Gaussian 09 GINC-KIMIK2133 CBGUSER 000036967 EM64L-G09RevD.01 4-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 302.9941127999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28946.inp" -scrdir="/scratch/" chk=000036967.chk nprocshared=8 mem=31GB #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 000036967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 13 14 13 13 14 14 10 22 12 23 15 18 11 13 14 12 19 20 15 21 16 17 24 18 25 26 1.7757 1.7821 1.3597 1.3608 1.3594 1.3578 1.4363 0.9726 1.4248 0.9726 1.3387 1.3589 1.5587 1.547 1.5501 1.5402 1.0974 1.0983 1.5161 1.0924 1.3439 1.4154 1.0803 1.3755 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 10 12 15 7 7 7 11 11 13 10 10 10 12 12 19 8 8 8 11 11 15 1 1 1 3 3 4 2 2 2 5 5 6 9 9 12 15 15 17 16 16 18 9 9 17 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 18 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 3 4 10 4 10 10 5 6 10 6 10 10 12 16 16 17 24 24 18 25 25 17 26 26 107.68 108.0684 104.8302 108.5057 106.2625 106.3952 113.8264 110.3237 111.1413 116.9439 109.6564 107.307 109.2677 107.018 106.0645 110.4126 107.9185 108.393 111.5487 111.6656 106.7317 108.5927 108.6203 114.3592 105.307 109.9594 109.601 107.8382 108.259 113.9596 106.2644 109.8621 110.34 114.5056 113.8142 131.6803 104.674 127.8009 127.5251 106.1157 127.605 126.2793 110.566 115.6374 133.7967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 22 22 22 23 23 23 18 18 15 15 7 7 7 13 13 13 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 8 8 11 11 21 21 9 9 12 12 15 15 24 24 16 16 25 25 7 7 7 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 12 15 15 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 13 14 11 15 21 12 16 17 26 12 19 20 12 19 20 12 19 20 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 15 21 8 15 21 8 15 21 9 16 9 16 9 16 17 24 17 24 18 25 18 25 9 26 9 26 61.0916 -61.6863 179.7943 -54.4454 67.7096 -177.0527 -179.9949 -0.0058 0.013 -179.9981 61.9254 -173.0009 -58.2245 -179.9996 -54.9259 59.8505 -54.2666 70.807 -174.4165 61.8208 -60.6446 -175.9513 -57.5363 179.9983 64.6916 177.1645 54.6991 -60.6076 -178.6272 -57.4994 59.3408 -61.1244 60.0035 176.8437 66.1114 -172.7607 -55.9206 -59.3909 -179.3846 61.2798 175.3404 55.3468 -63.9888 60.9121 -59.0816 -178.4171 -63.4152 116.5982 58.0372 -121.9494 -179.7415 0.2719 -0.0032 -179.9763 179.9835 0.0104 0.0108 -179.9929 179.984 -0.0197 -0.0151 179.9987 179.9885 0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44356 LenC2= 7621 LenP2D= 24369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.82D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00432 0.00548 0.00564 0.00835 0.01105 0.01573 0.02104 0.02277 0.02362 0.02381 0.02581 0.02784 0.04073 0.04757 0.04884 0.05356 0.05853 0.06946 0.07631 0.07750 0.08452 0.08607 0.08704 0.09130 0.10375 0.13051 0.15894 0.15998 0.16017 0.16281 0.16850 0.18920 0.19235 0.20485 0.22123 0.22766 0.23779 0.24224 0.24789 0.24863 0.25069 0.25427 0.26330 0.26969 0.27438 0.27997 0.28431 0.29911 0.31270 0.32875 0.33820 0.33942 0.34553 0.35859 0.35955 0.35972 0.36578 0.39629 0.42660 0.43913 0.45658 0.47061 0.47634 0.49540 0.52395 0.52884 0.52980 0.53392 0.53596 0.55473 0.80381 RFO step: Lambda=-1.00240355D-06. 1 2 3 0.00235250 0.00000287 0.00000000 0.00000247 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.53064 3.53920 2.64888 2.68443 2.69278 2.63642 2.71746 1.92343 2.85469 1.87334 2.68384 2.65787 2.95550 2.97420 2.98067 2.92939 2.08631 2.08688 2.81468 2.07687 2.61468 2.73756 2.05673 2.61424 2.05571 2.05286 1.89586 1.90521 1.85862 2.00588 1.87900 1.81452 1.89474 1.92505 1.94412 1.97962 1.91291 1.90839 1.91135 1.88666 1.86102 1.89512 1.93832 1.80891 1.96945 1.94340 1.90228 1.88629 1.86393 1.92786 1.86155 1.96684 1.95263 1.85492 1.88530 2.00600 1.85766 1.88662 1.96459 2.02487 1.90722 2.35082 1.87319 2.19604 2.21395 1.86720 2.21366 2.20233 1.91851 2.01914 2.34554 0.12361 -1.98975 2.22931 -1.41462 0.76058 2.80073 3.12083 0.00027 0.00476 -3.13907 0.50750 2.64954 -1.59949 2.61224 -1.52890 0.50525 -1.53638 0.60567 2.63982 0.90079 -1.21095 2.97468 -1.28077 2.89068 0.79312 2.87948 0.76774 -1.32982 2.99761 -1.21737 0.82929 -1.12635 0.94185 2.98851 0.97888 3.04708 -1.18944 -1.03600 3.09051 0.94476 3.10428 0.94760 -1.19814 1.08321 -1.07347 3.06397 -1.22280 1.89086 0.90978 -2.25974 3.07827 -0.09125 -0.00490 3.13673 -3.11990 0.02173 0.00773 -3.13615 -3.13390 0.00540 -0.00771 3.13670 3.13616 -0.00262 0.00010 0.00005 -0.00012 -0.00012 0.00008 -0.00011 -0.00023 0.00035 -0.00005 -0.00004 0.00009 0.00000 -0.00007 0.00012 0.00005 -0.00005 -0.00011 0.00016 -0.00010 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00010 0.00002 -0.00002 -0.00003 0.00003 -0.00004 0.00000 0.00000 0.00004 0.00005 -0.00004 -0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00003 0.00000 -0.00006 -0.00002 0.00005 -0.00013 -0.00010 0.00009 -0.00013 0.00008 0.00016 -0.00008 -0.00002 0.00014 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00008 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00007 0.00006 0.00001 0.00001 -0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00005 -0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00003 -0.00005 0.00006 -0.00008 0.00006 0.00001 -0.00001 0.00005 -0.00003 -0.00005 0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00002 -0.00006 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00028 -0.00030 -0.00029 0.00016 0.00024 0.00020 -0.00006 -0.00002 0.00002 0.00001 0.00002 0.00011 0.00010 0.00002 0.00011 0.00010 -0.00001 0.00008 0.00007 -0.00008 -0.00005 -0.00010 -0.00007 -0.00003 -0.00009 -0.00004 -0.00001 -0.00007 -0.00002 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00005 0.00020 0.00016 0.00015 0.00010 0.00007 0.00006 0.00008 0.00004 0.00003 -0.00008 -0.00012 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00001 0.00006 0.00003 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00065 0.00024 -0.00027 -0.00034 0.00028 -0.00034 -0.00051 0.00077 -0.00020 -0.00007 0.00032 0.00002 -0.00027 0.00033 0.00015 -0.00004 -0.00040 0.00046 -0.00038 0.00000 -0.00005 -0.00009 -0.00003 -0.00011 0.00002 -0.00002 -0.00013 0.00012 -0.00013 -0.00040 0.00049 -0.00039 0.00013 0.00002 0.00015 -0.00003 -0.00003 -0.00047 0.00014 -0.00049 0.00095 -0.00032 0.00006 0.00005 -0.00014 -0.00022 0.00058 -0.00071 -0.00018 0.00015 -0.00038 0.00045 0.00058 -0.00031 0.00017 0.00042 -0.00037 -0.00005 0.00005 -0.00024 -0.00007 0.00029 0.00010 0.00005 -0.00015 -0.00001 -0.00008 0.00010 0.00012 -0.00006 -0.00006 -0.00306 -0.00333 -0.00353 0.00095 0.00058 0.00132 -0.00044 0.00046 -0.00082 -0.00039 0.00229 0.00242 0.00327 0.00275 0.00288 0.00374 0.00303 0.00317 0.00402 0.00181 0.00230 0.00206 0.00190 0.00240 0.00216 0.00170 0.00219 0.00195 0.00306 0.00290 0.00244 0.00236 0.00219 0.00173 0.00263 0.00247 0.00201 -0.00059 -0.00033 -0.00083 -0.00063 -0.00037 -0.00087 -0.00156 -0.00130 -0.00180 0.00052 -0.00070 0.00004 -0.00117 0.00009 -0.00112 0.00004 0.00000 0.00120 0.00116 -0.00054 0.00000 -0.00050 0.00004 0.00085 0.00031 0.00031 -0.00023 0.00068 0.00024 -0.00027 -0.00037 0.00033 -0.00038 -0.00053 0.00080 -0.00023 -0.00007 0.00034 0.00003 -0.00028 0.00030 0.00015 0.00001 -0.00041 0.00045 -0.00038 0.00001 -0.00007 -0.00008 -0.00003 -0.00012 0.00002 -0.00002 -0.00016 0.00015 -0.00012 -0.00042 0.00049 -0.00035 0.00016 0.00000 0.00012 -0.00008 0.00003 -0.00055 0.00020 -0.00048 0.00094 -0.00027 0.00003 0.00000 -0.00009 -0.00025 0.00058 -0.00072 -0.00015 0.00011 -0.00032 0.00046 0.00054 -0.00028 0.00019 0.00040 -0.00036 -0.00011 0.00007 -0.00027 -0.00007 0.00032 0.00010 0.00005 -0.00015 0.00000 -0.00009 0.00009 0.00011 -0.00006 -0.00004 -0.00335 -0.00363 -0.00382 0.00111 0.00082 0.00152 -0.00050 0.00044 -0.00080 -0.00038 0.00231 0.00253 0.00337 0.00278 0.00300 0.00383 0.00303 0.00325 0.00408 0.00173 0.00226 0.00196 0.00183 0.00236 0.00206 0.00165 0.00218 0.00188 0.00304 0.00286 0.00239 0.00233 0.00215 0.00168 0.00261 0.00243 0.00196 -0.00039 -0.00017 -0.00068 -0.00052 -0.00030 -0.00081 -0.00148 -0.00126 -0.00177 0.00044 -0.00082 0.00004 -0.00122 0.00009 -0.00117 0.00006 -0.00001 0.00126 0.00119 -0.00055 0.00001 -0.00047 0.00008 0.00084 0.00032 0.00028 -0.00024 3.53132 3.53944 2.64861 2.68406 2.69311 2.63604 2.71693 1.92423 2.85446 1.87327 2.68418 2.65789 2.95522 2.97450 2.98082 2.92940 2.08591 2.08734 2.81430 2.07688 2.61461 2.73747 2.05670 2.61412 2.05573 2.05285 1.89569 1.90536 1.85850 2.00547 1.87949 1.81417 1.89490 1.92505 1.94424 1.97954 1.91294 1.90784 1.91155 1.88618 1.86196 1.89485 1.93835 1.80891 1.96936 1.94316 1.90286 1.88557 1.86378 1.92797 1.86123 1.96729 1.95317 1.85464 1.88549 2.00640 1.85730 1.88652 1.96466 2.02460 1.90715 2.35114 1.87329 2.19610 2.21380 1.86720 2.21357 2.20242 1.91861 2.01907 2.34549 0.12027 -1.99338 2.22549 -1.41352 0.76140 2.80225 3.12033 0.00071 0.00396 -3.13945 0.50981 2.65208 -1.59612 2.61501 -1.52590 0.50908 -1.53335 0.60892 2.64390 0.90252 -1.20869 2.97664 -1.27893 2.89304 0.79518 2.88113 0.76992 -1.32794 3.00066 -1.21451 0.83168 -1.12402 0.94400 2.99019 0.98149 3.04951 -1.18748 -1.03640 3.09034 0.94408 3.10375 0.94730 -1.19895 1.08173 -1.07472 3.06221 -1.22237 1.89004 0.90982 -2.26096 3.07836 -0.09242 -0.00484 3.13672 -3.11864 0.02292 0.00719 -3.13614 -3.13437 0.00549 -0.00687 3.13701 3.13644 -0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000062 0.009986 0.002353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.487944e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 13 14 13 13 14 14 10 22 12 23 15 18 11 13 14 12 19 20 15 21 16 17 24 18 25 26 1.8683 1.8729 1.4017 1.4205 1.425 1.3951 1.438 1.0178 1.5106 0.9913 1.4202 1.4065 1.564 1.5739 1.5773 1.5502 1.104 1.1043 1.4895 1.099 1.3836 1.4487 1.0884 1.3834 1.0878 1.0863 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A44 A45 10 12 15 7 7 7 11 11 13 10 10 10 12 12 19 8 8 8 11 11 15 1 1 1 3 3 4 2 2 2 5 5 6 9 9 12 15 15 17 16 16 18 9 9 17 7 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 22 23 18 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 3 4 10 4 10 10 5 6 10 6 10 10 12 16 16 17 24 24 18 25 25 17 26 26 108.6246 109.1607 106.4911 114.9286 107.6587 103.9642 108.5608 110.2973 111.3896 113.424 109.6017 109.3426 109.5123 108.0976 106.6286 108.5824 111.0575 103.6428 112.8414 111.3489 108.9926 108.0765 106.7954 110.4581 106.6589 112.6916 111.8775 106.2793 108.0198 114.9351 106.4359 108.0956 112.563 116.0168 109.2759 134.6923 107.3259 125.824 126.8502 106.9827 126.8332 126.184 109.9224 115.6879 134.3895 -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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 22 22 22 23 23 23 18 18 15 15 7 7 7 13 13 13 14 14 14 7 7 7 11 11 11 14 14 14 7 7 7 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 8 8 11 11 21 21 9 9 12 12 15 15 24 24 16 16 25 7 7 7 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 12 15 15 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 13 14 11 15 21 12 16 17 26 12 19 20 12 19 20 12 19 20 1 3 4 1 3 4 1 3 4 2 5 6 2 5 6 2 5 6 8 15 21 8 15 21 8 15 21 9 16 9 16 9 16 17 24 17 24 18 25 18 25 9 26 9 7.0825 -114.0043 127.7301 -81.052 43.5781 160.47 178.8105 0.0156 0.2725 -179.8553 29.0775 151.8077 -91.644 149.6701 -87.5997 28.9485 -88.0281 34.7021 151.2503 51.6115 -69.3823 170.4364 -73.3827 165.6235 45.4423 164.9819 43.9881 -76.1931 171.7506 -69.7504 47.5148 -64.5353 53.9638 171.2289 56.0858 174.5848 -68.15 -59.3586 177.0732 54.131 177.8619 54.2937 -68.6485 62.0632 -61.5051 175.5528 -70.0615 108.3382 52.1265 -129.4738 176.3719 -5.2283 -0.2808 179.7215 -178.7573 1.245 0.4431 -179.6882 -179.5593 0.3094 -0.4417 179.7195 179.6885 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942569 0.000000 2.557718 3.734590 0.000000 2.558967 2.829608 2.162816 0.000000 5.172621 2.551090 4.074988 4.190723 0.000000 4.535451 2.556506 2.505810 3.358838 2.173837 0.000000 3.098787 4.026868 2.762455 3.585904 2.735680 2.760996 0.000000 4.984856 4.766687 5.299501 5.249181 2.967181 4.575596 2.763780 0.000000 5.300646 5.774199 6.588158 5.692465 5.091931 6.533667 4.707362 2.853505 0.000000 2.795071 2.796823 2.382873 2.378530 2.383841 2.389478 1.436335 3.057908 4.410956 0.000000 3.261331 3.227181 3.779549 3.007848 2.902082 3.747623 2.431830 2.435809 2.939867 1.558699 0.000000 4.695732 3.789036 5.023249 4.434607 2.694183 4.329857 3.055782 1.424806 2.403010 2.641492 1.540225 0.000000 1.775748 3.293863 1.359750 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75795 -100.73921 -24.32894 -24.32445 -24.32000 -24.31496 -18.85282 -18.80301 -18.76630 -10.15018 -10.14524 -10.03902 -9.97886 -9.96235 -9.96125 -9.94171 -9.91666 -9.91277 -9.23891 -9.22029 -7.06460 -7.05075 -7.05017 -7.04637 -7.03183 -7.03147 -1.22494 -1.21258 -1.15252 -1.14355 -1.07937 -1.00262 -0.96087 -0.85150 -0.83991 -0.76881 -0.76057 -0.73105 -0.68623 -0.65041 -0.61696 -0.59450 -0.57243 -0.55738 -0.54690 -0.53725 -0.52743 -0.51832 -0.51275 -0.50378 -0.49169 -0.46731 -0.44359 -0.43273 -0.42713 -0.41865 -0.41409 -0.40207 -0.40058 -0.39262 -0.38414 -0.38104 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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 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S 0.74386 1.22398 0.97478 1.01011 1.10019 0.88386 1.80255 1.78408 1.80139 0.22670 0.22844 0.22682 0.92737 0.68983 0.91228 0.92803 0.52752 0.90617 0.74386 1.22398 0.97472 1.01022 1.10235 0.88084 1.80289 1.80258 1.78255 0.22673 0.22675 0.22857 0.93118 0.92759 0.67035 0.94451 0.92696 0.48596 1.13099 0.86123 1.03156 0.89996 1.13055 1.40212 1.39630 0.29804 0.45230 0.46891 1.13099 0.86125 1.02933 0.90088 1.41430 1.41536 1.10293 0.49170 0.46604 0.28009 1.13099 0.86123 1.03028 0.90383 1.31835 1.26819 1.34472 0.41847 0.38704 0.41885 1.13099 0.86123 1.03091 0.90166 1.14000 1.40816 1.38205 0.30554 0.47045 0.44703 1.13231 0.85940 0.94550 0.92312 1.35248 1.12321 0.98287 0.48521 0.30305 0.25779 1.13230 0.85947 0.94602 0.90576 1.36344 1.10337 0.99718 0.51770 0.30031 0.25152 1.13225 0.85935 0.95319 0.86258 1.11323 1.14733 1.22145 0.23482 0.26201 0.41423 1.17441 0.81391 0.74041 0.47807 0.91826 0.85961 0.75418 0.00845 0.05491 -0.03606 1.17424 0.81411 0.72045 0.65233 0.82886 0.91263 0.94575 0.02622 0.15467 0.36395 1.17433 0.81395 0.73623 0.62398 0.88263 0.96635 0.74036 0.02635 0.24319 -0.00510 1.17467 0.81369 0.77757 0.61050 0.79768 0.87501 0.72856 0.09839 0.09707 0.11956 1.17464 0.81375 0.77502 0.56599 0.71692 0.87590 0.81112 0.09885 0.11849 0.09916 1.17429 0.81389 0.77018 0.27134 0.93823 0.76720 0.88345 -0.12151 -0.07731 0.16694 1.17424 0.81415 0.74595 0.53036 0.89203 0.93857 0.85425 0.07948 0.21271 0.21712 1.17432 0.81421 0.75465 0.46944 0.92960 0.87821 0.84333 0.17525 0.00792 0.22300 1.17436 0.81412 0.77126 0.44007 0.74510 0.97501 0.86314 0.07906 0.15994 0.18835 0.50978 0.20900 0.51211 0.23918 0.51863 0.19105 0.49173 0.16654 0.49867 0.17360 0.51314 0.21339 0.51358 0.22343 0.51453 0.22378 -3.8267 3.1846 1.3530 5.1591 -116.6622 -113.7751 -118.7382 -0.0049 -3.4383 -10.6148 -0.2704 2.6167 -2.3464 -0.0049 -3.4383 -10.6148 -143.2379 -21.0008 -34.9587 -31.7381 3.2040 10.8457 -19.4733 2.1397 -10.9523 5.6678 -4150.7239 -1441.3675 -748.5753 -136.1759 -139.6115 -64.9859 63.8545 -31.9971 38.5495 -932.9846 -877.5246 -372.4378 -13.9574 -26.8293 -19.8207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130691 0.000000 2.660963 3.512424 0.000000 2.653751 3.058570 2.263718 0.000000 5.255819 2.652229 4.257832 4.388022 0.000000 4.663422 2.659056 2.739225 3.919311 2.258732 0.000000 3.009152 4.109485 2.967971 3.691404 2.841820 2.688582 0.000000 4.034542 5.519136 5.185377 4.920793 3.876290 4.943514 2.591202 0.000000 5.162511 5.982459 6.561081 5.155067 5.273017 6.718137 4.971482 3.072348 0.000000 2.832548 2.913130 2.478724 2.482179 2.431996 2.474463 1.438019 3.009174 4.460156 0.000000 3.346968 3.370225 3.796083 2.821123 2.866123 3.820574 2.531763 2.485460 2.966113 1.563982 0.000000 4.357384 4.469248 5.043665 4.359108 3.026741 4.537971 2.871450 1.510636 2.468056 2.603198 1.550168 0.000000 1.868334 3.302029 1.401728 1.420538 3.829198 3.101613 2.432715 4.114564 5.187031 1.573880 2.547585 3.886109 0.000000 4.247286 1.872863 2.886487 3.185088 1.424956 1.395131 2.377076 4.102318 5.449097 1.577304 2.577867 3.391982 2.603027 0.000000 5.355382 5.352426 6.298396 5.198770 4.173952 5.897817 4.339942 2.473342 1.420227 3.929543 2.532603 1.489464 5.032456 4.646771 0.000000 6.734610 6.120122 7.529908 6.402703 4.816961 6.811698 5.501272 3.586024 2.286674 5.114895 3.766308 2.651742 6.309506 5.562383 1.383628 0.000000 7.364203 7.109216 8.447789 7.047916 6.136885 8.042130 6.620900 4.550752 2.284288 6.146140 4.659864 3.762440 7.137363 6.737661 2.281855 1.448652 0.000000 6.521056 7.011359 7.912080 6.373097 6.327608 7.960540 6.326269 4.282264 1.406482 5.795755 4.263986 3.651687 6.536635 6.648992 2.264795 2.276637 1.383395 0.000000 4.128126 2.791332 4.166382 2.833920 2.853442 4.000153 3.409832 3.445681 3.193847 2.196235 1.104029 2.182927 3.018067 2.626455 2.745049 3.732592 4.563984 4.282236 0.000000 2.811567 4.099220 3.940874 2.635411 3.950761 4.623892 3.048747 2.717085 2.652306 2.193105 1.104332 2.164746 2.549412 3.480270 2.778315 4.109790 4.709899 3.997902 1.770940 0.000000 5.067472 4.319332 5.288421 4.891505 2.338593 4.179212 2.943870 2.067143 3.384915 2.828603 2.202572 1.099030 4.329406 3.128461 2.119400 2.822297 4.170517 4.383421 2.594782 3.090540 0.000000 3.209008 4.784866 3.838924 4.206511 3.252179 3.619316 1.017837 1.650680 4.348167 2.009672 2.468643 2.336051 3.062072 3.110591 3.734976 4.899465 5.977030 5.676930 3.488090 2.870277 2.552778 0.000000 3.933557 6.108624 5.552942 5.067526 4.744817 5.714894 3.257024 0.991328 2.683085 3.554831 2.834913 2.061017 4.379695 4.830959 2.558435 3.718515 4.391494 3.875364 3.791138 2.674609 2.879700 2.330221 0.000000 7.380483 6.220861 7.896567 6.960756 4.644873 6.795654 5.738037 4.010253 3.337609 5.441196 4.276725 3.073325 6.785468 5.627150 2.204946 1.088373 2.274707 3.330282 4.187418 4.831789 2.832944 5.190542 4.351100 0.000000 8.446025 7.970622 9.497766 8.057108 7.002757 8.994338 7.662902 5.568843 3.334048 7.187861 5.708575 4.794148 8.196450 7.688907 3.334246 2.274079 1.087835 2.207736 5.533758 5.778743 5.093369 7.015920 5.414619 2.753523 0.000000 6.841854 7.728715 8.441361 6.768499 7.265351 8.767400 7.065322 5.056152 2.117285 6.500765 4.980827 4.555358 7.043314 7.457277 3.268026 3.355572 2.279568 1.086328 5.001138 4.510863 5.377800 6.418820 4.492955 4.392886 2.787409 0.000000 0.4866365 0.2284886 0.1949175 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= 209 210 210 210 210 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44356 LenC2= 7556 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.91D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1891.24712652992 -1890.60820778770 0.638918742217 -1891.44260444203 -0.834396654335 -1891.57311511327 -0.130510671232 -1891.58768391019 -0.014568796922 -1891.59730211449 -0.009618204297 -1891.59848279805 -0.001180683565 -1891.59870434229 -0.000221544243 -1891.59873380099 -0.000029458693 -1891.59873781629 -0.000004015299 -1891.59885159698 -0.000113780695 -1891.59885219316 -0.000000596180 -1891.59885212326 0.000000069901 -1891.59885236926 -0.000000245996 -1891.59885237508 -0.000000005821 -1891.59885237561 -0.000000000532 -1891.59885237568 -0.000000000072 -1891.59885237571 -0.000000000030 -1891.59885238 18 1.886572950390e+03 -8.124157801863e+03 2.522088971779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50555757e+00 1.25292531e+00 5.32301474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 9 9 9 9 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011056854 0.035269225 -0.013945483 -0.005544145 -0.008091556 0.035982642 0.039001789 -0.002622609 -0.016598740 -0.002667947 0.007135878 0.048991763 -0.020781627 -0.028507206 -0.020339722 0.039507001 -0.011526898 -0.011825180 0.015887686 -0.020253066 -0.010063209 0.002859290 -0.023647850 -0.022979810 0.005675739 0.032761670 -0.016260580 -0.027769727 0.005033488 -0.006654231 0.007401624 0.007103283 0.013943015 -0.015070855 0.004120946 0.017653241 -0.014544668 -0.026233134 0.000340804 -0.000147195 0.025793441 -0.007617493 0.083603077 -0.040511798 -0.004329475 -0.012558254 -0.022744667 0.015927220 -0.024461397 0.010096586 0.005703528 -0.043149923 0.026000506 0.005763085 -0.000679917 -0.000478304 0.005993031 -0.000478072 0.006903817 -0.001649135 0.000091580 -0.003186302 -0.003067962 -0.004713365 0.014972230 -0.008662749 -0.003591873 0.013408008 -0.008946810 0.001811324 -0.003822241 0.000911188 -0.004626052 0.000211727 0.001765308 -0.003997240 0.002814825 -0.000034245 0.083603077 0.019904908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1891.65835312175 -1891.65839221215 -0.000039090403 -1891.65838958753 0.000002624623 -1891.65839335079 -0.000003763262 -1891.65839336640 -0.000000015609 -1891.65839341517 -0.000000048775 -1891.65839341553 -0.000000000361 -1891.65839341568 -0.000000000146 -1891.65839341566 0.000000000023 -1891.65839342 9 1.884924447683e+03 -8.034091183039e+03 2.478451903621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882425. IVT= 156402 IEndB= 156402 NGot= 4160749568 MDV= 3905698836 LenX= 3905698836 LenY= 3905653451 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.731570 -100.731380 -24.317424 -24.317132 -24.317055 -24.314849 -18.860194 -18.813539 -18.782473 -10.141816 -10.141214 -10.040383 -10.007079 -9.988678 -9.983649 -9.949912 -9.940536 -9.938155 -9.210597 -9.210298 -7.036892 -7.036654 -7.022402 -7.022241 -7.022177 -7.021738 -1.182858 -1.178210 -1.125735 -1.123072 -1.046804 -0.985283 -0.960950 -0.813109 -0.804067 -0.769711 -0.759673 -0.732009 -0.686572 -0.639875 -0.623286 -0.579150 -0.574063 -0.543677 -0.531243 -0.526284 -0.516885 -0.514440 -0.505204 -0.478208 -0.472544 -0.466622 -0.451589 -0.435755 -0.428061 -0.413636 -0.401512 -0.393895 -0.387165 -0.386513 -0.384496 -0.381609 -0.374365 -0.366897 -0.362387 -0.359809 -0.351462 -0.347111 -0.336644 -0.307816 -0.299871 -0.297346 -0.296787 -0.296116 -0.280023 -0.272396 -0.256273 -0.237560 -0.075299 -0.073229 -0.069240 -0.016024 -0.000951 0.004986 0.013734 0.027980 0.038418 0.060385 0.068423 0.082145 0.092292 0.097854 0.106352 0.114467 0.121243 0.128889 0.137030 0.141605 0.146537 0.182513 0.188331 0.203642 0.208248 0.222624 0.246294 0.253028 0.258244 0.260193 0.267716 0.283059 0.291196 0.313250 0.318638 0.326283 0.329877 0.333593 0.346071 0.359269 0.371172 0.381704 0.395035 0.400605 0.407539 0.415088 0.427025 0.440112 0.446886 0.480560 0.501273 0.526998 0.551718 0.565951 0.579881 0.588364 0.600692 0.629101 0.635394 0.655491 0.673692 0.676989 0.685340 0.705666 0.727087 0.730013 0.757367 0.772826 0.785356 0.802605 0.822380 0.840412 0.847654 0.852436 0.869473 0.876248 0.888826 0.899935 0.921968 0.935328 0.970407 0.987528 0.992781 1.003817 1.011303 1.058933 1.070559 1.079884 1.083877 1.091180 1.094844 1.117502 1.136918 1.151238 1.174376 1.193156 1.231646 1.273632 1.300258 1.340599 1.407768 1.646683 1.716206 1.747095 1.818969 1.863747 1.982839 2.016005 5.867731 5.870123 5.881255 5.888384 5.894684 5.905270 8.637735 8.734538 22.272636 22.344608 22.395475 22.415429 22.516978 22.549241 22.605683 22.644854 22.692824 41.454946 41.491460 41.546334 52.905764 52.928667 52.972108 52.989319 217.521853 217.626005 137.016806 137.016867 37.166420 37.166812 37.166864 37.166291 29.115827 29.118185 29.116373 15.963796 15.963365 15.959592 15.958651 15.954809 15.956558 15.955331 15.954786 15.955613 21.397867 21.398008 20.478273 20.478327 20.497483 20.497355 20.497704 20.498177 3.385079 3.454711 3.866755 3.897449 2.479922 2.411934 2.599289 2.637780 2.889941 1.922350 1.814576 2.052216 1.869949 2.728151 1.861033 2.230939 1.908839 1.626948 2.111164 2.124650 2.433482 1.814636 2.382185 2.352933 1.831984 2.037750 1.752641 1.576942 1.674432 1.731089 1.933744 1.788847 2.852011 2.540045 2.834121 2.812578 2.161172 3.021234 3.224192 2.451554 2.337114 2.725337 2.731856 2.306846 2.439699 2.509609 2.570242 2.465687 1.599178 2.381720 2.533868 1.363683 2.200588 2.948995 2.966477 1.709454 3.155259 2.826833 1.839599 3.219310 3.538379 2.027402 2.108611 1.546538 1.511568 1.696558 1.265656 1.900095 1.862753 2.023140 2.253001 2.053856 2.098434 1.659193 1.992386 1.751046 2.230752 1.605863 1.535723 1.642547 1.597348 1.897702 2.130035 1.846833 1.723231 1.826892 1.982441 2.073855 1.718606 1.715876 1.830675 1.928923 1.981059 1.984728 2.146968 2.086545 1.902597 1.828025 2.306925 2.010577 2.097317 1.911649 2.234913 2.474553 2.678368 2.351267 2.883952 2.662867 3.130275 2.851604 2.874368 2.629341 2.937836 2.789111 2.929392 3.147960 3.028523 2.684386 2.828867 2.783995 2.752894 3.145495 3.035817 3.060153 3.043325 3.005035 3.194634 3.142298 3.049309 2.955856 3.116999 2.993742 3.255974 3.220299 3.403862 3.082087 3.247425 3.329723 3.267255 3.290524 3.076628 3.242448 3.073495 2.866648 3.147511 3.251136 3.110947 3.534088 3.233833 3.273291 3.139205 2.824044 3.267808 5.022440 5.265720 5.393967 6.244577 6.368560 6.458633 6.453088 16.514308 16.519693 16.519070 16.546263 16.521024 16.556405 34.791977 34.825426 57.402853 57.398076 57.394475 57.399872 57.405211 57.401230 57.396629 57.382701 57.387111 105.847594 105.843873 105.845118 135.440005 135.436966 135.435581 135.434924 561.746163 561.860059 1.884924447683D+03 PT3647.900S Thu May 4 18:10:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F F F F O O O C C C C C C C C C H H H H H H H H 0.102048 0.107424 -0.071965 -0.092883 -0.081938 -0.078034 -0.364929 -0.377062 -0.200452 0.233850 -0.593206 -0.202270 -0.092703 -0.049845 0.413295 -0.458855 -0.269930 -0.210419 0.281211 0.248709 0.290321 0.341736 0.327737 0.273472 0.262997 0.261692 0.00000 -24.31485 -18.86019 -18.81354 -18.78247 -10.14182 -10.14121 -10.04038 -10.00708 -9.98868 -9.98365 -9.94991 -9.94054 -9.93816 -9.21060 -9.21030 -7.03689 -7.03665 -7.02240 -7.02224 -7.02218 -7.02174 -1.18286 -1.17821 -1.12574 -1.12307 -1.04680 -0.98528 -0.96095 -0.81311 -0.80407 -0.76971 -0.75967 -0.73201 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|26 H 1S|2S 0.74387 1.22397 0.97483 1.01081 1.09941 0.89460 1.80186 1.79046 1.79445 0.22729 0.22836 0.22792 0.91270 0.76604 0.81793 0.94685 0.71365 0.77650 0.74387 1.22396 0.97497 1.01048 1.10192 0.89283 1.80259 1.80309 1.78104 0.22714 0.22697 0.22927 0.92292 0.93074 0.64380 0.95870 0.95557 0.52823 1.13104 0.86121 1.03364 0.90913 1.09359 1.40523 1.40684 0.30500 0.47091 0.48195 1.13104 0.86123 1.03098 0.91364 1.40254 1.37207 1.12999 0.49182 0.45743 0.33100 1.13103 0.86125 1.02991 0.91310 1.27847 1.22417 1.40375 0.42986 0.39179 0.47533 1.13104 0.86120 1.03420 0.90925 1.15998 1.38104 1.36459 0.34292 0.46754 0.43877 1.13231 0.85943 0.94155 0.93079 1.19043 1.30730 0.95239 0.37569 0.49695 0.22688 1.13234 0.85951 0.94049 0.92342 1.26441 1.12306 1.05133 0.49487 0.33837 0.34851 1.13239 0.85927 0.95521 0.90016 1.09008 1.13113 1.19783 0.26201 0.29433 0.43536 1.17447 0.81393 0.74035 0.48543 0.90293 0.83483 0.76891 0.02774 -0.00536 -0.00898 1.17424 0.81414 0.71876 0.67416 0.81942 0.93636 0.92598 0.03152 0.19673 0.23088 1.17442 0.81392 0.73675 0.64215 0.89412 0.96311 0.70043 0.06310 0.24413 0.01833 1.17496 0.81359 0.77731 0.66329 0.73709 0.84960 0.70234 0.10249 0.09985 0.10377 1.17495 0.81365 0.78375 0.58080 0.68951 0.81361 0.78738 0.08279 0.12292 0.10520 1.17441 0.81399 0.76810 0.32250 0.92949 0.72514 0.88496 -0.11757 -0.10270 0.20773 1.17435 0.81416 0.74997 0.56045 0.87357 0.95420 0.80339 0.06662 0.20392 0.22381 1.17437 0.81424 0.75571 0.48204 0.92758 0.88545 0.81352 0.16926 -0.02458 0.24889 1.17448 0.81414 0.77544 0.46110 0.72046 0.98696 0.82854 0.06435 0.12444 0.21332 0.50481 0.21893 0.50605 0.21609 0.51077 0.17340 0.44592 0.16494 0.47660 0.14796 0.50959 0.22041 0.50900 0.22926 0.50893 0.22455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F F F F O O O C C C C C C C C C H H H H H H H H 0.048499 0.041915 -0.098540 -0.121747 -0.138659 -0.090540 -0.413702 -0.476311 -0.257775 0.265744 -0.522188 -0.250466 -0.024276 0.045430 0.393962 -0.424432 -0.246482 -0.163227 0.276263 0.277859 0.315828 0.389145 0.375439 0.269998 0.261742 0.266520 0.00000 -2.85668581e+00 4.22360394e-01 2.79381891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2610 1.0735 0.7101 7.3742 -112.4234 -116.4793 -120.0556 -0.8902 -0.7857 -3.6795 3.8961 -0.1599 -3.7362 -0.8902 -0.7857 -3.6795 -202.7686 -53.3954 -31.0983 -57.4297 -11.9246 16.4581 -28.5849 -9.5233 -16.0124 -0.3800 -4140.3474 -1396.4233 -971.3968 -92.5641 -187.8108 -56.6602 164.0538 -41.8301 140.3138 -928.4886 -954.9618 -395.9091 57.2557 -35.1902 -33.5243 0 -1891.6583934 6.069E-9 9.977E-5 2.8966263,-0.1188464,-2.7777799,-0.6618426,-0.5841402,-2.7355893 C01 [X(C9H8Cl2F4O3)] -2.8566858 0.4223604 0.2793819 @ 0.000045755 0.000090846 -0.000063336 -0.000025332 -0.000057579 0.000065349 -0.000101878 0.000098588 0.000007565 0.000107158 0.000024870 -0.000121065 -0.000042871 -0.000079548 -0.000002479 -0.000118500 0.000011478 0.000026093 0.000292461 -0.000061199 0.000348197 -0.000042602 0.000034070 0.000052923 -0.000030658 0.000117068 -0.000025210 -0.000010989 0.000004169 -0.000205172 -0.000007424 -0.000154983 0.000138260 -0.000141732 -0.000002849 -0.000075753 0.000005012 -0.000124650 0.000215178 0.000146469 0.000051957 -0.000058263 0.000182792 -0.000105441 0.000063970 -0.000030660 0.000036969 -0.000018679 -0.000025387 0.000019214 -0.000041460 0.000042333 -0.000025128 0.000019367 0.000037566 -0.000032793 -0.000120357 -0.000026237 0.000144954 -0.000137180 0.000064572 0.000008236 0.000010482 -0.000341595 0.000023080 -0.000104020 0.000042752 -0.000035492 -0.000003915 -0.000012069 0.000016101 0.000036170 -0.000009717 -0.000000064 -0.000004043 0.000000782 -0.000001873 -0.000002623 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036967 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8Cl2F4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.9941127999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30714.inp" -scrdir="/scratch/" chk=000036967-Freq.chk nprocshared=8 mem=31GB #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 000036967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 19 19 19 19 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000103 0.055940 0.019202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.368498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.0563529419 212 488 212 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130691 0.000000 2.660963 3.512424 0.000000 2.653751 3.058569 2.263718 0.000000 5.255820 2.652230 4.257832 4.388022 0.000000 4.663423 2.659056 2.739225 3.919311 2.258732 0.000000 3.009153 4.109486 2.967970 3.691404 2.841820 2.688582 0.000000 4.034542 5.519137 5.185377 4.920793 3.876291 4.943514 2.591202 0.000000 5.162512 5.982460 6.561081 5.155068 5.273019 6.718138 4.971483 3.072349 0.000000 2.832549 2.913130 2.478724 2.482179 2.431995 2.474463 1.438020 3.009174 4.460156 0.000000 3.346968 3.370225 3.796082 2.821122 2.866124 3.820574 2.531763 2.485460 2.966114 1.563981 0.000000 4.357384 4.469249 5.043665 4.359108 3.026742 4.537972 2.871451 1.510636 2.468056 2.603198 1.550168 0.000000 1.868334 3.302029 1.401727 1.420538 3.829198 3.101613 2.432716 4.114565 5.187032 1.573881 2.547586 3.886109 0.000000 4.247287 1.872863 2.886487 3.185088 1.424956 1.395131 2.377076 4.102318 5.449098 1.577303 2.577868 3.391983 2.603027 0.000000 5.355382 5.352427 6.298395 5.198769 4.173953 5.897817 4.339943 2.473343 1.420228 3.929543 2.532604 1.489464 5.032457 4.646771 0.000000 6.734610 6.120122 7.529907 6.402702 4.816961 6.811697 5.501273 3.586024 2.286673 5.114894 3.766308 2.651742 6.309506 5.562383 1.383628 0.000000 7.364203 7.109217 8.447788 7.047917 6.136886 8.042131 6.620901 4.550752 2.284288 6.146140 4.659865 3.762440 7.137364 6.737661 2.281855 1.448653 0.000000 6.521056 7.011359 7.912079 6.373096 6.327609 7.960540 6.326269 4.282264 1.406482 5.795754 4.263986 3.651686 6.536635 6.648992 2.264795 2.276637 1.383395 0.000000 4.128126 2.791332 4.166381 2.833919 2.853442 4.000153 3.409832 3.445681 3.193848 2.196234 1.104029 2.182926 3.018067 2.626455 2.745049 3.732591 4.563984 4.282236 0.000000 2.811567 4.099220 3.940874 2.635412 3.950761 4.623892 3.048748 2.717085 2.652306 2.193106 1.104332 2.164746 2.549412 3.480271 2.778315 4.109789 4.709899 3.997902 1.770939 0.000000 5.067472 4.319333 5.288420 4.891505 2.338594 4.179212 2.943869 2.067143 3.384916 2.828603 2.202572 1.099030 4.329406 3.128461 2.119400 2.822297 4.170518 4.383422 2.594782 3.090540 0.000000 3.209008 4.784866 3.838923 4.206511 3.252180 3.619315 1.017838 1.650680 4.348167 2.009673 2.468643 2.336052 3.062073 3.110591 3.734976 4.899465 5.977030 5.676930 3.488090 2.870278 2.552777 0.000000 3.933558 6.108625 5.552942 5.067526 4.744817 5.714894 3.257025 0.991328 2.683085 3.554832 2.834913 2.061017 4.379696 4.830960 2.558435 3.718515 4.391494 3.875364 3.791138 2.674610 2.879700 2.330221 0.000000 7.380484 6.220862 7.896567 6.960756 4.644874 6.795655 5.738038 4.010253 3.337610 5.441196 4.276725 3.073325 6.785469 5.627151 2.204946 1.088374 2.274707 3.330282 4.187418 4.831789 2.832945 5.190542 4.351100 0.000000 8.446024 7.970623 9.497765 8.057108 7.002758 8.994338 7.662903 5.568843 3.334047 7.187861 5.708575 4.794147 8.196451 7.688908 3.334245 2.274079 1.087835 2.207736 5.533758 5.778742 5.093369 7.015921 5.414619 2.753523 0.000000 6.841854 7.728715 8.441361 6.768499 7.265351 8.767399 7.065323 5.056152 2.117285 6.500765 4.980827 4.555357 7.043314 7.457277 3.268026 3.355571 2.279568 1.086328 5.001138 4.510862 5.377800 6.418820 4.492955 4.392886 2.787409 0.000000 C9H8Cl2F4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.9941127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,3,4,5,6,8,7,9/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClFFFFOOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s7;s10;s8s11;s1s3s4s10;s2s5s6s10;s9s12;s15;s16;s9s17;s11;s11;s12;s7;s8;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4866364 0.2284886 0.1949175 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= 8778 NPrTT= 44356 LenC2= 7556 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.91D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1891.32744476125 -1890.48053451815 0.846910243096 -1891.19050651645 -0.709971998304 -1891.60151124619 -0.411004729735 -1891.64056706216 -0.039055815967 -1891.65306312967 -0.012496067513 -1891.65818746941 -0.005124339742 -1891.65867431624 -0.000486846827 -1891.65870065442 -0.000026338180 -1891.65870682976 -0.000006175341 -1891.65839387533 0.000312954432 -1891.65839409898 -0.000000223651 -1891.65839404348 0.000000055499 -1891.65839446547 -0.000000421990 -1891.65839447392 -0.000000008451 -1891.65839447442 -0.000000000502 -1891.65839447461 -0.000000000190 -1891.65839447459 0.000000000020 -1891.65839447 18 1.884924511472e+03 -8.034091461678e+03 2.478452202789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882769. IVT= 156746 IEndB= 156746 NGot= 4160749568 MDV= 3905698492 LenX= 3905698492 LenY= 3905653107 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749092 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734050. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.29D-14 1.23D-09 XBig12= 1.68D+02 6.70D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.29D-14 1.23D-09 XBig12= 5.98D+01 1.30D+00. 78 vectors produced by pass 2 Test12= 1.29D-14 1.23D-09 XBig12= 4.95D-01 7.06D-02. 78 vectors produced by pass 3 Test12= 1.29D-14 1.23D-09 XBig12= 5.29D-04 2.45D-03. 72 vectors produced by pass 4 Test12= 1.29D-14 1.23D-09 XBig12= 2.37D-07 5.51D-05. 12 vectors produced by pass 5 Test12= 1.29D-14 1.23D-09 XBig12= 2.82D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.23D-09 XBig12= 5.73D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.211 -1.129 121.268 -9.695 2.217 105.137 220.854 -4.486 224.408 -22.949 2.672 205.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1196.400S Thu May 4 18:13:39 2017 -100.73159 -100.73136 -24.31743 -24.31714 -24.31704 -24.31484 -18.86019 -18.81355 -18.78244 -10.14183 -10.14122 -10.04037 -10.00708 -9.98866 -9.98364 -9.94991 -9.94052 -9.93815 -9.21062 -9.21028 -7.03691 -7.03664 -7.02242 -7.02222 -7.02220 -7.02172 -1.18286 -1.17821 -1.12574 -1.12307 -1.04680 -0.98528 -0.96094 -0.81312 -0.80407 -0.76971 -0.75967 -0.73200 -0.68657 -0.63987 -0.62328 -0.57915 -0.57406 -0.54367 -0.53124 -0.52628 -0.51688 -0.51444 -0.50521 -0.47821 -0.47254 -0.46662 -0.45159 -0.43575 -0.42806 -0.41363 -0.40151 -0.39389 -0.38717 -0.38651 -0.38450 -0.38161 -0.37436 -0.36690 -0.36239 -0.35981 -0.35146 -0.34711 -0.33664 -0.30782 -0.29986 -0.29734 -0.29678 -0.29612 -0.28002 -0.27240 -0.25625 -0.23755 -0.07529 -0.07323 -0.06925 -0.01602 -0.00097 0.00499 0.01373 0.02797 0.03841 0.06039 0.06843 0.08216 0.09229 0.09785 0.10636 0.11447 0.12125 0.12890 0.13703 0.14161 0.14654 0.18254 0.18834 0.20364 0.20826 0.22263 0.24629 0.25307 0.25825 0.26019 0.26771 0.28306 0.29122 0.31324 0.31857 0.32626 0.32981 0.33360 0.34609 0.35928 0.37115 0.38170 0.39506 0.40059 0.40750 0.41508 0.42706 0.44010 0.44692 0.48054 0.50125 0.52709 0.55170 0.56596 0.57987 0.58836 0.60071 0.62911 0.63534 0.65548 0.67371 0.67697 0.68524 0.70562 0.72707 0.73007 0.75736 0.77285 0.78535 0.80260 0.82237 0.84040 0.84765 0.85244 0.86945 0.87625 0.88883 0.89994 0.92196 0.93532 0.97041 0.98752 0.99280 1.00382 1.01132 1.05892 1.07055 1.07986 1.08388 1.09118 1.09483 1.11750 1.13693 1.15124 1.17438 1.19321 1.23165 1.27364 1.30024 1.34062 1.40775 1.64669 1.71621 1.74709 1.81899 1.86374 1.98284 2.01601 5.86761 5.87010 5.88124 5.88836 5.89470 5.90527 8.63772 8.73453 22.27263 22.34461 22.39547 22.41543 22.51698 22.54925 22.60569 22.64486 22.69283 41.45493 41.49146 41.54636 52.90576 52.92867 52.97211 52.98932 217.52185 217.62600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl F F F F O O O C C C C C C C C C H H H H H H H H 0.048490 0.042141 -0.098504 -0.121665 -0.138649 -0.090532 -0.413799 -0.476322 -0.257805 0.265770 -0.521959 -0.250556 -0.024314 0.045041 0.394216 -0.424530 -0.246489 -0.163249 0.276229 0.277856 0.315780 0.389150 0.375449 0.269997 0.261742 0.266512 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 F F F F O O O C C C C C C C C C 0.048490 0.042141 -0.098504 -0.121665 -0.138649 -0.090532 -0.024649 -0.100873 -0.257805 0.265770 0.032126 0.065224 -0.024314 0.045041 0.394216 -0.154533 0.015253 0.103264 0.00000 2.83848411e+00 2.06090874e-01 -5.62673739e-01 1.44210615e+02 -1.12922397e+00 1.21267878e+02 -9.69533921e+00 2.21692812e+00 1.05137493e+02 -7.6253 -3.7215 0.0018 0.0022 0.0022 8.0542 22.3549 38.2384 44.6608 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 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