Gaussian 09 GINC-KIMIK2035 CBGUSER 000136466 EM64L-G09RevD.01 10-Jul-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 286.06963199999984 0 1 AuxInfo=1/0/N:11,12,13,15,14,16,17,18,1,3,2,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFFFFC3C3C3C3C3C3CC/rB:;;;;;;;;;;;s1s11;s2s12s13;s3s11;s4s12s15;s5s6s7s11;s8s9s10s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13824.inp" -scrdir="/scratch/" chk=000136466.chk nprocshared=4 mem=7GB #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 000136466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 15 13 14 15 16 17 17 17 18 18 18 13 15 17 14 16 18 14 16 1.3403 1.3404 1.3405 1.3404 1.365 1.3659 1.3658 1.3659 1.3659 1.3648 1.3948 1.3948 1.4914 1.395 1.395 1.4915 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 14 14 16 1 1 11 2 2 12 3 3 11 4 4 12 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 17 17 16 18 18 11 14 14 12 13 13 11 16 16 12 15 15 6 7 11 7 11 11 9 10 12 10 12 12 119.9916 120.0004 120.008 119.9942 120.0057 120.0001 120.4354 119.5563 120.0083 120.4265 119.5719 120.0016 120.4264 119.5612 120.0124 120.4321 119.576 119.9919 105.5527 105.5561 112.6211 105.1151 113.6299 113.5908 105.111 105.5603 113.6205 105.5675 113.5871 112.6211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 1 1 11 11 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 16 1 14 1 14 3 16 3 16 5 6 7 5 6 7 2 13 2 13 4 15 4 15 8 9 10 8 9 10 2 12 2 12 4 12 4 12 179.9844 0.0047 -0.084 179.9364 179.9809 -0.0095 0.0493 -179.9411 -119.9635 -0.0056 120.1029 59.9682 179.926 -59.9655 -179.9908 0.0 0.0121 -179.9971 179.9659 -0.0047 -0.0371 179.9924 -0.0002 120.0929 -119.9611 -179.9973 -59.9042 60.0418 0.0111 -179.9798 179.9909 0.0 0.0481 -179.981 -179.9614 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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 18 18 18 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= 5886 NPrTT= 32256 LenC2= 5064 LenP2D= 17344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.65D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.00880 0.01583 0.01667 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.10565 0.10566 0.11120 0.11478 0.22800 0.24936 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.28740 0.29947 0.33291 0.39281 0.42346 0.42906 0.44088 0.46472 0.46477 0.47113 0.50609 0.51770 0.51785 0.51876 0.51971 0.54002 0.54905 0.57110 0.57137 0.57208 RFO step: Lambda=-3.66951459D-05 EMin= 8.78379460D-03 1 2 3 0.00230915 0.00000105 0.00000000 0.00000111 0.00000098 0.00000098 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.61382 2.61383 2.61496 2.61492 2.67260 2.64575 2.67210 2.64577 2.67213 2.67253 2.66586 2.67403 2.87236 2.66584 2.67404 2.87237 2.67599 2.65552 2.04631 2.17114 2.06574 2.04632 2.17114 2.06572 2.12755 2.03852 2.11712 2.12754 2.03851 2.11713 2.09580 2.06763 2.11976 2.09581 2.06764 2.11973 1.86648 1.86681 1.93630 1.86683 1.98528 1.93634 1.86681 1.86650 1.98527 1.86682 1.93627 1.93637 3.14132 -0.00010 -0.00080 3.14096 -3.14156 0.00016 0.00053 -3.14094 -2.10426 0.00085 2.10644 1.03680 -3.14128 -1.03569 3.14156 0.00008 -0.00054 3.14117 3.14143 -0.00002 0.00031 -3.14114 0.00130 2.10680 -2.10388 -3.14081 -1.03530 1.03720 0.00025 -3.14145 -3.14150 -0.00002 0.00017 -3.14156 -3.14155 -0.00010 0.00042 0.00042 0.00017 0.00018 -0.00032 -0.00131 -0.00023 -0.00131 -0.00023 -0.00031 -0.00056 -0.00008 -0.00183 -0.00055 -0.00008 -0.00183 -0.00073 -0.00100 -0.00009 -0.00033 0.00042 -0.00009 -0.00033 0.00042 -0.00019 0.00012 0.00007 -0.00019 0.00012 0.00007 -0.00023 0.00021 0.00002 -0.00023 0.00021 0.00002 0.00027 0.00007 -0.00009 0.00023 -0.00040 -0.00004 0.00023 0.00027 -0.00040 0.00007 -0.00003 -0.00009 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00014 0.00014 0.00012 0.00012 -0.00016 -0.00022 -0.00014 -0.00023 -0.00014 -0.00015 -0.00015 -0.00019 -0.00029 -0.00015 -0.00019 -0.00029 -0.00025 -0.00032 -0.00018 0.00029 -0.00011 -0.00018 0.00028 -0.00011 0.00015 -0.00023 0.00008 0.00015 -0.00023 0.00008 -0.00018 0.00008 0.00010 -0.00018 0.00008 0.00010 -0.00029 -0.00077 0.00026 -0.00028 0.00069 0.00028 -0.00028 -0.00029 0.00069 -0.00077 0.00028 0.00026 0.00001 0.00005 0.00002 0.00005 -0.00004 -0.00003 -0.00005 -0.00003 -0.00031 -0.00002 0.00030 -0.00031 -0.00002 0.00030 0.00001 0.00004 0.00001 0.00004 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00030 -0.00031 -0.00002 0.00030 -0.00031 0.00000 -0.00002 -0.00003 -0.00006 0.00004 0.00003 0.00003 0.00001 0.00113 0.00113 0.00069 0.00071 -0.00026 -0.00238 -0.00007 -0.00239 -0.00008 -0.00023 -0.00096 -0.00009 -0.00544 -0.00094 -0.00009 -0.00545 -0.00153 -0.00225 -0.00073 -0.00041 0.00114 -0.00073 -0.00041 0.00115 -0.00030 -0.00009 0.00039 -0.00029 -0.00008 0.00038 -0.00117 0.00084 0.00034 -0.00118 0.00083 0.00035 0.00128 0.00014 -0.00064 0.00104 -0.00108 -0.00056 0.00105 0.00127 -0.00108 0.00013 -0.00053 -0.00068 0.00028 0.00011 0.00050 0.00034 -0.00009 -0.00022 -0.00030 -0.00043 -0.00060 -0.00018 0.00000 -0.00038 0.00005 0.00023 0.00017 0.00002 0.00035 0.00020 -0.00001 -0.00013 -0.00018 -0.00030 -0.00023 -0.00001 -0.00062 -0.00005 0.00017 -0.00044 -0.00031 -0.00018 -0.00015 -0.00002 -0.00002 0.00011 0.00012 0.00024 0.00127 0.00127 0.00081 0.00083 -0.00041 -0.00261 -0.00021 -0.00262 -0.00022 -0.00038 -0.00111 -0.00028 -0.00573 -0.00109 -0.00028 -0.00573 -0.00178 -0.00257 -0.00090 -0.00013 0.00103 -0.00091 -0.00013 0.00104 -0.00014 -0.00032 0.00046 -0.00014 -0.00031 0.00045 -0.00136 0.00092 0.00044 -0.00137 0.00091 0.00045 0.00099 -0.00063 -0.00039 0.00076 -0.00040 -0.00028 0.00077 0.00098 -0.00039 -0.00063 -0.00024 -0.00042 0.00029 0.00016 0.00053 0.00039 -0.00013 -0.00025 -0.00034 -0.00047 -0.00092 -0.00020 0.00030 -0.00068 0.00003 0.00053 0.00018 0.00006 0.00036 0.00024 -0.00004 -0.00015 -0.00021 -0.00032 -0.00025 0.00029 -0.00093 -0.00007 0.00047 -0.00075 -0.00031 -0.00020 -0.00018 -0.00007 0.00003 0.00013 0.00015 0.00025 2.61509 2.61510 2.61577 2.61575 2.67218 2.64314 2.67189 2.64315 2.67191 2.67215 2.66475 2.67375 2.86663 2.66475 2.67375 2.86664 2.67421 2.65295 2.04541 2.17101 2.06677 2.04541 2.17102 2.06676 2.12740 2.03820 2.11758 2.12740 2.03819 2.11759 2.09444 2.06855 2.12020 2.09445 2.06855 2.12019 1.86747 1.86618 1.93591 1.86759 1.98488 1.93606 1.86758 1.86748 1.98488 1.86618 1.93603 1.93595 -3.14157 0.00006 -0.00027 3.14136 3.14150 -0.00009 0.00018 -3.14140 -2.10518 0.00065 2.10673 1.03611 -3.14125 -1.03516 -3.14145 0.00015 -0.00019 3.14141 3.14138 -0.00018 0.00010 -3.14146 0.00105 2.10709 -2.10481 -3.14088 -1.03483 1.03645 -0.00005 3.14154 3.14151 -0.00009 0.00019 -3.14143 -3.14141 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001833 0.000416 0.009545 0.002309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.904036e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 15 13 14 15 16 17 17 17 18 18 18 13 15 17 14 16 18 14 16 1.3832 1.3832 1.3838 1.3838 1.4143 1.4001 1.414 1.4001 1.414 1.4142 1.4107 1.415 1.52 1.4107 1.415 1.52 1.4161 1.4052 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0018|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0018|-DE/DX = -0.0007|-DE/DX = -0.001 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 13 13 15 14 14 16 1 1 11 2 2 12 3 3 11 4 4 12 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 17 17 16 18 18 11 14 14 12 13 13 11 16 16 12 15 15 6 7 11 7 11 11 9 10 12 10 12 12 117.2449 124.3972 118.358 117.2454 124.3974 118.3572 121.8994 116.7987 121.302 121.8993 116.798 121.3027 120.0806 118.4662 121.4532 120.0812 118.4669 121.4519 106.9416 106.9603 110.9418 106.9617 113.7481 110.944 106.9602 106.9427 113.7477 106.9608 110.9403 110.9457 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 17 17 13 13 17 17 13 13 13 15 15 15 16 16 18 18 14 14 18 18 14 14 14 16 16 16 1 1 11 11 3 3 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 14 14 16 16 16 1 14 1 14 3 16 3 16 5 6 7 5 6 7 2 13 2 13 4 15 4 15 8 9 10 8 9 10 2 12 2 12 4 12 4 -180.0154 -0.0057 -0.0459 179.9639 180.0017 0.009 0.0302 -179.9625 -120.5651 0.0485 120.6899 59.4041 -179.9822 -59.3408 -180.0021 0.0047 -0.031 179.9758 179.9906 -0.0014 0.0177 -179.9743 0.0743 120.7108 -120.5435 -179.9549 -59.3184 59.4273 0.0146 180.0082 180.0053 -0.0011 0.0095 -179.9984 -179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.000000 4.007746 5.858371 2.872019 5.188921 2.272958 2.261575 0.000000 5.084489 2.593174 6.117767 4.226204 7.371118 7.181896 7.372223 0.000000 5.858457 4.008066 5.188580 2.871683 6.854004 7.371918 7.221046 2.261576 0.000000 5.857147 4.006625 5.189626 2.873942 7.221648 7.371405 6.854612 2.261493 2.272949 0.000000 2.442436 3.693365 2.424878 3.705607 2.418105 2.446343 2.417922 5.165515 5.059772 5.059628 0.000000 3.693366 2.442428 3.705612 2.424870 5.059440 5.165508 5.059964 2.446351 2.417883 2.418135 2.881954 0.000000 1.383175 2.384234 3.687452 4.177936 3.553796 2.883163 3.554429 4.299156 4.726679 4.725910 1.410713 2.463973 0.000000 2.384242 1.383177 4.177937 3.687434 4.725903 4.299154 4.726694 2.883165 3.554522 3.553677 2.463972 1.410704 1.416074 0.000000 3.700961 4.176076 1.383777 2.396497 2.982944 3.738933 2.982319 4.906314 4.304116 4.304710 1.415037 2.460110 2.412499 2.794643 0.000000 4.176093 3.700962 2.396506 1.383757 4.304452 4.906320 4.304399 3.738938 2.982062 2.983181 2.460124 1.415039 2.794662 2.412499 1.405243 0.000000 3.001369 4.976765 2.834043 4.914596 1.414278 1.400070 1.414014 6.667766 6.523766 6.523860 1.519989 4.400491 2.592911 3.886230 2.521092 3.830334 0.000000 4.976770 3.001367 4.914598 2.834031 6.523593 6.667763 6.524041 1.400082 1.414028 1.414243 4.400494 1.519992 3.886234 2.592908 3.830322 2.521086 5.917501 0.000000 0.7070673 0.2656548 0.2087618 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5886 NPrTT= 32256 LenC2= 5038 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.81D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1301.75601810926 -1301.76953716887 -0.013519059610 -1301.95640331392 -0.186866145053 -1301.95965794713 -0.003254633206 -1301.96419129680 -0.004533349672 -1301.96446167199 -0.000270375191 -1301.96446566274 -0.000003990750 -1301.96446776519 -0.000002102447 -1301.96445504862 0.000012716569 -1301.96445532786 -0.000000279234 -1301.96445523360 0.000000094250 -1301.96445540267 -0.000000169065 -1301.96445540721 -0.000000004540 -1301.96445540731 -0.000000000100 -1301.96445540730 0.000000000009 -1301.96445541 15 1.298080540760e+03 -6.105609213400e+03 1.994699430186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45697757e-04 -5.73089268e-02 6.85783761e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 -0.005721106 -0.035562424 0.000037061 0.005641966 -0.035486710 -0.000031868 -0.017132167 0.031014978 0.000062056 0.017164562 0.031092282 -0.000069374 -0.008503476 0.021985591 -0.037234858 -0.013496334 -0.031596621 -0.000544438 -0.007220572 0.022227812 0.036473372 0.013504530 -0.031566223 0.000508718 0.007174876 0.022251172 -0.036432975 0.008593380 0.022000695 0.037282860 -0.006948520 -0.003455767 0.001023992 0.006896036 -0.003404436 -0.001127606 0.009485936 0.018173251 0.000152095 -0.009342179 0.018278426 -0.000109167 0.013489944 -0.018315616 0.000047142 -0.013485510 -0.018606130 -0.000009939 0.004125320 -0.004469185 0.000152052 -0.004226686 -0.004561096 -0.000179124 0.037282860 0.017842023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1301.98815126710 -1301.98849253120 -0.000341264101 -1301.98845342378 0.000039107417 -1301.98853218025 -0.000078756472 -1301.98853275773 -0.000000577475 -1301.98852731383 0.000005443899 -1301.98852741202 -0.000000098191 -1301.98852740596 0.000000006061 -1301.98852756485 -0.000000158895 -1301.98852756571 -0.000000000858 -1301.98852756590 -0.000000000185 -1301.98852756588 0.000000000016 -1301.98852757 12 1.296623813266e+03 -6.038421962280e+03 1.962149044091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772921. IVT= 117946 IEndB= 117946 NGot= 939524096 MDV= 806715956 LenX= 806715956 LenY= 806683115 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.350249 -24.350244 -24.349324 -24.349323 -24.343696 -24.343692 -24.338341 -24.338336 -24.338275 -24.338263 -10.203870 -10.203852 -10.084646 -10.084352 -10.082449 -10.082126 -10.030420 -10.030392 -1.229868 -1.229763 -1.193498 -1.193140 -1.179999 -1.178781 -1.152611 -1.152599 -1.147560 -1.147533 -0.897126 -0.821169 -0.770477 -0.740550 -0.673351 -0.651289 -0.639015 -0.590555 -0.586152 -0.573727 -0.555926 -0.554629 -0.552727 -0.542491 -0.539682 -0.530385 -0.520129 -0.499533 -0.495703 -0.472597 -0.448286 -0.438833 -0.428032 -0.427715 -0.424068 -0.422696 -0.413585 -0.408296 -0.404066 -0.396664 -0.396058 -0.395937 -0.390814 -0.383773 -0.383006 -0.378292 -0.377750 -0.370124 -0.366399 -0.319313 -0.287110 -0.152516 -0.115156 -0.081344 -0.043852 -0.030736 -0.013503 0.006871 0.012817 0.013937 0.020133 0.045435 0.077094 0.086593 0.109123 0.141950 0.184434 0.185092 0.198294 0.200590 0.208821 0.226024 0.226837 0.244300 0.261293 0.265216 0.274990 0.283293 0.287820 0.301055 0.318618 0.328781 0.328990 0.335912 0.353977 0.358914 0.385614 0.392769 0.394578 0.475186 0.477029 0.482752 0.488982 0.496603 0.576803 0.604257 0.679062 0.687395 0.717793 0.727792 0.734575 0.739781 0.749770 0.767236 0.810586 0.814756 0.831271 0.840845 0.877933 0.883415 0.886790 0.893494 0.893992 0.902120 0.938897 0.950076 0.956247 0.965895 0.994589 1.003664 1.012540 1.020204 1.028110 1.051150 1.072695 1.078812 1.090192 1.102873 1.114957 1.141035 1.148326 1.194513 1.195247 1.331580 1.726660 1.759935 1.793686 1.814673 1.838514 1.877576 1.918145 1.965829 2.151055 2.197204 22.084684 22.334181 22.335107 22.423193 22.458374 22.551261 22.570170 22.673278 52.858581 52.870611 52.885015 52.894300 52.907976 52.916899 52.937530 52.959202 53.024069 53.041428 37.166960 37.166974 37.166945 37.166962 37.166178 37.166190 37.166586 37.166571 37.166726 37.166710 15.964553 15.966637 15.955751 15.955589 15.955363 15.955185 15.951065 15.954101 3.277375 3.279699 3.556554 3.565687 3.736801 3.745062 3.870400 3.875835 3.868000 3.868136 1.740394 1.924123 2.218086 2.090949 2.774366 2.254084 2.568456 1.858004 2.418752 2.399270 2.655723 2.724774 2.849463 2.722524 2.649586 2.754276 2.379861 1.812195 2.706051 2.330849 2.653643 2.953118 3.054714 3.099010 3.145756 3.173120 3.147698 3.249754 3.282003 3.277452 3.225261 3.313610 3.125561 3.537477 3.219200 3.471599 3.523543 3.117339 2.648163 1.992622 2.300877 2.058892 2.143242 3.092000 2.895035 2.788931 3.294974 3.369733 4.002129 4.266085 3.751128 3.297281 3.036142 3.442845 2.907282 2.520469 2.131392 1.268547 1.992225 1.619370 2.269018 1.522547 1.495687 1.686564 2.368327 1.361672 2.301863 2.026850 1.608493 3.144115 2.885250 1.397727 2.176318 1.535577 1.680293 2.533254 1.600777 1.969262 1.652023 3.638331 1.906820 3.618072 1.726956 2.169955 2.432503 2.498826 2.636974 3.386776 2.942634 3.034179 2.927018 2.766332 3.339749 3.324461 3.053337 3.356285 3.311861 3.084512 2.973271 3.161730 3.396665 3.070146 3.366945 3.116391 3.478868 3.504421 3.069339 3.120386 3.112287 3.135955 3.130053 3.378211 3.125697 3.410746 3.446783 3.408982 3.434939 3.450748 3.342329 3.425203 3.315669 3.566562 3.484561 3.720082 6.282513 6.305683 6.323299 6.375952 6.403075 6.428252 6.442887 6.488489 6.535266 6.519093 57.406179 57.391475 57.389894 57.406424 57.405496 57.394978 57.397411 57.386405 135.444016 135.441778 135.439487 135.438673 135.436686 135.434984 135.432720 135.429130 135.430883 135.430009 1.296623813266D+03 PT512.900S 2017-07-10T18:37:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F F F C C C C C C C C -0.106110 -0.106118 -0.111418 -0.111301 -0.128572 -0.125091 -0.128696 -0.125134 -0.128712 -0.128499 -0.024222 -0.024191 0.105323 0.105062 0.211573 0.211405 0.307335 0.307366 0.00000 -24.34369 -24.33834 -24.33834 -24.33828 -24.33826 -10.20387 -10.20385 -10.08465 -10.08435 -10.08245 -10.08213 -10.03042 -10.03039 -1.22987 -1.22976 -1.19350 -1.19314 -1.18000 -1.17878 -1.15261 -1.15260 -1.14756 -1.14753 -0.89713 -0.82117 -0.77048 -0.74055 -0.67335 -0.65129 -0.63901 -0.59055 -0.58615 -0.57373 -0.55593 -0.55463 -0.55273 -0.54249 -0.53968 -0.53038 -0.52013 -0.49953 -0.49570 -0.47260 -0.44829 -0.43883 -0.42803 -0.42772 -0.42407 -0.42270 -0.41358 -0.40830 -0.40407 -0.39666 -0.39606 -0.39594 -0.39081 -0.38377 -0.38301 -0.37829 -0.37775 -0.37012 -0.36640 -0.31931 -0.28711 -0.15252 -0.11516 -0.08134 -0.04385 -0.03074 -0.01350 0.00687 0.01282 0.01394 0.02013 0.04544 0.07709 0.08659 0.10912 0.14195 0.18443 0.18509 0.19829 0.20059 0.20882 0.22602 0.22684 0.24430 0.26129 0.26522 0.27499 0.28329 0.28782 0.30105 0.31862 0.32878 0.32899 0.33591 0.35398 0.35891 0.38561 0.39277 0.39458 0.47519 0.47703 0.48275 0.48898 0.49660 0.57680 0.60426 0.67906 0.68740 0.71779 0.72779 0.73457 0.73978 0.74977 0.76724 0.81059 0.81476 0.83127 0.84084 0.87793 0.88341 0.88679 0.89349 0.89399 0.90212 0.93890 0.95008 0.95625 0.96589 0.99459 1.00366 1.01254 1.02020 1.02811 1.05115 1.07269 1.07881 1.09019 1.10287 1.11496 1.14103 1.14833 1.19451 1.19525 1.33158 1.72666 1.75994 1.79369 1.81467 1.83851 1.87758 1.91815 1.96583 2.15105 2.19720 22.08468 22.33418 22.33511 22.42319 22.45837 22.55126 22.57017 22.67328 52.85858 52.87061 52.88502 52.89430 52.90798 52.91690 52.93753 52.95920 53.02407 53.04143 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.35025 -24.35024 -24.34932 -24.34932 -24.34370 -24.34369 -24.33834 -24.33834 -24.33828 -24.33826 -10.20387 -10.20385 -10.08465 -10.08435 -10.08245 -10.08213 -10.03042 -10.03039 -1.22987 -1.22976 -1.19350 -1.19314 -1.18000 -1.17878 -1.15261 -1.15260 -1.14756 -1.14753 -0.89713 -0.82117 -0.77048 -0.74055 -0.67335 -0.65129 -0.63901 -0.59055 -0.58615 -0.57373 -0.55593 -0.55463 -0.55273 -0.54249 -0.53968 -0.53038 -0.52013 -0.49953 -0.49570 -0.47260 -0.44829 -0.43883 -0.42803 -0.42772 -0.42407 -0.42270 -0.41358 -0.40830 -0.40407 -0.39666 -0.39606 -0.39594 -0.39081 -0.38377 -0.38301 -0.37829 -0.37775 -0.37012 -0.36640 -0.31931 -0.28711 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0.00005 0.00007 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 F 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 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 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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 1.13102 0.86124 1.03317 0.91506 1.36973 1.14502 1.39503 0.44326 0.34022 0.48647 1.13102 0.86124 1.03317 0.91506 1.36973 1.14502 1.39503 0.44326 0.34022 0.48647 1.13102 0.86124 1.03301 0.91501 1.35580 1.15680 1.39697 0.44081 0.34814 0.48551 1.13102 0.86124 1.03301 0.91501 1.35581 1.15681 1.39696 0.44081 0.34813 0.48551 1.13105 0.86121 1.03333 0.91469 1.37853 1.32942 1.19532 0.47011 0.45043 0.37720 1.13104 0.86119 1.03467 0.90827 1.34483 1.15481 1.40804 0.44611 0.34624 0.49432 1.13105 0.86121 1.03332 0.91468 1.37814 1.32900 1.19621 0.46980 0.45012 0.37760 1.13104 0.86119 1.03467 0.90827 1.34483 1.15481 1.40804 0.44611 0.34624 0.49432 1.13105 0.86121 1.03332 0.91468 1.37819 1.32890 1.19626 0.46984 0.45006 0.37763 1.13105 0.86121 1.03333 0.91469 1.37848 1.32952 1.19528 0.47008 0.45048 0.37716 1.17421 0.81406 0.74832 0.43570 0.88076 0.91090 0.85916 -0.04387 -0.08253 0.27025 1.17421 0.81406 0.74832 0.43570 0.88076 0.91091 0.85916 -0.04387 -0.08253 0.27025 1.17438 0.81392 0.76911 0.33892 0.89242 0.76309 0.86762 0.07430 0.04036 0.18531 1.17438 0.81392 0.76911 0.33892 0.89242 0.76309 0.86762 0.07430 0.04035 0.18531 1.17437 0.81391 0.77089 0.31433 0.89237 0.76407 0.87061 -0.00382 0.00529 0.18034 1.17437 0.81391 0.77089 0.31430 0.89238 0.76408 0.87061 -0.00382 0.00530 0.18034 1.17483 0.81380 0.81128 0.31986 0.88101 0.70609 0.70786 0.10710 0.08944 0.06350 1.17483 0.81380 0.81128 0.31986 0.88101 0.70609 0.70786 0.10710 0.08944 0.06350 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F F F C C C C C C C C -0.120227 -0.120229 -0.124320 -0.124310 -0.141287 -0.129519 -0.141135 -0.129526 -0.141144 -0.141268 0.033044 0.033035 0.080577 0.080577 0.217634 0.217644 0.325225 0.325226 0.00000 2.79057957e-05 -1.78938249e-01 1.50030284e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.4548 0.0004 0.4548 -113.2921 -105.4931 -95.5960 0.0005 -0.0242 0.0002 -8.4983 -0.6994 9.1977 0.0005 -0.0242 0.0002 0.0004 3.5209 0.0021 0.0001 -3.4591 0.0040 0.0003 -3.1960 0.0006 -0.0029 -3544.0375 -1180.2334 -228.1579 -0.0010 -1.6140 -0.0043 0.0000 -1.5028 0.0009 -786.8391 -617.6247 -219.3370 -0.0018 -0.4871 -0.0016 0 -1301.9885276 9.455E-9 6.159E-4 -6.3182921,-0.5199805,6.8382726,0.000367,-0.0179976,0.000112 C01 [X(C8F10)] 0.0000279 -0.1789382 0.00015 @ -0.000294535 -0.000316560 -0.000011744 0.000295324 -0.000316740 0.000009077 -0.000231720 0.000068822 -0.000004413 0.000237445 0.000079380 0.000002959 0.000207350 -0.000091841 0.000254366 0.000817042 0.001049685 0.000020965 0.000148576 -0.000069435 -0.000176078 -0.000819213 0.001054147 -0.000018333 -0.000147155 -0.000070726 0.000179953 -0.000205510 -0.000085078 -0.000243241 -0.001732020 -0.000023232 -0.000024962 0.001737676 -0.000015446 0.000027159 0.000737511 0.000799616 0.000010772 -0.000741131 0.000790444 -0.000009040 0.001431310 -0.000286166 -0.000013957 -0.001439547 -0.000300438 0.000014428 0.000648959 -0.001127757 -0.000071481 -0.000650361 -0.001138676 0.000053571 286.06963199999984 AuxInfo=1/0/N:11,12,13,15,14,16,17,18,1,3,2,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFFFFC3C3C3C3C3C3CC/rB:;;;;;;;;;;;s1s11;s2s12s13;s3s11;s4s12s15;s5s6s7s11;s8s9s10s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000136466 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8F10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.06963199999984 0 1 AuxInfo=1/0/N:11,12,13,15,14,16,17,18,1,3,2,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFFFFC3C3C3C3C3C3CC/rB:;;;;;;;;;;;s1s11;s2s12s13;s3s11;s4s12s15;s5s6s7s11;s8s9s10s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3397.inp" -scrdir="/scratch/" chk=000136466-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 000136466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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| 0.001738 0.000616 0.011016 0.003024 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.262339e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1477.6605477190 180 432 180 69 69 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.06963199999984 AuxInfo=1/0/N:11,12,13,15,14,16,17,18,1,3,2,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFFFFC3C3C3C3C3C3CC/rB:;;;;;;;;;;;s1s11;s2s12s13;s3s11;s4s12s15;s5s6s7s11;s8s9s10s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.663288 0.000000 4.863682 5.559779 0.000000 5.559775 4.863665 2.724377 0.000000 4.006973 5.857241 2.873617 5.189281 0.000000 2.593179 5.084487 4.226205 6.117754 2.261495 0.000000 4.007746 5.858371 2.872019 5.188921 2.272958 2.261575 0.000000 5.084490 2.593174 6.117768 4.226204 7.371119 7.181896 7.372224 0.000000 5.858458 4.008066 5.188580 2.871683 6.854004 7.371918 7.221046 2.261576 0.000000 5.857147 4.006624 5.189627 2.873942 7.221648 7.371405 6.854613 2.261493 2.272949 0.000000 2.442436 3.693365 2.424879 3.705607 2.418105 2.446343 2.417922 5.165515 5.059772 5.059628 0.000000 3.693366 2.442429 3.705612 2.424869 5.059440 5.165507 5.059964 2.446352 2.417883 2.418136 2.881954 0.000000 1.383175 2.384234 3.687453 4.177936 3.553797 2.883163 3.554428 4.299157 4.726680 4.725910 1.410714 2.463973 0.000000 2.384242 1.383177 4.177938 3.687433 4.725902 4.299154 4.726694 2.883166 3.554522 3.553677 2.463972 1.410704 1.416074 0.000000 3.700961 4.176076 1.383777 2.396498 2.982944 3.738932 2.982319 4.906314 4.304116 4.304710 1.415037 2.460110 2.412499 2.794642 0.000000 4.176093 3.700962 2.396506 1.383756 4.304452 4.906320 4.304399 3.738938 2.982062 2.983181 2.460125 1.415039 2.794662 2.412499 1.405243 0.000000 3.001369 4.976765 2.834043 4.914596 1.414278 1.400069 1.414013 6.667767 6.523767 6.523861 1.519989 4.400491 2.592911 3.886231 2.521092 3.830335 0.000000 4.976771 3.001367 4.914599 2.834030 6.523594 6.667763 6.524041 1.400083 1.414028 1.414242 4.400494 1.519992 3.886235 2.592909 3.830322 2.521086 5.917501 0.000000 C8F10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.06963199999984 AuxInfo=1/0/N:11,12,13,15,14,16,17,18,1,3,2,4,5,6,7,8,9,10/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFFFFC3C3C3C3C3C3CC/rB:;;;;;;;;;;;s1s11;s2s12s13;s3s11;s4s12s15;s5s6s7s11;s8s9s10s12;/rC:;;;;;;;;;;;;;;;;;; 0.7070673 0.2656548 0.2087618 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= 5886 NPrTT= 32256 LenC2= 5038 LenP2D= 17126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.81D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1301.75668576276 -1301.72965961878 0.027026143979 -1301.97750526006 -0.247845641275 -1301.98237751209 -0.004872252026 -1301.98816273348 -0.005785221389 -1301.98852357052 -0.000360837043 -1301.98853090758 -0.000007337060 -1301.98853305704 -0.000002149459 -1301.98852730238 0.000005754660 -1301.98852736799 -0.000000065612 -1301.98852746197 -0.000000093977 -1301.98852755368 -0.000000091711 -1301.98852755839 -0.000000004709 -1301.98852755845 -0.000000000065 -1301.98852755844 0.000000000013 -1301.98852756 15 1.296623810314e+03 -6.038421914544e+03 1.962149028953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773209. IVT= 118234 IEndB= 118234 NGot= 402653184 MDV= 269844756 LenX= 269844756 LenY= 269811915 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= 16290 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135660785. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.34D-14 1.75D-09 XBig12= 2.66D+02 1.20D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.34D-14 1.75D-09 XBig12= 7.08D+01 2.71D+00. 54 vectors produced by pass 2 Test12= 1.34D-14 1.75D-09 XBig12= 2.84D-01 1.30D-01. 54 vectors produced by pass 3 Test12= 1.34D-14 1.75D-09 XBig12= 1.19D-03 7.30D-03. 54 vectors produced by pass 4 Test12= 1.34D-14 1.75D-09 XBig12= 4.88D-07 8.99D-05. 23 vectors produced by pass 5 Test12= 1.34D-14 1.75D-09 XBig12= 9.17D-11 1.54D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.75D-09 XBig12= 4.52D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.747 0.000 104.546 0.003 0.000 50.153 206.772 0.000 247.427 0.019 0.000 83.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793.500S 2017-07-10T18:41:49.000+02:00 -24.35025 -24.35024 -24.34932 -24.34932 -24.34370 -24.34369 -24.33834 -24.33834 -24.33828 -24.33826 -10.20387 -10.20385 -10.08465 -10.08435 -10.08245 -10.08213 -10.03042 -10.03039 -1.22987 -1.22976 -1.19350 -1.19314 -1.18000 -1.17878 -1.15261 -1.15260 -1.14756 -1.14753 -0.89713 -0.82117 -0.77048 -0.74055 -0.67335 -0.65129 -0.63901 -0.59055 -0.58615 -0.57373 -0.55593 -0.55463 -0.55273 -0.54249 -0.53968 -0.53038 -0.52013 -0.49953 -0.49570 -0.47260 -0.44829 -0.43883 -0.42803 -0.42772 -0.42407 -0.42270 -0.41358 -0.40830 -0.40407 -0.39666 -0.39606 -0.39594 -0.39081 -0.38377 -0.38301 -0.37829 -0.37775 -0.37012 -0.36640 -0.31931 -0.28711 -0.15252 -0.11516 -0.08134 -0.04385 -0.03074 -0.01350 0.00687 0.01282 0.01394 0.02013 0.04544 0.07709 0.08659 0.10912 0.14195 0.18443 0.18509 0.19829 0.20059 0.20882 0.22602 0.22684 0.24430 0.26129 0.26522 0.27499 0.28329 0.28782 0.30105 0.31862 0.32878 0.32899 0.33591 0.35398 0.35891 0.38561 0.39277 0.39458 0.47519 0.47703 0.48275 0.48898 0.49660 0.57680 0.60426 0.67906 0.68740 0.71779 0.72779 0.73458 0.73978 0.74977 0.76724 0.81059 0.81476 0.83127 0.84084 0.87793 0.88341 0.88679 0.89349 0.89399 0.90212 0.93890 0.95008 0.95625 0.96590 0.99459 1.00366 1.01254 1.02020 1.02811 1.05115 1.07269 1.07881 1.09019 1.10287 1.11496 1.14103 1.14833 1.19451 1.19525 1.33158 1.72666 1.75994 1.79369 1.81467 1.83851 1.87758 1.91815 1.96583 2.15105 2.19720 22.08468 22.33418 22.33511 22.42319 22.45837 22.55126 22.57017 22.67328 52.85858 52.87061 52.88502 52.89430 52.90798 52.91690 52.93753 52.95920 53.02407 53.04143 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F F F C C C C C C C C -0.120226 -0.120229 -0.124320 -0.124309 -0.141287 -0.129518 -0.141135 -0.129527 -0.141144 -0.141268 0.033043 0.033035 0.080577 0.080577 0.217634 0.217645 0.325226 0.325227 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 F F F F F F F F F F C C C C C C C C -0.120226 -0.120229 -0.124320 -0.124309 -0.141287 -0.129518 -0.141135 -0.129527 -0.141144 -0.141268 0.033043 0.033035 0.080577 0.080577 0.217634 0.217645 0.325226 0.325227 0.00000 2.58950602e-05 1.78936273e-01 -1.50908792e-04 1.17746728e+02 1.09434921e-04 1.04545769e+02 3.46362280e-03 1.49669848e-04 5.01531661e+01 -0.0012 -0.0009 -0.0006 2.8344 6.3721 8.6469 30.3440 32.6454 49.6292 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 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