Gaussian 09 GINC-KIMIK2072 CBGUSER 000035580 EM64L-G09RevD.01 5-May-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 366.82309999999995 0 1 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14930.inp" -scrdir="/scratch/" chk=000035580.chk nprocshared=4 mem=3GB #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 000035580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 12 13 13 14 13 15 14 15 12 16 19 20 21 22 18 17 23 24 25 1.8106 1.8087 1.8099 1.8105 1.8086 1.8099 1.4208 1.3708 1.3449 1.3428 1.3447 1.3428 1.3428 1.3429 1.521 1.5181 1.0967 1.0966 1.0973 1.0974 1.4908 1.4908 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 13 14 12 12 12 16 16 19 7 7 7 11 11 21 7 7 8 8 8 10 9 9 10 11 11 11 23 23 24 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 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 13 14 15 15 16 19 20 19 20 20 11 21 22 21 22 22 8 9 9 10 18 18 10 17 17 23 24 25 24 25 25 2 3 15 3 15 15 5 6 14 6 14 14 116.8194 113.542 113.5469 113.3649 111.8406 109.6147 109.6124 109.8067 109.8627 105.9311 108.8555 109.8914 110.0401 109.4299 109.2877 109.3197 116.8281 116.8872 126.2847 126.6321 116.6707 116.6973 126.6294 116.6847 116.6858 111.0149 110.2729 111.0065 108.0636 108.303 108.0723 105.5671 107.8761 110.8366 105.7789 115.7334 110.6092 105.5674 107.8748 110.831 105.7797 115.7359 110.6125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 14 14 13 13 15 15 13 13 15 15 14 14 16 16 16 19 19 19 20 20 20 12 12 12 19 19 19 20 20 20 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 13 13 13 13 14 14 13 13 15 15 14 14 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 11 21 22 8 9 7 9 10 18 7 8 10 17 8 18 9 17 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 4 5 6 4 5 6 1 2 3 1 2 3 -179.1492 61.0237 -59.4063 179.999 -0.0304 179.9818 0.0144 -0.018 -179.984 -179.9842 -0.0168 0.0233 179.9813 0.0232 179.9893 -0.0262 -179.9841 -179.382 -59.2689 60.409 -57.3515 62.7616 -177.5605 58.518 178.6311 -61.691 60.283 -179.9812 -60.24 -61.6373 58.0985 177.8397 -177.7606 -58.0248 61.7164 -120.0252 0.1183 120.3726 60.0052 -179.8512 -59.597 -119.9673 0.1785 120.4274 59.9949 -179.8593 -59.6104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 50479 LenC2= 8425 LenP2D= 24656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.82D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00486 0.00526 0.00887 0.00889 0.01389 0.01616 0.01760 0.02078 0.02425 0.02445 0.02448 0.02829 0.03827 0.04521 0.04948 0.05503 0.05541 0.05671 0.08065 0.10649 0.11066 0.11109 0.11845 0.12005 0.12290 0.13537 0.15903 0.16000 0.16027 0.18570 0.21582 0.21936 0.22970 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25060 0.25209 0.25293 0.25322 0.25333 0.25360 0.25437 0.25656 0.27334 0.29456 0.30176 0.30945 0.32046 0.33383 0.33980 0.34025 0.34058 0.34220 0.34276 0.34312 0.34764 0.35719 0.50500 0.51745 0.54618 0.56070 0.56226 0.56697 0.58866 RFO step: Lambda=-7.77887695D-07. 1 2 3 0.00198064 0.00000334 0.00000000 0.00000153 0.00000056 0.00000056 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 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 3.51846 3.48647 3.51807 3.52354 3.47348 3.52311 2.84781 2.55576 2.59386 2.55325 2.59156 2.56284 2.58491 2.56625 2.88432 2.92070 2.08880 2.08879 2.08801 2.08793 2.90015 2.90117 2.08972 2.08555 2.08972 2.05901 1.99548 2.00199 1.99883 1.93375 1.90651 1.90644 1.92378 1.92379 1.86829 1.85581 1.88594 1.88632 1.96892 1.96910 1.89410 2.01336 2.08832 2.18150 2.19737 2.06878 2.01704 2.19119 2.06730 2.02470 1.94606 1.92717 1.94609 1.87933 1.88312 1.87931 1.90061 1.90695 1.89582 1.90061 1.96276 1.89652 1.90417 1.90390 1.89134 1.90412 1.96726 1.89222 -3.13740 1.02764 -1.01882 -3.14083 -0.00204 3.14041 0.00179 -0.00123 -3.14136 -3.13988 -0.00138 0.00034 -3.14136 0.00035 3.14051 0.00014 -3.14134 -3.14117 -1.07698 1.07727 -1.01863 1.04556 -3.08338 1.01951 3.08370 -1.04524 1.05331 -3.14136 -1.05285 -1.05904 1.02947 3.11798 -3.11760 -1.02908 1.05943 -2.10534 0.00386 2.11361 1.03757 -3.13641 -1.02667 -2.10180 0.00313 2.10854 1.03969 -3.13857 -1.03316 -0.00003 0.00007 -0.00004 -0.00002 0.00008 -0.00004 0.00006 0.00024 -0.00015 0.00007 -0.00020 0.00012 -0.00002 -0.00005 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00003 0.00004 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00003 -0.00007 0.00001 0.00005 -0.00009 0.00007 0.00001 -0.00010 0.00009 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00008 -0.00003 0.00002 0.00001 -0.00007 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00009 0.00008 0.00009 -0.00008 0.00006 -0.00002 -0.00012 0.00006 -0.00001 -0.00003 -0.00002 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00005 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00008 -0.00002 0.00000 0.00003 0.00000 0.00007 -0.00030 0.00016 -0.00016 0.00011 -0.00013 0.00015 0.00013 -0.00015 -0.00003 -0.00008 -0.00008 0.00000 0.00000 0.00014 0.00017 -0.00004 -0.00006 -0.00004 -0.00038 -0.00010 -0.00007 0.00022 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00008 -0.00012 -0.00016 -0.00015 0.00015 0.00015 0.00010 0.00008 -0.00027 0.00019 -0.00011 0.00002 0.00009 -0.00013 0.00009 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00023 -0.00012 0.00000 0.00045 -0.00013 0.00002 -0.00019 -0.00012 0.00002 0.00033 -0.00009 0.00012 0.00010 0.00015 -0.00066 0.00054 0.00058 -0.00069 0.00066 -0.00044 -0.00091 0.00041 -0.00004 -0.00015 -0.00034 0.00072 0.00000 0.00011 0.00001 -0.00018 0.00018 -0.00004 -0.00022 0.00014 0.00002 -0.00016 0.00020 0.00003 0.00002 0.00000 0.00010 0.00009 0.00007 -0.00001 -0.00002 -0.00004 0.00010 0.00026 0.00044 -0.00088 -0.00072 -0.00054 -0.00019 0.00003 0.00022 -0.00029 -0.00007 0.00013 -0.00030 -0.00015 -0.00034 -0.00025 -0.00011 -0.00032 0.00045 0.00080 -0.00050 0.00022 -0.00061 0.00031 -0.00021 -0.00030 0.00014 0.00004 0.00016 0.00016 -0.00013 -0.00010 -0.00060 -0.00059 0.00003 0.00007 0.00003 -0.00001 0.00025 0.00025 -0.00003 0.00021 0.00019 0.00016 -0.00009 -0.00008 -0.00040 0.00007 0.00010 0.00012 -0.00031 -0.00041 0.00046 -0.00024 0.00045 -0.00020 -0.00014 0.00012 0.00002 -0.00013 0.00003 0.00010 0.00007 -0.00013 0.00007 0.00003 -0.00008 0.00004 -0.00015 0.00028 0.00013 -0.00013 -0.00024 0.00013 -0.00013 0.00027 -0.00001 -0.00012 -0.00020 0.00021 -0.00093 -0.00066 -0.00131 -0.00162 0.00159 0.00167 -0.00173 0.00138 -0.00057 -0.00244 0.00110 0.00001 -0.00067 -0.00044 0.00146 -0.00032 0.00034 -0.00007 -0.00008 -0.00003 0.00008 0.00007 0.00012 -0.00021 -0.00021 -0.00017 -0.00016 -0.00017 -0.00016 -0.00048 -0.00049 -0.00048 0.00011 0.00011 0.00011 0.00124 0.00093 0.00080 -0.00052 -0.00082 -0.00096 0.00040 0.00015 -0.00008 -0.00021 -0.00047 -0.00069 -0.00032 -0.00007 -0.00036 -0.00026 -0.00008 -0.00032 0.00052 0.00050 -0.00033 0.00006 -0.00050 0.00018 -0.00007 -0.00017 -0.00001 0.00001 0.00008 0.00008 -0.00013 -0.00010 -0.00047 -0.00042 -0.00001 0.00001 -0.00001 -0.00039 0.00016 0.00018 0.00019 0.00016 0.00015 0.00014 -0.00008 -0.00007 -0.00032 -0.00005 -0.00006 -0.00003 -0.00016 -0.00026 0.00056 -0.00016 0.00017 -0.00001 -0.00025 0.00014 0.00011 -0.00026 0.00011 0.00015 0.00007 -0.00015 0.00005 0.00003 -0.00004 0.00004 -0.00014 0.00005 0.00001 -0.00013 0.00021 0.00000 -0.00011 0.00008 -0.00013 -0.00010 0.00013 0.00012 -0.00081 -0.00056 -0.00117 -0.00227 0.00213 0.00225 -0.00242 0.00204 -0.00101 -0.00335 0.00151 -0.00003 -0.00081 -0.00078 0.00219 -0.00032 0.00045 -0.00007 -0.00026 0.00015 0.00004 -0.00015 0.00026 -0.00018 -0.00037 0.00003 -0.00013 -0.00015 -0.00017 -0.00038 -0.00040 -0.00042 0.00011 0.00009 0.00007 0.00134 0.00119 0.00124 -0.00140 -0.00154 -0.00149 0.00021 0.00018 0.00015 -0.00050 -0.00053 -0.00056 3.51814 3.48640 3.51771 3.52328 3.47340 3.52279 2.84834 2.55626 2.59353 2.55332 2.59106 2.56302 2.58484 2.56608 2.88431 2.92070 2.08888 2.08888 2.08788 2.08783 2.89969 2.90075 2.08971 2.08556 2.08971 2.05862 1.99564 2.00217 1.99902 1.93391 1.90666 1.90658 1.92371 1.92373 1.86796 1.85577 1.88588 1.88629 1.96875 1.96884 1.89466 2.01319 2.08850 2.18149 2.19712 2.06892 2.01714 2.19093 2.06741 2.02485 1.94613 1.92702 1.94615 1.87935 1.88308 1.87934 1.90047 1.90700 1.89583 1.90049 1.96297 1.89652 1.90406 1.90398 1.89121 1.90402 1.96739 1.89234 -3.13820 1.02709 -1.01998 3.14008 0.00009 -3.14053 -0.00064 0.00080 3.14082 3.13995 0.00013 0.00031 3.14101 -0.00043 -3.14049 -0.00018 -3.14089 -3.14123 -1.07724 1.07742 -1.01859 1.04540 -3.08312 1.01933 3.08332 -1.04520 1.05318 -3.14151 -1.05302 -1.05942 1.02907 3.11756 -3.11749 -1.02900 1.05950 -2.10400 0.00506 2.11485 1.03618 -3.13795 -1.02816 -2.10160 0.00330 2.10869 1.03918 -3.13911 -1.03372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000052 0.008374 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.437734e-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 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 12 13 13 14 13 15 14 15 12 16 19 20 21 22 18 17 23 24 25 1.8619 1.845 1.8617 1.8646 1.8381 1.8643 1.507 1.3525 1.3726 1.3511 1.3714 1.3562 1.3679 1.358 1.5263 1.5456 1.1053 1.1053 1.1049 1.1049 1.5347 1.5352 1.1058 1.1036 1.1058 -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 = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 13 13 14 12 12 12 16 16 19 7 7 7 11 11 21 7 7 8 8 8 10 9 9 10 11 11 11 23 23 24 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 10 11 11 11 11 11 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 13 14 15 15 16 19 20 19 20 20 11 21 22 21 22 22 8 9 9 10 18 18 10 17 17 23 24 25 24 25 25 2 3 15 3 15 15 5 6 14 6 14 14 117.9725 114.3327 114.7057 114.5247 110.7957 109.235 109.231 110.2247 110.2253 107.0449 106.3303 108.0564 108.078 112.8105 112.8214 108.5241 115.3569 119.652 124.9909 125.9001 118.5323 115.5676 125.5458 118.4475 116.0068 111.5011 110.4185 111.503 107.6775 107.8948 107.6763 108.8968 109.2604 108.6226 108.8971 112.4579 108.6627 109.1008 109.0853 108.3655 109.098 112.7158 108.416 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 13 13 13 12 12 14 14 13 13 15 15 13 13 15 15 14 14 16 16 16 19 19 19 20 20 20 12 12 12 19 19 19 20 20 20 8 8 8 10 10 10 9 9 9 10 10 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 12 12 12 13 13 13 13 14 14 13 13 15 15 14 14 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 11 21 22 8 9 7 9 10 18 7 8 10 17 8 18 9 17 7 21 22 7 21 22 7 21 22 23 24 25 23 24 25 23 24 25 4 5 6 4 5 6 1 2 3 1 2 -179.7595 58.8796 -58.3741 180.0438 -0.1169 -180.068 0.1024 -0.0707 180.0135 180.098 -0.0793 0.0197 180.0131 0.0199 -180.0621 0.0081 -179.9855 -179.9756 -61.7065 61.7229 -58.3631 59.9059 -176.6646 58.4139 176.6829 -59.8876 60.3504 -179.9867 -60.3239 -60.6788 58.9842 178.647 -178.6252 -58.9622 60.7006 -120.6271 0.2212 121.1007 59.4485 -179.7031 -58.8236 -120.4245 0.1791 120.8103 59.5696 -179.8269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 366.82309999999995 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882204 0.000000 2.926726 2.885726 0.000000 5.879020 6.936737 5.085253 0.000000 6.936120 7.815814 6.928645 2.882090 0.000000 5.084458 6.928374 5.854865 2.926644 2.885637 0.000000 5.902587 4.955148 5.902900 5.902829 4.953877 5.901440 0.000000 5.104259 5.218068 5.098978 3.718650 2.910685 3.717744 2.313463 0.000000 3.718426 2.910981 3.718302 5.104785 5.217855 5.098560 2.314025 2.399518 0.000000 3.125471 4.036559 3.116282 3.125610 4.036543 3.116394 4.056509 2.399578 2.399604 0.000000 7.565318 5.925295 7.561083 8.239149 7.183749 8.245445 2.393584 4.702460 4.128741 6.293530 0.000000 6.080068 4.535577 6.083383 7.063376 6.354077 7.060624 1.420836 3.598646 2.620905 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|25 H 1S|2S 0.74387 1.22396 0.97494 1.01076 1.09619 0.90641 1.79877 1.80004 1.78830 0.22738 0.22729 0.22852 0.87574 0.89183 0.73941 0.82276 0.87879 0.59782 0.74387 1.22396 0.97502 1.01030 1.09761 0.89645 1.78523 1.79845 1.80349 0.22892 0.22732 0.22699 0.69864 0.87296 0.93603 0.52961 0.84265 0.93192 0.74387 1.22396 0.97493 1.01076 1.09623 0.90636 1.79864 1.80016 1.78832 0.22739 0.22727 0.22851 0.87407 0.89339 0.73975 0.82019 0.88027 0.59814 0.74387 1.22396 0.97492 1.01077 1.09582 0.90645 1.79599 1.80287 1.78828 0.22774 0.22695 0.22853 0.83885 0.92905 0.73902 0.80020 0.90496 0.59785 0.74387 1.22396 0.97510 1.01015 1.09932 0.89521 1.80394 1.77964 1.80350 0.22668 0.22951 0.22695 0.94489 0.62623 0.93656 0.92248 0.44091 0.92914 0.74387 1.22396 0.97492 1.01076 1.09585 0.90641 1.79598 1.80276 1.78839 0.22774 0.22696 0.22851 0.83877 0.92775 0.74063 0.79958 0.90254 0.60014 1.13230 0.85934 0.95226 0.86646 0.98205 1.21058 1.26091 0.11232 0.35657 0.43057 1.15974 0.83020 0.89737 0.72544 0.92204 1.16510 0.85680 -0.14981 0.25901 0.26242 1.15971 0.83023 0.89379 0.71830 1.10502 0.98380 0.87045 0.17046 -0.00547 0.29416 1.15972 0.83022 0.89487 0.72108 1.10341 0.98606 0.86312 0.13348 -0.07282 0.25693 1.17422 0.81423 0.72519 0.60142 0.85526 0.89255 0.94278 0.04710 0.13245 0.21642 1.17433 0.81415 0.75204 0.58608 0.74890 0.88774 0.98646 -0.00559 0.08893 0.20943 1.17432 0.81416 0.78911 0.23665 0.86279 0.88480 0.80125 0.02938 0.22900 0.16333 1.17435 0.81407 0.78303 0.22375 0.90560 0.89362 0.77538 -0.14034 0.08313 0.21043 1.17435 0.81409 0.78382 0.21676 0.88857 0.91399 0.77365 0.18128 -0.28521 0.20299 1.17420 0.81438 0.72576 0.67210 0.88508 0.91520 0.92943 0.15425 0.19691 0.20863 1.17459 0.81364 0.68837 1.20018 0.79057 0.90227 0.79300 0.20425 0.21616 0.16320 1.17459 0.81365 0.68814 1.20148 0.87614 0.81838 0.79177 0.21895 0.20282 0.16067 0.51598 0.26030 0.51610 0.26030 0.51630 0.25959 0.51616 0.25924 0.51442 0.27155 0.51384 0.25289 0.51444 0.27166 -4.0485 0.0053 0.0018 4.0485 -138.5867 -156.4353 -142.3614 2.8126 -0.0133 -0.0137 7.2078 -10.6408 3.4331 2.8126 -0.0133 -0.0137 -260.3689 -87.7506 -0.1480 -64.5714 -39.5185 0.0141 -56.4579 -25.2432 -0.0394 -0.0148 -5963.6545 -4459.9816 -767.0302 354.6089 -0.6641 242.7970 0.0518 0.1750 -0.1261 -1754.7306 -1120.4301 -856.9629 -0.1659 -0.2639 98.1760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015880 0.000000 3.036321 3.015715 0.000000 5.839431 6.950931 4.980094 0.000000 6.961268 7.893058 6.963670 3.016327 0.000000 4.974672 6.947189 5.821875 3.037387 3.016088 0.000000 5.998184 5.026610 6.003500 5.950868 4.958507 5.955583 0.000000 5.154924 5.274424 5.156267 3.786840 2.934260 3.791395 2.302869 0.000000 3.790929 2.931218 3.794614 5.137499 5.272894 5.136901 2.354793 2.433866 0.000000 3.138202 4.074141 3.135139 3.129218 4.076498 3.123702 4.074423 2.421580 2.413467 0.000000 7.771315 6.104856 7.777007 8.319136 7.179718 8.326120 2.427790 4.720071 4.236055 6.373735 0.000000 6.281530 4.659629 6.288437 7.203964 6.453804 7.207502 1.506998 3.690388 2.741311 4.988062 1.526315 0.000000 4.845272 4.296913 4.848123 4.835536 4.302115 4.839087 1.352450 1.372614 1.371396 2.722513 3.698489 2.451966 0.000000 4.375890 5.100710 4.374355 2.763181 2.812917 2.763850 3.508719 1.351124 2.717877 1.367874 5.931806 4.740503 2.288646 0.000000 2.765711 2.815109 2.766219 4.357721 5.100521 4.353382 3.548767 2.727473 1.356198 1.358002 5.584076 4.096935 2.296674 2.292893 0.000000 8.469302 6.413843 8.476111 9.656224 8.692065 9.662059 3.821284 6.118831 5.187518 7.505438 1.545566 2.528535 4.962790 7.247358 6.534019 0.000000 1.861888 1.844961 1.861680 5.279987 6.493821 5.272181 4.839600 4.262378 2.485925 2.455490 6.565701 5.039392 3.717138 3.693403 1.535233 7.257892 0.000000 5.292313 6.491513 5.289585 1.864578 1.838089 1.864348 4.785057 2.482280 4.252015 2.457307 7.199779 6.138552 3.711584 1.534695 3.686757 8.597246 4.911109 0.000000 8.016788 6.683300 8.351351 8.503660 7.010764 8.188729 2.636815 4.773615 4.633480 6.602492 1.105347 2.159408 3.925845 6.032882 5.935886 2.189009 7.010408 7.196448 0.000000 8.343882 6.678226 8.018847 8.177669 7.013145 8.509728 2.637184 4.772639 4.630671 6.599847 1.105341 2.159352 3.923850 6.031060 5.932856 2.189012 7.006904 7.195394 1.777592 0.000000 5.740282 4.195247 6.204199 7.518623 6.817991 7.148808 2.127000 4.001878 2.672131 4.963173 2.204120 1.104929 2.720789 4.896670 3.959244 2.827904 4.723836 6.339472 2.537231 3.102519 0.000000 6.192705 4.187135 5.744423 7.144106 6.820146 7.517314 2.127250 4.000415 2.667054 4.959389 2.204220 1.104886 2.717637 4.894126 3.954486 2.828177 4.718496 6.337965 3.102607 2.537188 1.793700 0.000000 8.165696 6.151368 8.499040 9.991546 9.056546 9.720463 4.171440 6.398978 5.234029 7.585237 2.205560 2.802851 5.182940 7.445425 6.538621 1.105830 7.127997 8.839705 2.555789 3.116233 2.651605 3.200079 0.000000 9.537137 7.516875 9.543164 10.477491 9.312027 10.485195 4.614485 6.910138 6.207565 8.471916 2.190188 3.488627 5.851519 8.109353 7.561753 1.103623 8.341285 9.389930 2.527576 2.527442 3.837578 3.837717 1.783823 0.000000 8.488661 6.145508 8.170321 9.713852 9.058382 9.993856 4.171608 6.398166 5.231327 7.582750 2.205586 2.802671 5.181301 7.443826 6.535644 1.105833 7.124269 8.838755 3.116255 2.555964 3.199490 2.651730 1.788079 1.783812 0.000000 0.2342795 0.1766452 0.1158197 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= 227 227 227 228 228 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 10731 NPrTT= 50479 LenC2= 8374 LenP2D= 24453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.07D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 226 226 226 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3307.30462489686 -3307.30024076814 0.004384128726 -3307.52786286477 -0.227622096634 -3307.51246624801 0.015396616757 -3307.58000175196 -0.067535503945 -3307.60688951524 -0.026887763282 -3307.60800675789 -0.001117242650 -3307.60807761333 -0.000070855443 -3307.60808691891 -0.000009305578 -3307.60841308840 -0.000326169492 -3307.60841439867 -0.000001310267 -3307.60841339347 0.000001005197 -3307.60841492280 -0.000001529326 -3307.60841496091 -0.000000038110 -3307.60841496186 -0.000000000949 -3307.60841496199 -0.000000000137 -3307.60841496200 -0.000000000007 -3307.60841496204 -0.000000000039 -3307.60841496 18 3.298743285692e+03 -1.225735426360e+04 3.440065624155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59280482e+00 2.09273731e-03 7.17004919e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.015614455 0.001441192 -0.022891576 -0.025532852 -0.000019900 0.000299327 0.015482138 0.001805838 0.022936685 0.009055101 0.013372709 0.023186537 -0.012509239 -0.021023248 -0.000352621 0.009373698 0.013148066 -0.023148898 0.040447194 -0.020564584 0.000240737 0.000305371 -0.011434036 0.000070318 -0.001035381 0.011094327 -0.000035343 0.008099779 0.009866377 0.000067561 0.006369483 -0.010578338 -0.000195006 -0.036268465 0.013890786 0.000247215 -0.031905946 -0.017864874 -0.000135078 -0.000851634 -0.015767196 0.000140926 -0.007207774 0.008341289 -0.000276143 -0.003160744 0.002586209 0.000022516 -0.000108494 0.021551478 0.000005454 0.017807315 -0.013331394 0.000049547 0.001423434 -0.003488409 -0.005517976 0.001412656 -0.003334441 0.005693943 0.001223640 0.006618422 -0.002803136 0.001456513 0.006654743 0.002488932 -0.002094910 0.004765703 -0.005417734 -0.005256780 -0.002745797 0.000076132 -0.002138556 0.005015078 0.005247680 0.040447194 0.012410402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3307.62908479189 -3307.62910188628 -0.000017094385 -3307.62909628616 0.000005600122 -3307.62910493593 -0.000008649771 -3307.62910523786 -0.000000301930 -3307.62910525200 -0.000000014138 -3307.62910525405 -0.000000002053 -3307.62910525413 -0.000000000082 -3307.62910525413 0.000000000006 -3307.62910525 9 3.297538572649e+03 -1.218032785859e+04 3.402570531569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197196 IEndB= 197196 NGot= 402653184 MDV= 402531435 LenX= 402531435 LenY= 402472430 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -100.736691 -100.735212 -100.735207 -100.731508 -100.731184 -100.731154 -18.846264 -14.063576 -14.061888 -14.058834 -10.099157 -10.094997 -10.078212 -10.048674 -10.046779 -9.980835 -9.919577 -9.906567 -9.215401 -9.213745 -9.213730 -9.210206 -9.209714 -9.209682 -7.042362 -7.040672 -7.040669 -7.037266 -7.036614 -7.036589 -7.027028 -7.026557 -7.025454 -7.025448 -7.025008 -7.024998 -7.021808 -7.021451 -7.021421 -7.021255 -7.020997 -7.020962 -1.047725 -0.990628 -0.905135 -0.882940 -0.860428 -0.856948 -0.777032 -0.775730 -0.772568 -0.771466 -0.746255 -0.702094 -0.682166 -0.650330 -0.594913 -0.575765 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|25 H 1S|2S 0.74388 1.22395 0.97505 1.01095 1.09817 0.91071 1.79763 1.80138 1.78727 0.22763 0.22734 0.22879 0.85929 0.90686 0.72369 0.82135 0.91472 0.61493 0.74388 1.22396 0.97508 1.01049 1.09957 0.90210 1.78413 1.79920 1.80315 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0.61677 0.84732 0.88286 0.94152 0.04755 0.12652 0.20819 1.17448 0.81410 0.75510 0.61952 0.70196 0.87987 0.98264 0.00971 0.09231 0.21188 1.17438 0.81420 0.78951 0.25127 0.85577 0.87574 0.79247 0.02252 0.22744 0.17083 1.17443 0.81413 0.78192 0.26634 0.89162 0.87776 0.76646 -0.12029 0.09271 0.21395 1.17442 0.81415 0.78254 0.25749 0.87537 0.89707 0.76738 0.18634 -0.25928 0.20715 1.17424 0.81441 0.72375 0.68782 0.87081 0.91177 0.92344 0.15192 0.20523 0.21220 1.17479 0.81365 0.69508 1.16116 0.76342 0.87425 0.76093 0.18962 0.17136 0.17016 1.17478 0.81366 0.69483 1.16231 0.84919 0.79196 0.75902 0.18048 0.17955 0.17011 0.51142 0.26406 0.51143 0.26413 0.51188 0.25344 0.51188 0.25334 0.50992 0.27542 0.50996 0.25695 0.50992 0.27543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C H H H H H H H 0.126417 0.136125 0.126731 0.121097 0.153029 0.121447 -0.181870 0.048204 -0.039024 0.094427 -0.384168 -0.241573 0.025868 0.240970 0.297375 -0.675575 -0.774426 -0.775881 0.224518 0.224449 0.234676 0.234787 0.214661 0.233083 0.214653 0.00000 -1.91717707e+00 -8.16970129e-02 2.62068365e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8730 -0.2077 0.0007 4.8774 -136.0186 -156.1523 -142.6209 2.9388 -0.0090 0.0247 8.9120 -11.2217 2.3097 2.9388 -0.0090 0.0247 -298.2800 -101.3312 0.1433 -73.0675 -43.1669 0.0485 -62.3022 -27.3349 0.0585 0.0134 -6080.5663 -4581.3066 -812.4398 290.4263 -0.6733 159.4803 3.2113 -0.2041 2.4988 -1798.5919 -1154.9815 -887.5224 0.9350 -0.1489 74.9762 0 -3307.6291053 8.881E-9 1.107E-4 6.6258393,-8.3430439,1.7172046,2.1849091,-0.0067163,0.0183367 C01 [X(C8H7Cl6N3O1)] -1.9171771 -0.081697 0.0002621 @ -0.000006865 -0.000015101 0.000030010 -0.000054403 0.000055045 -0.000000004 -0.000016495 -0.000020231 -0.000036556 -0.000025408 0.000014438 -0.000012900 -0.000001352 -0.000075578 0.000002500 -0.000017190 -0.000008589 0.000032018 -0.000141521 -0.000218295 0.000135271 -0.000244784 0.000081273 0.000200085 -0.000064791 -0.000332616 0.000081720 -0.000146395 -0.000053781 0.000052118 -0.000017954 0.000069490 0.000001261 0.000043021 0.000095550 -0.000013420 0.000325890 0.000310179 -0.000376984 0.000221200 -0.000036745 -0.000213350 0.000168186 0.000206092 0.000100464 0.000008175 -0.000003807 -0.000000895 0.000054390 -0.000051941 -0.000015432 -0.000013208 0.000096867 0.000022181 0.000002259 -0.000034977 -0.000016812 0.000003053 -0.000036104 0.000018445 -0.000019007 -0.000021512 -0.000001191 -0.000034386 -0.000026292 0.000013730 -0.000005516 0.000014079 -0.000007440 -0.000012218 -0.000019079 -0.000002000 -0.000004681 0.000011634 0.000007182 366.82309999999995 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000035580 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H7Cl6N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.82309999999995 0 1 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26729.inp" -scrdir="/scratch/" chk=000035580-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 000035580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000380 0.000127 0.019713 0.006126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.685065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.5896066444 242 532 242 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.82309999999995 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015880 0.000000 3.036321 3.015716 0.000000 5.839432 6.950931 4.980094 0.000000 6.961268 7.893058 6.963670 3.016327 0.000000 4.974673 6.947189 5.821875 3.037387 3.016088 0.000000 5.998184 5.026610 6.003501 5.950869 4.958507 5.955583 0.000000 5.154924 5.274424 5.156267 3.786840 2.934261 3.791396 2.302869 0.000000 3.790929 2.931218 3.794614 5.137499 5.272893 5.136901 2.354792 2.433866 0.000000 3.138202 4.074141 3.135139 3.129218 4.076498 3.123702 4.074423 2.421579 2.413467 0.000000 7.771314 6.104856 7.777007 8.319137 7.179718 8.326120 2.427790 4.720071 4.236054 6.373735 0.000000 6.281530 4.659628 6.288437 7.203964 6.453805 7.207503 1.506998 3.690388 2.741310 4.988062 1.526315 0.000000 4.845272 4.296914 4.848124 4.835536 4.302115 4.839087 1.352450 1.372613 1.371396 2.722513 3.698489 2.451966 0.000000 4.375891 5.100711 4.374355 2.763181 2.812916 2.763850 3.508719 1.351124 2.717877 1.367874 5.931806 4.740503 2.288646 0.000000 2.765711 2.815109 2.766219 4.357721 5.100521 4.353382 3.548767 2.727473 1.356198 1.358002 5.584076 4.096935 2.296674 2.292893 0.000000 8.469301 6.413843 8.476111 9.656224 8.692065 9.662059 3.821283 6.118831 5.187517 7.505438 1.545566 2.528535 4.962789 7.247358 6.534019 0.000000 1.861888 1.844961 1.861680 5.279987 6.493821 5.272181 4.839600 4.262378 2.485926 2.455490 6.565701 5.039392 3.717138 3.693404 1.535234 7.257892 0.000000 5.292313 6.491513 5.289585 1.864578 1.838089 1.864347 4.785058 2.482281 4.252015 2.457307 7.199779 6.138553 3.711584 1.534695 3.686758 8.597247 4.911109 0.000000 8.016788 6.683300 8.351351 8.503660 7.010764 8.188729 2.636814 4.773615 4.633480 6.602492 1.105348 2.159408 3.925844 6.032881 5.935885 2.189009 7.010408 7.196448 0.000000 8.343882 6.678226 8.018847 8.177669 7.013145 8.509728 2.637183 4.772638 4.630670 6.599846 1.105342 2.159352 3.923849 6.031060 5.932855 2.189012 7.006904 7.195394 1.777593 0.000000 5.740282 4.195247 6.204199 7.518623 6.817991 7.148808 2.127000 4.001877 2.672130 4.963172 2.204120 1.104929 2.720789 4.896670 3.959244 2.827904 4.723836 6.339472 2.537231 3.102519 0.000000 6.192705 4.187136 5.744423 7.144106 6.820146 7.517315 2.127250 4.000415 2.667054 4.959389 2.204220 1.104886 2.717637 4.894126 3.954486 2.828177 4.718497 6.337965 3.102608 2.537188 1.793700 0.000000 8.165696 6.151368 8.499040 9.991546 9.056545 9.720463 4.171439 6.398977 5.234029 7.585237 2.205559 2.802850 5.182940 7.445425 6.538620 1.105830 7.127997 8.839705 2.555788 3.116233 2.651605 3.200079 0.000000 9.537137 7.516875 9.543164 10.477491 9.312026 10.485194 4.614485 6.910137 6.207564 8.471916 2.190188 3.488627 5.851518 8.109353 7.561752 1.103623 8.341285 9.389930 2.527576 2.527442 3.837578 3.837716 1.783823 0.000000 8.488661 6.145509 8.170321 9.713852 9.058382 9.993856 4.171608 6.398166 5.231327 7.582750 2.205586 2.802671 5.181301 7.443826 6.535644 1.105833 7.124270 8.838755 3.116255 2.555964 3.199490 2.651731 1.788079 1.783812 0.000000 C8H7Cl6N3O 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 0 366.82309999999995 AuxInfo=1/0/N:16,11,12,14,15,13,18,17,4,5,6,1,2,3,10,8,9,7/E:(4,5)(7,8)(9,10,11,12,13,14)(16,17)/CRV:4.3,5.3,6.3,15.2,16.2,17.2/rA:25ClClClClClClON2N2N2CCC3C3C3CCCHHHHHHH/rB:;;;;;;;;;;s7s11;s7s8s9;s8s10;s9s10;s11;s1s2s3s15;s4s5s6s14;s11;s11;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.2342795 0.1766452 0.1158197 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= 10731 NPrTT= 50479 LenC2= 8374 LenP2D= 24453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.07D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 225 226 226 226 226 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -3307.32471187548 -3307.25202700696 0.072684868522 -3307.54605002686 -0.294023019893 -3307.54525628139 0.000793745461 -3307.62096587569 -0.075709594296 -3307.62754987663 -0.006584000937 -3307.62900227898 -0.001452402357 -3307.62913100291 -0.000128723921 -3307.62914297312 -0.000011970212 -3307.62912661007 0.000016363046 -3307.62912707919 -0.000000469121 -3307.62912675860 0.000000320593 -3307.62912803492 -0.000001276319 -3307.62912809029 -0.000000055374 -3307.62912809131 -0.000000001015 -3307.62912809149 -0.000000000182 -3307.62912809159 -0.000000000105 -3307.62912809156 0.000000000037 -3307.62912809 18 3.297538421639e+03 -1.218032709162e+04 3.402569935245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197584 IEndB= 197584 NGot= 402653184 MDV= 402531047 LenX= 402531047 LenY= 402472042 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 78 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 78 NMatS0= 78 NMatT0= 0 NMatD0= 78 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.78D-14 1.28D-09 XBig12= 3.33D+02 6.04D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.78D-14 1.28D-09 XBig12= 1.82D+02 2.91D+00. 75 vectors produced by pass 2 Test12= 1.78D-14 1.28D-09 XBig12= 1.52D+00 1.73D-01. 75 vectors produced by pass 3 Test12= 1.78D-14 1.28D-09 XBig12= 3.55D-03 5.86D-03. 64 vectors produced by pass 4 Test12= 1.78D-14 1.28D-09 XBig12= 3.27D-06 2.00D-04. 26 vectors produced by pass 5 Test12= 1.78D-14 1.28D-09 XBig12= 7.78D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 1.78D-14 1.28D-09 XBig12= 1.55D-13 8.68D-08. 1 vectors produced by pass 7 Test12= 1.78D-14 1.28D-09 XBig12= 2.27D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 394 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.886 15.259 180.887 0.038 0.009 133.388 350.986 42.289 334.975 0.107 0.038 263.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1804.800S Fri May 5 13:13:12 2017 -100.73670 -100.73521 -100.73521 -100.73151 -100.73118 -100.73115 -18.84626 -14.06359 -14.06190 -14.05884 -10.09916 -10.09500 -10.07822 -10.04869 -10.04680 -9.98083 -9.91957 -9.90657 -9.21541 -9.21375 -9.21373 -9.21021 -9.20971 -9.20968 -7.04237 -7.04067 -7.04067 -7.03727 -7.03661 -7.03659 -7.02703 -7.02656 -7.02546 -7.02545 -7.02501 -7.02500 -7.02181 -7.02145 -7.02142 -7.02126 -7.02100 -7.02096 -1.04773 -0.99063 -0.90514 -0.88294 -0.86043 -0.85695 -0.77704 -0.77573 -0.77257 -0.77147 -0.74626 -0.70210 -0.68217 -0.65033 -0.59492 -0.57577 -0.56333 -0.54862 -0.51534 -0.48416 -0.47619 -0.45871 -0.45554 -0.44692 -0.43128 -0.42767 -0.42469 -0.40810 -0.39188 -0.36203 -0.35972 -0.34793 -0.34433 -0.34399 -0.32268 -0.31629 -0.31523 -0.31399 -0.30994 -0.30912 -0.30477 -0.29839 -0.29400 -0.28974 -0.28785 -0.28496 -0.27706 -0.27510 -0.27152 -0.25829 -0.25379 -0.14220 -0.12705 -0.10153 -0.09728 -0.06042 -0.04908 -0.04902 -0.02416 0.01599 0.03598 0.06475 0.09209 0.09996 0.10322 0.12544 0.13101 0.13581 0.14608 0.15280 0.15832 0.17007 0.17562 0.18894 0.19818 0.20492 0.20537 0.24810 0.25595 0.25685 0.26972 0.27021 0.27448 0.27592 0.29428 0.29448 0.30245 0.30531 0.32065 0.32185 0.32769 0.34658 0.35512 0.35938 0.38199 0.40479 0.41942 0.42404 0.43278 0.43359 0.44247 0.45176 0.48901 0.50217 0.51751 0.53295 0.53541 0.54328 0.55796 0.56323 0.59231 0.59885 0.60890 0.62407 0.63088 0.64633 0.65934 0.65979 0.68266 0.68726 0.70012 0.71189 0.72299 0.72858 0.73996 0.74370 0.75453 0.76306 0.77508 0.79393 0.79920 0.79947 0.81525 0.83467 0.85800 0.89933 0.91912 0.92588 0.92862 0.96327 0.97383 0.98663 0.99787 1.02725 1.03007 1.06447 1.06690 1.08618 1.09238 1.09601 1.12987 1.17206 1.22575 1.29504 1.34913 1.42194 1.44239 1.70243 5.83668 5.84165 5.84506 5.84573 5.86190 5.86917 5.87263 5.87461 5.87942 5.87965 5.88524 5.88574 5.88614 5.89096 5.89115 5.89486 5.89702 5.90267 8.55990 8.64059 8.66254 8.69230 8.71845 8.74570 22.34650 22.38855 22.39172 22.47162 22.49422 22.51236 22.56969 22.62972 31.42420 31.49374 31.50747 41.48553 217.43361 217.52489 217.53993 217.56980 217.60232 217.63414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl Cl Cl Cl Cl O N N N C C C C C C C C H H H H H H H 0.126370 0.136057 0.126684 0.121086 0.152997 0.121435 -0.181872 0.048408 -0.038780 0.094664 -0.384170 -0.241504 0.025666 0.240611 0.297064 -0.675556 -0.774175 -0.775754 0.224509 0.224440 0.234668 0.234779 0.214654 0.233070 0.214646 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 C C C C C C C C 0.126370 0.136057 0.126684 0.121086 0.152997 0.121435 -0.181872 0.048408 -0.038780 0.094664 0.064780 0.227944 0.025666 0.240611 0.297064 -0.013186 -0.774175 -0.775754 0.00000 -1.83147858e+00 -5.72534682e-01 2.27760187e-04 2.08885523e+02 1.52591471e+01 1.80886617e+02 3.82962996e-02 8.67378362e-03 1.33388497e+02 -4.7597 -0.0028 -0.0021 -0.0020 4.6554 5.6605 6.3621 10.7552 40.1967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3565 10.7130 40.1611 55.9816 59.6739 64.1250 78.5892 103.1229 135.8250 148.5139 177.9362 181.0382 196.3436 197.1903 213.5845 220.2541 229.5316 251.9099 269.6016 279.7602 298.0993 310.8496 345.8196 375.0768 384.4871 416.3461 547.5571 608.1276 613.2063 649.7245 656.6938 738.6694 746.5481 758.7841 769.5274 776.7910 785.1598 839.0808 875.5855 878.7191 898.2175 922.2364 1006.8794 1033.1660 1051.6085 1135.7272 1140.2096 1186.0493 1230.2660 1283.7620 1285.0367 1306.7046 1308.5361 1355.7213 1396.4220 1422.1334 1434.3080 1462.1390 1475.8417 1480.3068 1482.2807 1491.5588 2984.0645 3008.2458 3015.5796 3054.5100 3076.1402 3090.4640 3096.7903 22.0320 21.5234 5.8290 1.5170 4.8658 10.0832 22.3350 9.5413 4.1138 17.7569 14.8847 8.6299 8.1887 4.6839 1.3617 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