Gaussian 09 GINC-KIMIK2068 CBGUSER 000227739 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.9137999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24534.inp" -scrdir="/scratch/" chk=000227739.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 6 7 7 7 8 8 9 10 12 13 13 15 15 15 16 16 16 9 10 12 14 8 11 11 11 15 16 9 10 12 13 14 14 17 18 19 20 21 22 23 1.6996 1.7029 1.7027 1.7103 1.3806 1.4275 1.2053 1.394 1.486 1.4828 1.4054 1.4062 1.4007 1.3963 1.4036 1.3987 1.0938 1.1018 1.108 1.1039 1.1022 1.1028 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 8 11 11 15 5 5 9 1 1 8 2 2 8 5 5 6 3 3 9 10 10 14 4 4 12 7 7 7 18 18 19 7 7 7 21 21 22 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 15 16 16 9 10 10 8 12 12 8 13 13 6 7 7 9 14 14 14 17 17 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 118.5062 115.6608 119.4696 115.4653 116.6962 122.4631 120.6493 119.6349 121.2127 119.1508 118.9326 120.8685 120.1984 121.9494 108.4813 129.4123 120.0587 120.2313 119.7092 118.9667 120.4468 120.5864 119.3634 119.3172 121.3194 112.9921 110.2112 108.6794 108.2726 108.9393 107.601 113.0825 109.2358 109.6802 109.0008 107.8985 107.8021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 5 5 10 10 5 5 9 9 1 1 8 8 2 2 8 8 3 3 9 9 10 10 17 17 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 10 6 7 5 6 5 6 18 19 20 18 19 20 21 22 23 21 22 23 1 12 1 12 2 13 2 13 3 14 3 14 14 17 14 17 4 13 4 13 4 12 4 12 -127.453 57.5494 11.1286 -164.7153 -158.4179 26.1475 -13.3958 171.1695 89.206 -32.0695 -149.7544 -57.2349 -178.5104 63.8047 -77.1777 161.2516 43.3018 67.9097 -53.661 -171.6108 4.9493 -174.5855 -179.9564 0.5087 -4.6994 175.028 -179.5042 0.2233 -0.0505 179.6223 179.4768 -0.8505 179.122 -0.8092 -0.6001 179.4686 0.0938 -179.8489 -179.5783 0.479 -179.6898 0.2529 0.2413 -179.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 8001 NPrTT= 38579 LenC2= 6728 LenP2D= 20852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.65D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00125 0.00824 0.01245 0.01781 0.01857 0.02000 0.02043 0.02057 0.02072 0.02078 0.02103 0.02123 0.02221 0.02519 0.06524 0.07301 0.07337 0.07375 0.07455 0.15526 0.15649 0.15970 0.16005 0.16033 0.16065 0.16254 0.19766 0.23234 0.24172 0.24709 0.24989 0.24995 0.25003 0.25046 0.25100 0.25457 0.25816 0.27148 0.27641 0.32433 0.32844 0.33242 0.33344 0.33397 0.33464 0.33843 0.34380 0.34498 0.34906 0.35507 0.35862 0.38575 0.39741 0.41954 0.42731 0.45290 0.45838 0.46704 0.49768 0.51855 0.52796 0.99366 RFO step: Lambda=-2.78257588D-07. 1 2 3 0.00132347 0.00000185 0.00000000 0.00000135 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.39887 3.41170 3.39624 3.41313 2.64440 2.75600 2.36331 2.58671 2.78473 2.78242 2.67698 2.66837 2.67268 2.65524 2.67272 2.66085 2.06401 2.09060 2.07831 2.09068 2.09144 2.09144 2.07263 2.03150 2.06518 2.17704 2.04097 2.10473 2.10531 2.07131 2.06254 2.11003 2.11061 2.08224 2.08164 2.11931 2.12817 1.91813 2.23687 2.10268 2.10703 2.07348 2.07677 2.10637 2.10004 2.10815 2.06015 2.11489 1.92389 1.90471 1.92536 1.90587 1.89779 1.90603 1.92116 1.91996 1.92200 1.89350 1.90350 1.90332 -1.52427 1.68338 -0.02766 3.11694 3.13993 0.00158 -0.00104 -3.13939 2.10242 0.00941 -2.08469 -1.03974 -3.13275 1.05634 -2.09091 2.10666 0.00837 1.05129 -1.03433 -3.13262 0.06491 -3.07382 -3.14146 0.00300 -0.06974 3.07345 3.13666 -0.00334 0.00068 -3.13990 3.13934 -0.00125 -3.13810 -0.00040 0.00190 3.13960 0.00154 -3.14082 -3.14106 -0.00024 3.14076 -0.00008 0.00305 -3.13779 0.00000 -0.00007 -0.00003 -0.00001 0.00007 0.00029 -0.00011 -0.00006 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00016 -0.00023 -0.00015 0.00006 0.00040 -0.00004 -0.00005 -0.00008 -0.00005 0.00001 -0.00002 0.00015 -0.00001 0.00005 0.00005 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 -0.00006 -0.00031 0.00001 0.00017 -0.00019 0.00009 -0.00019 0.00011 0.00003 -0.00001 -0.00002 -0.00006 0.00018 -0.00012 -0.00010 -0.00001 0.00011 0.00004 0.00003 -0.00006 0.00011 0.00000 -0.00010 -0.00002 0.00003 -0.00001 -0.00005 0.00010 0.00008 -0.00007 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00005 0.00000 0.00010 0.00130 0.00114 -0.00080 -0.00095 -0.00035 -0.00052 0.00035 0.00018 0.00084 0.00089 0.00082 0.00019 0.00025 0.00017 -0.00167 -0.00158 -0.00169 -0.00098 -0.00088 -0.00100 0.00036 0.00014 0.00051 0.00029 -0.00040 -0.00021 -0.00056 -0.00037 -0.00012 -0.00024 0.00010 -0.00001 0.00036 0.00027 0.00017 0.00008 -0.00016 -0.00031 -0.00004 -0.00019 -0.00003 0.00011 0.00006 0.00020 0.00007 -0.00012 0.00001 0.00006 0.00016 0.00061 -0.00008 -0.00013 0.00007 0.00015 -0.00004 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00005 -0.00003 -0.00003 0.00001 -0.00030 -0.00016 0.00005 0.00010 0.00005 -0.00007 0.00001 0.00003 -0.00005 0.00002 0.00004 0.00001 -0.00004 -0.00006 -0.00010 0.00015 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00006 -0.00003 0.00001 0.00002 -0.00009 0.00004 -0.00015 0.00000 0.00020 0.00000 -0.00019 0.00016 -0.00006 0.00003 0.00006 0.00001 0.00021 0.00050 -0.00068 -0.00040 -0.00030 0.00000 -0.00086 -0.00056 -0.00080 -0.00077 -0.00071 -0.00029 -0.00026 -0.00019 -0.00180 -0.00181 -0.00189 -0.00235 -0.00236 -0.00244 -0.00038 0.00015 -0.00066 -0.00013 0.00015 -0.00030 0.00043 -0.00002 0.00005 0.00072 -0.00049 0.00017 -0.00032 -0.00018 0.00013 0.00027 0.00017 0.00060 -0.00049 -0.00006 0.00033 -0.00009 0.00019 -0.00023 -0.00009 -0.00028 -0.00021 -0.00009 0.00022 0.00100 -0.00012 -0.00018 -0.00001 0.00010 -0.00003 0.00003 0.00014 -0.00003 0.00001 0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00061 -0.00014 0.00023 -0.00009 0.00014 -0.00026 0.00012 0.00006 -0.00006 0.00000 -0.00002 0.00018 -0.00016 -0.00016 -0.00010 0.00026 0.00006 0.00003 -0.00009 0.00012 0.00004 -0.00016 -0.00005 0.00004 0.00001 -0.00014 0.00014 -0.00006 -0.00007 0.00017 -0.00003 -0.00023 0.00015 -0.00006 -0.00003 0.00006 0.00011 0.00150 0.00163 -0.00148 -0.00135 -0.00065 -0.00052 -0.00051 -0.00037 0.00003 0.00012 0.00011 -0.00010 -0.00001 -0.00002 -0.00347 -0.00339 -0.00358 -0.00333 -0.00325 -0.00344 -0.00001 0.00029 -0.00015 0.00015 -0.00025 -0.00051 -0.00012 -0.00039 -0.00007 0.00047 -0.00038 0.00016 0.00004 0.00009 0.00030 0.00035 0.00001 0.00030 -0.00053 -0.00025 0.00030 0.00002 0.00024 -0.00003 3.39879 3.41142 3.39603 3.41303 2.64462 2.75701 2.36319 2.58653 2.78472 2.78252 2.67695 2.66840 2.67282 2.65522 2.67273 2.66088 2.06403 2.09058 2.07834 2.09066 2.09145 2.09143 2.07259 2.03089 2.06504 2.17726 2.04088 2.10486 2.10504 2.07143 2.06260 2.10998 2.11061 2.08222 2.08182 2.11915 2.12802 1.91803 2.23713 2.10274 2.10706 2.07339 2.07689 2.10641 2.09988 2.10809 2.06019 2.11490 1.92375 1.90485 1.92530 1.90580 1.89795 1.90600 1.92093 1.92011 1.92193 1.89347 1.90356 1.90343 -1.52276 1.68501 -0.02913 3.11559 3.13928 0.00107 -0.00155 -3.13977 2.10245 0.00954 -2.08458 -1.03984 -3.13276 1.05631 -2.09438 2.10327 0.00479 1.04796 -1.03757 -3.13606 0.06490 -3.07352 3.14157 0.00315 -0.06998 3.07294 3.13654 -0.00372 0.00061 -3.13943 3.13895 -0.00109 -3.13806 -0.00031 0.00220 3.13995 0.00156 -3.14052 -3.14159 -0.00049 3.14106 -0.00005 0.00330 -3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000038 0.006381 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.071455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 6 7 7 7 8 8 9 10 12 13 13 15 15 15 16 16 16 9 10 12 14 8 11 11 11 15 16 9 10 12 13 14 14 17 18 19 20 21 22 23 1.7986 1.8054 1.7972 1.8061 1.3994 1.4584 1.2506 1.3688 1.4736 1.4724 1.4166 1.412 1.4143 1.4051 1.4143 1.4081 1.0922 1.1063 1.0998 1.1063 1.1067 1.1067 1.0968 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 8 11 11 15 5 5 9 1 1 8 2 2 8 5 5 6 3 3 9 10 10 14 4 4 12 7 7 7 18 18 19 7 7 7 21 21 22 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 15 16 16 9 10 10 8 12 12 8 13 13 6 7 7 9 14 14 14 17 17 12 13 13 18 19 20 19 20 20 21 22 23 22 23 23 116.3965 118.3261 124.735 116.9389 120.592 120.6253 118.6772 118.1747 120.8961 120.929 119.3034 119.269 121.4276 121.9353 109.901 128.1634 120.4747 120.7239 118.8014 118.9902 120.6863 120.3232 120.7879 118.0376 121.1744 110.2307 109.1317 110.3152 109.1985 108.7353 109.2074 110.0745 110.0058 110.1223 108.4895 109.0625 109.052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 15 15 16 16 11 11 11 16 16 16 11 11 11 15 15 15 5 5 10 10 5 5 9 9 1 1 8 8 2 2 8 8 3 3 9 9 10 10 17 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 10 6 7 5 6 5 6 18 19 20 18 19 20 21 22 23 21 22 23 1 12 1 12 2 13 2 13 3 14 3 14 14 17 14 17 4 13 4 13 4 12 4 -87.334 96.4503 -1.5846 178.5876 179.9049 0.0907 -0.0598 -179.874 120.4597 0.5394 -119.4439 -59.5728 -179.4932 60.5236 -119.8004 120.7026 0.4795 60.2345 -59.2625 -179.4857 3.7193 -176.1167 180.0077 0.1716 -3.9955 176.0959 179.7174 -0.1911 0.0391 -179.9033 179.8707 -0.0717 -179.7996 -0.0229 0.1089 179.8857 0.0885 -179.9557 -179.9693 -0.0135 179.9525 -0.0044 0.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9137999999999 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.358030 0.000000 3.134412 6.209801 0.000000 5.390638 5.381489 3.099618 0.000000 2.878764 2.990792 5.060071 5.867627 0.000000 4.464640 2.886334 6.268875 6.543494 2.304625 0.000000 4.746794 3.847444 7.280979 8.002877 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74382 1.22403 0.97464 1.00924 1.09603 0.90988 1.80136 1.78625 1.80112 0.22674 0.22802 0.22735 0.91423 0.72127 0.90403 0.85757 0.56885 0.91623 0.74382 1.22403 0.97476 1.00893 1.09313 0.92438 1.79541 1.79141 1.80207 0.22707 0.22772 0.22714 0.83954 0.78531 0.91750 0.75047 0.67681 0.92835 0.74382 1.22403 0.97463 1.00935 1.09422 0.91272 1.79562 1.79147 1.80173 0.22721 0.22761 0.22734 0.84107 0.78758 0.91140 0.74083 0.66756 0.93063 0.74382 1.22403 0.97452 1.00962 1.09203 0.91815 1.78298 1.80357 1.80230 0.22826 0.22669 0.22738 0.67975 0.94068 0.91766 0.50732 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0.51215 0.25792 0.50403 0.22505 0.51181 0.25344 0.51214 0.25455 0.51197 0.26485 0.50456 0.22603 3.2528 0.0107 -1.5193 3.5902 -103.3747 -118.5243 -122.7990 -6.0803 -3.0702 -0.5944 11.5246 -3.6249 -7.8997 -6.0803 -3.0702 -0.5944 235.5672 29.9518 9.0162 37.3663 6.8045 9.5048 45.3860 6.4057 9.1984 -2.3441 -4980.6668 -1678.0668 -494.3129 -204.1478 -130.1678 -204.4634 -196.0005 -163.4762 -217.1346 -1156.8789 -955.2542 -369.6454 -62.9440 -52.2734 -63.7554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9137999999999 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535245 0.000000 3.249352 6.423844 0.000000 5.600925 5.524503 3.257049 0.000000 3.003591 3.032734 5.236293 6.027148 0.000000 3.699997 3.949416 5.737648 6.568010 2.370770 0.000000 4.296099 4.482084 7.092778 8.154481 2.315111 2.356537 0.000000 2.765459 2.783654 4.119037 4.629691 1.399355 2.748973 3.596936 0.000000 1.798607 4.097550 2.794373 4.112332 2.445940 3.372326 4.432812 1.416595 0.000000 4.079291 1.805395 4.618457 4.074629 2.442382 3.482664 4.497213 1.412041 2.433182 0.000000 3.476935 3.665092 5.931172 6.853549 1.458414 1.250610 1.368828 2.428951 3.272754 3.346084 0.000000 2.801375 4.626631 1.797215 2.806716 3.740850 4.444052 5.789534 2.463041 1.414323 2.821243 4.557018 0.000000 4.623097 2.777450 4.114979 2.763267 3.732818 4.524470 5.832629 2.457070 2.824816 1.405093 4.604551 2.458609 0.000000 4.106066 4.086409 2.797793 1.806149 4.221704 4.914484 6.364037 2.823917 2.434769 2.423772 5.084004 1.414342 1.408060 0.000000 5.312400 5.566293 8.122904 9.253301 3.700998 2.858092 1.473616 4.861131 5.604533 5.697899 2.441198 6.917599 6.987357 7.505556 0.000000 4.745828 4.838216 7.642419 8.726811 2.709017 3.700559 1.472395 4.106797 4.965240 4.987479 2.517613 6.346353 6.356651 6.923216 2.511066 0.000000 5.715300 2.915310 4.972278 2.883033 4.615301 5.316498 6.623521 3.446859 3.917036 2.175697 5.435571 3.446715 1.092227 2.174514 7.736100 7.127833 0.000000 5.451423 6.524009 8.456511 9.915058 4.323984 3.621208 2.126719 5.513184 6.071943 6.506828 3.174255 7.421005 7.777576 8.164385 1.106300 2.790535 8.597495 0.000000 5.298709 5.603823 7.872132 8.946187 3.926539 2.379552 2.107938 4.851806 5.506758 5.625806 2.489112 6.714553 6.807337 7.272218 1.099792 3.433052 7.537527 1.798234 0.000000 6.296087 5.712402 9.040859 9.921928 4.320608 3.610602 2.127813 5.517376 6.429276 6.170771 3.169149 7.724070 7.500764 8.176884 1.106343 2.798869 8.144298 1.798374 1.798369 0.000000 4.865563 5.885680 7.965551 9.395997 3.468037 4.338452 2.124028 4.824437 5.452076 5.861839 3.230598 6.859029 7.185155 7.601072 2.792902 1.106744 8.025226 2.616169 3.774399 3.186353 0.000000 5.807595 4.987074 8.600287 9.423550 3.476369 4.340524 2.123164 4.845332 5.863208 5.504348 3.234730 7.203488 6.903842 7.633763 2.784660 1.106743 7.557388 3.161761 3.772935 2.616304 1.796289 0.000000 4.329837 4.326617 7.042817 8.027317 2.199551 3.881746 2.117082 3.510883 4.380960 4.362104 2.631384 5.711826 5.690289 6.246304 3.439343 1.096790 6.464340 3.781181 4.221873 3.782866 1.794638 1.794521 0.000000 0.5363115 0.2201412 0.1687948 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= 195 195 195 195 195 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8001 NPrTT= 38579 LenC2= 6689 LenP2D= 20648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 195 195 195 195 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2391.23939289635 -2391.17534813882 0.064044757537 -2391.38344709768 -0.208098958860 -2391.40386572466 -0.020418626988 -2391.51571959927 -0.111853874602 -2391.51671033006 -0.000990730794 -2391.51718914482 -0.000478814759 -2391.51732266175 -0.000133516933 -2391.51732557744 -0.000002915685 -2391.51732636213 -0.000000784688 -2391.51749134371 -0.000164981586 -2391.51749169963 -0.000000355919 -2391.51749148366 0.000000215974 -2391.51749174959 -0.000000265930 -2391.51749175622 -0.000000006636 -2391.51749175654 -0.000000000316 -2391.51749175665 -0.000000000117 -2391.51749175663 0.000000000022 -2391.51749176 18 2.384974529224e+03 -8.896770879888e+03 2.502192280955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886325. IVT= 148376 IEndB= 148376 NGot= 402653184 MDV= 175201628 LenX= 175201628 LenY= 175158751 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27976042e+00 4.20994042e-03 -5.97728182e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.020176138 -0.044375536 -0.011167004 0.025081842 0.046218010 0.002928747 -0.031474140 -0.039571339 -0.008370455 -0.048017627 0.010798369 0.004574196 0.004615925 -0.002894587 -0.012186188 -0.011420130 0.006718242 0.064407436 -0.001788878 -0.020360486 0.007451379 -0.004457015 -0.002078522 -0.000327496 -0.011954838 0.037448941 0.008570426 -0.020851662 -0.028528909 -0.004853525 0.029275617 -0.003349430 -0.052504333 0.018955354 0.023406372 0.005491771 -0.001523587 0.004416526 0.002263285 0.030988372 -0.000098222 -0.001462975 0.000697718 0.014892283 0.002225655 -0.003440685 0.010749325 -0.008217610 -0.000055880 -0.000823650 -0.000337969 -0.000928518 -0.004667291 -0.001780102 -0.001654718 -0.001653433 -0.004820955 0.000609089 -0.000948021 -0.000330279 0.000501495 -0.003660540 0.002299513 0.001624628 0.000116459 0.001813354 0.005041499 -0.001754562 0.004333130 0.064407436 0.018780922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2391.54783847761 -2391.54793622078 -0.000097743169 -2391.54793631243 -0.000000091653 -2391.54834410198 -0.000407789547 -2391.54834362632 0.000000475653 -2391.54834450968 -0.000000883353 -2391.54834472343 -0.000000213751 -2391.54834474877 -0.000000025340 -2391.54834474976 -0.000000000995 -2391.54834474997 -0.000000000207 -2391.54834475003 -0.000000000063 -2391.54834475000 0.000000000036 -2391.54834475 12 2.383872282616e+03 -8.817740892805e+03 2.463363669329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886325. IVT= 148376 IEndB= 148376 NGot= 402653184 MDV= 175201628 LenX= 175201628 LenY= 175158751 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730446 -100.729175 -100.727875 -100.727575 -18.825257 -18.758453 -14.056885 -10.058478 -10.011274 -10.005014 -10.004618 -10.003288 -9.998800 -9.954394 -9.941254 -9.940431 -9.209190 -9.207992 -9.206752 -9.206362 -7.035687 -7.034531 -7.033082 -7.032624 -7.021052 -7.020243 -7.019853 -7.018972 -7.018611 -7.018244 -7.017978 -7.017666 -1.029716 -0.953732 -0.883335 -0.865662 -0.824052 -0.816561 -0.790917 -0.763587 -0.705614 -0.686927 -0.672862 -0.657755 -0.589501 -0.578789 -0.538528 -0.497353 -0.495316 -0.468775 -0.443685 -0.443437 -0.434571 -0.421314 -0.415385 -0.403496 -0.389517 -0.387310 -0.373478 -0.373272 -0.368794 -0.368062 -0.351945 -0.342070 -0.327503 -0.305679 -0.304831 -0.294598 -0.290091 -0.280877 -0.278760 -0.271229 -0.249311 -0.240030 -0.232708 -0.223639 -0.086254 -0.078908 -0.075724 -0.032898 -0.018448 -0.014563 0.011399 0.041871 0.059465 0.074535 0.090262 0.094563 0.126168 0.133661 0.143729 0.154042 0.158188 0.161417 0.176046 0.190494 0.193052 0.202107 0.210702 0.224069 0.236079 0.250478 0.258489 0.265981 0.271125 0.299969 0.309783 0.315340 0.318084 0.327062 0.335031 0.337527 0.342787 0.353490 0.360765 0.363989 0.377993 0.391564 0.397968 0.417453 0.427198 0.433884 0.458380 0.480007 0.488282 0.502271 0.503017 0.524167 0.538192 0.574787 0.588255 0.607706 0.610971 0.620319 0.626500 0.630132 0.653805 0.663733 0.669212 0.671644 0.688303 0.712361 0.736758 0.761667 0.769371 0.787203 0.798703 0.814498 0.838740 0.864316 0.888944 0.896951 0.903150 0.919482 0.929481 0.947469 0.952810 0.993157 1.008818 1.025394 1.038627 1.050988 1.084434 1.092582 1.127861 1.148617 1.174750 1.211568 1.232227 1.267043 1.332821 1.380115 1.670756 1.758972 5.825730 5.831638 5.857587 5.861552 5.865638 5.879968 5.885250 5.888484 5.896275 5.900673 5.905646 5.971385 8.654675 8.832400 8.853513 8.927482 22.205916 22.345004 22.491053 22.514566 22.527016 22.563021 22.611994 22.630315 22.748161 31.463288 41.531450 41.543591 217.538681 217.739432 217.766794 217.844814 137.016849 137.016837 137.016859 137.016884 29.115215 29.117230 22.047098 15.959777 15.955781 15.955680 15.954903 15.955891 15.955193 15.953886 15.957644 15.957435 21.398526 21.398405 21.398290 21.398435 20.478504 20.478357 20.478545 20.478744 20.498184 20.498697 20.498093 20.498705 20.497985 20.498066 20.498312 20.498365 2.428577 2.690442 2.044215 1.949055 2.417854 2.583991 2.952561 2.648310 2.082321 2.328594 1.560071 1.878501 1.919211 1.956381 1.883593 1.461437 1.456689 1.971199 1.360000 1.436701 2.020862 2.043309 1.755050 1.603171 1.809268 2.100203 1.338356 1.089097 1.715682 1.727889 1.461162 1.687967 2.061946 2.289778 2.293614 2.414019 2.409416 2.290886 2.429850 2.640590 2.199230 2.045829 2.110865 1.941021 2.765260 1.694864 1.839346 2.866012 2.400453 2.830577 3.044569 2.368552 1.824517 1.717109 1.331695 1.577759 1.581878 1.241949 2.008793 0.965717 1.356194 1.069643 1.604151 1.504915 1.423050 1.272482 2.027783 1.598083 1.473310 1.750645 1.478762 1.418583 2.083932 0.992238 1.888860 1.529037 2.297334 1.899778 1.610983 2.069165 2.300453 2.070819 1.907066 2.379964 1.921656 1.909409 2.579337 1.842669 1.862196 1.593171 2.369177 2.425422 2.684521 2.980864 2.843299 2.848504 2.446800 2.463714 2.838291 2.916933 2.590687 2.544932 3.017678 2.967028 3.015062 2.763631 2.989869 3.027745 3.146035 3.168315 2.799294 2.764599 2.719120 2.861296 2.850786 2.904736 2.754351 2.927926 3.065698 3.016342 3.120362 3.042730 2.956271 2.933784 3.028338 2.945325 2.858266 2.816755 2.732078 2.724474 3.155664 2.613026 2.711165 3.636358 3.608704 3.452815 3.450106 3.025699 3.501997 3.993910 5.208177 5.439135 16.522728 16.518720 16.527667 16.545242 16.525411 16.519154 16.551428 16.559739 16.555427 16.524111 16.585407 16.500472 34.792005 34.882121 34.902940 34.930755 57.405252 57.395853 57.405664 57.393935 57.405632 57.395882 57.394669 57.396100 57.385259 80.072801 105.841436 105.845701 561.761535 561.980596 562.011631 562.096860 2.383872282616D+03 PT2645.800S Sun Jan 7 12:29:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O N C C C C C C C C C H H H H H H H 0.089352 0.062164 0.091166 0.056639 -0.319512 -0.199405 -0.135031 0.728904 -0.321546 -0.326380 0.269786 -0.111096 -0.248157 -0.151368 -0.616574 -0.609977 0.279529 0.229930 0.270924 0.234747 0.233311 0.223177 0.269418 0.00000 -18.75845 -14.05688 -10.05848 -10.01127 -10.00501 -10.00462 -10.00329 -9.99880 -9.95439 -9.94125 -9.94043 -9.20919 -9.20799 -9.20675 -9.20636 -7.03569 -7.03453 -7.03308 -7.03262 -7.02105 -7.02024 -7.01985 -7.01897 -7.01861 -7.01824 -7.01798 -7.01767 -1.02972 -0.95373 -0.88333 -0.86566 -0.82405 -0.81656 -0.79092 -0.76359 -0.70561 -0.68693 -0.67286 -0.65775 -0.58950 -0.57879 -0.53853 -0.49735 -0.49532 -0.46878 -0.44369 -0.44344 -0.43457 -0.42131 -0.41538 -0.40350 -0.38952 -0.38731 -0.37348 -0.37327 -0.36879 -0.36806 -0.35195 -0.34207 -0.32750 -0.30568 -0.30483 -0.29460 -0.29009 -0.28088 -0.27876 -0.27123 -0.24931 -0.24003 -0.23271 -0.22364 -0.08625 -0.07891 -0.07572 -0.03290 -0.01845 -0.01456 0.01140 0.04187 0.05946 0.07454 0.09026 0.09456 0.12617 0.13366 0.14373 0.15404 0.15819 0.16142 0.17605 0.19049 0.19305 0.20211 0.21070 0.22407 0.23608 0.25048 0.25849 0.26598 0.27112 0.29997 0.30978 0.31534 0.31808 0.32706 0.33503 0.33753 0.34279 0.35349 0.36077 0.36399 0.37799 0.39156 0.39797 0.41745 0.42720 0.43388 0.45838 0.48001 0.48828 0.50227 0.50302 0.52417 0.53819 0.57479 0.58825 0.60771 0.61097 0.62032 0.62650 0.63013 0.65381 0.66373 0.66921 0.67164 0.68830 0.71236 0.73676 0.76167 0.76937 0.78720 0.79870 0.81450 0.83874 0.86432 0.88894 0.89695 0.90315 0.91948 0.92948 0.94747 0.95281 0.99316 1.00882 1.02539 1.03863 1.05099 1.08443 1.09258 1.12786 1.14862 1.17475 1.21157 1.23223 1.26704 1.33282 1.38011 1.67076 1.75897 5.82573 5.83164 5.85759 5.86155 5.86564 5.87997 5.88525 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21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74385 1.22399 0.97508 1.00944 1.09759 0.91982 1.79946 1.78515 1.80241 0.22721 0.22857 0.22746 0.88583 0.70089 0.91771 0.85569 0.60741 0.95214 0.74384 1.22400 0.97488 1.00983 1.09423 0.92395 1.79685 1.78783 1.80252 0.22751 0.22838 0.22758 0.85112 0.73481 0.91766 0.82844 0.65950 0.96176 0.74385 1.22399 0.97506 1.00951 1.09792 0.91584 1.79653 1.78811 1.80242 0.22748 0.22827 0.22754 0.84825 0.73954 0.91700 0.79764 0.65616 0.95530 0.74385 1.22400 0.97490 1.00987 1.09509 0.92162 1.78150 1.80357 1.80211 0.22890 0.22692 0.22767 0.65398 0.93771 0.91188 0.54615 0.93843 0.95649 1.13231 0.85936 0.94149 0.90740 0.97523 1.32181 1.14430 0.20709 0.47552 0.37179 1.13252 0.85916 0.97503 0.85271 1.24437 1.08657 1.05179 0.40350 0.40151 0.24625 1.15912 0.83124 0.81794 0.67129 0.94464 1.19279 0.95778 0.06935 0.42432 0.06374 1.17434 0.81399 0.76606 0.23205 0.77565 0.92384 0.85642 -0.03014 -0.34761 0.16420 1.17441 0.81390 0.73813 0.70418 0.89901 0.80485 0.85493 -0.02508 -0.00065 0.24413 1.17444 0.81391 0.74272 0.70728 0.89501 0.81550 0.84403 0.08344 -0.04158 0.25021 1.17453 0.81440 0.79780 0.13582 0.84091 0.79901 0.82258 0.06251 0.15586 0.08413 1.17438 0.81395 0.73384 0.68286 0.87380 0.82780 0.86327 -0.04190 -0.07130 0.23308 1.17434 0.81407 0.75186 0.50948 0.89409 0.94165 0.79439 0.02537 0.12969 0.20880 1.17443 0.81396 0.74055 0.68318 0.77743 0.92941 0.84477 -0.02506 -0.07559 0.23718 1.17425 0.81437 0.73355 0.70238 0.85781 0.94883 0.88275 0.13218 0.20443 0.15178 1.17425 0.81442 0.73457 0.70329 0.96432 0.95257 0.77464 0.20268 0.20516 0.08681 0.50505 0.20769 0.51034 0.25896 0.50506 0.21725 0.51033 0.25880 0.51035 0.26062 0.51036 0.26117 0.50706 0.20774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O N C C C C C C C C C H H H H H H H 0.040298 0.005317 0.049596 0.015383 -0.336315 -0.253416 -0.132202 0.671210 -0.207803 -0.284975 0.312467 -0.089789 -0.243738 -0.100242 -0.602329 -0.612692 0.287260 0.230708 0.277694 0.230871 0.229026 0.228467 0.285204 0.00000 1.46316162e+00 2.62785781e-01 -7.53499023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7190 0.6679 -1.9152 4.2362 -100.4897 -118.8003 -123.8268 -5.4578 -2.5454 0.3223 13.8826 -4.4281 -9.4545 -5.4578 -2.5454 0.3223 253.0464 25.9044 -8.3386 40.3816 9.0363 -0.3942 48.6847 6.3373 1.8006 -0.5229 -5031.1273 -1890.4764 -438.6114 -133.8849 26.0778 -112.1777 20.3164 3.7860 17.6364 -1180.3896 -960.3614 -403.4843 2.6460 -0.4415 -32.4975 0 -2391.5483447 6.001E-9 7.603E-5 10.3213652,-3.2921482,-7.0292169,-4.0577724,-1.8924429,0.2396247 C01 [X(C9H7Cl4N1O2)] 1.4631616 0.2627858 -0.753499 @ 0.000000566 0.000002006 0.000004219 -0.000033082 -0.000067595 -0.000000715 0.000016949 0.000023575 -0.000004895 0.000005572 -0.000015017 -0.000006772 -0.000091527 0.000047336 -0.000320985 0.000003147 0.000009559 -0.000115829 -0.000094663 0.000045994 -0.000018680 -0.000099370 -0.000037145 0.000062045 0.000048235 0.000021451 -0.000008138 0.000038444 0.000091421 0.000013246 0.000217798 -0.000057349 0.000399869 -0.000051186 -0.000031673 0.000026458 0.000028469 -0.000027244 -0.000014719 0.000001881 -0.000006842 0.000002087 0.000030677 -0.000006496 0.000012457 0.000032746 0.000008158 -0.000063066 -0.000014490 -0.000005948 -0.000002669 -0.000022621 0.000006729 -0.000004819 0.000003173 0.000003766 0.000014285 -0.000023816 0.000012453 -0.000000463 0.000010516 -0.000000681 0.000009360 -0.000007428 -0.000006064 0.000002829 0.000000009 -0.000010393 0.000014895 295.9137999999999 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000227739 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H7Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.9137999999999 0 1 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25244.inp" -scrdir="/scratch/" chk=000227739-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 000227739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 3 3 3 3 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000373 0.000084 0.088161 0.034023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.484691e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.9565677782 206 460 206 76 76 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9137999999999 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535245 0.000000 3.249352 6.423844 0.000000 5.600925 5.524503 3.257050 0.000000 3.003592 3.032734 5.236293 6.027149 0.000000 3.699997 3.949415 5.737647 6.568009 2.370770 0.000000 4.296099 4.482084 7.092778 8.154481 2.315111 2.356537 0.000000 2.765460 2.783653 4.119037 4.629691 1.399355 2.748972 3.596936 0.000000 1.798606 4.097550 2.794373 4.112332 2.445941 3.372325 4.432812 1.416595 0.000000 4.079291 1.805396 4.618457 4.074628 2.442383 3.482664 4.497213 1.412041 2.433182 0.000000 3.476935 3.665091 5.931172 6.853548 1.458414 1.250609 1.368829 2.428950 3.272754 3.346084 0.000000 2.801375 4.626632 1.797215 2.806716 3.740851 4.444053 5.789535 2.463043 1.414324 2.821243 4.557018 0.000000 4.623097 2.777450 4.114979 2.763267 3.732818 4.524470 5.832629 2.457070 2.824816 1.405093 4.604551 2.458609 0.000000 4.106066 4.086409 2.797794 1.806149 4.221704 4.914484 6.364037 2.823917 2.434769 2.423772 5.084005 1.414343 1.408059 0.000000 5.312400 5.566293 8.122904 9.253301 3.700998 2.858091 1.473616 4.861131 5.604533 5.697899 2.441198 6.917600 6.987357 7.505556 0.000000 4.745828 4.838215 7.642418 8.726811 2.709016 3.700559 1.472395 4.106796 4.965240 4.987479 2.517613 6.346354 6.356651 6.923215 2.511067 0.000000 5.715300 2.915310 4.972279 2.883033 4.615302 5.316498 6.623522 3.446859 3.917036 2.175696 5.435571 3.446715 1.092227 2.174514 7.736099 7.127833 0.000000 5.451423 6.524009 8.456510 9.915058 4.323983 3.621208 2.126719 5.513183 6.071942 6.506828 3.174254 7.421005 7.777576 8.164385 1.106301 2.790535 8.597495 0.000000 5.298709 5.603823 7.872133 8.946187 3.926539 2.379552 2.107939 4.851806 5.506758 5.625806 2.489113 6.714553 6.807337 7.272218 1.099792 3.433052 7.537527 1.798234 0.000000 6.296087 5.712402 9.040859 9.921927 4.320607 3.610602 2.127813 5.517376 6.429276 6.170771 3.169149 7.724070 7.500765 8.176884 1.106342 2.798869 8.144298 1.798373 1.798368 0.000000 4.865563 5.885680 7.965551 9.395997 3.468037 4.338452 2.124028 4.824437 5.452076 5.861840 3.230598 6.859030 7.185155 7.601072 2.792902 1.106744 8.025227 2.616168 3.774399 3.186353 0.000000 5.807595 4.987074 8.600287 9.423549 3.476368 4.340524 2.123164 4.845331 5.863208 5.504348 3.234730 7.203489 6.903842 7.633763 2.784661 1.106743 7.557388 3.161761 3.772936 2.616305 1.796289 0.000000 4.329837 4.326616 7.042817 8.027316 2.199550 3.881746 2.117082 3.510882 4.380960 4.362105 2.631385 5.711827 5.690289 6.246304 3.439343 1.096790 6.464340 3.781181 4.221874 3.782867 1.794639 1.794520 0.000000 C9H7Cl4NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.9137999999999 AuxInfo=1/0/N:15,16,13,14,10,12,9,8,11,4,2,3,1,7,6,5/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23ClClClClOO1NC3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5s6s7;s3s9;s10;s4s12s13;s7;s7;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5363114 0.2201412 0.1687948 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= 8001 NPrTT= 38579 LenC2= 6689 LenP2D= 20648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 195 195 195 195 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2391.28370420775 -2390.97837485059 0.305329357159 -2391.37080764787 -0.392432797271 -2391.43043417493 -0.059626527067 -2391.53388674472 -0.103452569787 -2391.54586248539 -0.011975740671 -2391.54753134518 -0.001668859784 -2391.54797439077 -0.000443045593 -2391.54798721205 -0.000012821280 -2391.54799005503 -0.000002842980 -2391.54828052666 -0.000290471636 -2391.54828071950 -0.000000192833 -2391.54828044387 0.000000275625 -2391.54828107886 -0.000000634984 -2391.54828110686 -0.000000028005 -2391.54828111049 -0.000000003625 -2391.54828111083 -0.000000000338 -2391.54828111084 -0.000000000013 -2391.54828111079 0.000000000045 -2391.54828111 19 2.383872364649e+03 -8.817740976983e+03 2.463363763445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886657. IVT= 148708 IEndB= 148708 NGot= 402653184 MDV= 175201296 LenX= 175201296 LenY= 175158419 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= 21321 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231745147. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.37D-14 1.39D-09 XBig12= 3.62D+02 9.29D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.37D-14 1.39D-09 XBig12= 8.35D+01 2.38D+00. 69 vectors produced by pass 2 Test12= 1.37D-14 1.39D-09 XBig12= 7.42D-01 1.35D-01. 69 vectors produced by pass 3 Test12= 1.37D-14 1.39D-09 XBig12= 1.06D-03 3.38D-03. 59 vectors produced by pass 4 Test12= 1.37D-14 1.39D-09 XBig12= 5.56D-07 8.69D-05. 20 vectors produced by pass 5 Test12= 1.37D-14 1.39D-09 XBig12= 9.50D-11 9.69D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.39D-09 XBig12= 1.99D-14 2.16D-08. 1 vectors produced by pass 7 Test12= 1.37D-14 1.39D-09 XBig12= 8.28D-17 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.747 2.825 160.412 -12.319 1.650 81.874 359.259 12.441 307.653 -40.841 4.874 143.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1203.500S Sun Jan 7 12:34:37 2018 -100.73044 -100.72917 -100.72788 -100.72757 -18.82526 -18.75846 -14.05688 -10.05848 -10.01127 -10.00501 -10.00461 -10.00329 -9.99880 -9.95439 -9.94125 -9.94043 -9.20918 -9.20799 -9.20676 -9.20636 -7.03568 -7.03453 -7.03309 -7.03262 -7.02104 -7.02024 -7.01985 -7.01897 -7.01862 -7.01824 -7.01799 -7.01766 -1.02972 -0.95373 -0.88333 -0.86566 -0.82405 -0.81656 -0.79092 -0.76358 -0.70561 -0.68693 -0.67286 -0.65775 -0.58950 -0.57879 -0.53853 -0.49735 -0.49532 -0.46877 -0.44369 -0.44344 -0.43457 -0.42131 -0.41538 -0.40350 -0.38952 -0.38731 -0.37348 -0.37327 -0.36880 -0.36806 -0.35194 -0.34207 -0.32750 -0.30567 -0.30483 -0.29459 -0.29008 -0.28087 -0.27876 -0.27123 -0.24931 -0.24003 -0.23271 -0.22364 -0.08625 -0.07891 -0.07572 -0.03290 -0.01845 -0.01457 0.01140 0.04187 0.05946 0.07453 0.09026 0.09456 0.12617 0.13366 0.14373 0.15405 0.15819 0.16141 0.17605 0.19049 0.19306 0.20211 0.21071 0.22408 0.23610 0.25046 0.25852 0.26598 0.27112 0.29997 0.30978 0.31534 0.31809 0.32704 0.33503 0.33752 0.34279 0.35349 0.36079 0.36398 0.37798 0.39157 0.39796 0.41745 0.42721 0.43389 0.45838 0.48000 0.48830 0.50227 0.50303 0.52417 0.53817 0.57479 0.58826 0.60773 0.61097 0.62034 0.62652 0.63015 0.65382 0.66374 0.66921 0.67164 0.68831 0.71236 0.73676 0.76168 0.76936 0.78721 0.79873 0.81453 0.83874 0.86429 0.88895 0.89697 0.90317 0.91949 0.92949 0.94745 0.95278 0.99315 1.00882 1.02538 1.03861 1.05098 1.08444 1.09258 1.12786 1.14861 1.17474 1.21155 1.23222 1.26704 1.33281 1.38011 1.67075 1.75897 5.82572 5.83163 5.85758 5.86155 5.86563 5.87996 5.88524 5.88849 5.89626 5.90071 5.90565 5.97139 8.65467 8.83241 8.85350 8.92748 22.20592 22.34500 22.49106 22.51456 22.52702 22.56302 22.61200 22.63032 22.74816 31.46329 41.53144 41.54359 217.53868 217.73944 217.76679 217.84482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl Cl O O N C C C C C C C C C H H H H H H H 0.040307 0.005281 0.049603 0.015370 -0.336326 -0.253382 -0.132165 0.671314 -0.208011 -0.284798 0.312374 -0.089802 -0.243773 -0.100196 -0.602361 -0.612697 0.287272 0.230715 0.277707 0.230875 0.229020 0.228467 0.285206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl O O N C C C C C C C C C 0.040307 0.005281 0.049603 0.015370 -0.336326 -0.253382 -0.132165 0.671314 -0.208011 -0.284798 0.312374 -0.089802 0.043499 -0.100196 0.136936 0.129997 0.00000 1.48278328e+00 1.91464456e-01 -7.36489612e-01 2.16746862e+02 2.82478214e+00 1.60412461e+02 -1.23193857e+01 1.65001905e+00 8.18739947e+01 -5.5849 -0.0039 -0.0038 -0.0030 2.5864 5.1259 19.9046 31.3194 41.1896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7678 31.3110 41.1819 71.8571 82.9863 104.4092 116.1316 126.3858 154.4266 163.8635 185.5195 201.4368 226.1353 245.7247 268.8371 291.0698 313.2909 330.8994 352.7122 363.5582 406.2275 490.1198 516.4107 529.9932 555.0051 607.7126 624.6834 669.3130 699.1922 732.2691 776.0454 779.4462 852.3908 887.0782 962.7992 1058.9995 1062.8044 1098.5112 1108.4122 1150.4477 1158.3447 1224.6925 1247.1946 1330.8997 1347.9356 1368.6924 1413.4448 1425.7960 1439.6604 1472.0949 1475.8878 1486.6616 1499.2847 1548.2602 1565.5345 1710.1788 2974.2263 2979.0210 3047.3660 3053.8446 3128.0484 3154.8271 3187.0019 6.7030 4.2578 9.6480 25.5806 1.1455 11.5756 3.4348 1.0962 8.8263 9.9181 24.0973 30.3613 8.2853 2.9792 7.3096 10.5846 18.2480 5.4011 23.4718 6.9899 3.5592 6.8621 4.8344 7.6010 8.4182 9.8232 8.3849 11.9281 8.2596 10.2590 10.7929 10.5252 1.4076 7.8650 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