Gaussian 09 GINC-KIMIK2021 CBGUSER 000084115 EM64L-G09RevD.01 14-Jun-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 259.4398095999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11720.inp" -scrdir="/scratch/" chk=000084115.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 000084115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 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 (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 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 9 10 13 11 12 14 11 15 12 16 17 18 1.8105 1.8083 1.8097 1.3661 1.366 1.3649 1.3948 1.3948 1.4912 1.3949 1.3948 1.4913 1.3949 1.0869 1.3949 1.0837 1.0865 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 13 12 14 14 11 15 15 12 16 16 9 17 17 10 18 18 2 3 7 3 7 7 5 6 8 6 8 8 120.0009 119.9994 119.9998 119.9917 120.0032 120.0051 119.9966 121.3585 118.6448 119.9984 123.6265 116.3751 120.0061 121.0654 118.9286 120.0064 120.4727 119.5209 105.5802 107.8794 110.8201 105.7951 115.7295 110.5996 105.0947 105.5432 113.6325 105.5548 113.6031 112.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 9 9 13 13 9 9 9 10 10 10 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 15 15 7 7 16 16 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 11 15 11 15 12 16 12 16 1 2 3 1 2 3 9 17 9 17 10 18 10 18 4 5 6 4 5 6 8 17 8 17 8 18 8 18 -0.0142 179.9543 -179.9822 -0.0137 0.0095 -179.9674 179.9775 0.0007 59.9949 -179.8576 -59.5977 -119.9731 0.1743 120.4343 0.0 -179.977 179.9778 0.0009 -0.0047 179.993 -179.9826 0.0152 0.0011 120.0938 -119.9557 179.9789 -59.9283 60.0221 0.0095 179.9869 -179.9599 0.0176 0.0 -179.9978 179.9785 -0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5460 NPrTT= 26868 LenC2= 4649 LenP2D= 15031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.85D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00881 0.00882 0.01609 0.01687 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.10022 0.10504 0.10623 0.11919 0.13587 0.15655 0.16001 0.16008 0.20332 0.21932 0.22369 0.23024 0.24675 0.25000 0.25000 0.25000 0.25007 0.25110 0.25336 0.25542 0.29472 0.32206 0.34558 0.35171 0.35191 0.35314 0.36917 0.40782 0.42197 0.43069 0.45955 0.46489 0.46650 0.47684 0.48835 0.51686 0.51923 RFO step: Lambda=-1.36728312D-06. 1 2 0.00093734 0.00000059 0.00000044 0.00000002 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 3.55100 3.52009 3.55076 2.66820 2.68544 2.68555 2.68450 2.67487 2.86489 2.67095 2.66884 2.84154 2.65616 2.06720 2.66314 2.06394 2.06598 2.06800 2.08513 2.05981 2.13824 2.10000 2.10959 2.07360 2.10174 2.09160 2.08984 2.09744 2.09665 2.08910 2.08911 2.09524 2.09883 2.09295 2.09972 2.09051 1.87551 1.87319 1.92439 1.87548 1.98625 1.92471 1.85972 1.85961 1.97321 1.84014 1.96089 1.96101 -0.00016 3.14151 -3.14130 0.00037 0.00016 -3.14153 3.14128 -0.00042 1.03561 -3.13885 -1.02992 -2.10551 0.00321 2.11214 0.00010 -3.14155 -3.14144 0.00010 -0.00009 3.14157 3.14144 -0.00008 0.00042 2.10619 -2.10530 -3.14112 -1.03534 1.03635 0.00003 -3.14151 3.14155 0.00001 -0.00004 3.14149 -3.14153 0.00000 0.00012 -0.00029 0.00013 -0.00047 0.00004 0.00002 0.00004 -0.00002 -0.00018 0.00009 0.00008 0.00010 -0.00003 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00034 -0.00034 -0.00007 0.00002 0.00006 -0.00002 0.00002 0.00000 0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00001 -0.00003 0.00002 0.00009 0.00008 0.00006 0.00010 -0.00035 0.00005 -0.00004 -0.00002 0.00008 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00010 0.00002 0.00014 -0.00001 0.00000 0.00001 -0.00007 0.00011 -0.00002 0.00002 0.00006 -0.00004 0.00005 -0.00004 0.00008 0.00005 0.00004 0.00013 0.00003 -0.00016 0.00011 -0.00006 -0.00006 -0.00006 0.00010 -0.00005 -0.00007 -0.00004 0.00011 -0.00007 0.00011 -0.00004 -0.00005 0.00015 -0.00010 0.00009 0.00010 0.00012 0.00009 -0.00050 0.00013 0.00001 -0.00002 -0.00021 0.00011 0.00005 0.00008 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00014 0.00000 -0.00013 0.00013 -0.00001 -0.00014 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00012 0.00011 -0.00001 -0.00012 0.00011 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00039 -0.00123 0.00046 -0.00115 0.00019 0.00012 0.00005 0.00010 -0.00094 0.00021 0.00007 -0.00008 0.00000 -0.00014 0.00001 -0.00007 -0.00009 -0.00008 -0.00031 0.00105 -0.00074 -0.00046 0.00017 0.00029 0.00003 -0.00020 0.00017 0.00025 0.00013 -0.00038 0.00035 -0.00033 -0.00002 0.00014 -0.00054 0.00040 -0.00011 0.00039 0.00001 -0.00010 -0.00011 -0.00005 -0.00012 0.00001 0.00086 -0.00032 -0.00017 -0.00032 -0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00004 0.00004 0.00003 0.00019 -0.00002 -0.00026 0.00020 -0.00001 -0.00025 -0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00008 0.00043 -0.00032 0.00006 0.00041 -0.00034 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00042 -0.00114 0.00047 -0.00100 0.00018 0.00012 0.00006 0.00004 -0.00082 0.00019 0.00010 -0.00002 -0.00004 -0.00009 -0.00003 0.00002 -0.00004 -0.00004 -0.00018 0.00108 -0.00090 -0.00035 0.00011 0.00024 -0.00003 -0.00009 0.00012 0.00018 0.00009 -0.00027 0.00028 -0.00023 -0.00006 0.00009 -0.00039 0.00030 -0.00002 0.00048 0.00013 -0.00001 -0.00061 0.00009 -0.00011 -0.00001 0.00064 -0.00021 -0.00012 -0.00024 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00034 -0.00002 -0.00039 0.00034 -0.00001 -0.00039 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00007 0.00030 -0.00021 0.00005 0.00029 -0.00023 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 3.55141 3.51895 3.55123 2.66720 2.68562 2.68567 2.68456 2.67491 2.86406 2.67114 2.66894 2.84152 2.65613 2.06711 2.66311 2.06395 2.06594 2.06796 2.08495 2.06089 2.13734 2.09965 2.10970 2.07384 2.10171 2.09151 2.08996 2.09762 2.09674 2.08883 2.08939 2.09502 2.09878 2.09304 2.09933 2.09081 1.87549 1.87368 1.92452 1.87547 1.98564 1.92479 1.85961 1.85960 1.97386 1.83993 1.96077 1.96077 -0.00020 3.14149 -3.14134 0.00035 0.00020 -3.14151 3.14131 -0.00039 1.03595 -3.13886 -1.03031 -2.10518 0.00320 2.11175 0.00008 -3.14154 -3.14147 0.00010 -0.00008 3.14157 3.14147 -0.00007 0.00049 2.10650 -2.10551 -3.14106 -1.03506 1.03612 0.00006 -3.14151 3.14156 0.00000 -0.00006 3.14148 -3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000100 0.005047 0.000937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.167505e-06 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 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 9 10 13 11 12 14 11 15 12 16 17 18 1.8791 1.8628 1.879 1.412 1.4211 1.4211 1.4206 1.4155 1.516 1.4134 1.4123 1.5037 1.4056 1.0939 1.4093 1.0922 1.0933 1.0943 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 10 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 13 13 12 14 14 11 15 15 12 16 16 9 17 17 10 18 18 2 3 7 3 7 7 5 6 8 6 8 8 119.469 118.0187 122.5123 120.321 120.8706 118.8084 120.421 119.84 119.739 120.1743 120.129 119.6968 119.6974 120.0484 120.2542 119.9174 120.3053 119.7773 107.4585 107.3261 110.2594 107.4571 113.804 110.2777 106.5541 106.548 113.0568 105.4323 112.3508 112.3574 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 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 10 10 13 13 9 9 13 13 9 9 9 10 10 10 12 12 14 14 11 11 14 14 11 11 11 12 12 12 7 7 15 15 7 7 16 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 11 15 11 15 12 16 12 16 1 2 3 1 2 3 9 17 9 17 10 18 10 18 4 5 6 4 5 6 8 17 8 17 8 18 8 -0.0092 179.9951 -179.9832 0.021 0.0094 -179.9966 179.9822 -0.0238 59.3361 -179.8427 -59.01 -120.6371 0.1841 121.0168 0.0055 -179.9974 -179.9911 0.006 -0.0053 179.9986 179.9914 -0.0048 0.0239 120.6759 -120.6248 -179.9727 -59.3208 59.3785 0.0018 -179.9953 179.9975 0.0004 -0.0022 179.994 -179.9962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.4398095999999 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259.4398095999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016815 0.000000 3.027313 3.016686 0.000000 7.201484 7.789943 7.200253 0.000000 7.658754 7.334349 7.199604 2.270780 0.000000 7.197124 7.336367 7.659513 2.270736 2.261387 0.000000 2.793260 2.836860 2.793456 5.065620 5.035822 5.036186 0.000000 5.273093 5.406153 5.273721 2.432627 2.430163 2.430304 2.825118 0.000000 3.233757 4.167400 3.230755 4.188740 4.705878 4.705866 1.420576 2.437586 0.000000 3.904784 3.071400 3.908040 4.874931 4.326357 4.326951 1.415481 2.442526 2.449502 0.000000 4.520348 5.285404 4.518490 2.783209 3.534850 3.534635 2.452709 1.413404 1.405581 2.828713 0.000000 5.023558 4.472978 5.026349 3.731891 3.003788 3.004412 2.448454 1.412290 2.822742 1.409271 2.451071 0.000000 1.879106 1.862752 1.878980 6.532046 6.515906 6.516155 1.516033 4.340323 2.517891 2.570743 3.820418 3.856100 0.000000 6.709481 6.849139 6.710132 1.411951 1.421075 1.421134 4.328611 1.503680 3.822313 3.809339 2.537669 2.510438 5.843988 0.000000 3.002315 4.541795 2.996020 4.820051 5.613881 5.613735 2.182008 3.428733 1.093916 3.440923 2.167430 3.916659 2.705238 4.702607 0.000000 4.190606 2.568149 4.195576 5.848880 5.036903 5.037676 2.179095 3.430571 3.442062 1.092188 3.920894 2.168866 2.798521 4.678209 4.347466 0.000000 5.172900 6.276690 5.169702 2.412613 3.787755 3.787216 3.444654 2.177258 2.172413 3.921978 1.093272 3.440710 4.689788 2.753989 2.499055 5.014153 0.000000 5.937191 5.031336 5.941090 4.100469 2.867767 2.868700 3.438357 2.179887 3.917082 2.171509 3.443629 1.094339 4.739290 2.714814 5.010998 2.493834 4.345908 0.000000 0.9961426 0.2090519 0.2015723 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= 165 165 165 165 165 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 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= 5460 NPrTT= 26868 LenC2= 4613 LenP2D= 14887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1985.79769653255 -1985.81744118981 -0.019744657255 -1985.99703455088 -0.179593361070 -1985.99988547913 -0.002850928256 -1986.01881209398 -0.018926614848 -1986.01961885945 -0.000806765474 -1986.01975159728 -0.000132737824 -1986.01976074573 -0.000009148452 -1986.01983254317 -0.000071797440 -1986.01983284697 -0.000000303795 -1986.01983268779 0.000000159176 -1986.01983298110 -0.000000293307 -1986.01983298575 -0.000000004658 -1986.01983298605 -0.000000000301 -1986.01983298608 -0.000000000020 -1986.01983298608 -0.000000000002 -1986.01983299 16 1.980464346225e+03 -7.155746551730e+03 1.964020509320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.72094924e-01 -1.82845294e-02 -2.88209884e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 9 9 9 6 6 6 6 6 6 6 6 1 1 1 1 0.006628356 0.017367906 0.025177177 0.005703774 -0.028406347 -0.000399868 0.007059807 0.017467538 -0.025150715 -0.010013231 0.041346634 0.000626648 -0.011209259 -0.023823101 -0.037437855 -0.012598215 -0.023819022 0.038235719 0.009148524 -0.012495288 0.000223859 -0.005134514 0.002953227 -0.001156598 -0.003016903 0.012863789 0.000143485 -0.009346543 -0.012281611 0.000050399 0.001483567 0.011440452 -0.000021594 -0.005871087 -0.007823420 -0.000067438 0.000683938 0.001114483 0.000079266 0.020806107 0.004333009 -0.000230302 0.004465296 0.002979451 -0.000009602 0.008308868 -0.001798334 -0.000019043 -0.004121176 0.003019372 -0.000024331 -0.002977309 -0.004438738 -0.000019207 0.041346634 0.013895555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1986.03558270176 -1986.03559031218 -0.000007610418 -1986.03558928505 0.000001027126 -1986.03559108717 -0.000001802121 -1986.03559110537 -0.000000018200 -1986.03559112406 -0.000000018688 -1986.03559112445 -0.000000000393 -1986.03559112454 -0.000000000083 -1986.03559112449 0.000000000047 -1986.03559112 9 1.979421956545e+03 -7.102761069723e+03 1.938246327659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.740649 -100.734266 -100.734226 -24.319955 -24.313008 -24.312987 -10.166648 -10.100487 -9.978755 -9.971831 -9.956735 -9.955909 -9.955100 -9.955085 -9.219509 -9.212934 -9.212888 -7.046094 -7.039595 -7.039552 -7.031117 -7.031066 -7.024756 -7.024714 -7.024398 -7.024356 -1.200324 -1.126506 -1.119313 -0.878076 -0.829956 -0.779876 -0.773150 -0.756771 -0.725401 -0.674880 -0.613581 -0.601714 -0.562452 -0.535587 -0.527900 -0.526622 -0.482520 -0.466743 -0.444712 -0.441941 -0.424047 -0.417676 -0.401870 -0.401607 -0.396035 -0.381826 -0.370333 -0.361817 -0.354811 -0.351822 -0.350634 -0.321515 -0.317585 -0.306137 -0.296930 -0.291265 -0.279560 -0.275217 -0.266920 -0.119333 -0.107640 -0.081552 -0.065213 -0.043977 0.019332 0.030546 0.035957 0.067380 0.094418 0.117763 0.121417 0.130454 0.145993 0.153778 0.175779 0.189735 0.230493 0.235558 0.258162 0.259463 0.273016 0.284559 0.298149 0.308712 0.320001 0.321172 0.335264 0.340994 0.350748 0.364883 0.367894 0.378859 0.382840 0.396031 0.408222 0.432797 0.443532 0.464060 0.485743 0.533184 0.567861 0.581206 0.595328 0.606301 0.613942 0.621928 0.645976 0.661691 0.671841 0.706479 0.719107 0.719750 0.733567 0.751913 0.755255 0.786749 0.790284 0.860234 0.874783 0.885153 0.911001 0.921094 0.931149 0.943204 0.952213 0.991268 1.007450 1.021762 1.033792 1.060430 1.072689 1.116713 1.139019 1.208151 1.222836 1.346702 1.431812 1.752738 1.847960 2.177675 5.833358 5.841547 5.865365 5.875724 5.880537 5.885585 5.887114 5.892528 5.907583 8.594104 8.674728 8.716191 22.199480 22.378160 22.452870 22.525289 22.542780 22.601805 22.679235 22.734759 52.884522 52.923319 53.049514 217.472697 217.552943 217.603636 137.016831 137.016919 137.016920 37.166600 37.166796 37.167173 15.964919 15.962058 15.955228 15.953486 15.954278 15.954304 15.953602 15.955100 21.398123 21.398282 21.398289 20.478301 20.478439 20.478443 20.497742 20.498067 20.497854 20.497857 20.498293 20.498297 3.296805 3.867677 3.882120 2.092550 1.680406 3.095214 3.163594 1.934410 1.667521 2.282885 2.540556 1.544193 2.109034 1.488450 2.603295 2.715261 1.823409 1.705995 1.934088 1.387183 1.442453 1.791998 3.064118 2.622834 2.478399 2.138931 3.300314 2.355083 3.506898 2.493815 1.541126 2.227287 2.332134 2.331523 2.235330 2.543624 2.606174 1.308796 1.753289 1.930493 3.012389 1.448668 2.623040 2.378498 3.198071 3.998980 2.467387 1.451356 2.472080 1.605753 1.367884 1.577351 1.877434 1.706882 0.959775 1.359174 1.387794 1.663438 2.334460 1.600922 1.414588 1.938589 1.383422 1.891082 1.722864 1.594525 2.059460 1.944758 1.830132 1.664732 1.528117 2.503244 1.850526 1.562909 2.460640 1.854162 2.277499 1.600157 2.458322 2.877368 3.055095 3.455200 3.300863 2.701706 2.072892 2.773520 3.074903 2.438283 2.741714 3.079855 2.716481 3.223860 3.313562 2.904637 3.374033 3.180001 3.077629 3.350611 2.855946 2.930493 3.308266 3.202334 3.831814 3.497418 3.258643 3.267601 3.198570 3.080564 3.213526 3.323786 3.432527 3.374979 3.212567 3.048647 2.891101 2.891371 2.964857 6.303003 6.360418 6.465420 16.520891 16.525360 16.547766 16.514586 16.553611 16.577955 16.516740 16.550102 16.509094 34.771688 34.778633 34.810039 57.405892 57.396990 57.400402 57.405559 57.402174 57.388787 57.398682 57.383266 135.443329 135.437335 135.432010 561.696008 561.782467 561.844585 1.979421956545D+03 PT540.800S 2017-06-14T21:49:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl F F F C C C C C C C C H H H H 0.149714 0.145900 0.150193 -0.149557 -0.144322 -0.143882 0.691560 0.283966 -0.281166 -0.379524 -0.383378 -0.320006 -0.981510 0.264923 0.279988 0.271239 0.276235 0.269627 0.00000 -24.31299 -10.16665 -10.10049 -9.97875 -9.97183 -9.95674 -9.95591 -9.95510 -9.95508 -9.21951 -9.21293 -9.21289 -7.04609 -7.03959 -7.03955 -7.03112 -7.03107 -7.02476 -7.02471 -7.02440 -7.02436 -1.20032 -1.12651 -1.11931 -0.87808 -0.82996 -0.77988 -0.77315 -0.75677 -0.72540 -0.67488 -0.61358 -0.60171 -0.56245 -0.53559 -0.52790 -0.52662 -0.48252 -0.46674 -0.44471 -0.44194 -0.42405 -0.41768 -0.40187 -0.40161 -0.39604 -0.38183 -0.37033 -0.36182 -0.35481 -0.35182 -0.35063 -0.32151 -0.31759 -0.30614 -0.29693 -0.29127 -0.27956 -0.27522 -0.26692 -0.11933 -0.10764 -0.08155 -0.06521 -0.04398 0.01933 0.03055 0.03596 0.06738 0.09442 0.11776 0.12142 0.13045 0.14599 0.15378 0.17578 0.18974 0.23049 0.23556 0.25816 0.25946 0.27302 0.28456 0.29815 0.30871 0.32000 0.32117 0.33526 0.34099 0.35075 0.36488 0.36789 0.37886 0.38284 0.39603 0.40822 0.43280 0.44353 0.46406 0.48574 0.53318 0.56786 0.58121 0.59533 0.60630 0.61394 0.62193 0.64598 0.66169 0.67184 0.70648 0.71911 0.71975 0.73357 0.75191 0.75525 0.78675 0.79028 0.86023 0.87478 0.88515 0.91100 0.92109 0.93115 0.94320 0.95221 0.99127 1.00745 1.02176 1.03379 1.06043 1.07269 1.11671 1.13902 1.20815 1.22284 1.34670 1.43181 1.75274 1.84796 2.17768 5.83336 5.84155 5.86537 5.87572 5.88054 5.88559 5.88711 5.89253 5.90758 8.59410 8.67473 8.71619 22.19948 22.37816 22.45287 22.52529 22.54278 22.60180 22.67924 22.73476 52.88452 52.92332 53.04951 217.47270 217.55294 217.60364 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74065 -100.73427 -100.73423 -24.31995 -24.31301 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-0.41276 -0.21806 0.91556 0.02631 2.00070 -0.53090 -1.21229 -0.00648 0.23687 -0.00253 -0.05254 0.00246 -1.12553 -0.43301 -1.05839 -1.74439 0.01281 -1.28932 -2.15343 -0.12280 -0.00180 0.73934 -1.19339 0.20530 1.28292 -0.05261 -0.00565 0.11960 0.00110 0.32150 -0.64025 0.00130 0.54358 0.39205 0.56828 0.28525 0.00083 -0.00125 0.90247 -1.56903 -1.01406 0.82942 -0.65478 -2.08716 0.00249 0.18183 1.07122 1.46701 -2.34500 1.59922 2.72820 -0.00049 -0.29689 -0.28153 0.00000 0.01106 0.01742 -0.00004 0.00525 -0.00004 -0.00054 -0.10846 0.00643 -0.04488 0.00013 -0.01235 -0.07811 -0.07187 0.01700 -0.07917 0.13077 0.00838 -0.00101 -0.08033 -0.00006 0.00666 0.01669 -0.00767 0.00003 -0.00413 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22396 0.97494 1.01118 1.09490 0.91142 1.80102 1.79751 1.78790 0.22743 0.22782 0.22883 0.90155 0.85567 0.73065 0.91295 0.83613 0.63156 0.74387 1.22396 0.97508 1.01043 1.09742 0.90512 1.79901 1.78439 1.80321 0.22742 0.22907 0.22713 0.87743 0.68628 0.93105 0.88001 0.55519 0.94130 0.74388 1.22396 0.97494 1.01118 1.09491 0.91138 1.80102 1.79731 1.78808 0.22742 0.22784 0.22881 0.90169 0.85314 0.73311 0.91303 0.83241 0.63509 1.13102 0.86123 1.03115 0.90987 1.36461 1.13983 1.40657 0.46598 0.34979 0.50163 1.13104 0.86124 1.03124 0.91425 1.36937 1.33207 1.20422 0.46884 0.46188 0.38770 1.13104 0.86124 1.03124 0.91426 1.36958 1.33118 1.20489 0.46897 0.46140 0.38809 1.17439 0.81401 0.75809 0.32772 0.84963 0.93716 0.79905 -0.33295 -0.16823 0.21085 1.17430 0.81406 0.75869 0.40093 0.86466 0.94252 0.81806 -0.11578 -0.19211 0.23026 1.17439 0.81402 0.75614 0.54563 0.92622 0.93524 0.74781 0.04484 0.10564 0.21680 1.17439 0.81400 0.75471 0.56093 0.92295 0.94139 0.74636 0.05769 0.15927 0.22302 1.17438 0.81402 0.75345 0.57654 0.92747 0.94219 0.74490 0.06491 0.14785 0.22415 1.17438 0.81402 0.75560 0.55128 0.92740 0.93846 0.74674 0.08073 0.09581 0.21868 1.17484 0.81364 0.69978 1.14793 0.89154 0.73837 0.74521 0.16856 0.24428 0.18691 1.17489 0.81370 0.81650 0.34964 0.90980 0.68276 0.69057 0.10910 0.10454 0.08004 0.51094 0.21230 0.50984 0.22476 0.51011 0.21652 0.51095 0.22093 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl F F F C C C C C C C C H H H H 0.100707 0.102625 0.100788 -0.161700 -0.161855 -0.161884 0.630265 0.304400 -0.266726 -0.354723 -0.369858 -0.303100 -0.811058 0.268457 0.276762 0.265407 0.273374 0.268121 0.00000 4.00205236e-01 -2.50781421e-02 -6.93912860e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0172 -0.0637 -0.0018 1.0192 -118.2344 -91.5966 -103.3588 -0.7323 0.0043 0.0279 -13.8378 12.8000 1.0378 -0.7323 0.0043 0.0279 -223.6576 -7.7382 0.2007 -75.0953 -2.5077 0.0268 -74.3572 3.0751 -0.0019 0.0006 -5229.4567 -700.4756 -503.7518 -23.9086 1.4341 -18.6819 -0.1318 1.5678 -0.3327 -939.9937 -919.8820 -214.6993 -0.0283 0.2761 3.3285 0 -1986.0355911 5.937E-9 1.312E-4 -10.2880455,9.5164717,0.7715738,-0.5444795,0.0032035,0.0207339 C01 [X(C8H4Cl3F3)] 0.4002052 -0.0250781 -0.0006939 @ 0.000032472 0.000011895 0.000118263 -0.000243113 0.000200083 0.000000797 0.000034214 0.000019917 -0.000129684 0.000147698 -0.000445297 -0.000006512 -0.000020616 -0.000005324 -0.000034029 -0.000001004 -0.000002420 0.000018846 0.000184752 0.000117658 -0.000001716 -0.000088229 -0.000067759 0.000004304 -0.000138402 0.000017132 0.000001208 0.000089387 0.000060856 -0.000000457 0.000128836 -0.000009833 0.000001010 0.000134451 -0.000069207 0.000000293 -0.000004212 -0.000318286 0.000009937 -0.000226719 0.000532055 0.000018782 -0.000008039 0.000000674 0.000000304 -0.000000169 -0.000072091 -0.000000410 0.000007359 0.000026930 -0.000000230 -0.000028666 0.000003016 -0.000000705 259.4398095999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000084115 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4Cl3F3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.4398095999999 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26200.inp" -scrdir="/scratch/" chk=000084115-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 19 19 19 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000531 0.000131 0.006992 0.002042 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.611580e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.0571232292 172 388 172 65 65 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 0 259.4398095999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016816 0.000000 3.027313 3.016687 0.000000 7.201484 7.789943 7.200253 0.000000 7.658755 7.334350 7.199605 2.270781 0.000000 7.197124 7.336367 7.659513 2.270737 2.261387 0.000000 2.793260 2.836860 2.793457 5.065620 5.035822 5.036187 0.000000 5.273093 5.406152 5.273721 2.432627 2.430163 2.430305 2.825117 0.000000 3.233757 4.167400 3.230755 4.188740 4.705879 4.705867 1.420575 2.437586 0.000000 3.904785 3.071401 3.908040 4.874930 4.326357 4.326951 1.415482 2.442525 2.449501 0.000000 4.520348 5.285404 4.518490 2.783210 3.534850 3.534636 2.452709 1.413405 1.405581 2.828713 0.000000 5.023558 4.472978 5.026349 3.731891 3.003788 3.004413 2.448454 1.412289 2.822742 1.409271 2.451071 0.000000 1.879106 1.862752 1.878981 6.532046 6.515906 6.516155 1.516032 4.340322 2.517890 2.570743 3.820417 3.856100 0.000000 6.709481 6.849138 6.710132 1.411951 1.421076 1.421134 4.328611 1.503680 3.822313 3.809338 2.537669 2.510437 5.843987 0.000000 3.002316 4.541795 2.996020 4.820050 5.613881 5.613735 2.182007 3.428732 1.093916 3.440923 2.167429 3.916658 2.705238 4.702606 0.000000 4.190607 2.568149 4.195577 5.848881 5.036903 5.037677 2.179096 3.430571 3.442063 1.092189 3.920895 2.168866 2.798520 4.678210 4.347466 0.000000 5.172900 6.276690 5.169702 2.412613 3.787755 3.787216 3.444653 2.177258 2.172413 3.921978 1.093272 3.440710 4.689788 2.753988 2.499055 5.014153 0.000000 5.937191 5.031336 5.941090 4.100469 2.867767 2.868700 3.438357 2.179887 3.917081 2.171509 3.443629 1.094340 4.739289 2.714814 5.010997 2.493834 4.345907 0.000000 C8H4Cl3F3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.4398095999999 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,4,5,6/E:(1,2)(3,4)(9,10,11)(12,13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18ClClClFFFC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s7;s7;s8s9;s8s10;s1s2s3s7;s4s5s6s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.9961424 0.2090519 0.2015723 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= 5460 NPrTT= 26868 LenC2= 4613 LenP2D= 14887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.74D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1985.80541104665 -1985.35009524031 0.455315806342 -1985.96122644339 -0.611131203078 -1985.98185632039 -0.020629877000 -1986.02815639871 -0.046300078325 -1986.03473255464 -0.006576155925 -1986.03544036918 -0.000707814543 -1986.03556989119 -0.000129522006 -1986.03557694171 -0.000007050523 -1986.03558091393 -0.000003972214 -1986.03559283295 -0.000011919020 -1986.03559313031 -0.000000297358 -1986.03559292710 0.000000203207 -1986.03559323636 -0.000000309259 -1986.03559324521 -0.000000008852 -1986.03559324552 -0.000000000311 -1986.03559324560 -0.000000000076 -1986.03559324562 -0.000000000020 -1986.03559325 18 1.979421938893e+03 -7.102760887032e+03 1.938246231664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 939524096 MDV= 828729538 LenX= 828729538 LenY= 828699513 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= 14878 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279398. 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= 14878 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= 1.22D-14 1.75D-09 XBig12= 2.74D+02 9.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 6.06D+01 1.32D+00. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 5.01D-01 1.69D-01. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 9.99D-04 4.25D-03. 54 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 6.33D-07 1.11D-04. 15 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 7.44D-11 9.44D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 1.68D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 288 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.224 1.263 116.035 0.002 -0.001 79.114 252.230 4.307 251.505 -0.001 -0.002 146.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.300S 2017-06-14T21:52:50.000+02:00 -100.74065 -100.73427 -100.73423 -24.31996 -24.31301 -24.31299 -10.16665 -10.10049 -9.97876 -9.97183 -9.95674 -9.95591 -9.95510 -9.95509 -9.21951 -9.21293 -9.21289 -7.04609 -7.03959 -7.03955 -7.03112 -7.03107 -7.02476 -7.02471 -7.02440 -7.02436 -1.20032 -1.12651 -1.11931 -0.87808 -0.82996 -0.77988 -0.77315 -0.75677 -0.72540 -0.67488 -0.61358 -0.60171 -0.56245 -0.53559 -0.52790 -0.52662 -0.48252 -0.46674 -0.44471 -0.44194 -0.42405 -0.41768 -0.40187 -0.40161 -0.39604 -0.38183 -0.37033 -0.36182 -0.35481 -0.35182 -0.35063 -0.32151 -0.31759 -0.30614 -0.29693 -0.29127 -0.27956 -0.27522 -0.26692 -0.11933 -0.10764 -0.08155 -0.06521 -0.04398 0.01933 0.03055 0.03596 0.06738 0.09442 0.11776 0.12142 0.13045 0.14599 0.15378 0.17578 0.18974 0.23049 0.23556 0.25816 0.25946 0.27301 0.28456 0.29815 0.30871 0.32000 0.32117 0.33526 0.34099 0.35075 0.36488 0.36789 0.37886 0.38284 0.39603 0.40822 0.43280 0.44353 0.46406 0.48574 0.53318 0.56786 0.58121 0.59533 0.60630 0.61394 0.62193 0.64598 0.66169 0.67184 0.70648 0.71911 0.71975 0.73357 0.75191 0.75526 0.78675 0.79028 0.86023 0.87478 0.88515 0.91100 0.92109 0.93115 0.94320 0.95221 0.99127 1.00745 1.02176 1.03379 1.06043 1.07269 1.11671 1.13902 1.20815 1.22284 1.34670 1.43181 1.75274 1.84796 2.17768 5.83336 5.84155 5.86536 5.87573 5.88054 5.88559 5.88711 5.89253 5.90758 8.59410 8.67473 8.71619 22.19948 22.37816 22.45287 22.52529 22.54278 22.60180 22.67923 22.73476 52.88452 52.92332 53.04951 217.47270 217.55294 217.60363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl F F F C C C C C C C C H H H H 0.100706 0.102624 0.100788 -0.161701 -0.161857 -0.161884 0.630263 0.304402 -0.266738 -0.354710 -0.369859 -0.303115 -0.811054 0.268463 0.276765 0.265406 0.273377 0.268125 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 Cl Cl Cl F F F C C C C C C C C 0.100706 0.102624 0.100788 -0.161701 -0.161857 -0.161884 0.630263 0.304402 0.010027 -0.089305 -0.096483 -0.034989 -0.811054 0.268463 0.00000 -4.00093449e-01 2.68206792e-02 -3.87711229e-04 1.51223578e+02 1.26307769e+00 1.16035019e+02 1.51201735e-03 -1.19384196e-03 7.91135721e+01 -23.0717 -6.8257 -4.9212 0.0004 0.0020 0.0026 3.9308 14.7858 50.6963 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 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 -23.0499 14.6963 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