -0.000001025 -0.000003051 0.000000353 0.000005684 -0.000002521 -0.000001505 0.000002628 -0.000002384 0.000003753 -0.000001712 -0.000000400 0.000001011 -0.000004155 0.000001501 0.000001460 -0.000011979 0.000000363 -0.000002729 -0.000002659 -0.000001110 0.000000874 0.000000062 -0.000001146 -0.000000576 0.000005125 0.000001232 0.000003357 0.000006542 -0.000002857 0.000004635 0.000005540 -0.000001910 -0.000000531 -0.000000810 0.000003314 -0.000000086 -0.000000518 -0.000002495 0.000003527 0.000000620 0.000000368 0.000001928 171.55939999999998 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000081148 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16965.inp" -scrdir="/scratch/" chk=000081148-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 000081148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000108 0.000036 0.094677 0.037777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.3448308388 146 336 146 47 47 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 0 171.55939999999998 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.823361 0.000000 7.061090 2.399315 0.000000 8.413271 2.950967 1.555956 0.000000 8.446318 2.926031 1.553509 1.514163 0.000000 6.142377 1.273203 1.494959 2.602952 2.600184 0.000000 4.638168 2.407600 2.601652 3.914607 3.931062 1.505943 0.000000 4.101493 3.714147 3.051362 4.440046 4.503323 2.581611 1.420933 0.000000 4.098762 2.802746 3.874690 5.057762 5.041555 2.504510 1.422534 2.446289 0.000000 2.789189 4.870129 4.462289 5.837375 5.897451 3.867855 2.463546 1.411424 2.828540 0.000000 2.792863 4.209454 5.063653 6.321693 6.318392 3.815180 2.465142 2.834006 1.407190 2.464950 0.000000 1.820081 5.042747 5.274920 6.625224 6.654752 4.322500 2.818089 2.426584 2.422421 1.408333 1.410861 0.000000 6.785920 3.355948 1.091227 2.262108 2.258612 2.228260 2.788758 2.690208 4.195124 4.044741 5.175625 5.090088 0.000000 8.608840 2.644072 2.250455 1.093287 2.236286 2.724183 4.092010 4.859336 5.011460 6.209990 6.329047 6.816833 3.132159 0.000000 8.920519 3.995110 2.270033 1.093350 2.260227 3.501575 4.637287 4.895340 5.874070 6.253439 7.050131 7.187717 2.534567 1.854585 0.000000 8.974592 3.964054 2.267462 2.259521 1.093316 3.498584 4.661715 4.993780 5.851020 6.349753 7.045937 7.235009 2.529649 3.151322 2.583378 0.000000 8.662236 2.596678 2.247269 2.235360 1.093323 2.719164 4.117732 4.954892 4.983822 6.303395 6.323223 6.864202 3.127945 2.512009 3.151320 1.855593 0.000000 4.944733 4.095143 2.729483 4.048470 4.149510 2.837950 2.194400 1.093946 3.448259 2.155549 3.927698 3.409349 2.021387 4.667189 4.301508 4.463478 4.812188 0.000000 4.974136 2.423361 4.146623 5.128007 5.080733 2.657590 2.163751 3.428311 1.094732 3.922998 2.181556 3.425433 4.706893 4.891030 6.056480 5.988796 4.807837 4.343338 0.000000 2.915997 5.848707 5.118921 6.464030 6.544753 4.762168 3.457866 2.184505 3.922064 1.093593 3.451643 2.176378 4.503313 6.940953 6.732484 6.865118 7.065389 2.489040 5.016569 0.000000 2.922250 4.860705 6.025640 7.223272 7.204205 4.686642 3.459911 3.927598 2.182373 3.451715 1.093650 2.179335 6.218728 7.128633 8.001822 7.973298 7.096144 5.021193 2.532508 4.348194 0.000000 C10H9ClO 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 0 171.55939999999998 AuxInfo=1/0/N:4,5,8,9,10,11,3,7,12,6,1,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:21ClO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s3s4;s2s3;s6;s7;s7;s8;s9;s1s10s11;s3;s4;s4;s5;s5;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.8166253 0.3307372 0.3032175 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= 4465 NPrTT= 22433 LenC2= 4086 LenP2D= 14057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.59D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.792801423353 -920.047298341894 0.745503081459 -920.719311699545 -0.672013357651 -920.979284506786 -0.259972807241 -920.998356193582 -0.019071686797 -921.015840042729 -0.017483849146 -921.017664989184 -0.001824946455 -921.018120097147 -0.000455107963 -921.018159732503 -0.000039635356 -921.018162907571 -0.000003175068 -921.018289187950 -0.000126280379 -921.018288899990 0.000000287961 -921.018289350001 -0.000000450011 -921.018289486920 -0.000000136919 -921.018289542153 -0.000000055233 -921.018289544064 -0.000000001911 -921.018289544109 -0.000000000045 -921.018289544111 -0.000000000002 -921.018289544131 -0.000000000020 -921.018289544 19 9.174012942936e+02 -3.554440694198e+03 1.021676279521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177097. 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= 10731 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= 7.05D-15 1.52D-09 XBig12= 4.19D+02 1.56D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 8.92D+01 2.51D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 6.32D-01 1.98D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 6.69D-04 4.11D-03. 47 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.13D-07 3.64D-05. 8 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 7.24D-12 3.40D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.14D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.725 1.076 109.041 -0.270 0.397 60.668 340.769 20.841 239.369 -1.604 -0.014 93.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT718.100S 2017-06-11T15:11:35.000+02:00 -100.71446 -18.75263 -9.99422 -9.98421 -9.93700 -9.93546 -9.93525 -9.93339 -9.92823 -9.92643 -9.91688 -9.91589 -9.19347 -7.01920 -7.00564 -7.00505 -0.94875 -0.82364 -0.79459 -0.77576 -0.70474 -0.69576 -0.61450 -0.57736 -0.55401 -0.54846 -0.50348 -0.48247 -0.44567 -0.44255 -0.42716 -0.40691 -0.40023 -0.38759 -0.37752 -0.35279 -0.35109 -0.34321 -0.32881 -0.32326 -0.29675 -0.28101 -0.27813 -0.26292 -0.25248 -0.23421 -0.20987 -0.10249 -0.06273 -0.02395 -0.02002 0.07337 0.07512 0.08575 0.08794 0.09973 0.11614 0.12063 0.13617 0.14569 0.15562 0.16238 0.18705 0.20125 0.21037 0.21597 0.22634 0.24905 0.25147 0.26086 0.26946 0.27564 0.27799 0.28798 0.30103 0.30799 0.32194 0.32349 0.33694 0.34390 0.35375 0.36176 0.36876 0.37242 0.38106 0.38979 0.39743 0.40205 0.41989 0.42161 0.43414 0.45667 0.47794 0.49126 0.50147 0.50879 0.54202 0.54750 0.59410 0.60606 0.62325 0.65906 0.67830 0.68620 0.70244 0.75044 0.76737 0.77791 0.82243 0.87947 0.88724 0.90359 0.91760 0.94740 0.95493 0.96816 1.02091 1.04125 1.08326 1.10670 1.11152 1.13509 1.15446 1.19465 1.22454 1.23575 1.29550 1.38299 1.43876 1.67390 5.86357 5.89581 5.89842 8.79691 22.25941 22.45653 22.51884 22.54841 22.56244 22.60012 22.62591 22.66271 22.68132 22.75577 41.54919 217.69873 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 O C C C C C C C C C C H H H H H H H H H -0.043661 -0.241712 -0.333549 -0.474963 -0.473156 0.154093 0.328875 -0.332956 -0.337973 -0.221874 -0.218829 -0.100954 0.235502 0.267749 0.245683 0.245253 0.268944 0.228099 0.286336 0.258363 0.260732 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.043661 -0.241712 -0.098047 0.038468 0.041041 0.154093 0.328875 -0.104857 -0.051638 0.036489 0.041903 -0.100954 0.00000 3.26950009e-01 -1.04811412e+00 5.73762283e-02 1.98724569e+02 1.07611789e+00 1.09040730e+02 -2.70281046e-01 3.97201371e-01 6.06677537e+01 -14.9069 -6.2413 -2.5028 -0.0021 0.0010 0.0012 11.0501 39.4198 92.7223 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 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