Gaussian 09 GINC-KIMIK2068 CBGUSER 000232366 EM64L-G09RevD.01 20-Dec-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 237.01849999999985 0 1 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31095.inp" -scrdir="/scratch/" chk=000232366.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 000232366 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 8 13 7 12 12 9 12 22 7 8 16 17 18 19 20 21 10 11 13 23 14 24 15 15 25 26 1.7969 1.7284 1.4623 1.3854 1.211 1.4285 1.4005 1.0263 1.5262 1.5168 1.1111 1.1155 1.1038 1.1083 1.1069 1.1071 1.4108 1.4066 1.3932 1.0881 1.3953 1.0957 1.3955 1.3995 1.0918 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 12 7 7 7 8 8 16 3 3 3 6 6 18 1 1 1 6 6 20 5 5 10 9 9 13 9 9 14 3 3 4 2 2 10 11 11 15 13 13 14 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 22 22 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 23 23 14 24 24 4 5 5 10 15 15 15 25 25 14 26 26 116.689 124.6969 117.7641 117.538 111.617 109.7039 109.4692 110.7976 109.5338 105.5337 109.7204 108.8174 100.3353 112.878 113.2671 111.0292 109.4988 107.2538 107.239 112.5771 111.6753 108.3633 116.9592 122.3301 120.7107 117.8219 121.7131 120.465 119.4302 120.4953 120.0745 124.0467 106.6479 129.305 118.4178 118.8287 122.7536 121.0172 119.427 119.5558 118.2665 120.8535 120.8801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 12 12 22 22 9 9 22 22 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 2 2 10 10 11 11 25 25 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 12 12 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 18 19 4 5 10 11 10 11 3 4 3 4 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 23 13 23 14 24 14 24 2 15 2 15 15 25 15 25 14 26 14 26 13 26 13 26 74.0005 -49.9489 -166.5326 -1.3117 178.8744 -179.6311 0.3508 0.7386 -179.2795 -179.7841 0.4151 -0.153 -179.9538 177.8039 -60.6516 66.6061 54.6015 176.146 -56.5963 -60.7592 60.7853 -171.957 -62.7147 56.4941 178.6622 59.8638 179.0727 -58.7593 175.8859 -64.9053 57.2628 179.9667 -0.0383 -0.0155 179.9795 -179.9701 0.0933 0.0111 -179.9254 -179.9897 0.0037 0.0152 -179.9913 0.0054 -179.9778 179.9422 -0.041 -179.9944 -0.0152 0.0122 179.9913 -0.0168 -179.9959 179.9665 -0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6043 LenP2D= 19451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.83D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.00545 0.00830 0.01315 0.01496 0.01683 0.01782 0.01875 0.01993 0.02057 0.02077 0.02111 0.02117 0.02131 0.02144 0.02164 0.03613 0.04687 0.04873 0.05127 0.05612 0.05689 0.06786 0.08355 0.11551 0.12199 0.13772 0.15111 0.15896 0.16000 0.16000 0.16002 0.16017 0.16032 0.18286 0.21767 0.22038 0.22248 0.22571 0.23066 0.23614 0.24218 0.24881 0.25001 0.25640 0.28192 0.29714 0.29928 0.31574 0.32025 0.32494 0.32769 0.32903 0.32953 0.33113 0.33402 0.34608 0.34842 0.34988 0.35041 0.37962 0.41073 0.41809 0.43331 0.43869 0.44895 0.45728 0.46013 0.47460 0.48925 0.50307 0.89148 RFO step: Lambda=-3.51873452D-06. 1 2 3 0.00246275 0.00000525 0.00000000 0.00000502 0.00000452 0.00000452 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 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 3.58907 3.45117 2.80799 2.66351 2.37600 2.68261 2.61759 1.93288 2.90350 2.88754 2.08760 2.09436 2.08867 2.07962 2.08078 2.07789 2.68618 2.68422 2.65184 2.06989 2.66558 2.06240 2.65968 2.67172 2.06956 2.06530 2.01483 2.22918 2.05305 2.00095 1.96942 1.91646 1.89921 1.92136 1.87166 1.88317 1.93079 1.90155 1.81861 1.93715 1.94646 1.92554 1.94058 1.83290 1.82860 1.97034 1.95550 1.92695 2.04132 2.14739 2.09448 2.07513 2.11030 2.09776 2.07922 2.08923 2.11473 2.17187 1.87764 2.23366 2.06469 2.07951 2.13898 2.12648 2.07910 2.07761 2.05209 2.11034 2.12076 1.42803 -0.70599 -2.76122 0.01997 -3.12641 -3.12805 0.01305 0.01692 -3.12516 -3.13969 -0.00310 -0.00139 3.13519 3.13242 -1.03771 1.11694 0.98195 3.09501 -1.03353 -1.07564 1.03742 -3.09112 -1.11478 0.94002 3.12868 1.03296 3.08776 -1.00677 3.07733 -1.15106 1.03760 3.14141 0.00034 0.00030 -3.14078 -3.14125 0.00103 -0.00017 -3.14106 -3.14109 -0.00025 -0.00001 3.14083 -0.00002 -3.14081 3.14087 0.00008 3.14090 -0.00122 0.00007 3.14113 0.00007 -3.14098 3.14086 -0.00019 0.00050 -0.00020 -0.00007 -0.00038 -0.00108 0.00030 0.00017 -0.00015 0.00006 -0.00019 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00005 0.00014 0.00004 0.00032 -0.00005 0.00010 -0.00004 0.00006 0.00029 0.00001 0.00000 -0.00015 0.00002 -0.00006 0.00004 0.00016 -0.00005 -0.00008 -0.00004 0.00004 -0.00004 -0.00016 0.00004 0.00006 0.00000 0.00006 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00006 -0.00005 -0.00007 0.00005 0.00002 -0.00002 0.00003 -0.00001 0.00006 -0.00001 -0.00005 0.00007 -0.00022 0.00015 0.00004 -0.00001 -0.00003 -0.00004 0.00000 0.00005 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00005 -0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00006 -0.00001 -0.00002 -0.00008 -0.00003 0.00010 0.00004 0.00009 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00071 0.00001 -0.00013 -0.00050 0.00020 0.00016 0.00000 -0.00006 0.00001 0.00001 0.00010 -0.00008 0.00007 -0.00001 0.00003 0.00004 -0.00015 -0.00002 -0.00015 -0.00015 0.00006 -0.00014 0.00002 -0.00003 -0.00009 0.00083 -0.00043 0.00001 0.00042 0.00024 -0.00001 -0.00027 0.00001 0.00048 -0.00048 -0.00014 -0.00003 -0.00019 0.00011 0.00006 0.00016 0.00004 0.00019 -0.00006 -0.00003 0.00011 -0.00023 0.00017 -0.00025 0.00008 -0.00020 0.00015 0.00005 0.00008 0.00002 -0.00009 0.00020 -0.00008 -0.00004 -0.00002 -0.00010 0.00011 -0.00010 -0.00001 0.00011 0.00002 0.00001 -0.00003 -0.00021 -0.00024 -0.00031 -0.00042 -0.00092 0.00003 -0.00004 0.00003 -0.00003 0.00016 -0.00036 0.00016 -0.00037 0.00000 -0.00006 0.00027 -0.00019 -0.00024 0.00009 0.00056 0.00051 0.00084 -0.00050 -0.00025 -0.00052 -0.00033 -0.00008 -0.00035 -0.00062 -0.00037 -0.00064 -0.00006 -0.00004 0.00001 0.00003 0.00006 0.00000 -0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00215 -0.00034 -0.00030 -0.00087 -0.00098 0.00071 0.00033 -0.00036 0.00023 -0.00078 0.00002 0.00009 0.00010 -0.00012 -0.00007 -0.00019 0.00028 0.00017 0.00071 -0.00007 0.00027 -0.00015 0.00018 0.00066 0.00004 0.00005 -0.00130 0.00038 -0.00041 0.00003 0.00099 -0.00043 -0.00018 -0.00008 0.00081 -0.00118 -0.00095 -0.00036 0.00055 -0.00036 0.00074 0.00040 -0.00039 -0.00020 0.00010 0.00015 0.00045 -0.00017 -0.00043 0.00044 -0.00001 -0.00001 0.00012 -0.00012 0.00019 0.00000 -0.00019 0.00013 -0.00091 0.00079 0.00012 -0.00004 -0.00008 -0.00017 -0.00005 0.00022 0.00007 -0.00008 0.00001 -0.00105 0.00025 -0.00033 -0.00306 -0.00284 0.00064 0.00088 0.00002 0.00026 -0.00156 -0.00133 -0.00096 -0.00073 0.00152 0.00018 0.00097 0.00124 -0.00010 0.00069 0.00302 0.00169 0.00248 0.00044 0.00003 0.00028 0.00053 0.00011 0.00036 -0.00047 -0.00088 -0.00063 0.00016 0.00015 -0.00007 -0.00008 -0.00020 -0.00010 0.00005 0.00014 0.00000 0.00004 0.00001 0.00005 0.00001 0.00006 -0.00009 -0.00004 0.00005 -0.00002 0.00001 -0.00007 -0.00004 0.00004 -0.00009 -0.00001 0.00202 -0.00105 -0.00029 -0.00100 -0.00147 0.00091 0.00048 -0.00036 0.00017 -0.00078 0.00003 0.00019 0.00003 -0.00006 -0.00009 -0.00016 0.00031 0.00002 0.00069 -0.00022 0.00011 -0.00009 0.00004 0.00068 0.00000 -0.00005 -0.00048 -0.00005 -0.00040 0.00045 0.00123 -0.00044 -0.00046 -0.00007 0.00129 -0.00166 -0.00109 -0.00038 0.00037 -0.00025 0.00080 0.00056 -0.00034 -0.00001 0.00004 0.00012 0.00055 -0.00041 -0.00026 0.00018 0.00007 -0.00020 0.00027 -0.00007 0.00027 0.00001 -0.00028 0.00030 -0.00102 0.00072 0.00010 -0.00014 0.00004 -0.00027 -0.00006 0.00033 0.00009 -0.00007 -0.00002 -0.00125 0.00002 -0.00064 -0.00348 -0.00376 0.00067 0.00084 0.00006 0.00022 -0.00140 -0.00169 -0.00080 -0.00109 0.00151 0.00012 0.00124 0.00105 -0.00034 0.00079 0.00358 0.00220 0.00332 -0.00005 -0.00022 -0.00024 0.00020 0.00003 0.00002 -0.00109 -0.00125 -0.00127 0.00010 0.00011 -0.00006 -0.00005 -0.00014 -0.00010 0.00004 0.00008 0.00002 0.00004 0.00001 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00005 -0.00003 0.00002 -0.00006 0.00000 3.59108 3.45012 2.80770 2.66251 2.37453 2.68352 2.61807 1.93252 2.90367 2.88676 2.08763 2.09455 2.08870 2.07956 2.08069 2.07772 2.68650 2.68424 2.65253 2.06967 2.66569 2.06231 2.65972 2.67239 2.06956 2.06526 2.01435 2.22913 2.05265 2.00140 1.97065 1.91601 1.89875 1.92130 1.87294 1.88151 1.92970 1.90116 1.81897 1.93689 1.94726 1.92610 1.94023 1.83289 1.82864 1.97046 1.95605 1.92654 2.04107 2.14757 2.09455 2.07492 2.11057 2.09769 2.07949 2.08925 2.11445 2.17217 1.87662 2.23438 2.06479 2.07937 2.13902 2.12621 2.07904 2.07793 2.05218 2.11027 2.12074 1.42678 -0.70598 -2.76187 0.01649 -3.13017 -3.12738 0.01389 0.01698 -3.12493 -3.14108 -0.00480 -0.00219 3.13410 3.13393 -1.03759 1.11818 0.98301 3.09467 -1.03274 -1.07205 1.03961 -3.08780 -1.11484 0.93980 3.12844 1.03315 3.08779 -1.00675 3.07624 -1.15231 1.03633 3.14151 0.00045 0.00023 -3.14083 -3.14139 0.00093 -0.00013 -3.14099 -3.14107 -0.00021 0.00000 3.14086 -0.00001 -3.14078 3.14084 0.00007 3.14093 -0.00126 0.00007 3.14107 0.00004 -3.14096 3.14081 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001084 0.000136 0.009102 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.396280e-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 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 13 14 14 15 8 13 7 12 12 9 12 22 7 8 16 17 18 19 20 21 10 11 13 23 14 24 15 15 25 26 1.8993 1.8263 1.4859 1.4095 1.2573 1.4196 1.3852 1.0228 1.5365 1.528 1.1047 1.1083 1.1053 1.1005 1.1011 1.0996 1.4215 1.4204 1.4033 1.0953 1.4106 1.0914 1.4074 1.4138 1.0952 1.0929 -DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0011|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 7 9 9 12 7 7 7 8 8 16 3 3 3 6 6 18 1 1 1 6 6 20 5 5 10 9 9 13 9 9 14 3 3 4 2 2 10 11 11 15 13 13 14 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 12 12 22 22 8 16 17 16 17 17 6 18 19 18 19 19 6 20 21 20 21 21 10 11 11 13 23 23 14 24 24 4 5 5 10 15 15 15 25 25 14 26 26 115.4411 127.7227 117.6312 114.6458 112.8394 109.805 108.8167 110.086 107.2381 107.8977 110.626 108.9507 104.1985 110.9903 111.5237 110.3254 111.1869 105.0174 104.7708 112.8923 112.0419 110.4064 116.9592 123.0361 120.0046 118.896 120.9113 120.1926 119.1305 119.7043 121.1652 124.4392 107.5809 127.9793 118.2981 119.1471 122.5548 121.8382 119.1237 119.0381 117.5759 120.9135 121.5106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 12 12 22 22 9 9 22 22 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 2 2 10 10 11 11 25 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 12 12 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 18 19 4 5 10 11 10 11 3 4 3 4 3 18 19 3 18 19 3 18 19 1 20 21 1 20 21 1 20 21 13 23 13 23 14 24 14 24 2 15 2 15 15 25 15 25 14 26 14 26 13 26 13 81.8201 -40.4505 -158.2064 1.1441 -179.1303 -179.224 0.7478 0.9697 -179.0584 -179.8907 -0.1779 -0.0795 179.6333 179.4743 -59.4566 63.9958 56.2618 177.3308 -59.2168 -61.6294 59.4397 -177.1079 -63.8723 53.8591 179.26 59.184 176.9154 -57.6837 176.3178 -65.9508 59.4501 179.9898 0.0193 0.017 -179.9535 -179.9805 0.0592 -0.0095 -179.9697 -179.9712 -0.0143 -0.0005 179.9564 -0.0012 -179.9553 179.9584 0.0043 179.9603 -0.0702 0.0038 179.9733 0.0041 -179.9652 179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 237.01849999999985 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.626786 0.000000 4.426982 7.288639 0.000000 5.578856 6.971082 2.294455 0.000000 6.598359 5.104308 2.234378 2.361441 0.000000 2.710932 9.241413 2.444112 3.078727 4.262068 0.000000 3.139267 8.701931 1.462316 2.737178 3.603213 1.526170 0.000000 1.796909 10.733418 3.796170 4.263770 5.722287 1.516818 2.517056 0.000000 7.905783 3.990247 3.615758 2.990145 1.428456 5.427206 4.899439 6.867223 0.000000 8.981046 2.687071 4.627362 4.378894 2.420359 6.595304 6.022626 8.077262 1.410807 0.000000 8.315509 4.507898 4.320389 2.874349 2.483574 5.718457 5.354976 7.039495 1.406607 2.448644 0.000000 5.463208 6.425045 1.385426 1.210988 1.400470 3.061626 2.424388 4.448634 2.505858 3.743331 2.978142 0.000000 10.248388 1.728387 5.923649 5.321542 3.689695 7.770008 7.270489 9.230850 2.401295 1.393225 2.779513 4.902818 0.000000 9.689706 3.988298 5.702361 4.211506 3.744935 7.065362 6.748456 8.364781 2.419491 2.812687 1.395252 4.371499 2.399105 0.000000 10.595030 2.694590 6.403296 5.289358 4.235309 8.004653 7.612398 9.389332 2.807666 2.447915 2.432613 5.188185 1.395502 1.399474 0.000000 2.913282 9.117814 2.655803 3.681305 4.339634 1.111147 2.169643 2.175373 5.531833 6.550313 5.995406 3.398479 7.759860 7.315776 8.122794 0.000000 3.704731 8.807839 2.702869 2.463213 4.004586 1.115547 2.169916 2.162573 4.952707 6.205154 5.018364 2.778221 7.257469 6.304003 7.332509 1.772850 0.000000 3.585380 8.948206 2.097132 2.593367 3.910147 2.203939 1.103783 2.817373 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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|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 -100.70845 -100.69344 -18.80832 -18.76759 -14.05477 -10.06212 -9.96986 -9.96561 -9.96432 -9.96009 -9.92222 -9.91738 -9.91684 -9.91336 -9.90686 -9.18964 -9.17397 -7.01492 -7.00155 -7.00099 -6.99937 -6.98590 -6.98570 -1.04318 -0.96072 -0.88311 -0.83166 -0.80327 -0.77219 -0.72022 -0.69623 -0.67347 -0.64186 -0.58738 -0.57627 -0.55494 -0.52299 -0.50966 -0.48460 -0.45783 -0.44077 -0.43671 -0.42810 -0.41917 -0.40888 -0.40473 -0.39450 -0.38765 -0.37894 -0.36697 -0.35035 -0.34165 -0.33107 -0.32920 -0.31856 -0.31029 -0.27815 -0.27465 -0.26891 -0.25904 -0.25574 -0.24662 -0.22777 -0.20665 -0.05238 -0.04668 -0.00265 0.00100 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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|26 H 1S|2S 0.74381 1.22407 0.97357 1.01243 1.07938 0.92330 1.79609 1.79784 1.79476 0.22798 0.22793 0.22806 0.83711 0.85896 0.82092 0.83553 0.86056 0.78641 0.74381 1.22405 0.97429 1.01004 1.08638 0.92692 1.79058 1.79755 1.80091 0.22778 0.22754 0.22750 0.77449 0.85953 0.89981 0.68353 0.84294 0.92377 1.13231 0.85938 0.94489 0.88020 0.98631 1.21731 1.24466 0.17392 0.41286 0.43796 1.13242 0.85926 0.96987 0.83422 1.28599 1.06601 1.07240 0.40999 0.27691 0.33160 1.15909 0.83119 0.81814 0.75110 0.95537 1.05857 1.11458 0.12796 0.29892 0.37441 1.17425 0.81428 0.72633 0.59187 0.86817 0.93213 0.88064 0.05945 0.19913 0.12072 1.17443 0.81414 0.75152 0.60694 0.69245 0.95722 0.93552 0.03427 0.17394 0.12172 1.17435 0.81416 0.72745 0.78119 0.84512 0.91065 0.87592 0.10239 0.20400 0.19209 1.17440 0.81408 0.76871 0.28710 0.82893 0.89600 0.84912 -0.10535 -0.08251 0.04695 1.17427 0.81407 0.74361 0.53598 0.90076 0.89418 0.86241 0.06711 0.22320 0.23666 1.17430 0.81411 0.74892 0.54566 0.95710 0.86616 0.82577 0.09752 0.15721 0.18322 1.17442 0.81428 0.79984 0.12307 0.84866 0.83850 0.81898 0.09441 0.10868 0.11846 1.17439 0.81396 0.75714 0.58774 0.85348 0.87446 0.86753 -0.05569 0.06416 0.14891 1.17440 0.81409 0.75713 0.52113 0.91965 0.87623 0.82070 -0.06888 0.17217 0.20639 1.17433 0.81411 0.75078 0.50850 0.94853 0.85951 0.83101 0.16829 0.05711 0.14054 0.50672 0.25255 0.50364 0.23689 0.51222 0.26628 0.51046 0.24339 0.50840 0.22761 0.50923 0.21612 0.48661 0.17781 0.51442 0.22800 0.50439 0.19281 0.51661 0.24827 0.51411 0.22831 -0.5853 -0.2154 0.6090 0.8717 -115.0183 -100.6674 -98.7494 0.6907 -2.2579 -3.1925 -10.2066 4.1443 6.0623 0.6907 -2.2579 -3.1925 126.7460 -76.8203 27.4030 29.2217 -89.5162 60.4633 10.4452 -24.9407 8.7177 -14.2426 -10380.0573 -574.1491 -399.3181 193.0975 -12.8971 83.7650 112.1474 48.2038 122.8327 -1684.8438 -1573.0935 -146.7564 14.8816 33.5995 13.6281 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 0 237.01849999999985 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.898475 0.000000 4.612414 7.366168 0.000000 5.804916 7.134128 2.360485 0.000000 6.810204 5.196492 2.254930 2.375511 0.000000 2.835437 9.383793 2.485396 3.277158 4.333470 0.000000 3.291381 8.806751 1.485924 2.775746 3.628981 1.536465 0.000000 1.899252 10.882278 3.856434 4.402352 5.789606 1.528020 2.553062 0.000000 8.132383 4.107853 3.641849 3.030323 1.419578 5.535934 4.935697 6.963577 0.000000 9.185136 2.781074 4.632228 4.425884 2.421862 6.661445 6.046270 8.143890 1.421468 0.000000 8.607102 4.636110 4.403157 2.952979 2.496275 5.929175 5.445553 7.222273 1.420430 2.461213 0.000000 5.674846 6.529769 1.409467 1.257326 1.385168 3.177704 2.448258 4.544534 2.517953 3.749494 3.042978 0.000000 10.488569 1.826279 5.956788 5.403064 3.707337 7.886019 7.325213 9.343721 2.432613 1.403294 2.809885 4.941536 0.000000 10.004256 4.101619 5.792304 4.314165 3.763950 7.298422 6.855940 8.576404 2.440909 2.817928 1.410566 4.448765 2.412895 0.000000 10.891933 2.796430 6.479565 5.397949 4.266311 8.199224 7.709759 9.571796 2.848126 2.464895 2.468321 5.261658 1.407442 1.413812 0.000000 3.009635 9.290429 2.708143 3.951166 4.469537 1.104710 2.175155 2.171327 5.705484 6.665113 6.284440 3.568944 7.928178 7.625117 8.383649 0.000000 3.803132 8.975415 2.737105 2.726058 4.073621 1.108288 2.165065 2.137019 5.080117 6.283645 5.271034 2.913643 7.397242 6.584178 7.563765 1.789192 0.000000 3.708247 9.053917 2.120456 2.488326 3.896276 2.190663 1.105278 2.819408 5.052418 6.282089 5.325582 2.586893 7.470634 6.710814 7.692334 3.099799 2.511574 0.000000 2.892948 9.348996 2.054563 3.790014 4.291005 2.193742 1.100486 2.860889 5.667832 6.646784 6.324550 3.294813 7.982659 7.729867 8.490942 2.529067 3.094048 1.810444 0.000000 2.429677 11.178132 4.191851 4.315086 6.041044 2.203692 2.802889 1.101101 7.139165 8.410846 7.233776 4.697775 9.555815 8.566908 9.662423 3.108521 2.548429 2.620787 3.186914 0.000000 2.425095 11.392755 4.672188 5.060100 6.447017 2.192026 3.516617 1.099571 7.547393 8.710055 7.748618 5.258682 9.864161 9.051176 10.052472 2.523352 2.492254 3.828929 3.867667 1.807150 0.000000 6.786244 5.173081 2.275405 3.220804 1.022834 4.521479 3.760312 6.006370 2.099571 2.563958 3.393656 2.036299 3.962004 4.540252 4.797165 4.457222 4.470202 4.234828 4.196400 6.383457 6.681067 0.000000 9.102922 2.896413 4.605011 4.939729 2.647820 6.740464 6.082578 8.251083 2.195455 1.095340 3.459529 4.031035 2.171412 3.913164 3.449947 6.602783 6.517405 6.465944 6.530361 8.619335 8.836751 2.342193 0.000000 8.018699 5.727443 4.164332 2.236480 2.745836 5.371818 4.952783 6.535032 2.178317 3.447851 1.091374 2.755893 3.901246 2.184983 3.458735 5.883449 4.640805 4.680549 5.913713 6.433244 7.054501 3.756183 4.360721 0.000000 10.510482 4.964306 6.521566 4.744807 4.655793 7.810418 7.439241 8.980170 3.431082 3.913091 2.166282 5.128414 3.406804 1.095164 2.168263 8.231345 7.009659 7.174763 8.371366 8.871221 9.410507 5.509368 5.008320 2.508476 0.000000 11.963458 2.933030 7.571018 6.414174 5.358922 9.252359 8.788235 10.607946 3.941010 3.452064 3.462000 6.340349 2.180789 2.192831 1.092911 9.438839 8.579750 8.742366 9.578921 10.677316 11.060626 5.868619 4.345973 4.367898 2.516743 0.000000 1.6448723 0.1233525 0.1168705 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 5999 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.54D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.76661031785 -1511.72564740829 0.040962909557 -1511.96570120105 -0.240053792761 -1511.92289093654 0.042810264509 -1512.05188533255 -0.128994396007 -1512.06882974145 -0.016944408893 -1512.06940246982 -0.000572728370 -1512.06948699533 -0.000084525511 -1512.06949408895 -0.000007093621 -1512.06954274359 -0.000048654641 -1512.06954226244 0.000000481143 -1512.06954305277 -0.000000790322 -1512.06954316617 -0.000000113399 -1512.06954319711 -0.000000030943 -1512.06954319853 -0.000000001420 -1512.06954319866 -0.000000000134 -1512.06954319867 -0.000000000011 -1512.06954320 17 1.507382689829e+03 -5.765462758828e+03 1.647337341737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30272470e-01 -8.47564308e-02 2.39603597e-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 26 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026460796 0.016572670 -0.021344211 0.035943564 0.023695209 -0.013827486 0.004976639 0.012396982 -0.010554869 -0.006760461 -0.053677769 0.038004821 0.004347288 -0.008547434 0.006734964 0.007304693 0.000544672 0.009697857 0.000155712 0.006762456 -0.008988659 0.010840887 -0.016415069 0.025791166 -0.014930692 0.009220289 -0.008273536 -0.004417884 -0.002792377 0.001604253 -0.012108040 -0.009948853 0.006045170 0.019604020 0.052859056 -0.037434889 -0.017200207 -0.010720430 0.006097879 0.003030581 -0.005706602 0.004596511 0.006015554 -0.005651891 0.004891931 -0.002757669 -0.002484442 -0.002620685 -0.004843259 -0.000798273 -0.004618496 -0.002984386 -0.001557005 0.001485889 -0.005302255 -0.006251505 0.006011944 0.001874943 0.002710797 0.000213867 0.001707690 -0.000571805 -0.003407302 -0.003400543 -0.004343834 0.002766380 -0.000945918 0.003546137 -0.002699082 0.002370949 0.002905335 -0.001886586 0.000332093 -0.001677478 0.001263023 0.003607497 -0.000068836 0.000450148 0.053677769 0.014220767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1512.08400236202 -1512.08446975111 -0.000467389088 -1512.08443204285 0.000037708267 -1512.08447710590 -0.000045063057 -1512.08448527487 -0.000008168972 -1512.08448454043 0.000000734442 -1512.08448564767 -0.000001107240 -1512.08448560429 0.000000043387 -1512.08448568609 -0.000000081809 -1512.08448568751 -0.000000001416 -1512.08448568766 -0.000000000152 -1512.08448568767 -0.000000000009 -1512.08448569 12 1.506658434907e+03 -5.722748639356e+03 1.626382005952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.05350 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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|26 H 1S|2S 0.74383 1.22405 0.97386 1.01263 1.07954 0.93092 1.79445 1.79950 1.79352 0.22848 0.22817 0.22854 0.81164 0.87554 0.80043 0.83912 0.92150 0.79490 0.74383 1.22402 0.97460 1.01038 1.08780 0.93025 1.79062 1.79592 1.80099 0.22824 0.22800 0.22784 0.76904 0.83465 0.89664 0.73317 0.84153 0.94656 1.13237 0.85934 0.94726 0.89589 0.97686 1.20422 1.24085 0.19221 0.41313 0.44280 1.13252 0.85919 0.97303 0.85646 1.28260 1.03962 1.06264 0.42686 0.28087 0.35753 1.15907 0.83119 0.82024 0.73872 0.96175 1.05311 1.12455 0.11199 0.28100 0.38304 1.17427 0.81428 0.72927 0.58847 0.85948 0.93236 0.88496 0.05337 0.19143 0.12841 1.17443 0.81416 0.74987 0.61416 0.68995 0.95271 0.93499 0.02799 0.15881 0.13618 1.17447 0.81413 0.73204 0.78089 0.82060 0.92109 0.83695 0.10332 0.21593 0.17933 1.17440 0.81412 0.76790 0.29519 0.82209 0.90299 0.84244 -0.10002 -0.10265 0.07326 1.17429 0.81409 0.74440 0.54778 0.89430 0.89691 0.85192 0.05715 0.21648 0.23867 1.17433 0.81412 0.75037 0.55227 0.94919 0.86942 0.81304 0.10066 0.15414 0.19238 1.17450 0.81431 0.80007 0.14507 0.83657 0.83058 0.80384 0.10155 0.10409 0.12803 1.17452 0.81398 0.75301 0.62669 0.83105 0.85001 0.84877 -0.05353 0.04033 0.15733 1.17442 0.81412 0.75741 0.52858 0.90989 0.88344 0.80779 -0.06605 0.16348 0.21317 1.17436 0.81414 0.75191 0.52575 0.94608 0.85768 0.81858 0.16419 0.04579 0.15835 0.50895 0.24888 0.50630 0.24530 0.50993 0.26355 0.51267 0.23863 0.50985 0.22553 0.51103 0.21408 0.48869 0.17381 0.51091 0.23483 0.50595 0.19020 0.51440 0.25185 0.51104 0.23020 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 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H -0.080621 -0.064073 -0.304936 -0.271321 -0.464653 -0.356300 -0.253275 -0.578768 0.510272 -0.435974 -0.369920 0.261384 -0.042145 -0.186255 -0.256823 0.242176 0.248402 0.226519 0.248697 0.264614 0.274888 0.337501 0.254258 0.303851 0.233744 0.258758 0.00000 -1.47389135e-01 -6.45545552e-02 3.96034266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3746 -0.1641 1.0066 1.0865 -118.4597 -101.2026 -99.5736 -1.4838 -3.3917 -2.7242 -12.0477 5.2093 6.8384 -1.4838 -3.3917 -2.7242 147.7393 -78.3668 30.9324 29.8570 -95.8180 73.7889 8.4506 -25.4559 11.2294 -15.6976 -11020.3121 -636.5682 -383.4803 131.7427 -92.6684 51.0126 112.2312 11.4580 127.7284 -1768.8580 -1638.0012 -157.5189 23.9535 19.8525 3.2582 0 -1512.0844857 9.118E-9 2.528E-4 -8.9571752,3.8729971,5.0841781,-1.1031876,-2.5216784,-2.0253423 C01 [X(C10H11Cl2N1O2)] -0.1473891 -0.0645546 0.3960343 @ -0.000304148 0.000201306 -0.000336222 -0.000146723 -0.000123618 0.000059989 0.000314091 -0.000050048 0.000232344 0.000152345 0.000896100 -0.000591367 -0.000238958 0.000358216 -0.000353153 -0.000396578 -0.000298581 -0.000028989 0.000046518 0.000033623 -0.000227070 0.000485208 -0.000031431 0.000397328 0.000147562 -0.000160380 0.000162208 -0.000254931 0.000205208 -0.000167179 -0.000067170 0.000022877 -0.000032066 -0.000625276 -0.000955278 0.000625904 0.000456060 0.000116673 -0.000025552 -0.000107682 -0.000240163 0.000140775 0.000192418 0.000131535 -0.000066058 0.000067537 -0.000001472 0.000057056 0.000129848 0.000122731 0.000013495 0.000029757 -0.000020814 0.000041689 0.000025003 -0.000008101 0.000018856 -0.000009029 0.000023651 0.000033403 -0.000003230 -0.000065940 -0.000035300 0.000058560 -0.000124834 0.000070863 0.000025853 -0.000033082 0.000023328 0.000039193 0.000008842 -0.000004060 -0.000020729 -0.000011278 -0.000000983 0.000004499 0.000004255 -0.000009238 237.01849999999985 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000232366 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31577.inp" -scrdir="/scratch/" chk=000232366-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 000232366 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000981 0.000260 0.088718 0.031423 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.194343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.6237243887 188 428 188 64 64 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 26 26 26 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 0 237.01849999999985 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.898475 0.000000 4.612414 7.366168 0.000000 5.804916 7.134128 2.360485 0.000000 6.810203 5.196493 2.254929 2.375511 0.000000 2.835437 9.383793 2.485396 3.277158 4.333470 0.000000 3.291380 8.806751 1.485924 2.775746 3.628981 1.536464 0.000000 1.899253 10.882278 3.856434 4.402353 5.789605 1.528019 2.553062 0.000000 8.132383 4.107853 3.641849 3.030323 1.419579 5.535934 4.935698 6.963578 0.000000 9.185136 2.781074 4.632228 4.425884 2.421863 6.661446 6.046271 8.143891 1.421468 0.000000 8.607102 4.636110 4.403157 2.952979 2.496276 5.929175 5.445553 7.222273 1.420430 2.461213 0.000000 5.674845 6.529769 1.409467 1.257327 1.385168 3.177704 2.448258 4.544534 2.517953 3.749494 3.042978 0.000000 10.488568 1.826279 5.956788 5.403064 3.707337 7.886019 7.325213 9.343721 2.432613 1.403294 2.809885 4.941536 0.000000 10.004255 4.101619 5.792304 4.314165 3.763950 7.298422 6.855940 8.576404 2.440908 2.817928 1.410565 4.448765 2.412895 0.000000 10.891932 2.796430 6.479565 5.397949 4.266311 8.199224 7.709759 9.571796 2.848125 2.464894 2.468321 5.261658 1.407443 1.413812 0.000000 3.009635 9.290429 2.708143 3.951167 4.469536 1.104711 2.175155 2.171327 5.705484 6.665114 6.284441 3.568944 7.928178 7.625117 8.383649 0.000000 3.803132 8.975416 2.737105 2.726057 4.073621 1.108287 2.165064 2.137019 5.080118 6.283646 5.271034 2.913643 7.397242 6.584178 7.563765 1.789193 0.000000 3.708246 9.053917 2.120456 2.488327 3.896276 2.190663 1.105279 2.819408 5.052418 6.282089 5.325583 2.586893 7.470634 6.710814 7.692334 3.099799 2.511574 0.000000 2.892948 9.348996 2.054563 3.790014 4.291005 2.193741 1.100486 2.860889 5.667833 6.646784 6.324550 3.294813 7.982658 7.729867 8.490942 2.529067 3.094048 1.810444 0.000000 2.429677 11.178132 4.191851 4.315086 6.041043 2.203692 2.802888 1.101102 7.139165 8.410847 7.233777 4.697775 9.555815 8.566908 9.662422 3.108521 2.548429 2.620787 3.186913 0.000000 2.425095 11.392755 4.672187 5.060100 6.447016 2.192026 3.516616 1.099570 7.547392 8.710055 7.748617 5.258682 9.864160 9.051175 10.052471 2.523351 2.492253 3.828928 3.867667 1.807150 0.000000 6.786244 5.173082 2.275405 3.220803 1.022834 4.521478 3.760312 6.006370 2.099571 2.563959 3.393657 2.036298 3.962004 4.540252 4.797165 4.457221 4.470202 4.234827 4.196400 6.383456 6.681066 0.000000 9.102922 2.896413 4.605011 4.939729 2.647820 6.740464 6.082578 8.251083 2.195456 1.095340 3.459529 4.031035 2.171412 3.913164 3.449947 6.602783 6.517405 6.465945 6.530361 8.619335 8.836751 2.342193 0.000000 8.018699 5.727443 4.164332 2.236480 2.745836 5.371818 4.952784 6.535033 2.178316 3.447851 1.091374 2.755894 3.901246 2.184982 3.458734 5.883449 4.640806 4.680550 5.913713 6.433245 7.054501 3.756183 4.360721 0.000000 10.510481 4.964306 6.521566 4.744806 4.655793 7.810417 7.439241 8.980170 3.431081 3.913091 2.166281 5.128413 3.406804 1.095163 2.168263 8.231345 7.009659 7.174763 8.371366 8.871220 9.410506 5.509368 5.008320 2.508475 0.000000 11.963458 2.933030 7.571018 6.414174 5.358922 9.252359 8.788236 10.607946 3.941010 3.452063 3.462000 6.340349 2.180789 2.192831 1.092911 9.438839 8.579750 8.742366 9.578921 10.677316 11.060625 5.868619 4.345973 4.367897 2.516743 0.000000 C10H11Cl2NO2 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 0 237.01849999999985 AuxInfo=1/0/N:14,6,15,11,8,7,10,13,9,12,1,2,5,4,3/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,14.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s5;s9;s9;s3s4s5;s2s10;s11;s13s14;s6;s6;s7;s7;s8;s8;s5;s10;s11;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6448724 0.1233525 0.1168705 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= 7260 NPrTT= 35857 LenC2= 5999 LenP2D= 19228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.54D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.78895950372 -1511.68721201201 0.101747491709 -1511.95980989850 -0.272597886489 -1511.94103598492 0.018773913578 -1512.04429401267 -0.103258027747 -1512.08357169935 -0.039277686679 -1512.08411353740 -0.000541838047 -1512.08430474412 -0.000191206720 -1512.08430948125 -0.000004737130 -1512.08443480956 -0.000125328316 -1512.08443415113 0.000000658432 -1512.08443504117 -0.000000890036 -1512.08443510816 -0.000000066996 -1512.08443515604 -0.000000047873 -1512.08443515941 -0.000000003375 -1512.08443515959 -0.000000000181 -1512.08443515959 0.000000000007 -1512.08443515958 0.000000000005 -1512.08443516 18 1.506658777706e+03 -5.722749537026e+03 1.626382599772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207724. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 3.65D+02 1.30D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 9.06D+01 2.26D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 6.32D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 3.81D-04 2.19D-03. 64 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 7.67D-08 2.77D-05. 8 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 3.96D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 7.50D-16 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.92D-15 Solved reduced A of dimension 386 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.169 -0.446 136.259 -12.333 3.982 71.718 345.366 1.069 288.054 -29.826 9.642 107.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1056S 2017-12-20T07:51:35.000+01:00 -100.70771 -100.69094 -18.81604 -18.76773 -14.06370 -10.06608 -9.97850 -9.97666 -9.96831 -9.96723 -9.93104 -9.92548 -9.92371 -9.92319 -9.91620 -9.18673 -9.16966 -7.01251 -6.99875 -6.99843 -6.99528 -6.98192 -6.98165 -1.02553 -0.94468 -0.89103 -0.81441 -0.78193 -0.76549 -0.72012 -0.69969 -0.67847 -0.64328 -0.59558 -0.57880 -0.55565 -0.52630 -0.51231 -0.48553 -0.46162 -0.44066 -0.43374 -0.42823 -0.41956 -0.40767 -0.40279 -0.39224 -0.38568 -0.37510 -0.36313 -0.34670 -0.34537 -0.33320 -0.33057 -0.31509 -0.31013 -0.27884 -0.27414 -0.26862 -0.25826 -0.25557 -0.24623 -0.23276 -0.21248 -0.06181 -0.05465 -0.03501 -0.02215 -0.00972 0.03109 0.05131 0.08672 0.08765 0.09821 0.10277 0.10783 0.12456 0.13063 0.13816 0.14030 0.15125 0.15275 0.16388 0.18067 0.19336 0.19853 0.20369 0.20804 0.23709 0.24303 0.25775 0.26242 0.26271 0.26643 0.27291 0.28928 0.29566 0.30299 0.31425 0.31785 0.32628 0.33767 0.34246 0.34471 0.35912 0.36528 0.37642 0.38059 0.38792 0.39271 0.40349 0.40728 0.41413 0.42224 0.45840 0.46572 0.46867 0.49355 0.50540 0.53547 0.55640 0.57942 0.59490 0.60580 0.61253 0.61901 0.63846 0.66557 0.68251 0.69301 0.69834 0.71230 0.73478 0.76510 0.77870 0.78373 0.81000 0.81646 0.83664 0.86668 0.88146 0.88850 0.90079 0.92828 0.94501 0.95343 0.96557 0.99480 1.01437 1.02792 1.07371 1.07936 1.09190 1.11197 1.15453 1.17553 1.19461 1.20576 1.26875 1.30954 1.34968 1.42918 1.45717 1.67694 1.71692 5.87026 5.89779 5.90292 5.90494 5.90881 5.92518 8.64318 8.80242 22.25678 22.36885 22.45040 22.51185 22.54359 22.54741 22.61971 22.62513 22.66166 22.75578 31.47696 41.50413 41.52357 217.51453 217.70416 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 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H -0.080596 -0.064046 -0.304956 -0.271388 -0.464685 -0.356368 -0.253191 -0.578776 0.510422 -0.436008 -0.369933 0.261467 -0.042172 -0.186285 -0.256825 0.242183 0.248428 0.226492 0.248673 0.264615 0.274872 0.337506 0.254274 0.303804 0.233744 0.258751 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 Cl Cl O O N C C C C C C C C C C -0.080596 -0.064046 -0.304956 -0.271388 -0.127180 0.134243 0.221974 -0.039290 0.510422 -0.181734 -0.066129 0.261467 -0.042172 0.047459 0.001926 0.00000 1.49780993e-01 2.67508318e-01 2.97670138e-01 2.27168879e+02 -4.46255498e-01 1.36259330e+02 -1.23330038e+01 3.98209392e+00 7.17177314e+01 -7.8909 -4.9649 -2.1144 -0.0007 0.0014 0.0021 21.0604 26.5874 31.8300 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 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