Gaussian 09 GINC-KIMIK2103 CBGUSER 000032639 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.8191 0 1 AuxInfo=1/0/N:12,16,14,15,13,18,17,4,5,6,1,2,3,8,11,9,10,7/E:(3,4)(6,7)(8,9,10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,15.2,16.2,17.2/rA:24ClClClClClClONN2N2N2CC3C3C3CCCHHHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s7s12;s1s2s3s15;s4s5s6s14;s12;s12;s8;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9278.inp" -scrdir="/scratch/" chk=000032639.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 16 24 12 13 21 13 14 13 15 14 15 16 19 20 18 17 22 23 1.8107 1.8085 1.8099 1.8107 1.8086 1.8099 1.422 0.9724 1.4444 1.3854 1.0137 1.3547 1.3428 1.3548 1.3429 1.3428 1.3427 1.5192 1.0957 1.0965 1.4906 1.4907 1.0946 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 12 13 13 13 14 8 8 8 16 16 19 8 8 9 9 9 11 10 10 11 7 7 7 12 12 22 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 24 13 21 21 14 15 15 16 19 20 19 20 20 9 10 10 11 18 18 11 17 17 12 22 23 22 23 23 2 3 15 3 15 15 5 6 14 6 14 14 107.5436 123.6957 119.5018 116.8024 114.3679 114.3566 113.3726 110.0032 110.4153 109.248 109.4588 109.2494 108.436 117.6769 117.6778 124.6452 126.6245 116.6875 116.688 126.6332 116.6761 116.6908 109.4555 107.898 108.7689 111.123 111.0863 108.4229 105.5605 107.8663 110.8368 105.7763 115.7473 110.6121 105.5572 107.8634 110.8363 105.7761 115.7445 110.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 13 13 13 21 21 21 12 12 21 21 14 14 13 13 15 15 13 13 15 15 14 14 8 8 8 19 19 19 20 20 20 9 9 9 11 11 11 10 10 10 11 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 12 22 23 16 19 20 16 19 20 9 10 9 10 8 10 11 18 8 9 11 17 9 18 10 17 7 22 23 7 22 23 7 22 23 4 5 6 4 5 6 1 2 3 1 2 3 59.8702 -179.0847 -61.6654 -178.5883 60.4965 -58.6722 1.3165 -119.5987 121.2326 -0.0028 179.9986 -179.91 0.0914 -179.9849 0.0137 -0.0066 179.9923 179.9782 -0.0204 0.0215 -179.9835 0.007 -179.9918 -0.0152 179.9898 58.4666 -60.6035 178.5946 179.9547 60.8846 -59.9174 -61.4486 179.4813 58.6793 -120.002 0.1384 120.4009 59.9969 -179.8626 -59.6001 -119.9997 0.1475 120.4052 59.9958 -179.8569 -59.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 144 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 24 24 24 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= 10440 NPrTT= 49218 LenC2= 8218 LenP2D= 24225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.74D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00125 0.00143 0.00334 0.00748 0.01190 0.01928 0.02315 0.02428 0.02437 0.02810 0.03610 0.04121 0.04768 0.05530 0.05571 0.05948 0.09085 0.10734 0.10813 0.11418 0.11791 0.12054 0.12303 0.13947 0.14820 0.16485 0.21060 0.21550 0.21815 0.22258 0.22427 0.24052 0.24746 0.24999 0.25004 0.25015 0.25037 0.25084 0.25119 0.25223 0.25263 0.25287 0.25332 0.25430 0.25543 0.28221 0.29720 0.31504 0.33370 0.33819 0.34165 0.34220 0.34403 0.34432 0.38691 0.42998 0.45592 0.48044 0.49776 0.51126 0.52566 0.54105 0.55332 0.56103 0.57656 RFO step: Lambda=-2.87872661D-08. 1 2 0.00077745 0.00000040 0.00000039 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.53597 3.48443 3.50837 3.52300 3.49095 3.51589 2.78819 1.87162 2.77599 2.55994 1.93912 2.61451 2.55029 2.62178 2.54545 2.57568 2.58470 2.90616 2.08428 2.09794 2.90237 2.90090 2.08174 2.09311 1.91699 2.17750 2.04437 2.06080 2.00247 2.00223 1.99210 1.89934 1.90106 1.91931 1.94567 1.92504 1.87326 2.07317 2.04610 2.16391 2.20350 2.06408 2.01560 2.20214 2.06490 2.01580 1.93202 1.82299 1.95122 1.92947 1.92207 1.90388 1.89977 1.90206 1.87678 1.89970 1.96601 1.91851 1.89730 1.90446 1.89380 1.89780 1.96526 1.90450 1.35284 -2.85335 -0.79702 2.59400 0.46953 -1.57880 -0.58283 -2.70730 1.52755 -0.02012 3.12178 -3.12617 0.01573 3.13963 -0.00229 -0.00435 3.13151 -3.13718 0.00473 -0.00103 3.11061 0.00755 -3.12845 -0.00461 -3.11699 0.90459 -1.10682 3.07122 3.00167 0.99026 -1.11488 -1.20228 3.06950 0.96435 -2.05927 0.04172 2.15067 1.07720 -3.10500 -0.99604 -1.91559 0.17753 2.29923 1.19922 -2.99085 -0.86914 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00006 -0.00001 -0.00016 -0.00005 0.00013 0.00013 0.00001 -0.00001 0.00003 -0.00001 -0.00008 0.00004 -0.00003 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00006 -0.00006 -0.00002 -0.00002 -0.00013 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 -0.00007 -0.00008 -0.00007 0.00004 0.00013 0.00006 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00019 -0.00001 0.00002 -0.00019 -0.00056 -0.00060 -0.00062 -0.00006 -0.00012 -0.00012 -0.00055 -0.00062 -0.00061 -0.00025 -0.00014 0.00025 0.00035 0.00030 0.00019 -0.00008 0.00015 -0.00022 -0.00012 -0.00009 -0.00001 -0.00009 -0.00032 0.00018 0.00011 0.00021 0.00033 0.00016 0.00022 0.00034 0.00016 0.00022 0.00034 0.00017 -0.00172 -0.00159 -0.00172 -0.00151 -0.00139 -0.00152 0.00022 0.00021 0.00023 0.00028 0.00027 0.00029 -0.00001 0.00005 0.00004 0.00006 0.00005 -0.00001 0.00008 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00018 -0.00017 -0.00002 -0.00001 0.00007 0.00009 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00004 -0.00006 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00003 -0.00007 0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00007 -0.00010 0.00001 -0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00018 -0.00012 -0.00010 -0.00016 -0.00015 -0.00013 -0.00026 -0.00026 -0.00024 -0.00028 -0.00010 -0.00018 0.00000 0.00015 -0.00005 0.00010 0.00010 -0.00024 -0.00005 0.00011 -0.00007 -0.00005 -0.00005 -0.00007 0.00011 0.00028 0.00023 0.00024 0.00029 0.00024 0.00024 0.00024 0.00019 0.00020 0.00014 0.00015 0.00018 0.00014 0.00015 0.00018 -0.00037 -0.00032 -0.00031 -0.00054 -0.00048 -0.00048 0.00001 -0.00002 0.00003 -0.00010 0.00000 0.00012 0.00022 0.00003 -0.00006 0.00006 -0.00003 -0.00007 0.00008 -0.00002 0.00002 -0.00010 -0.00003 -0.00007 0.00000 0.00002 -0.00004 -0.00005 -0.00002 -0.00001 -0.00015 -0.00005 0.00016 -0.00013 -0.00001 0.00001 0.00010 0.00008 -0.00005 0.00003 0.00004 -0.00009 -0.00001 0.00003 -0.00007 0.00003 -0.00006 0.00000 0.00007 -0.00007 0.00004 0.00003 -0.00003 -0.00008 -0.00009 0.00006 0.00005 0.00007 -0.00001 -0.00004 0.00002 0.00001 0.00008 -0.00007 -0.00001 -0.00002 0.00016 -0.00001 0.00006 -0.00018 -0.00074 -0.00072 -0.00072 -0.00021 -0.00027 -0.00025 -0.00081 -0.00087 -0.00085 -0.00052 -0.00024 0.00008 0.00036 0.00045 0.00014 0.00002 0.00025 -0.00047 -0.00017 0.00003 -0.00008 -0.00014 -0.00036 0.00011 0.00022 0.00049 0.00056 0.00040 0.00050 0.00057 0.00041 0.00046 0.00053 0.00036 -0.00158 -0.00144 -0.00154 -0.00138 -0.00123 -0.00134 -0.00016 -0.00011 -0.00009 -0.00026 -0.00021 -0.00019 3.53598 3.48441 3.50840 3.52290 3.49095 3.51601 2.78841 1.87165 2.77593 2.56000 1.93910 2.61443 2.55037 2.62176 2.54547 2.57558 2.58467 2.90609 2.08429 2.09797 2.90233 2.90084 2.08173 2.09309 1.91684 2.17746 2.04453 2.06067 2.00246 2.00224 1.99220 1.89942 1.90101 1.91934 1.94571 1.92495 1.87325 2.07321 2.04604 2.16394 2.20343 2.06407 2.01567 2.20206 2.06494 2.01583 1.93199 1.82291 1.95113 1.92953 1.92213 1.90396 1.89976 1.90203 1.87679 1.89971 1.96609 1.91844 1.89729 1.90444 1.89396 1.89779 1.96532 1.90432 1.35210 -2.85407 -0.79774 2.59379 0.46925 -1.57905 -0.58364 -2.70818 1.52670 -0.02065 3.12154 -3.12610 0.01609 3.14008 -0.00215 -0.00433 3.13176 -3.13765 0.00457 -0.00100 3.11053 0.00741 -3.12881 -0.00449 -3.11676 0.90508 -1.10626 3.07161 3.00217 0.99083 -1.11448 -1.20182 3.07003 0.96472 -2.06085 0.04028 2.14913 1.07583 -3.10623 -0.99738 -1.91574 0.17743 2.29915 1.19896 -2.99105 -0.86933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.003604 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022733e-08 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 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 14 15 16 16 17 17 17 18 18 18 16 24 12 13 21 13 14 13 15 14 15 16 19 20 18 17 22 23 1.8712 1.8439 1.8566 1.8643 1.8473 1.8605 1.4754 0.9904 1.469 1.3547 1.0261 1.3835 1.3496 1.3874 1.347 1.363 1.3678 1.5379 1.103 1.1102 1.5359 1.5351 1.1016 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 12 13 13 13 14 8 8 8 16 16 19 8 8 9 9 9 11 10 10 11 7 7 7 12 12 22 1 1 1 2 2 3 4 4 4 5 5 6 7 8 8 8 9 10 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 24 13 21 21 14 15 15 16 19 20 19 20 20 9 10 10 11 18 18 11 17 17 12 22 23 22 23 23 2 3 15 3 15 15 5 6 14 6 14 14 109.8355 124.7617 117.1336 118.0752 114.733 114.7195 114.1389 108.8241 108.9229 109.9683 111.4787 110.2964 107.3296 118.784 117.2331 123.9829 126.251 118.2628 115.4855 126.1732 118.3098 115.4968 110.6964 104.4494 111.7968 110.5503 110.1266 109.0845 108.849 108.9802 107.5314 108.8446 112.6442 109.9226 108.7072 109.1178 108.5068 108.7362 112.601 109.1195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 13 13 13 21 21 21 12 12 21 21 14 14 13 13 15 15 13 13 15 15 14 14 8 8 8 19 19 19 20 20 20 9 9 9 11 11 11 10 10 10 11 11 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 14 14 13 13 15 15 14 14 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 12 22 23 16 19 20 16 19 20 9 10 9 10 8 10 11 18 8 9 11 17 9 18 10 17 7 22 23 7 22 23 7 22 23 4 5 6 4 5 6 1 2 3 1 2 77.5121 -163.4852 -45.6657 148.6252 26.902 -90.4586 -33.3938 -155.1169 87.5224 -1.1529 178.8647 -179.1165 0.9011 179.8877 -0.1312 -0.2492 179.4225 -179.7474 0.2712 -0.0589 178.2251 0.4328 -179.2468 -0.2641 -178.5903 51.829 -63.4164 175.9678 171.9831 56.7377 -63.8781 -68.8855 175.8691 55.2533 -117.9876 2.3902 123.2242 61.7191 -177.9032 -57.0691 -109.755 10.1719 131.7364 68.7103 -171.3628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.8191 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2.103642 2.480237 4.005180 4.858620 1.102956 2.647874 3.784143 4.855332 2.196298 6.334109 4.500541 0.000000 7.287015 6.954512 7.971751 6.870812 4.952774 6.467226 2.815848 2.122335 3.275090 4.229302 5.480054 1.110184 3.035279 4.570781 5.251366 2.186786 6.617052 5.438454 1.782832 0.000000 5.923134 4.680227 6.266817 6.795578 6.031926 6.853798 2.386484 1.026140 3.279409 2.494224 4.658076 2.141456 2.048536 4.348910 3.827662 2.579448 4.870456 5.730995 2.986082 2.684153 0.000000 8.395477 7.011776 8.057837 7.351169 6.271066 8.139570 2.049789 2.732533 4.370659 4.730202 6.333269 2.183574 3.811987 5.610177 5.876103 1.101611 7.090920 6.598683 2.525404 3.102474 2.826537 0.000000 9.229223 8.237058 9.326645 8.105256 6.359840 8.446206 2.148819 3.409711 4.922721 5.723164 7.184662 2.182693 4.593928 6.261337 6.867726 1.107624 8.190369 7.067645 2.567243 2.498056 3.635905 1.799522 0.000000 8.605351 7.417469 9.195739 9.100817 7.570253 8.980163 0.990421 3.301839 5.464373 5.382240 7.360003 2.811434 4.638724 6.751957 6.687471 2.037054 7.754632 7.876614 3.818038 2.752686 2.929209 2.874849 2.351022 0.000000 0.2127595 0.1938869 0.1169978 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= 226 227 227 227 227 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 10440 NPrTT= 49218 LenC2= 8203 LenP2D= 24076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3323.38429437498 -3322.67788891721 0.706405457770 -3323.47688298494 -0.798994067733 -3323.55436282691 -0.077479841967 -3323.63214917905 -0.077786352136 -3323.64944439392 -0.017295214875 -3323.65354434505 -0.004099951129 -3323.65394283368 -0.000398488624 -3323.65403478549 -0.000091951815 -3323.65404402270 -0.000009237210 -3323.65404668938 -0.000002666678 -3323.65442905668 -0.000382367301 -3323.65442896325 0.000000093433 -3323.65442926842 -0.000000305172 -3323.65442966352 -0.000000395099 -3323.65442975439 -0.000000090873 -3323.65442975609 -0.000000001701 -3323.65442975649 -0.000000000401 -3323.65442975651 -0.000000000017 -3323.65442975648 0.000000000035 -3323.65442976 20 3.314729752727e+03 -1.229941802768e+04 3.448868727820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391058. IVT= 194758 IEndB= 194758 NGot= 2818572288 MDV= 2400179871 LenX= 2400179871 LenY= 2400121830 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15124429e+00 -2.86963531e-01 -1.09139325e-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 17 17 17 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.011092708 -0.009369898 0.024097792 0.017582889 0.017823609 -0.001857111 -0.014355462 -0.010216186 -0.022062399 -0.017103657 0.001911354 -0.022035607 0.024476794 -0.007519555 -0.000975030 -0.014198151 0.002686876 0.023898102 0.005088738 0.031274438 0.008191756 -0.034277508 -0.000429781 -0.001537376 0.002090875 -0.015286716 0.000312656 -0.006207181 0.014224185 -0.000050996 -0.014442604 -0.006341619 0.000944892 0.005245262 -0.008902491 -0.005693224 0.048536213 0.010259021 -0.003517452 0.013405827 -0.005608000 -0.000736463 0.011188141 0.015434294 -0.000821259 0.000086199 -0.009566249 -0.009640944 -0.013268818 0.015664076 0.000448265 -0.005041545 -0.019773737 0.000706897 -0.002693719 -0.007174201 -0.003634160 -0.001075880 -0.007958011 0.004089940 0.001026666 0.008702923 0.002792537 0.000819060 0.005312945 -0.002935008 0.003897292 -0.010680583 -0.006774716 0.000313279 -0.004466694 0.016788908 0.048536213 0.013111859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3323.67707464595 -3323.67717497177 -0.000100325828 -3323.67717575493 -0.000000783160 -3323.67736788030 -0.000192125369 -3323.67736737722 0.000000503082 -3323.67736802625 -0.000000649031 -3323.67736843014 -0.000000403889 -3323.67736860513 -0.000000174988 -3323.67736860720 -0.000000002075 -3323.67736860734 -0.000000000136 -3323.67736860733 0.000000000007 -3323.67736860743 -0.000000000093 -3323.67736861 12 3.313553909467e+03 -1.223001036622e+04 3.415206991772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391058. IVT= 194758 IEndB= 194758 NGot= 2818572288 MDV= 2400179871 LenX= 2400179871 LenY= 2400121830 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728588 -100.726932 -100.726868 -100.725841 -100.724774 -100.724626 -18.796300 -14.066623 -14.047793 -14.047434 -14.040784 -10.090309 -10.088144 -10.052145 -10.034106 -10.033208 -9.981208 -9.968695 -9.207325 -9.205492 -9.205434 -9.204573 -9.203308 -9.203219 -7.034238 -7.032368 -7.032347 -7.031542 -7.030167 -7.030122 -7.018986 -7.018503 -7.017223 -7.017163 -7.016800 -7.016692 -7.016225 -7.015688 -7.015042 -7.014954 -7.014712 -7.014406 -0.994195 -0.962819 -0.917582 -0.892289 -0.860732 -0.847101 -0.841596 -0.768611 -0.767327 -0.766006 -0.764977 -0.724088 -0.688223 -0.661411 -0.615544 -0.597815 -0.554698 -0.549650 -0.522158 -0.488634 -0.471076 -0.467234 -0.454984 -0.443927 -0.438758 -0.427080 -0.422426 -0.418058 -0.415983 -0.404486 -0.376653 -0.350608 -0.345351 -0.332182 -0.312431 -0.307819 -0.307180 -0.304107 -0.302801 -0.297457 -0.292194 -0.285556 -0.281418 -0.280037 -0.277840 -0.268585 -0.266288 -0.263144 -0.246362 -0.242638 -0.242105 -0.129679 -0.109292 -0.093763 -0.091258 -0.052807 -0.043531 -0.037045 -0.015278 0.004491 0.046862 0.052624 0.075906 0.090041 0.096878 0.102941 0.116040 0.135412 0.145909 0.146777 0.156720 0.167872 0.176454 0.189293 0.204078 0.233972 0.245929 0.254521 0.266949 0.276318 0.282028 0.286945 0.303305 0.304771 0.309815 0.320004 0.323579 0.327959 0.352621 0.364774 0.366192 0.375326 0.400379 0.401714 0.430714 0.435201 0.441206 0.452348 0.486021 0.492947 0.517359 0.533506 0.539887 0.543221 0.560619 0.565679 0.578410 0.590206 0.604691 0.610582 0.612444 0.625016 0.636966 0.649203 0.660023 0.666904 0.682970 0.686408 0.691199 0.705123 0.720094 0.730631 0.733184 0.746931 0.751585 0.756632 0.762654 0.770197 0.779246 0.801755 0.809520 0.815250 0.840485 0.856689 0.886080 0.902821 0.925942 0.937846 0.949673 0.959707 0.982252 0.991844 0.998280 1.024005 1.062346 1.075352 1.094289 1.120902 1.149755 1.192638 1.250043 1.309826 1.387985 1.435760 1.464914 1.568607 5.844108 5.849175 5.850883 5.852087 5.869786 5.875170 5.878780 5.882687 5.886054 5.886447 5.893008 5.893189 5.893915 5.897084 5.898531 5.901647 5.905488 5.908414 8.567930 8.651107 8.672405 8.701969 8.723687 8.750583 22.356777 22.405966 22.413221 22.456661 22.501819 22.522446 22.570083 31.429327 31.465177 31.509454 31.528826 41.430646 217.441781 217.535783 217.550204 217.580286 217.607175 217.638388 137.016876 137.016929 137.016926 137.016867 137.016935 137.016921 29.119329 22.044871 22.044603 22.044521 22.044266 15.960956 15.960987 15.956465 15.955395 15.955414 15.959695 15.957745 21.398277 21.398451 21.398449 21.398284 21.398487 21.398416 20.477939 20.478267 20.478206 20.477879 20.478121 20.478395 20.498017 20.498682 20.498134 20.498136 20.498728 20.498791 20.498034 20.498769 20.498157 20.498093 20.498638 20.498840 1.801532 2.502010 1.970264 2.024472 2.217143 2.342185 2.214010 3.135836 3.148396 3.137199 3.149015 1.723020 2.125629 2.056117 1.862477 1.789470 2.324956 1.850980 1.853148 1.604725 1.543206 1.574346 1.498729 1.689018 1.984059 1.764963 2.029721 1.767452 2.030108 1.504518 1.425943 1.942750 1.558934 1.681290 2.040413 2.302908 2.318047 2.323583 2.344080 2.354849 2.375560 2.380145 2.442084 2.500563 2.507023 2.633124 2.626472 2.224134 2.147352 1.996116 2.086989 2.129427 2.108726 3.051292 3.029699 2.694019 2.692859 2.491044 2.520757 1.549823 2.142539 1.742603 1.588418 1.763929 1.425428 1.788623 2.128088 1.746341 1.993527 1.440932 1.604130 1.734743 1.855775 1.941511 1.218084 1.328478 1.967683 1.665491 2.385324 1.611274 1.640361 2.424839 1.831307 1.940686 2.004945 1.619913 1.806420 1.980800 1.977374 1.938222 2.803570 2.043528 2.288831 2.589978 2.520733 2.059623 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2017-04-30T20:37:46.000+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 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H 0.158512 0.167963 0.159089 0.160153 0.161845 0.160285 -0.415026 -0.308569 -0.008435 0.003557 0.111816 -0.363893 0.004558 0.329129 0.313230 -0.391370 -0.946101 -0.944220 0.246900 0.238023 0.361245 0.233814 0.219910 0.347584 0.00000 -100.72463 -18.79630 -14.06662 -14.04779 -14.04743 -14.04078 -10.09031 -10.08814 -10.05215 -10.03411 -10.03321 -9.98121 -9.96870 -9.20733 -9.20549 -9.20543 -9.20457 -9.20331 -9.20322 -7.03424 -7.03237 -7.03235 -7.03154 -7.03017 -7.03012 -7.01899 -7.01850 -7.01722 -7.01716 -7.01680 -7.01669 -7.01623 -7.01569 -7.01504 -7.01495 -7.01471 -7.01441 -0.99419 -0.96282 -0.91758 -0.89229 -0.86073 -0.84710 -0.84160 -0.76861 -0.76733 -0.76601 -0.76498 -0.72409 -0.68822 -0.66141 -0.61554 -0.59782 -0.55470 -0.54965 -0.52216 -0.48863 -0.47108 -0.46723 -0.45498 -0.44393 -0.43876 -0.42708 -0.42243 -0.41806 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74388 1.22395 0.97501 1.01101 1.09660 0.91250 1.79791 1.80326 1.78516 0.22777 0.22714 0.22912 0.86091 0.93158 0.69488 0.84992 0.94118 0.58175 0.74388 1.22396 0.97507 1.01049 1.09951 0.90224 1.80064 1.78289 1.80298 0.22723 0.22921 0.22708 0.89939 0.66731 0.92892 0.86706 0.54799 0.92966 0.74388 1.22395 0.97500 1.01093 1.09785 0.90929 1.79310 1.80329 1.78998 0.22820 0.22703 0.22848 0.79925 0.93315 0.75933 0.75342 0.93045 0.66626 0.74388 1.22395 0.97501 1.01099 1.09720 0.91145 1.79780 1.80323 1.78531 0.22767 0.22715 0.22906 0.86094 0.93093 0.69745 0.83321 0.94708 0.58140 0.74387 1.22396 0.97503 1.01055 1.09851 0.90228 1.79017 1.79328 1.80311 0.22848 0.22806 0.22713 0.76137 0.80327 0.92989 0.66470 0.75574 0.93631 0.74388 1.22395 0.97501 1.01096 1.09759 0.91057 1.79403 1.80259 1.78972 0.22807 0.22719 0.22853 0.81171 0.92306 0.75561 0.75987 0.93266 0.66296 1.13237 0.85951 0.94687 0.90893 1.28167 1.07029 1.08082 0.49132 0.37397 0.30135 1.15911 0.83118 0.82621 0.70489 0.95792 1.00677 1.15875 0.05930 0.16390 0.43404 1.15972 0.83029 0.88893 0.73189 1.03175 1.02630 0.88196 0.09674 0.10548 0.29483 1.15974 0.83027 0.89056 0.73614 0.93465 1.12095 0.87725 -0.07918 0.25732 0.28761 1.15975 0.83023 0.89194 0.73728 1.13453 0.91952 0.87877 0.24443 -0.14467 0.27618 1.17429 0.81427 0.73509 0.62099 0.81569 0.88334 0.94928 0.04073 0.12638 0.20438 1.17439 0.81425 0.78338 0.23578 0.88332 0.87406 0.78815 0.00756 0.23118 0.17829 1.17442 0.81416 0.78105 0.25709 0.87937 0.89124 0.77097 0.16227 -0.23654 0.20625 1.17442 0.81415 0.78064 0.26194 0.88423 0.88479 0.77151 -0.01896 -0.04278 0.20997 1.17441 0.81426 0.74300 0.62033 0.91182 0.75775 0.91414 0.14885 0.08107 0.17909 1.17480 0.81364 0.69662 1.16529 0.82301 0.81511 0.75651 0.18422 0.17854 0.16991 1.17480 0.81363 0.69655 1.16694 0.77223 0.86268 0.75836 0.18744 0.17441 0.16831 0.50529 0.22875 0.51113 0.25765 0.47730 0.16049 0.51346 0.24526 0.51304 0.27497 0.48696 0.16339 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 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H 0.106482 0.134491 0.127150 0.116298 0.124294 0.122032 -0.447101 -0.302076 -0.047880 -0.015321 0.072030 -0.364438 0.029642 0.299726 0.280083 -0.344738 -0.777646 -0.775341 0.265959 0.231217 0.362206 0.241281 0.211989 0.349658 0.00000 2.70212019e+00 -1.70334133e-01 4.28411884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8681 -0.4329 1.0889 6.9674 -129.6737 -158.5207 -141.4454 -3.7948 6.3959 1.4199 13.5396 -15.3075 1.7679 -3.7948 6.3959 1.4199 356.0779 52.3981 27.2796 75.8754 -14.0241 46.2725 81.0510 17.4018 13.9738 15.2751 -4902.0457 -5011.9620 -836.5792 -3.4936 221.1967 66.2246 -133.5763 0.6724 -124.2948 -1828.9910 -948.2551 -967.2266 27.7031 20.8895 60.8837 0 -3323.6773686 5.949E-9 2.665E-5 10.0663708,-11.3807401,1.3143693,-2.8213465,4.7552119,1.0556474 C01 [X(C7H6Cl6N4O1)] 2.7021202 -0.1703341 0.4284119 @ -0.000005746 -0.000004218 0.000007809 -0.000007988 0.000002705 0.000001510 -0.000005759 -0.000012792 0.000003039 -0.000002499 -0.000007502 0.000003514 0.000005948 -0.000007782 0.000004318 0.000003629 -0.000003504 0.000009559 0.000011663 0.000078877 0.000006277 0.000070640 0.000008943 -0.000041434 0.000047785 0.000032374 0.000001219 0.000029122 -0.000009767 0.000007279 0.000070441 -0.000002531 -0.000001232 -0.000016827 0.000030833 -0.000004292 -0.000043128 -0.000027258 0.000025257 -0.000091190 -0.000003962 0.000004436 -0.000058964 -0.000010092 -0.000014774 -0.000024254 -0.000085610 -0.000029888 0.000020362 -0.000009459 0.000004718 0.000021705 0.000008563 0.000010540 0.000000465 -0.000001913 -0.000001147 0.000008289 0.000006807 0.000000387 -0.000029627 -0.000003694 0.000006754 -0.000002945 0.000012264 -0.000000417 0.000000382 0.000010065 -0.000004166 -0.000001504 -0.000001348 0.000000736 368.8191 AuxInfo=1/0/N:12,16,14,15,13,18,17,4,5,6,1,2,3,8,11,9,10,7/E:(3,4)(6,7)(8,9,10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,15.2,16.2,17.2/rA:24ClClClClClClONN2N2N2CC3C3C3CCCHHHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s7s12;s1s2s3s15;s4s5s6s14;s12;s12;s8;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000032639 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H6Cl6N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.8191 0 1 AuxInfo=1/0/N:12,16,14,15,13,18,17,4,5,6,1,2,3,8,11,9,10,7/E:(3,4)(6,7)(8,9,10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,15.2,16.2,17.2/rA:24ClClClClClClONN2N2N2CC3C3C3CCCHHHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s7s12;s1s2s3s15;s4s5s6s14;s12;s12;s8;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14178.inp" -scrdir="/scratch/" chk=000032639-Freq.chk nprocshared=8 mem=21GB #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 000032639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000189 0.000059 0.110567 0.035287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.641528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2177.5720475804 240 528 240 93 93 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 24 24 24 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 0 368.8191 AuxInfo=1/0/N:12,16,14,15,13,18,17,4,5,6,1,2,3,8,11,9,10,7/E:(3,4)(6,7)(8,9,10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,15.2,16.2,17.2/rA:24ClClClClClClONN2N2N2CC3C3C3CCCHHHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s7s12;s1s2s3s15;s4s5s6s14;s12;s12;s8;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021665 0.000000 3.034421 3.009671 0.000000 6.062835 6.909927 4.948549 0.000000 6.994541 7.899559 6.933890 3.016189 0.000000 5.074399 6.997098 5.608682 3.034654 3.013671 0.000000 8.276903 6.881220 8.571147 8.557270 7.275852 8.724952 0.000000 5.836919 5.008574 6.116068 5.967359 5.020159 6.034518 2.807832 0.000000 5.108118 5.286108 5.190336 3.763652 2.931381 3.813827 5.042764 2.356737 0.000000 3.676179 2.940376 3.883976 5.140501 5.284490 5.167350 4.864210 2.340955 2.446389 0.000000 3.214149 4.074853 3.063829 3.153473 4.078987 3.116859 6.883677 4.093497 2.419595 2.420747 0.000000 7.120695 6.475833 7.398209 6.375172 4.808418 6.446486 2.479082 1.468989 2.858526 3.734653 5.085089 0.000000 4.751466 4.319946 4.947156 4.830810 4.308582 4.880542 4.153563 1.354664 1.383538 1.387388 2.738917 2.502456 0.000000 4.401278 5.100101 4.339306 2.766261 2.819983 2.773511 6.315709 3.547558 1.349555 2.724697 1.362991 4.205604 2.301713 0.000000 2.754670 2.817079 2.783080 4.377305 5.105654 4.368812 6.181122 3.536010 2.725068 1.346996 1.367765 4.804408 2.302656 2.292008 0.000000 8.277060 7.149155 8.333446 7.552905 6.116163 7.930334 1.475449 2.445580 4.237545 4.717380 6.352135 1.537876 3.690248 5.561701 5.910980 0.000000 1.871156 1.843881 1.856550 5.316931 6.495531 5.262412 7.244157 4.816759 4.259246 2.476311 2.456603 6.186696 3.724175 3.687794 1.535088 7.175968 0.000000 5.378360 6.487549 5.202400 1.864291 1.847331 1.860528 7.486124 4.834570 2.478537 4.259950 2.453186 5.169031 3.723084 1.535868 3.689665 6.544179 4.908218 0.000000 7.307843 6.870626 7.340588 5.616882 3.920975 5.927089 3.439655 2.103641 2.480237 4.005180 4.858620 1.102956 2.647874 3.784143 4.855332 2.196297 6.334109 4.500541 0.000000 7.287015 6.954512 7.971752 6.870813 4.952775 6.467226 2.815848 2.122335 3.275091 4.229303 5.480054 1.110184 3.035279 4.570782 5.251366 2.186786 6.617053 5.438454 1.782832 0.000000 5.923134 4.680226 6.266817 6.795578 6.031926 6.853797 2.386484 1.026140 3.279409 2.494224 4.658076 2.141456 2.048536 4.348911 3.827661 2.579449 4.870456 5.730995 2.986082 2.684154 0.000000 8.395477 7.011775 8.057836 7.351169 6.271066 8.139570 2.049788 2.732532 4.370659 4.730201 6.333268 2.183574 3.811986 5.610177 5.876102 1.101611 7.090920 6.598683 2.525404 3.102474 2.826537 0.000000 9.229223 8.237057 9.326645 8.105257 6.359841 8.446206 2.148818 3.409710 4.922721 5.723164 7.184662 2.182693 4.593928 6.261338 6.867726 1.107624 8.190370 7.067645 2.567243 2.498056 3.635906 1.799522 0.000000 8.605351 7.417468 9.195739 9.100818 7.570254 8.980163 0.990421 3.301838 5.464372 5.382240 7.360003 2.811434 4.638723 6.751957 6.687470 2.037055 7.754633 7.876614 3.818038 2.752686 2.929209 2.874849 2.351022 0.000000 C7H6Cl6N4O 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 0 368.8191 AuxInfo=1/0/N:12,16,14,15,13,18,17,4,5,6,1,2,3,8,11,9,10,7/E:(3,4)(6,7)(8,9,10,11,12,13)(16,17)/CRV:3.3,4.3,5.3,15.2,16.2,17.2/rA:24ClClClClClClONN2N2N2CC3C3C3CCCHHHHHH/rB:;;;;;;;;;;s8;s8s9s10;s9s11;s10s11;s7s12;s1s2s3s15;s4s5s6s14;s12;s12;s8;s16;s16;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2127595 0.1938869 0.1169978 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= 10440 NPrTT= 49218 LenC2= 8203 LenP2D= 24076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.00D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 224 224 224 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3323.40487120312 -3322.64467385682 0.760197346300 -3323.56389308490 -0.919219228086 -3323.57236471996 -0.008471635063 -3323.66572325253 -0.093358532562 -3323.67211893695 -0.006395684427 -3323.67666080849 -0.004541871536 -3323.67706167774 -0.000400869252 -3323.67710624241 -0.000044564663 -3323.67711381854 -0.000007576134 -3323.67726116010 -0.000147341563 -3323.67725802702 0.000003133083 -3323.67726231309 -0.000004286067 -3323.67726223314 0.000000079944 -3323.67726242686 -0.000000193713 -3323.67726243288 -0.000000006024 -3323.67726243329 -0.000000000413 -3323.67726243337 -0.000000000075 -3323.67726243338 -0.000000000009 -3323.67726243341 -0.000000000038 -3323.67726243 20 3.313554369368e+03 -1.223001153905e+04 3.415207859670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391442. IVT= 195142 IEndB= 195142 NGot= 2818572288 MDV= 2400179487 LenX= 2400179487 LenY= 2400121446 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= 28920 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425203934. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.82D-14 1.33D-09 XBig12= 3.82D+02 8.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.82D-14 1.33D-09 XBig12= 2.01D+02 2.77D+00. 72 vectors produced by pass 2 Test12= 1.82D-14 1.33D-09 XBig12= 1.39D+00 1.79D-01. 72 vectors produced by pass 3 Test12= 1.82D-14 1.33D-09 XBig12= 4.05D-03 6.79D-03. 67 vectors produced by pass 4 Test12= 1.82D-14 1.33D-09 XBig12= 4.12D-06 1.75D-04. 24 vectors produced by pass 5 Test12= 1.82D-14 1.33D-09 XBig12= 8.22D-10 2.94D-06. 3 vectors produced by pass 6 Test12= 1.82D-14 1.33D-09 XBig12= 2.68D-13 6.36D-08. 1 vectors produced by pass 7 Test12= 1.82D-14 1.33D-09 XBig12= 3.30D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.256 18.149 182.917 -3.268 -2.265 130.265 364.823 54.992 335.087 -9.230 -5.510 255.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.400S 2017-04-30T20:40:31.000+02:00 -100.72855 -100.72693 -100.72686 -100.72584 -100.72477 -100.72462 -18.79629 -14.06662 -14.04779 -14.04744 -14.04077 -10.09030 -10.08814 -10.05214 -10.03410 -10.03320 -9.98121 -9.96870 -9.20730 -9.20549 -9.20543 -9.20457 -9.20331 -9.20321 -7.03421 -7.03236 -7.03234 -7.03154 -7.03016 -7.03012 -7.01896 -7.01847 -7.01722 -7.01716 -7.01679 -7.01668 -7.01622 -7.01568 -7.01504 -7.01495 -7.01471 -7.01440 -0.99419 -0.96281 -0.91758 -0.89229 -0.86073 -0.84710 -0.84159 -0.76860 -0.76732 -0.76600 -0.76497 -0.72409 -0.68822 -0.66141 -0.61554 -0.59781 -0.55470 -0.54965 -0.52216 -0.48863 -0.47107 -0.46723 -0.45498 -0.44393 -0.43875 -0.42708 -0.42242 -0.41806 -0.41598 -0.40449 -0.37665 -0.35060 -0.34535 -0.33218 -0.31243 -0.30781 -0.30717 -0.30410 -0.30280 -0.29744 -0.29219 -0.28554 -0.28142 -0.28003 -0.27783 -0.26858 -0.26628 -0.26314 -0.24636 -0.24264 -0.24210 -0.12968 -0.10929 -0.09376 -0.09126 -0.05280 -0.04353 -0.03704 -0.01527 0.00449 0.04686 0.05263 0.07591 0.09004 0.09688 0.10294 0.11605 0.13541 0.14592 0.14678 0.15676 0.16788 0.17646 0.18929 0.20410 0.23400 0.24594 0.25452 0.26695 0.27633 0.28203 0.28694 0.30334 0.30478 0.30980 0.32000 0.32359 0.32794 0.35260 0.36479 0.36621 0.37530 0.40042 0.40175 0.43073 0.43522 0.44124 0.45235 0.48604 0.49294 0.51736 0.53351 0.53991 0.54324 0.56063 0.56569 0.57843 0.59020 0.60471 0.61059 0.61245 0.62504 0.63697 0.64921 0.66004 0.66690 0.68299 0.68643 0.69119 0.70513 0.72011 0.73063 0.73320 0.74697 0.75161 0.75664 0.76265 0.77021 0.77921 0.80170 0.80952 0.81523 0.84048 0.85670 0.88610 0.90281 0.92594 0.93784 0.94968 0.95971 0.98222 0.99185 0.99828 1.02401 1.06235 1.07534 1.09428 1.12091 1.14975 1.19266 1.25005 1.30984 1.38799 1.43576 1.46491 1.56862 5.84410 5.84919 5.85090 5.85209 5.86978 5.87518 5.87880 5.88270 5.88605 5.88647 5.89301 5.89319 5.89391 5.89708 5.89855 5.90165 5.90546 5.90845 8.56793 8.65111 8.67241 8.70197 8.72369 8.75059 22.35678 22.40597 22.41323 22.45666 22.50182 22.52245 22.57008 31.42933 31.46518 31.50945 31.52883 41.43066 217.44179 217.53579 217.55021 217.58029 217.60719 217.63840 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 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C H H H H H H 0.106454 0.134517 0.127137 0.116277 0.124368 0.122023 -0.447088 -0.302067 -0.047957 -0.015307 0.071983 -0.364483 0.029704 0.299773 0.280087 -0.344713 -0.777635 -0.775405 0.265965 0.231224 0.362225 0.241281 0.211985 0.349651 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 17 18 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C 0.106454 0.134517 0.127137 0.116277 0.124368 0.122023 -0.097437 0.060158 -0.047957 -0.015307 0.071983 0.132706 0.029704 0.299773 0.280087 0.108553 -0.777635 -0.775405 0.00000 -2.50890520e+00 -1.01674765e+00 4.32454552e-01 2.03255661e+02 1.81488682e+01 1.82916659e+02 -3.26824346e+00 -2.26528507e+00 1.30264990e+02 -7.1081 -6.4975 -4.5689 0.0007 0.0016 0.0021 2.8033 8.5729 26.5199 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 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 -4.8419 8.0325 26.5052 55.5694 60.5710 77.5965 82.0554 115.9697 126.2878 154.5754 173.7120 179.3640 204.0525 213.9978 224.0807 245.2202 251.9894 277.8827 289.2879 309.5691 323.0634 336.8446 360.0512 378.8202 407.7744 467.4742 526.3122 605.5634 626.9315 646.4170 660.6072 731.1977 738.2668 760.3574 769.0832 772.6988 783.7791 835.2559 845.0603 892.4163 898.3595 992.9376 1004.2786 1038.2989 1041.4126 1128.3053 1160.8591 1180.8296 1238.0549 1293.3023 1318.6251 1325.9823 1343.9588 1375.4058 1385.3252 1451.5203 1462.8312 1473.4815 1494.8567 1593.4390 2967.7631 3002.0827 3078.0646 3101.3761 3506.5398 3570.2636 25.7906 21.4767 4.9992 8.1639 8.7478 14.2923 5.0058 9.0676 6.5048 20.2494 6.9041 21.3360 10.5403 14.3245 19.9012 12.1909 24.5557 13.8800 4.8555 12.0249 4.2564 1.1997 10.1523 25.8014 13.5921 4.4790 4.3006 13.3727 6.0280 11.3097 12.6579 1.9777 6.5337 2.9764 6.7233 8.3100 5.6049 11.9104 2.6995 3.3981 7.6666 6.6892 2.2358 3.6265 2.1611 3.3206 2.5203 1.7315 1.4554 6.2781 1.9996 1.7030 1.9680 1.1972 2.4006 3.5397 1.0838 1.1146 5.5276 7.5338 1.0693 1.0655 1.0926 1.1013 1.0769 1.0665 0.0004 0.0008 0.0021 0.0149 0.0189 0.0507 0.0199 0.0719 0.0611 0.2851 0.1227 0.4044 0.2586 0.3865 0.5888 0.4319 0.9187 0.6315 0.2394 0.6790 0.2617 0.0802 0.7754 2.1815 1.3316 0.5767 0.7019 2.8893 1.3959 2.7844 3.2546 0.6230 2.0982 1.0139 2.3430 2.9233 2.0286 4.8957 1.1358 1.5945 3.6455 3.8857 1.3286 2.3035 1.3809 2.4907 2.0011 1.4225 1.3144 6.1870 2.0485 1.7641 2.0943 1.3344 2.7144 4.3940 1.3664 1.4258 7.2776 11.2702 5.5491 5.6580 6.0991 6.2410 7.8017 8.0099 0.0149 0.0513 0.6412 2.2331 2.2488 0.7329 3.5409 2.9857 4.9694 0.7677 0.1958 0.2999 7.8411 1.6156 0.9137 0.5449 0.5364 0.4017 1.0744 21.4812 39.4075 150.8257 1.0077 0.8953 0.2190 22.8806 8.1981 0.9047 18.6613 179.2646 116.3815 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