Gaussian 09 GINC-KIMIK2030 CBGUSER 000188383 EM64L-G09RevD.01 25-Oct-2017 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 235.56029999999987 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6739.inp" -scrdir="/scratch/" chk=000188383.chk nprocshared=4 mem=7GB #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 000188383 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 2 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 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 R24 R25 R26 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 14 14 15 15 10 8 9 12 25 13 16 8 13 14 13 16 23 10 17 11 12 18 11 19 20 21 15 22 16 24 1.6798 1.4456 1.4752 1.4259 0.9827 1.2146 1.2092 1.4871 1.4453 1.4057 1.4057 1.4486 1.0317 1.5227 1.1216 1.51 1.5367 1.112 1.3387 1.0801 1.1088 1.1084 1.3529 1.098 1.4565 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 8 12 8 8 13 13 13 16 2 2 2 6 6 10 2 2 2 11 11 12 1 1 8 9 9 10 3 3 3 9 9 20 4 4 6 6 6 15 14 14 16 5 5 7 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 25 13 14 14 16 23 23 6 10 17 10 17 17 11 12 18 12 18 18 8 11 11 10 19 19 9 20 21 20 21 21 6 7 7 15 22 22 16 24 24 7 15 15 110.0444 110.3406 117.5303 121.1636 121.129 125.098 116.8216 118.0791 107.5528 104.1902 106.9875 112.6788 109.6572 115.2025 104.909 106.328 105.2173 114.914 113.0659 111.4484 120.1514 128.6357 111.2109 109.4873 121.4944 128.9795 112.3438 110.0665 102.8557 110.0708 111.3567 109.9437 120.668 123.6029 115.7223 121.3195 115.9756 122.7038 122.5943 122.0872 115.3183 116.8862 129.0017 114.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 9 8 8 8 25 25 25 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 23 23 13 13 23 23 2 2 6 6 17 17 2 2 12 12 18 18 2 2 2 11 11 11 18 18 18 1 1 8 8 6 6 22 22 14 14 24 24 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 6 10 17 11 12 18 9 20 21 2 10 17 2 10 17 4 7 4 7 15 22 15 22 4 6 4 6 5 15 5 15 1 11 1 11 1 11 10 19 10 19 10 19 3 20 21 3 20 21 3 20 21 9 19 9 19 16 24 16 24 5 7 5 7 -115.9639 3.8446 126.2905 -3.977 -126.1348 115.5342 -67.8344 55.2011 172.3202 -117.2753 128.4673 -1.2745 57.9405 -56.3169 173.9413 -3.9536 176.9627 -179.1711 1.7452 -176.8988 3.469 -1.8554 178.5125 -179.9979 -0.9442 0.4079 179.4616 -179.7943 0.189 -0.2047 179.7786 177.2378 -2.2904 -66.4791 113.9927 60.3618 -119.1664 2.4878 -175.4398 118.8759 -59.0517 -111.6293 70.4431 95.1079 -27.9252 -150.1197 -20.4662 -143.4992 94.3063 -150.7529 86.214 -35.9805 -179.6268 -1.9001 -0.1491 177.5776 1.0374 -179.0581 -179.3556 0.5489 179.7842 -0.1966 -0.1262 179.893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6296 LenP2D= 21028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.83D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00518 0.00696 0.00745 0.01060 0.01109 0.01252 0.01302 0.01380 0.01396 0.01813 0.01919 0.01963 0.02240 0.03156 0.04520 0.04617 0.05049 0.05595 0.05674 0.05986 0.06726 0.08265 0.08527 0.11739 0.13731 0.15061 0.15678 0.15739 0.15991 0.16003 0.16076 0.16320 0.20244 0.21167 0.21596 0.22126 0.23283 0.24432 0.24688 0.24934 0.24999 0.25703 0.26316 0.28882 0.29960 0.31220 0.31514 0.32109 0.32506 0.32827 0.32966 0.33918 0.34360 0.34663 0.35574 0.36055 0.36174 0.37758 0.38922 0.42131 0.42649 0.42770 0.44383 0.50776 0.52936 0.56326 0.90974 0.99059 RFO step: Lambda=-4.70426241D-07. 1 2 3 0.00141406 0.00000144 0.00000000 0.00000131 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.38673 2.79850 2.84431 2.74944 1.87447 2.37914 2.38395 2.79266 2.70016 2.63718 2.64333 2.70877 1.93790 2.87018 2.08691 2.86034 2.92020 2.09852 2.55095 2.06158 2.09756 2.08530 2.58825 2.06633 2.76677 2.05980 1.91750 1.87999 2.04501 2.11219 2.12252 2.23925 2.01402 2.02990 1.93569 1.80240 1.90505 1.99025 1.83735 1.99403 1.82382 1.86688 1.89805 2.02021 1.95280 1.89587 2.08956 2.22775 1.96586 1.91402 2.15432 2.21452 1.96130 1.94832 1.85008 1.88567 1.91750 1.90025 2.14543 2.15328 1.98446 2.14362 2.00869 2.13084 2.10067 2.12194 2.06057 2.09708 2.21047 1.97563 -2.09311 0.04576 2.17351 -0.03804 -2.18882 2.04988 -1.05864 1.06313 3.12978 -1.86024 2.39725 0.19798 1.19329 -0.83241 -3.03168 -0.07149 3.07642 -3.12447 0.02344 -3.07068 0.08007 -0.02109 3.12966 3.13095 -0.01699 -0.00453 3.13071 -3.13908 0.00626 -0.00364 -3.14149 3.10865 -0.03865 -1.07250 2.06338 1.04185 -2.10545 0.01333 -3.10251 2.06134 -1.05450 -2.03735 1.13000 1.02777 -1.12936 3.08299 -0.99606 3.12999 1.05915 3.07369 0.91656 -1.15428 -3.13188 -0.01715 0.01598 3.13071 0.00892 -3.13141 3.14072 0.00039 -3.13879 -0.00124 0.00158 3.13913 0.00008 0.00009 0.00001 0.00007 0.00001 0.00010 0.00012 -0.00010 -0.00001 0.00000 -0.00005 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00008 -0.00007 0.00008 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 -0.00008 0.00007 -0.00009 0.00006 -0.00034 -0.00015 -0.00003 0.00005 0.00001 -0.00017 -0.00017 0.00011 0.00005 0.00003 0.00007 0.00012 0.00000 0.00003 0.00001 -0.00007 0.00015 -0.00005 0.00004 -0.00001 -0.00005 0.00002 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00032 -0.00018 0.00008 0.00004 -0.00008 -0.00005 0.00013 -0.00009 0.00003 0.00017 -0.00006 -0.00010 0.00006 -0.00004 -0.00017 0.00010 -0.00021 -0.00003 0.00034 0.00007 0.00001 -0.00008 0.00005 -0.00011 0.00007 -0.00009 -0.00012 0.00035 -0.00030 0.00025 -0.00007 -0.00001 -0.00002 0.00003 -0.00011 -0.00002 0.00013 0.00015 0.00007 -0.00022 0.00000 0.00003 -0.00004 -0.00030 -0.00040 -0.00024 0.00009 0.00044 0.00009 0.00027 -0.00027 -0.00021 0.00034 0.00040 0.00044 -0.00044 -0.00038 -0.00034 -0.00068 -0.00024 0.00009 0.00053 0.00039 0.00020 -0.00043 -0.00062 0.00052 0.00008 0.00038 -0.00006 0.00104 -0.00073 0.00118 -0.00060 0.00028 0.00063 0.00016 0.00051 0.00002 0.00037 0.00030 -0.00028 -0.00005 -0.00063 0.00022 -0.00036 -0.00046 -0.00003 0.00008 -0.00018 0.00025 0.00037 -0.00026 0.00016 0.00028 -0.00021 0.00040 -0.00059 0.00001 -0.00030 -0.00014 -0.00010 0.00006 -0.00110 0.00082 -0.00126 0.00065 0.00028 0.00094 0.00007 0.00016 0.00012 0.00032 0.00029 -0.00068 0.00004 -0.00008 -0.00028 -0.00017 0.00002 0.00005 -0.00001 0.00001 -0.00003 0.00007 -0.00005 0.00005 0.00009 -0.00005 0.00012 0.00001 0.00007 -0.00006 -0.00017 -0.00059 0.00032 -0.00012 -0.00013 0.00028 0.00009 -0.00038 0.00010 -0.00021 -0.00053 0.00038 0.00049 -0.00029 0.00011 0.00066 -0.00019 0.00012 0.00013 -0.00077 -0.00023 0.00005 0.00018 0.00004 0.00011 -0.00017 0.00043 0.00005 -0.00055 0.00047 -0.00063 0.00018 -0.00005 0.00017 -0.00013 0.00031 -0.00001 -0.00031 -0.00036 -0.00011 0.00047 -0.00007 0.00006 0.00003 0.00073 0.00111 0.00039 -0.00081 -0.00134 -0.00069 0.00249 0.00344 0.00336 -0.00099 -0.00103 -0.00128 -0.00017 -0.00021 -0.00046 0.00100 0.00094 0.00017 0.00011 -0.00070 -0.00091 0.00018 -0.00003 0.00028 0.00034 0.00022 0.00028 0.00164 -0.00097 0.00170 -0.00090 -0.00084 -0.00108 -0.00065 -0.00089 0.00008 -0.00015 0.00012 0.00099 0.00107 0.00194 0.00022 0.00108 0.00240 0.00172 0.00158 0.00175 0.00107 0.00093 0.00214 0.00146 0.00132 0.00036 -0.00054 0.00061 -0.00028 -0.00089 -0.00072 -0.00066 -0.00050 -0.00162 0.00119 -0.00177 0.00103 -0.00006 0.00080 0.00004 0.00021 0.00013 0.00015 0.00012 -0.00057 0.00009 -0.00004 -0.00021 -0.00005 0.00002 0.00008 0.00000 -0.00006 0.00012 0.00002 -0.00001 0.00004 0.00004 -0.00003 0.00006 0.00001 0.00005 -0.00003 -0.00011 -0.00026 0.00014 -0.00004 -0.00010 0.00020 0.00005 -0.00025 0.00002 -0.00018 -0.00036 0.00032 0.00040 -0.00024 0.00007 0.00049 -0.00009 -0.00009 0.00010 -0.00043 -0.00016 0.00006 0.00010 0.00009 0.00000 -0.00010 0.00034 -0.00008 -0.00019 0.00018 -0.00038 0.00011 -0.00006 0.00015 -0.00009 0.00020 -0.00002 -0.00018 -0.00021 -0.00004 0.00025 -0.00007 0.00009 -0.00001 0.00043 0.00071 0.00015 -0.00071 -0.00089 -0.00060 0.00275 0.00317 0.00315 -0.00065 -0.00064 -0.00084 -0.00060 -0.00059 -0.00079 0.00031 0.00069 0.00026 0.00065 -0.00031 -0.00071 -0.00025 -0.00065 0.00080 0.00042 0.00060 0.00022 0.00268 -0.00170 0.00288 -0.00150 -0.00057 -0.00045 -0.00049 -0.00038 0.00011 0.00022 0.00043 0.00071 0.00103 0.00131 0.00044 0.00072 0.00194 0.00169 0.00167 0.00157 0.00132 0.00130 0.00188 0.00162 0.00160 0.00015 -0.00015 0.00002 -0.00027 -0.00119 -0.00086 -0.00076 -0.00043 -0.00272 0.00200 -0.00303 0.00169 3.38667 2.79930 2.84435 2.74966 1.87459 2.37929 2.38407 2.79209 2.70025 2.63713 2.64312 2.70872 1.93792 2.87026 2.08690 2.86028 2.92032 2.09854 2.55093 2.06162 2.09760 2.08527 2.58831 2.06634 2.76682 2.05977 1.91739 1.87973 2.04515 2.11215 2.12242 2.23945 2.01407 2.02966 1.93571 1.80222 1.90469 1.99056 1.83775 1.99379 1.82388 1.86736 1.89796 2.02012 1.95290 1.89544 2.08941 2.22781 1.96596 1.91411 2.15432 2.21442 1.96164 1.94824 1.84989 1.88585 1.91712 1.90036 2.14537 2.15343 1.98436 2.14383 2.00866 2.13066 2.10046 2.12190 2.06082 2.09701 2.21055 1.97562 -2.09268 0.04647 2.17366 -0.03875 -2.18971 2.04928 -1.05588 1.06630 3.13293 -1.86089 2.39661 0.19714 1.19269 -0.83300 -3.03247 -0.07118 3.07711 -3.12420 0.02409 -3.07099 0.07936 -0.02135 3.12901 3.13175 -0.01657 -0.00393 3.13093 -3.13640 0.00456 -0.00076 3.14020 3.10808 -0.03911 -1.07299 2.06300 1.04196 -2.10523 0.01376 -3.10180 2.06237 -1.05320 -2.03690 1.13072 1.02971 -1.12767 3.08465 -0.99449 3.13131 1.06045 3.07557 0.91818 -1.15268 -3.13174 -0.01730 0.01600 3.13043 0.00773 -3.13227 3.13996 -0.00004 -3.14151 0.00076 -0.00146 3.14081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000032 0.006846 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.216461e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 14 14 15 15 10 8 9 12 25 13 16 8 13 14 13 16 23 10 17 11 12 18 11 19 20 21 15 22 16 24 1.7922 1.4809 1.5051 1.4549 0.9919 1.259 1.2615 1.4778 1.4289 1.3955 1.3988 1.4334 1.0255 1.5188 1.1043 1.5136 1.5453 1.1105 1.3499 1.0909 1.11 1.1035 1.3696 1.0935 1.4641 1.09 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 8 12 8 8 13 13 13 16 2 2 2 6 6 10 2 2 2 11 11 12 1 1 8 9 9 10 3 3 3 9 9 20 4 4 6 6 6 15 14 14 16 5 5 7 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 25 13 14 14 16 23 23 6 10 17 10 17 17 11 12 18 12 18 18 8 11 11 10 19 19 9 20 21 20 21 21 6 7 7 15 22 22 16 24 24 7 15 15 109.8649 107.7156 117.1703 121.0194 121.6113 128.2993 115.3948 116.305 110.9069 103.2698 109.1512 114.0327 105.2723 114.2495 104.4969 106.9642 108.7501 115.7493 111.887 108.6253 119.7231 127.6404 112.6355 109.6654 123.4336 126.8824 112.374 111.6304 106.0016 108.0411 109.8647 108.8764 122.9242 123.3738 113.7009 122.8205 115.0892 122.0881 120.3593 121.5784 118.0622 120.1539 126.6504 113.1953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 8 8 8 25 25 25 13 13 13 14 14 14 8 8 14 14 8 8 13 13 16 16 23 23 13 13 23 23 2 2 6 6 17 17 2 2 12 12 18 18 2 2 2 11 11 11 18 18 18 1 1 8 8 6 6 22 22 14 14 24 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 6 10 17 11 12 18 9 20 21 2 10 17 2 10 17 4 7 4 7 15 22 15 22 4 6 4 6 5 15 5 15 1 11 1 11 1 11 10 19 10 19 10 19 3 20 21 3 20 21 3 20 21 9 19 9 19 16 24 16 24 5 7 5 -119.9262 2.622 124.533 -2.1796 -125.41 117.4496 -60.6555 60.9129 179.3232 -106.5838 137.3522 11.3432 68.3707 -47.6934 -173.7023 -4.0961 176.2656 -179.0187 1.343 -175.9372 4.5876 -1.2086 179.3161 179.3902 -0.9734 -0.2597 179.3767 -179.856 0.3589 -0.2088 180.0061 178.1126 -2.2147 -61.4497 118.2229 59.6938 -120.6336 0.7639 -177.7608 118.1061 -60.4186 -116.7313 64.744 58.8871 -64.7076 176.6421 -57.0702 179.3351 60.6848 176.1096 52.5149 -66.1354 -179.4436 -0.9828 0.9154 179.3762 0.5109 -179.4165 179.95 0.0226 -179.8395 -0.0711 0.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.56029999999987 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.942544 0.000000 4.782907 3.208355 0.000000 4.268862 3.763877 6.260748 0.000000 6.638421 6.125239 9.229075 4.579258 0.000000 3.323286 2.365947 5.249799 2.314070 4.073101 0.000000 5.107572 4.559920 7.568731 2.311070 2.268242 2.414225 0.000000 2.776688 1.445586 3.846639 2.766960 5.557860 1.487065 3.768381 0.000000 3.980302 1.475234 2.461805 5.073043 7.057528 3.377860 5.723309 2.393305 0.000000 1.679839 2.342540 3.526449 3.954782 6.361706 2.505201 4.796821 1.522687 2.328227 0.000000 2.724327 2.366967 2.756957 5.081403 7.151368 3.389833 5.785035 2.363382 1.509962 1.338665 0.000000 5.021073 2.410869 1.425896 5.989357 8.424295 4.676716 6.962136 3.486239 1.536664 3.466080 2.568309 0.000000 4.097497 3.446014 6.295040 1.214585 3.581533 1.445310 1.405709 2.507419 4.674829 3.657390 4.706949 5.817760 0.000000 3.897121 2.934500 5.802229 3.584068 3.606270 1.405656 2.783050 2.520045 3.544678 3.065123 3.597954 5.012163 2.483010 0.000000 4.937121 4.178913 7.140491 4.071493 2.408453 2.404800 2.437969 3.765243 4.840703 4.352849 4.919853 6.290273 2.857483 1.352851 0.000000 5.550860 4.949792 8.028995 3.646733 1.209245 2.868341 1.448573 4.353952 5.887708 5.174233 5.970102 7.257718 2.532983 2.464668 1.456523 0.000000 3.125761 2.072448 4.002403 2.275514 5.998337 2.142756 3.940289 1.121577 3.166121 2.242977 3.161484 3.893602 2.542548 3.436016 4.544008 4.840479 0.000000 4.642280 2.067401 3.371899 5.597599 6.830219 3.634266 5.826370 3.061251 1.112037 3.051882 2.198259 2.201743 4.991475 3.378938 4.533754 5.729165 3.979838 0.000000 3.103290 3.393933 2.940154 6.092159 7.989504 4.386604 6.744159 3.420704 2.269463 2.185755 1.080056 2.979441 5.712024 4.443279 5.705641 6.837113 4.166027 2.750209 0.000000 5.669357 2.433375 2.085077 5.843172 8.412345 4.796460 6.892266 3.682783 2.181793 4.078300 3.431051 1.108797 5.762086 5.243122 6.447729 7.277863 3.902900 2.722805 4.009543 0.000000 5.765381 3.339276 1.991263 7.024699 9.116028 5.537638 7.828997 4.449892 2.197851 4.254995 3.129099 1.108436 6.761101 5.659148 6.890436 7.977688 4.960898 2.432264 3.225114 1.815626 0.000000 3.844996 2.770350 5.279320 4.439746 4.548536 2.129174 3.879207 2.672240 2.910743 2.812835 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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 -100.74300 -18.79901 -18.77661 -18.76308 -18.75554 -14.07754 -14.05491 -10.05741 -10.02911 -10.02547 -9.99058 -9.98763 -9.98652 -9.96512 -9.94746 -9.92896 -9.22441 -7.04980 -7.03629 -7.03530 -1.02030 -1.00081 -0.99463 -0.95894 -0.90721 -0.86302 -0.85393 -0.75322 -0.74391 -0.71088 -0.64861 -0.63962 -0.59610 -0.57011 -0.55616 -0.52870 -0.52011 -0.49122 -0.48709 -0.46836 -0.45604 -0.44044 -0.43174 -0.42567 -0.41535 -0.40161 -0.39514 -0.37855 -0.37525 -0.37197 -0.36652 -0.35887 -0.33251 -0.33072 -0.29840 -0.29220 -0.26748 -0.25960 -0.25588 -0.24868 -0.23606 -0.22730 -0.22329 -0.08629 -0.06664 -0.03826 -0.00033 0.01791 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7.211535 8.207371 4.876179 2.544823 2.910650 1.800642 0.000000 3.586182 2.980968 5.446400 4.466627 4.580185 2.106480 3.815275 2.636786 3.187780 2.671825 2.989282 4.728554 3.416672 1.093457 2.159335 3.468979 3.678368 3.022027 3.672568 5.131430 5.260739 0.000000 5.947254 5.329308 7.835732 2.534234 2.527390 3.288795 1.025492 4.529110 6.644253 5.673611 6.733610 7.770462 2.058785 3.749801 3.347299 2.099796 4.443613 6.906529 7.712551 7.883793 8.728925 4.840465 0.000000 5.456854 5.075436 7.814849 5.236660 2.730388 3.418845 3.413895 4.651731 5.580284 5.008633 5.506616 7.080186 3.977691 2.151181 1.089999 2.198458 5.467450 5.238985 6.138874 7.284521 7.666578 2.521305 4.262010 0.000000 4.932399 2.496958 0.991925 4.851892 8.484395 4.515710 6.474587 3.144166 2.666537 3.509334 3.311478 1.994763 5.147621 5.448889 6.723261 7.259663 2.955047 3.643354 4.017604 2.387639 2.875760 5.297750 7.093728 7.523823 0.000000 0.7896537 0.2795858 0.2580012 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= 181 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6287 LenP2D= 20918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.73D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.39087146464 -1217.01127384816 0.379597616477 -1217.65315140488 -0.641877556721 -1217.72273809450 -0.069586689623 -1217.76478199400 -0.042043899496 -1217.77374227008 -0.008960276077 -1217.77436888852 -0.000626618443 -1217.77441434555 -0.000045457025 -1217.77442490271 -0.000010557167 -1217.77450459570 -0.000079692989 -1217.77450391906 0.000000676638 -1217.77450508633 -0.000001167267 -1217.77450514940 -0.000000063074 -1217.77450521448 -0.000000065074 -1217.77450521825 -0.000000003770 -1217.77450521864 -0.000000000392 -1217.77450521867 -0.000000000030 -1217.77450521870 -0.000000000028 -1217.77450522 18 1.213922575270e+03 -5.324833869172e+03 1.663663572074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39056234e+00 -7.61314404e-01 -4.73421813e-01 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 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014788092 0.036888707 -0.041340092 -0.000766716 0.001608887 0.011489426 -0.016167075 0.018169875 -0.006842411 -0.014105655 0.058362046 0.028452249 0.075121153 -0.026936032 -0.004706932 0.013652695 0.002574494 -0.003035698 -0.018909769 -0.007496911 -0.005283705 0.007623246 0.002299371 0.006868650 -0.000097451 -0.012066103 0.005547916 -0.005249108 -0.020417379 0.036525370 -0.008056229 -0.013025467 0.005106037 -0.007622646 -0.018183729 0.000981271 0.010653726 -0.045042255 -0.023365727 -0.017866161 0.014786753 0.004471648 0.014952878 -0.014523205 -0.005466888 -0.056924588 0.034684313 0.010448954 0.010024204 -0.006394328 -0.011467073 -0.006358619 -0.001120338 -0.001985586 -0.002879723 -0.000067276 -0.006740864 0.004478055 -0.006210424 -0.000934333 0.005621386 -0.001297695 0.002228048 0.002609806 0.002268241 0.000854313 -0.004182296 -0.004268161 -0.002651779 -0.002391665 -0.000590364 -0.000076760 0.002052462 0.005996977 0.000923967 0.075121153 0.018995750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.79840103970 -1217.79842228713 -0.000021247428 -1217.79842107784 0.000001209288 -1217.79842268717 -0.000001609334 -1217.79842274762 -0.000000060452 -1217.79842277149 -0.000000023862 -1217.79842277362 -0.000000002130 -1217.79842277367 -0.000000000056 -1217.79842277371 -0.000000000036 -1217.79842277 9 1.213178604541e+03 -5.298453209862e+03 1.650836236467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -100.740017 -18.809617 -18.776201 -18.769493 -18.757939 -14.089628 -14.066551 -10.066201 -10.034257 -10.031131 -9.999563 -9.996984 -9.990831 -9.971596 -9.955646 -9.936646 -9.218799 -7.044865 -7.030781 -7.030127 -1.010028 -0.988356 -0.968253 -0.945506 -0.915577 -0.867968 -0.829282 -0.756176 -0.746986 -0.716313 -0.658485 -0.649091 -0.606992 -0.574356 -0.557715 -0.529739 -0.519562 -0.492273 -0.485087 -0.464863 -0.455593 -0.442126 -0.434568 -0.423342 -0.414260 -0.407709 -0.391576 -0.381202 -0.372330 -0.369370 -0.367472 -0.350207 -0.333035 -0.328097 -0.300282 -0.294069 -0.269696 -0.261715 -0.258812 -0.250606 -0.237601 -0.232430 -0.225775 -0.094184 -0.074523 -0.056421 -0.041986 0.011131 0.036657 0.046300 0.058216 0.065453 0.072604 0.095649 0.097989 0.100656 0.109630 0.113398 0.120679 0.124279 0.141434 0.148032 0.158486 0.171092 0.173462 0.179830 0.205123 0.207929 0.231033 0.233708 0.252814 0.266952 0.274817 0.278746 0.287055 0.294729 0.301498 0.305531 0.313082 0.320467 0.326323 0.331973 0.338473 0.342994 0.350987 0.368184 0.373289 0.395430 0.404691 0.415218 0.427678 0.442029 0.444834 0.452019 0.474133 0.492374 0.509553 0.522105 0.535424 0.553113 0.566391 0.575863 0.608510 0.644183 0.659205 0.665911 0.683632 0.688368 0.706218 0.725224 0.745746 0.754264 0.762316 0.768319 0.783092 0.800606 0.806081 0.822372 0.834892 0.852786 0.880233 0.886081 0.914289 0.932106 0.945905 0.968992 0.979017 0.995895 1.020696 1.032176 1.050506 1.077417 1.096038 1.114268 1.136044 1.184719 1.219323 1.237259 1.319730 1.360833 1.391980 1.453887 1.617807 1.649148 1.684665 1.752230 5.852290 5.869413 5.876851 8.822402 22.265639 22.353526 22.377897 22.461078 22.482261 22.518768 22.577715 22.659867 22.671050 31.436810 31.456973 41.463179 41.509366 41.524293 41.543393 217.733637 137.016852 29.117558 29.118843 29.117411 29.117383 22.044422 22.043650 15.958767 15.959428 15.958041 15.955116 15.958845 15.955738 15.959082 15.954308 15.953771 21.398499 20.478974 20.497950 20.498456 2.212838 2.343426 2.557714 2.549029 2.268576 2.206657 2.518562 1.732884 2.144670 1.945316 1.750464 1.609833 1.885449 1.684299 1.523806 1.600533 1.597281 1.510122 1.412214 1.466366 1.562205 1.371189 1.706457 1.489471 1.415362 1.931338 1.560034 1.914297 1.782747 2.263960 1.671705 1.665540 2.011872 1.962577 2.176910 2.349225 2.267662 2.044178 2.167000 2.195385 2.124916 1.943519 2.428623 1.853110 1.657088 2.278114 2.769471 2.027165 2.112441 1.778574 1.595561 1.504143 1.703882 1.837241 1.752770 1.552999 1.955989 1.548508 2.271973 1.888081 1.641785 1.543205 1.429868 1.517227 1.655165 1.729787 1.776036 1.754274 1.608550 1.561402 1.933937 1.778435 1.572037 1.596279 1.833397 1.647517 1.664823 1.722889 1.561778 2.288690 1.994914 1.953541 2.021183 2.103402 1.908699 2.096013 1.728910 2.007255 2.192247 1.690661 1.657260 1.996325 2.556650 2.695493 2.160654 2.846024 2.207437 2.671582 2.276503 2.646972 2.445929 2.550877 2.359206 2.619126 2.565135 2.822976 2.799854 2.893249 2.542974 2.627229 2.702079 2.625443 2.624259 2.621917 2.848610 2.727338 2.829360 2.643059 2.979371 2.752086 2.731538 2.916893 2.971029 2.973626 2.964404 2.987474 2.909814 2.920182 2.681403 2.909059 2.820562 3.042308 2.719713 3.293469 2.946507 3.031940 3.017086 2.918628 2.950981 3.402984 3.234545 3.921594 4.779285 5.143444 5.187762 5.196069 16.514883 16.547854 16.544546 34.894496 57.402429 57.400685 57.398743 57.406025 57.394401 57.389488 57.390750 57.394823 57.398293 80.075135 80.075233 105.852364 105.845281 105.844073 105.843372 561.987509 1.213178604541D+03 PT1553.500S 2017-10-25T18:09:43.000+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 22 23 24 25 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.078835 -0.251833 -0.416976 -0.226157 -0.203276 -0.194380 -0.431195 -0.097406 -0.113100 -0.198533 -0.172359 -0.349275 0.239906 0.024216 -0.341304 0.166637 0.296355 0.228742 0.293086 0.231938 0.214226 0.256510 0.359306 0.252680 0.353355 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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 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97502 1.00946 1.09622 0.92155 1.80136 1.79642 1.78939 0.22726 0.22774 0.22812 0.90731 0.84354 0.75591 0.92066 0.83039 0.69109 1.13246 0.85927 0.94961 0.92751 1.11718 1.14645 1.12435 0.32010 0.32037 0.37671 1.13236 0.85949 0.94874 0.90220 1.17468 0.98003 1.28259 0.41075 0.25320 0.47905 1.13252 0.85918 0.97404 0.86044 1.26707 1.03953 1.07361 0.42180 0.26880 0.35938 1.13254 0.85915 0.97721 0.85570 1.03904 1.23382 1.09660 0.22168 0.42574 0.39431 1.15919 0.83103 0.82779 0.69890 0.96778 1.01868 1.10717 0.10329 0.13502 0.32957 1.15921 0.83105 0.83272 0.73048 0.97551 1.02888 1.10938 0.12737 0.21563 0.39619 1.17447 0.81399 0.74908 0.57375 0.76385 0.92733 0.83917 0.01034 0.16093 0.06099 1.17450 0.81400 0.75170 0.57106 0.80568 0.90780 0.82570 0.03490 0.16147 0.05134 1.17449 0.81394 0.74989 0.59046 0.89816 0.84776 0.79676 0.13268 0.11724 0.01449 1.17440 0.81410 0.75489 0.50063 0.86647 0.83192 0.90414 0.13919 0.07072 0.10222 1.17441 0.81423 0.74474 0.61541 0.90060 0.73943 0.94835 0.13396 0.05843 0.19868 1.17445 0.81439 0.79540 0.11752 0.85028 0.84865 0.80514 0.13053 0.07635 0.13914 1.17442 0.81417 0.77271 0.41772 0.97576 0.81750 0.79106 -0.00577 0.06169 0.17404 1.17429 0.81420 0.74704 0.54555 0.89201 0.91441 0.84536 -0.02050 0.18729 0.21807 1.17456 0.81414 0.79613 0.23272 0.88609 0.81827 0.78185 0.05975 0.12485 0.15562 0.50370 0.20694 0.51150 0.26545 0.50646 0.21790 0.51208 0.26681 0.51278 0.27163 0.51172 0.23117 0.48078 0.15465 0.50682 0.23481 0.48316 0.15659 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 24 25 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.010722 -0.274013 -0.423087 -0.256380 -0.235774 -0.178423 -0.406418 -0.073898 -0.098143 -0.135873 -0.158681 -0.328246 0.248151 0.006696 -0.317713 0.156024 0.289360 0.223058 0.275644 0.221113 0.215584 0.257114 0.364571 0.258369 0.360246 0.00000 -1.45944678e+00 -1.33392960e+00 -6.09394156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7095 -3.3905 -1.5489 5.2588 -120.8548 -98.0786 -99.8051 14.1769 1.6674 1.7627 -14.6087 8.1676 6.4411 14.1769 1.6674 1.7627 -41.3786 -39.1616 54.0168 -2.8207 -8.0116 11.1376 7.3135 -11.0368 6.8773 1.5173 -4826.3799 -743.8124 -967.5741 412.4458 52.0114 -0.5809 37.1323 -55.2087 41.1291 -726.4271 -761.3893 -283.0570 46.7258 -47.4722 10.6882 0 -1217.7984228 9.364E-9 8.099E-5 -10.861201,6.0724034,4.7887976,10.5401787,1.2397022,1.3104885 C01 [X(C9H9Cl1N2O4)] -1.4594468 -1.3339296 -0.6093942 @ 0.000042830 0.000038910 -0.000067174 -0.000048839 -0.000058196 0.000064821 -0.000038193 0.000043669 0.000035222 -0.000050217 0.000075710 0.000052001 0.000089616 -0.000096926 0.000171026 -0.000116403 0.000007222 0.000058753 -0.000075146 -0.000071155 0.000096860 0.000191986 0.000075423 -0.000101872 0.000005973 0.000055992 0.000011599 -0.000063530 -0.000090445 0.000099491 -0.000011325 -0.000002505 -0.000017353 0.000044745 -0.000068287 -0.000036685 0.000107139 -0.000091220 -0.000075518 -0.000012766 0.000047468 0.000004264 0.000040190 -0.000119377 0.000119440 -0.000082297 0.000263339 -0.000382804 -0.000017034 -0.000009415 0.000013806 0.000001057 -0.000027748 0.000002671 -0.000006202 0.000016467 -0.000003482 -0.000012069 0.000019568 -0.000014049 -0.000006067 -0.000014250 -0.000018597 0.000014901 -0.000007969 -0.000015418 0.000018986 -0.000008194 0.000004728 -0.000029042 -0.000012109 0.000020979 0.000011705 0.000034026 -0.000022709 235.56029999999987 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000188383 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.56029999999987 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7290.inp" -scrdir="/scratch/" chk=000188383-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 000188383 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 2 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 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| 0.000407 0.000089 0.031553 0.011280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.038364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.6399129085 186 432 186 63 63 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 25 25 25 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 0 0 235.56029999999987 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.065944 0.000000 4.998514 2.885124 0.000000 4.569318 3.700685 5.663862 0.000000 6.674789 6.237146 9.045547 4.676615 0.000000 3.360322 2.436990 5.016762 2.362671 4.126314 0.000000 5.176720 4.524548 7.141082 2.340766 2.337275 2.367499 0.000000 2.866700 1.480901 3.596096 2.801155 5.601616 1.477810 3.719813 0.000000 4.100699 1.505143 2.493288 5.084039 7.243236 3.494068 5.758177 2.444044 0.000000 1.792182 2.352123 3.579680 4.085559 6.428304 2.513761 4.804598 1.518831 2.342757 0.000000 2.826494 2.386866 3.045320 5.174348 7.279875 3.454744 5.816965 2.388986 1.513626 1.349903 0.000000 5.147160 2.451673 1.454943 5.928910 8.607787 4.782277 6.970893 3.543728 1.545305 3.490811 2.590622 0.000000 4.240053 3.406242 5.835683 1.258986 3.660389 1.428861 1.398793 2.480730 4.703648 3.700038 4.755455 5.810756 0.000000 3.766775 3.090695 5.782831 3.623907 3.643898 1.395534 2.724316 2.501399 3.755854 3.008057 3.663799 5.233721 2.465666 0.000000 4.836324 4.327609 7.107200 4.146664 2.437245 2.428045 2.418990 3.774083 5.051194 4.337021 5.005506 6.518340 2.887693 1.369641 0.000000 5.542324 5.016289 7.803207 3.689859 1.261531 2.867477 1.433418 4.343246 6.027835 5.187791 6.050138 7.392836 2.548853 2.458979 1.464109 0.000000 3.168559 2.117944 3.612440 2.230932 5.976179 2.064768 3.828896 1.104344 3.211053 2.214544 3.170862 3.959409 2.440771 3.359699 4.492512 4.760041 0.000000 4.775561 2.138499 3.429833 5.691403 7.149531 3.851894 5.975118 3.160788 1.110487 3.086965 2.185731 2.171930 5.119943 3.740534 4.894351 6.006504 4.068478 0.000000 3.147030 3.436737 3.520108 6.200801 8.110991 4.443313 6.778794 3.446296 2.302352 2.186343 1.090940 3.045820 5.766096 4.489074 5.771707 6.911617 4.176394 2.735744 0.000000 6.054246 2.703483 2.130617 6.154191 8.704152 5.130225 7.129395 4.053698 2.163900 4.319537 3.512187 1.109983 6.045727 5.554377 6.736753 7.541437 4.438369 2.429783 4.042004 0.000000 5.529471 3.420487 2.054198 6.927515 9.418109 5.623596 7.886134 4.394023 2.182784 4.012527 2.862781 1.103494 6.752321 5.924321 7.211535 8.207370 4.876178 2.544823 2.910650 1.800642 0.000000 3.586182 2.980967 5.446401 4.466627 4.580185 2.106480 3.815275 2.636785 3.187780 2.671825 2.989282 4.728553 3.416672 1.093456 2.159335 3.468979 3.678368 3.022028 3.672568 5.131430 5.260740 0.000000 5.947254 5.329308 7.835733 2.534234 2.527390 3.288795 1.025492 4.529110 6.644253 5.673611 6.733610 7.770462 2.058785 3.749801 3.347299 2.099797 4.443614 6.906530 7.712551 7.883793 8.728925 4.840465 0.000000 5.456855 5.075436 7.814850 5.236660 2.730388 3.418844 3.413896 4.651731 5.580284 5.008633 5.506617 7.080186 3.977691 2.151181 1.089999 2.198457 5.467449 5.238985 6.138873 7.284521 7.666578 2.521305 4.262010 0.000000 4.932400 2.496958 0.991926 4.851893 8.484396 4.515710 6.474587 3.144167 2.666537 3.509335 3.311478 1.994763 5.147621 5.448889 6.723262 7.259662 2.955047 3.643355 4.017604 2.387639 2.875760 5.297751 7.093728 7.523824 0.000000 C9H9ClN2O4 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 0 0 235.56029999999987 AuxInfo=1/0/N:15,14,11,12,9,10,16,8,13,1,7,6,3,5,4,2/CRV:1.3,2.3,3.3,6.3,7.3,9.3,14.1,15.1/rA:25ClOOO1O1NNCCC3C3CC3C3C3C3HHHHHHHHH/rB:;;;;;;s2s6;s2;s1s8;s9s10;s3s9;s4s6s7;s6;s14;s5s7s15;s8;s9;s11;s12;s12;s14;s7;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7896537 0.2795858 0.2580012 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= 7021 NPrTT= 35873 LenC2= 6287 LenP2D= 20918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.73D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1217.41867527968 -1216.24723887934 1.171436400343 -1217.02085574056 -0.773616861222 -1217.72330848375 -0.702452743190 -1217.71438770033 0.008920783420 -1217.73668538844 -0.022297688108 -1217.79695326360 -0.060267875162 -1217.79818611912 -0.001232855518 -1217.79829717956 -0.000111060439 -1217.79834699096 -0.000049811405 -1217.79835189965 -0.000004908683 -1217.79845007229 -0.000098172646 -1217.79845022726 -0.000000154972 -1217.79845011332 0.000000113943 -1217.79845052195 -0.000000408630 -1217.79845057126 -0.000000049307 -1217.79845057304 -0.000000001779 -1217.79845057316 -0.000000000122 -1217.79845057318 -0.000000000019 -1217.79845057318 -0.000000000007 -1217.79845057 20 1.213178358613e+03 -5.298452584979e+03 1.650835862885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.93D-15 1.28D-09 XBig12= 3.64D+02 1.19D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.93D-15 1.28D-09 XBig12= 1.87D+02 1.86D+00. 75 vectors produced by pass 2 Test12= 9.93D-15 1.28D-09 XBig12= 1.00D+00 1.38D-01. 75 vectors produced by pass 3 Test12= 9.93D-15 1.28D-09 XBig12= 9.96D-04 3.59D-03. 68 vectors produced by pass 4 Test12= 9.93D-15 1.28D-09 XBig12= 2.66D-07 5.74D-05. 11 vectors produced by pass 5 Test12= 9.93D-15 1.28D-09 XBig12= 2.23D-11 4.78D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.28D-09 XBig12= 3.62D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.138 5.617 99.870 3.178 1.679 118.876 329.092 11.912 165.851 -5.236 6.227 244.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.800S 2017-10-25T18:15:24.000+02:00 -100.74002 -18.80963 -18.77620 -18.76950 -18.75795 -14.08964 -14.06656 -10.06621 -10.03426 -10.03114 -9.99956 -9.99699 -9.99085 -9.97160 -9.95565 -9.93666 -9.21880 -7.04487 -7.03078 -7.03013 -1.01003 -0.98836 -0.96826 -0.94551 -0.91558 -0.86797 -0.82928 -0.75618 -0.74699 -0.71631 -0.65849 -0.64910 -0.60699 -0.57436 -0.55772 -0.52974 -0.51956 -0.49227 -0.48509 -0.46486 -0.45560 -0.44213 -0.43457 -0.42334 -0.41426 -0.40771 -0.39158 -0.38120 -0.37233 -0.36937 -0.36747 -0.35021 -0.33304 -0.32810 -0.30028 -0.29407 -0.26970 -0.26171 -0.25882 -0.25061 -0.23761 -0.23243 -0.22578 -0.09419 -0.07452 -0.05642 -0.04199 0.01112 0.03665 0.04628 0.05821 0.06545 0.07260 0.09564 0.09798 0.10065 0.10962 0.11339 0.12067 0.12427 0.14143 0.14802 0.15848 0.17108 0.17345 0.17983 0.20511 0.20791 0.23101 0.23368 0.25277 0.26694 0.27479 0.27874 0.28705 0.29471 0.30148 0.30552 0.31303 0.32044 0.32631 0.33195 0.33846 0.34297 0.35097 0.36814 0.37328 0.39542 0.40468 0.41520 0.42767 0.44201 0.44484 0.45199 0.47412 0.49236 0.50956 0.52209 0.53542 0.55312 0.56639 0.57587 0.60851 0.64419 0.65921 0.66591 0.68362 0.68838 0.70621 0.72523 0.74574 0.75426 0.76231 0.76834 0.78309 0.80058 0.80607 0.82237 0.83490 0.85278 0.88023 0.88606 0.91431 0.93210 0.94589 0.96898 0.97902 0.99589 1.02071 1.03217 1.05049 1.07742 1.09604 1.11425 1.13602 1.18472 1.21933 1.23726 1.31972 1.36084 1.39198 1.45387 1.61780 1.64914 1.68468 1.75221 5.85229 5.86941 5.87687 8.82241 22.26563 22.35352 22.37789 22.46108 22.48225 22.51877 22.57772 22.65986 22.67104 31.43680 31.45696 41.46317 41.50936 41.52429 41.54339 217.73364 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 24 25 Cl O O O O N N C C C C C C C C C H H H H H H H H H 0.010717 -0.273915 -0.423059 -0.256351 -0.235772 -0.178353 -0.406462 -0.074074 -0.098192 -0.135881 -0.158622 -0.328238 0.248156 0.006600 -0.317698 0.156054 0.289384 0.223032 0.275645 0.221120 0.215587 0.257141 0.364575 0.258351 0.360254 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 O O O O N N C C C C C C C C C 0.010717 -0.273915 -0.062806 -0.256351 -0.235772 -0.178353 -0.041887 0.215310 0.124840 -0.135881 0.117023 0.108470 0.248156 0.263741 -0.059347 0.156054 0.00000 -1.46048636e+00 1.17932578e-01 -1.46077278e+00 1.77137998e+02 5.61663475e+00 9.98697995e+01 3.17818792e+00 1.67878094e+00 1.18876322e+02 -7.1210 -3.3221 0.0005 0.0008 0.0022 5.6097 32.2583 34.2692 47.2418 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 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|A|A|A|A|A|A 32.2085 34.2664 47.2256 77.9257 113.8719 119.7382 166.7714 174.6847 187.0886 257.8590 289.7510 301.6725 368.5749 382.8992 404.7858 419.0700 429.8323 506.3710 515.0049 554.4601 596.2032 634.4603 686.5745 703.1217 735.8674 744.5640 771.8417 789.3901 810.0399 818.9643 851.2420 858.0294 873.3458 938.7049 940.1645 951.6635 954.1428 1020.7644 1042.7959 1058.7823 1094.1071 1155.1213 1167.9682 1208.6302 1224.7632 1248.3751 1262.1449 1275.4023 1306.1564 1322.8384 1345.9710 1363.7287 1374.7481 1379.3777 1434.3097 1458.2673 1606.6477 1645.2036 1651.1100 1672.4332 2965.4385 2982.3568 3049.6964 3077.9307 3167.6552 3204.4547 3215.8745 3521.7679 3552.0629 7.4710 6.4487 8.8250 8.8902 5.8604 6.1426 6.1400 5.1190 7.1659 4.7008 3.9052 7.0775 5.9471 3.6548 4.0046 5.2500 1.4380 4.2967 6.6693 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