Gaussian 09 GINC-KIMIK2022 CBGUSER 000086358 EM64L-G09RevD.01 13-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 309.9617999999998 0 1 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7331.inp" -scrdir="/scratch/" chk=000086358.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 000086358 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 15 15 15 16 16 17 17 10 11 13 18 6 7 19 20 8 10 11 12 9 21 13 15 14 16 17 22 14 23 24 25 26 18 27 18 28 1.7259 1.726 1.7261 1.7211 1.5141 1.4946 1.0949 1.0945 1.3858 1.3848 1.395 1.3949 1.3948 1.0867 1.395 1.4947 1.3949 1.395 1.3947 1.0868 1.3949 1.0881 1.0956 1.095 1.0949 1.3949 1.088 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 6 6 6 7 7 19 5 5 8 5 5 11 6 6 9 8 8 13 1 1 6 2 2 7 7 7 17 3 3 9 10 10 13 9 9 9 24 24 25 11 11 18 12 12 18 4 4 16 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 10 10 11 12 12 9 21 21 13 15 15 6 14 14 7 16 16 17 22 22 9 14 14 13 23 23 24 25 26 25 26 26 18 27 27 18 28 28 16 17 17 113.8265 105.954 113.4324 113.7598 106.4143 103.0872 117.6313 120.96 121.4087 121.6567 118.3399 120.0034 119.2812 120.6537 120.0621 120.0025 118.3728 121.6246 121.975 118.7185 119.3064 121.2832 118.7256 119.9912 119.9987 121.1563 118.8428 121.2572 118.7404 120.0023 119.9989 120.0006 120.0006 111.8992 110.5689 110.5668 107.1066 107.0725 109.4953 119.998 120.092 119.9101 120.0077 119.2002 120.792 120.0296 119.9694 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 7 7 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 6 6 21 21 8 8 15 15 8 8 8 13 13 13 1 1 6 6 2 2 7 7 7 7 22 22 3 3 9 9 11 11 27 27 12 12 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 18 8 10 8 10 8 10 11 12 11 12 11 12 9 21 9 21 1 14 1 14 2 16 2 16 17 22 17 22 13 15 13 15 3 14 3 14 24 25 26 24 25 26 13 23 13 23 18 27 18 27 18 28 18 28 10 23 10 23 4 17 4 17 4 16 4 16 59.9951 -120.0729 -65.7605 114.1714 -178.1298 1.8022 -119.9865 60.0002 1.5271 -178.4862 114.3321 -65.6812 179.9179 0.5411 -0.0137 -179.3905 0.1701 -179.9164 -179.9006 0.013 0.0101 -179.9978 -179.9765 0.0156 -179.9976 0.5372 -0.0106 -179.4758 0.0096 -179.9117 179.3902 -0.5311 179.9815 -0.005 -0.0999 179.9137 -0.2287 119.0764 -119.4893 179.8514 -60.8435 60.5908 179.9083 -0.0585 -0.0081 -179.9749 179.9832 -0.0054 -0.0091 -179.9978 -0.0009 -179.8832 179.4766 -0.4057 -179.9826 -0.0158 0.0042 179.971 -179.9961 -0.0024 -0.0074 179.9862 -179.9989 0.0074 -0.1185 179.8878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50490 LenC2= 8793 LenP2D= 27345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.79D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00278 0.00712 0.01551 0.01589 0.01616 0.01893 0.02080 0.02122 0.02142 0.02154 0.02156 0.02156 0.02158 0.02160 0.02163 0.02184 0.02236 0.02247 0.02332 0.02642 0.05089 0.05541 0.06970 0.07225 0.09987 0.11408 0.12907 0.15653 0.15885 0.15971 0.15994 0.15999 0.16010 0.16020 0.16113 0.19032 0.20326 0.22311 0.22621 0.23565 0.24063 0.24649 0.24777 0.24974 0.24998 0.25105 0.25769 0.26223 0.26954 0.31231 0.32121 0.32870 0.32965 0.33284 0.33625 0.34187 0.34240 0.34252 0.34282 0.34917 0.35033 0.35075 0.35145 0.35205 0.37211 0.41756 0.42454 0.43036 0.43599 0.44730 0.45660 0.45905 0.46443 0.46550 0.46858 0.48683 0.50368 RFO step: Lambda=-4.80319557D-09. 1 2 0.00074387 0.00000021 0.00000016 0.00000002 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 R27 R28 R29 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 A46 A47 A48 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 D65 D66 3.46714 3.46710 3.45072 3.43987 2.88671 2.88656 2.08472 2.08512 2.68362 2.67089 2.67378 2.68651 2.67556 2.07184 2.67737 2.85987 2.66113 2.66443 2.66439 2.07029 2.65608 2.06416 2.08294 2.08888 2.08886 2.65790 2.06419 2.66149 2.06594 1.96647 1.90099 1.90858 1.91099 1.89902 1.87563 2.09249 2.15736 2.03330 2.16019 2.09204 2.03092 2.15812 2.05930 2.06576 2.03039 2.11801 2.13479 2.10502 2.03799 2.14018 2.09915 2.03196 2.15207 2.13471 2.06714 2.08134 2.08646 2.05356 2.14316 2.06121 2.11099 2.11098 1.93651 1.94087 1.94073 1.89166 1.89096 1.86045 2.05519 2.11175 2.11624 2.06860 2.10983 2.10476 2.07235 2.08595 2.12488 1.32372 -1.80902 -0.80030 2.35015 -2.84534 0.30511 -1.82666 1.30628 0.29167 -2.85857 2.33695 -0.81329 -3.13271 0.00871 0.00064 -3.14112 -0.00631 3.13452 -3.13932 0.00151 -0.00339 3.13657 -3.13661 0.00335 -3.13479 0.00694 -0.00122 3.14051 -0.00178 -3.14126 3.13999 0.00051 -3.13941 0.00086 0.00004 3.14032 -0.00377 2.10314 -2.10971 3.14006 -1.03622 1.03412 3.13850 -0.00303 -0.00236 3.13930 3.13671 -0.00493 -0.00332 3.13823 -0.00079 -3.14027 3.14066 0.00118 3.14141 -0.00025 0.00111 -3.14055 3.14150 0.00109 -0.00004 -3.14046 -3.13953 0.00087 -0.00004 3.14036 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00003 0.00006 -0.00007 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00072 0.00073 0.00071 0.00071 0.00067 0.00068 -0.00001 -0.00003 0.00003 0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00006 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00006 0.00012 0.00009 0.00015 0.00010 0.00016 -0.00044 -0.00042 -0.00046 -0.00044 -0.00045 -0.00043 0.00007 0.00000 0.00001 -0.00006 -0.00002 -0.00005 0.00005 0.00001 0.00001 0.00006 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00012 0.00006 -0.00005 -0.00006 0.00000 0.00005 0.00011 0.00072 0.00076 0.00075 0.00060 0.00065 0.00064 -0.00006 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00006 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 0.00007 0.00004 0.00002 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00078 0.00085 0.00079 0.00087 0.00077 0.00084 -0.00045 -0.00044 -0.00043 -0.00042 -0.00041 -0.00041 0.00006 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00006 0.00003 -0.00004 0.00004 -0.00005 0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00008 0.00002 -0.00004 -0.00002 0.00002 0.00005 0.00008 0.00069 0.00073 0.00069 0.00062 0.00067 0.00062 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00006 -0.00007 -0.00004 -0.00002 -0.00005 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 3.46714 3.46708 3.45074 3.43990 2.88670 2.88658 2.08473 2.08512 2.68361 2.67090 2.67377 2.68654 2.67557 2.07184 2.67737 2.85988 2.66113 2.66444 2.66438 2.07029 2.65609 2.06417 2.08294 2.08888 2.08887 2.65789 2.06420 2.66149 2.06595 1.96647 1.90103 1.90855 1.91096 1.89903 1.87565 2.09253 2.15731 2.03331 2.16017 2.09204 2.03095 2.15812 2.05929 2.06578 2.03039 2.11801 2.13479 2.10501 2.03800 2.14018 2.09914 2.03199 2.15205 2.13469 2.06710 2.08139 2.08646 2.05355 2.14317 2.06120 2.11099 2.11099 1.93652 1.94087 1.94071 1.89169 1.89096 1.86042 2.05520 2.11175 2.11624 2.06859 2.10986 2.10474 2.07234 2.08595 2.12489 1.32450 -1.80817 -0.79950 2.35101 -2.84457 0.30595 -1.82711 1.30584 0.29125 -2.85899 2.33653 -0.81370 -3.13265 0.00874 0.00063 -3.14116 -0.00631 3.13448 -3.13926 0.00153 -0.00343 3.13662 -3.13666 0.00339 -3.13479 0.00696 -0.00122 3.14053 -0.00179 -3.14133 3.14001 0.00046 -3.13943 0.00088 0.00009 3.14040 -0.00309 2.10387 -2.10902 3.14068 -1.03555 1.03475 3.13844 -0.00306 -0.00238 3.13930 3.13673 -0.00491 -0.00337 3.13816 -0.00083 -3.14029 3.14061 0.00114 3.14145 -0.00024 0.00111 -3.14057 3.14153 0.00112 -0.00001 -3.14042 -3.13951 0.00089 -0.00004 3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.002714 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.442793e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 15 15 15 16 16 17 17 10 11 13 18 6 7 19 20 8 10 11 12 9 21 13 15 14 16 17 22 14 23 24 25 26 18 27 18 28 1.8347 1.8347 1.826 1.8203 1.5276 1.5275 1.1032 1.1034 1.4201 1.4134 1.4149 1.4216 1.4158 1.0964 1.4168 1.5134 1.4082 1.41 1.4099 1.0955 1.4055 1.0923 1.1022 1.1054 1.1054 1.4065 1.0923 1.4084 1.0933 -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 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 A46 A47 A48 6 6 6 7 7 19 5 5 8 5 5 11 6 6 9 8 8 13 1 1 6 2 2 7 7 7 17 3 3 9 10 10 13 9 9 9 24 24 25 11 11 18 12 12 18 4 4 16 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 10 10 11 12 12 9 21 21 13 15 15 6 14 14 7 16 16 17 22 22 9 14 14 13 23 23 24 25 26 25 26 26 18 27 27 18 28 28 16 17 17 112.6706 108.9189 109.3536 109.4918 108.8058 107.4657 119.8908 123.6078 116.4996 123.7698 119.8652 116.3633 123.6513 117.9893 118.3594 116.3328 121.3529 122.3143 120.6088 116.768 122.6232 120.2727 116.4227 123.3045 122.3096 118.4382 119.2522 119.5454 117.6604 122.7941 118.0988 120.9508 120.9504 110.9539 111.2034 111.1958 108.3839 108.344 106.5957 117.7539 120.9946 121.2515 118.5218 120.8842 120.5939 118.7372 119.5161 121.7466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 7 7 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 6 6 21 21 8 8 15 15 8 8 8 13 13 13 1 1 6 6 2 2 7 7 7 7 22 22 3 3 9 9 11 11 27 27 12 12 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 8 10 8 10 8 10 11 12 11 12 11 12 9 21 9 21 1 14 1 14 2 16 2 16 17 22 17 22 13 15 13 15 3 14 3 14 24 25 26 24 25 26 13 23 13 23 18 27 18 27 18 28 18 28 10 23 10 23 4 17 4 17 4 16 4 75.8434 -103.6494 -45.8536 134.6536 -163.0258 17.4815 -104.6602 74.8444 16.7117 -163.7838 133.8971 -46.5983 -179.491 0.4991 0.0369 -179.9729 -0.3614 179.5949 -179.87 0.0863 -0.1941 179.7125 -179.7146 0.192 -179.6105 0.3974 -0.0701 179.9378 -0.1017 -179.9807 179.9082 0.0292 -179.8752 0.0493 0.0025 179.927 -0.2161 120.5008 -120.8774 179.9122 -59.3708 59.251 179.8226 -0.1733 -0.1353 179.8688 179.72 -0.2826 -0.19 179.8074 -0.0455 -179.9245 179.9465 0.0675 179.9897 -0.0144 0.0638 -179.9402 179.9949 0.0624 -0.0025 -179.935 -179.8819 0.0501 -0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.123712 0.000000 5.366554 8.193454 0.000000 8.176945 5.382397 10.007768 0.000000 3.082105 3.082359 6.009869 6.004928 0.000000 2.725351 4.162733 4.496001 6.746323 1.514108 0.000000 4.146856 2.725022 6.744946 4.510790 1.494618 2.520869 0.000000 4.016356 4.193127 4.016191 6.773894 2.481749 1.385767 3.052636 0.000000 4.515464 5.526343 2.724754 7.767966 3.770593 2.399291 4.360013 1.394815 0.000000 1.725880 5.456430 3.993305 7.700014 2.523381 1.384792 3.594041 2.416221 2.789851 0.000000 5.456470 1.726034 7.713771 4.000528 2.523560 3.609550 1.394982 3.788897 5.127972 4.838557 0.000000 4.192904 4.016462 6.781546 3.999743 2.481767 3.064247 1.394943 3.631535 4.701416 3.789947 2.416188 0.000000 3.992864 6.566198 1.726142 8.618065 4.283814 2.770120 5.065049 2.416043 1.394956 2.416003 6.065834 5.210455 0.000000 2.690314 6.536890 2.690900 8.587540 3.798181 2.398795 4.754847 2.789925 2.416132 1.394856 5.945770 4.824864 1.394920 0.000000 6.009896 6.074944 3.081030 8.174813 4.960844 3.756850 5.328517 2.482112 1.494652 4.284112 5.818425 5.693424 2.523173 3.798205 0.000000 6.537052 2.690689 8.602799 2.703792 3.798459 4.768499 2.416113 4.823292 6.056278 5.945856 1.395028 2.789854 7.030659 6.983383 6.583349 0.000000 5.526093 4.515575 7.777601 2.703041 3.770517 4.369962 2.415844 4.700369 5.699324 5.128576 2.789805 1.394651 6.307220 6.057339 6.472853 2.416025 0.000000 6.566172 3.993131 8.631454 1.721073 4.283926 5.076607 2.789717 5.208896 6.306439 6.066128 2.416083 2.415932 7.136033 7.031116 6.882009 1.394852 1.394919 0.000000 3.731300 2.552080 6.390991 6.543599 1.094874 2.098236 2.179740 2.755859 4.056373 3.151196 2.674461 3.423523 4.695950 4.334726 5.108181 4.064991 4.592271 4.846821 0.000000 2.546192 3.734701 6.536984 6.391921 1.094463 2.192794 2.087157 3.420348 4.588160 2.668256 3.157662 2.762149 4.841322 4.058654 5.891395 4.342594 4.063814 4.704192 1.714430 0.000000 4.878654 3.461597 4.879649 6.271887 2.673153 2.153336 2.893491 1.086705 2.155234 3.400583 3.225619 3.676027 3.401245 3.876596 2.675824 4.192838 4.548144 4.766558 2.724265 3.747431 0.000000 3.479860 4.891357 6.285635 4.845108 2.694449 2.922282 2.166944 3.692533 4.563300 3.246738 3.408684 1.086784 4.782418 4.210779 5.707924 3.876453 2.142080 3.392847 3.769643 2.750059 4.037078 0.000000 2.826545 7.533912 2.827280 9.424797 4.676591 3.386642 5.657798 3.878030 3.402239 2.155776 6.910865 5.606475 2.155834 1.088105 4.676469 7.932981 6.826500 7.896326 5.232315 4.749185 4.964699 4.852368 0.000000 6.484526 5.443592 4.172298 7.638686 4.896236 3.958558 5.074200 2.574758 2.157762 4.784797 5.308198 5.567465 3.435276 4.573881 1.095628 5.988253 6.218958 6.411567 4.931354 5.923836 2.298096 5.789361 5.541971 0.000000 6.482652 6.685446 3.013718 9.209911 5.625373 4.390970 6.175292 3.200453 2.140815 4.787585 6.641733 6.647603 2.844598 4.154606 1.095020 7.493435 7.498335 7.887163 5.628071 6.516139 3.422191 6.633494 4.921180 1.762179 0.000000 6.483549 6.827638 3.008586 8.222907 5.629444 4.393470 5.827237 3.202829 2.140717 4.788890 6.360743 5.954918 2.842873 4.154222 1.094925 6.961982 6.593029 7.069194 5.929600 6.528952 3.430704 5.898263 4.919938 1.761716 1.788349 0.000000 7.534716 2.828598 9.442687 2.851634 4.677769 5.672135 3.402797 5.605521 6.825760 6.911442 2.156842 3.877883 7.896111 7.933293 7.199248 1.088031 3.401460 2.154747 4.757012 5.240802 4.836694 4.964459 8.913276 6.479426 8.065198 7.600455 0.000000 5.906627 5.602541 8.057920 2.865802 4.627326 5.057320 3.395473 5.407757 6.245733 5.613035 3.876708 2.146097 6.709905 6.424310 7.012154 3.406342 1.086980 2.163268 5.537016 4.814948 5.371847 2.449233 7.083655 6.850848 8.066311 6.984555 4.306223 0.000000 0.4183185 0.1375343 0.1323121 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|27 H 1S|2S|28 H 1S|2S 0.74381 1.22404 0.97456 1.00925 1.08925 0.92019 1.80304 1.78357 1.80235 0.22695 0.22829 0.22733 0.93079 0.68585 0.91861 0.93702 0.54046 0.94710 0.74381 1.22404 0.97458 1.00925 1.08950 0.92316 1.80318 1.80242 1.78332 0.22697 0.22728 0.22829 0.93233 0.91999 0.68291 0.94456 0.94623 0.53491 0.74381 1.22405 0.97442 1.00968 1.08918 0.91872 1.78801 1.80076 1.80011 0.22806 0.22692 0.22758 0.74114 0.90427 0.88958 0.63325 0.87894 0.90656 0.74381 1.22405 0.97434 1.00994 1.08838 0.92247 1.78996 1.79970 1.79930 0.22792 0.22757 0.22712 0.76565 0.88473 0.88506 0.67104 0.89519 0.85696 1.17411 0.81409 0.71504 0.72568 0.86077 0.93834 0.93817 0.06892 0.25935 0.26174 1.17432 0.81386 0.75612 0.30758 0.88536 0.92569 0.80818 -0.12823 -0.37289 0.08221 1.17432 0.81390 0.75648 0.31362 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0.51237 0.21424 0.51530 0.25308 0.51032 0.24502 0.51031 0.24485 0.51189 0.21418 0.51563 0.22694 0.2614 -0.4948 -0.1129 0.5709 -141.2347 -130.2068 -130.7719 -1.4335 0.2417 3.3344 -7.1636 3.8644 3.2992 -1.4335 0.2417 3.3344 13.4410 -16.9442 9.7892 8.5928 2.6534 -14.2691 1.4338 2.7018 -4.7460 -0.4181 -7757.6477 -1745.9999 -1350.6535 -35.0141 11.9883 -131.7163 22.0176 -100.6173 25.6255 -1543.0528 -1497.3431 -520.0289 57.2912 -13.8131 -36.6372 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 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.391641 0.000000 5.523119 7.953126 0.000000 7.922099 5.533846 10.237535 0.000000 3.207816 3.204384 6.185506 6.189836 0.000000 2.829242 4.051121 4.658302 6.912018 1.527582 0.000000 4.038918 2.825851 6.907639 4.662806 1.527501 2.542732 0.000000 4.124331 3.893471 4.103681 7.217619 2.551938 1.420110 3.260192 0.000000 4.670411 5.165298 2.809500 8.178028 3.880923 2.499937 4.555094 1.415844 0.000000 1.834734 5.442602 4.084508 7.663038 2.592529 1.413372 3.543641 2.409456 2.836630 0.000000 5.435412 1.834712 7.678438 4.089122 2.595752 3.554640 1.414904 3.812069 5.103451 4.751217 0.000000 3.864972 4.122783 7.194235 4.103620 2.552845 3.251802 1.421639 4.132287 5.223369 3.786458 2.410281 0.000000 4.083227 6.289213 1.826044 8.785916 4.359571 2.832609 5.133337 2.406572 1.416805 2.413101 5.961065 5.519991 0.000000 2.770665 6.435506 2.773612 8.577266 3.892543 2.475217 4.754672 2.807481 2.477904 1.408211 5.846774 4.934298 1.405536 0.000000 6.183767 5.616601 3.141541 8.813198 5.100790 3.881315 5.622163 2.554343 1.513379 4.349963 5.861329 6.379350 2.567106 3.869983 0.000000 6.431410 2.767020 8.597742 2.784537 3.901788 4.770475 2.486109 4.964788 6.131181 5.851199 1.409956 2.822005 6.969836 6.878907 6.769321 0.000000 5.139421 4.638344 8.154784 2.796998 3.866650 4.538783 2.480255 5.213939 6.228111 5.077229 2.804577 1.409933 6.583786 6.100993 7.226471 2.458942 0.000000 6.278567 4.079364 8.792698 1.820302 4.369556 5.144502 2.842518 5.543476 6.609663 5.958413 2.411054 2.422366 7.221273 6.962000 7.383351 1.406500 1.408398 0.000000 4.089500 2.639136 6.616454 6.660532 1.103186 2.154835 2.162135 2.745662 4.120574 3.364132 2.704713 3.441215 4.819392 4.553271 5.146439 4.106799 4.630096 4.868852 0.000000 2.643569 4.079866 6.652002 6.616630 1.103396 2.160590 2.153458 3.437499 4.646513 2.700054 3.362314 2.748665 4.859843 4.099260 5.977422 4.559220 4.113047 4.829008 1.779096 0.000000 4.990932 3.027782 4.971722 6.925678 2.719365 2.163359 3.194984 1.096369 2.163635 3.401029 3.334090 4.300088 3.401915 3.903842 2.743672 4.478323 5.245987 5.297153 2.577164 3.757208 0.000000 2.997046 4.992998 6.889827 4.964302 2.728029 3.186332 2.169023 4.295061 5.253245 3.304473 3.404588 1.095550 5.268213 4.442899 6.559265 3.917552 2.167428 3.415169 3.768430 2.592822 4.711243 0.000000 2.882926 7.476438 2.896111 9.284891 4.772721 3.462426 5.615815 3.899788 3.464952 2.181375 6.789830 5.608084 2.178955 1.092308 4.745439 7.772681 6.738373 7.723344 5.488976 4.796988 4.996150 4.951351 0.000000 6.662706 4.916707 4.239740 8.454592 5.028895 4.070092 5.428373 2.650339 2.167566 4.848692 5.413333 6.339919 3.472779 4.645342 1.102243 6.284421 7.108798 7.064982 4.901644 6.009103 2.375383 6.692173 5.612170 0.000000 6.661515 6.384779 3.044646 9.889858 5.787948 4.532545 6.496411 3.287940 2.173084 4.862928 6.781760 7.301545 2.893136 4.226791 1.105389 7.767545 8.229879 8.421790 5.740839 6.585519 3.516069 7.410158 4.986062 1.790350 0.000000 6.660998 6.263491 3.042886 8.828178 5.786992 4.534214 6.110120 3.289986 2.172978 4.863423 6.323366 6.689544 2.892242 4.226758 1.105376 7.058563 7.389792 7.543445 5.965439 6.666354 3.519330 6.862670 4.985995 1.789890 1.772488 0.000000 7.472574 2.877035 9.313354 2.924361 4.778443 5.631367 3.471117 5.640543 6.768753 6.795709 2.183426 3.914312 7.734750 7.775195 7.213806 1.092324 3.451147 2.183008 4.799683 5.490547 4.989322 5.009861 8.710395 6.591725 8.201853 7.485302 0.000000 5.429581 5.731443 8.586904 2.932962 4.735678 5.290054 3.469400 6.032895 6.931082 5.595741 3.897825 2.183010 7.118976 6.534199 7.966677 3.447256 1.093251 2.178548 5.587114 4.835414 6.179704 2.506512 7.030533 7.942781 8.971657 8.036821 4.352624 0.000000 0.3993444 0.1371112 0.1267968 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= 217 217 217 217 217 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50490 LenC2= 8741 LenP2D= 27032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2378.24992478429 -2378.31654725808 -0.066622473795 -2378.58835882095 -0.271811562870 -2378.57386115512 0.014497665832 -2378.62692413944 -0.053062984318 -2378.63509070509 -0.008166565653 -2378.63526254169 -0.000171836595 -2378.63530739617 -0.000044854483 -2378.63530842533 -0.000001029158 -2378.63547321044 -0.000164785105 -2378.63547352380 -0.000000313363 -2378.63547340317 0.000000120627 -2378.63547356158 -0.000000158406 -2378.63547356540 -0.000000003820 -2378.63547356583 -0.000000000430 -2378.63547356586 -0.000000000033 -2378.63547356583 0.000000000032 -2378.63547357 17 2.372114743896e+03 -9.007210640182e+03 2.564564938195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02842507e-01 -1.94687738e-01 -4.44312523e-02 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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004624010 0.043975092 0.006182725 0.001971167 -0.005969895 -0.043800885 0.036307682 -0.017500622 0.014160519 -0.036260770 -0.017438637 0.019678683 0.006679938 0.010150087 -0.010419872 -0.036896127 0.020662625 -0.009609001 0.017004910 0.003096355 -0.013056071 0.010507359 -0.001440422 0.003701531 -0.004342306 -0.025791876 -0.007096126 0.017777785 -0.031402896 0.002312844 -0.008546109 0.000983485 0.035312376 -0.007302767 -0.001892259 0.007912748 -0.025760207 0.021409507 -0.008176931 0.011985078 0.007969559 0.006992264 -0.000002966 -0.006870255 -0.001394000 -0.012870448 -0.008063501 -0.006878870 0.002125148 0.003894489 0.015322854 0.025591641 0.011925334 -0.014734770 -0.006665553 -0.004631439 -0.006467159 0.006673485 0.007178566 0.004330789 -0.003727869 -0.002215660 -0.001367873 0.005377526 0.002272990 0.000392366 0.003227696 0.002223280 0.001931419 -0.004472671 -0.000337197 -0.002178018 0.007226709 -0.004298974 -0.000436095 0.004911255 -0.005195246 0.004471433 -0.003250240 -0.002114476 -0.002300520 -0.002645334 -0.000578016 0.005213640 0.043975092 0.014456974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2378.66376841970 -2378.66378871017 -0.000020290468 -2378.66378871383 -0.000000003656 -2378.66378877833 -0.000000064500 -2378.66378880150 -0.000000023173 -2378.66378880314 -0.000000001637 -2378.66378880321 -0.000000000078 -2378.66378880327 -0.000000000059 -2378.66378880321 0.000000000061 -2378.66378880 9 2.370689447213e+03 -8.941016777053e+03 2.532274275985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721701 -100.719555 -100.715158 -100.714214 -9.988195 -9.985294 -9.983627 -9.980705 -9.949838 -9.947007 -9.944687 -9.942022 -9.939054 -9.935749 -9.934247 -9.928702 -9.927655 -9.906554 -9.200684 -9.198529 -9.194142 -9.193199 -7.026285 -7.024115 -7.020010 -7.018903 -7.012819 -7.012458 -7.010645 -7.010341 -7.006130 -7.005760 -7.005336 -7.004852 -0.840323 -0.835126 -0.804142 -0.801498 -0.770831 -0.764136 -0.731064 -0.712557 -0.697102 -0.684472 -0.636965 -0.623932 -0.580924 -0.571061 -0.550877 -0.529016 -0.477582 -0.468745 -0.461004 -0.451953 -0.428856 -0.422933 -0.407603 -0.405434 -0.400123 -0.391758 -0.390976 -0.375075 -0.370559 -0.362934 -0.358349 -0.346929 -0.341095 -0.334279 -0.330205 -0.322918 -0.316955 -0.291920 -0.288930 -0.284218 -0.283201 -0.279882 -0.278273 -0.246040 -0.240993 -0.232205 -0.224632 -0.069836 -0.069455 -0.061098 -0.054677 -0.046724 -0.044916 -0.007736 -0.006623 0.061531 0.071326 0.093426 0.102582 0.104929 0.109909 0.125451 0.132955 0.134131 0.137378 0.144762 0.154821 0.160284 0.164953 0.168296 0.174009 0.186792 0.209388 0.221447 0.229344 0.231707 0.239756 0.256072 0.258103 0.269735 0.273786 0.286063 0.295550 0.305660 0.312547 0.317469 0.326689 0.334848 0.337499 0.339196 0.345085 0.353165 0.356589 0.363534 0.367935 0.368567 0.379996 0.386874 0.394957 0.398711 0.399825 0.408814 0.419320 0.433520 0.437901 0.444068 0.473973 0.485509 0.499399 0.505441 0.515494 0.522390 0.530329 0.541756 0.546609 0.555759 0.568100 0.593553 0.596894 0.617481 0.632971 0.648170 0.666767 0.668792 0.681927 0.691225 0.694184 0.696550 0.705461 0.718980 0.731135 0.744382 0.759378 0.769988 0.788950 0.836524 0.847074 0.860494 0.874976 0.907783 0.912871 0.933772 0.956256 0.975020 0.989034 0.995655 1.023910 1.025885 1.046632 1.062133 1.070124 1.087248 1.111340 1.124258 1.144744 1.165677 1.180884 1.223973 1.266511 1.276068 1.314892 1.345527 1.396055 1.422279 5.861331 5.865994 5.875251 5.879704 5.888571 5.894458 5.898649 5.899594 5.903572 5.915843 5.926961 5.935960 8.769074 8.788011 8.857051 8.865924 22.227473 22.323596 22.486374 22.514361 22.550563 22.574396 22.613765 22.624867 22.649066 22.659024 22.666515 22.685444 22.753409 22.783273 217.664920 217.684880 217.768833 217.780151 137.016850 137.016855 137.016889 137.016875 15.955642 15.956554 15.955501 15.955488 15.955398 15.955136 15.955378 15.953813 15.953614 15.954659 15.954504 15.953548 15.955534 15.955827 21.398201 21.398219 21.398123 21.398162 20.479435 20.479476 20.478972 20.479221 20.497405 20.497393 20.497428 20.497363 20.497642 20.497709 20.497450 20.497591 1.782848 1.851107 2.466098 2.558413 2.361503 2.394780 1.955950 1.846702 1.923633 2.063715 1.676052 1.899282 1.496492 1.516506 1.800337 1.715937 1.360153 1.265220 1.509480 1.411848 1.692967 1.515837 1.265152 1.496171 1.591958 1.158722 1.743027 1.329304 1.245737 1.418176 1.342865 1.515989 1.601299 1.594551 1.510425 1.828126 1.876152 1.997112 2.238542 2.241755 2.034623 2.407215 2.407111 1.554172 1.543122 1.688801 1.721902 1.435512 1.625891 1.530422 1.841862 2.607206 2.571937 2.746470 2.744969 1.731339 1.807946 1.135829 1.393980 1.225743 1.345706 1.397155 1.406689 1.292166 1.293435 1.205548 1.100783 1.206329 1.381934 1.038943 1.252210 1.215850 1.153636 1.078583 1.309700 1.172088 1.323455 1.305573 1.303220 1.371341 1.448552 1.613712 1.716722 1.672663 1.761926 1.492374 1.715831 1.677884 2.251567 1.780487 1.783234 1.887438 1.706790 1.678919 2.174465 1.889786 2.038360 2.049326 1.829621 1.790462 2.258581 2.168047 1.886233 2.117794 1.782896 1.846998 2.330747 2.021572 2.220462 2.202753 2.340036 2.163323 2.310947 2.772701 2.017481 2.834980 2.558054 2.971572 3.115260 2.292823 3.324932 2.654726 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97479 1.00989 1.08810 0.93203 1.80224 1.78421 1.80100 0.22739 0.22885 0.22772 0.91588 0.68609 0.89797 0.95451 0.62156 0.94029 0.74384 1.22401 0.97480 1.00989 1.08838 0.93383 1.80240 1.79964 1.78538 0.22738 0.22778 0.22878 0.91785 0.88124 0.70086 0.95920 0.91345 0.64393 0.74383 1.22402 0.97469 1.01013 1.08942 0.92642 1.78786 1.79987 1.79974 0.22860 0.22743 0.22783 0.73234 0.88756 0.88195 0.68561 0.89814 0.91542 0.74384 1.22402 0.97465 1.01032 1.08952 0.92754 1.78878 1.80061 1.79806 0.22850 0.22771 0.22768 0.74448 0.89347 0.86363 0.69924 0.92975 0.86998 1.17418 0.81414 0.71517 0.75692 0.84228 0.93648 0.92701 0.05735 0.27730 0.25202 1.17439 0.81394 0.75597 0.34864 0.86658 0.89495 0.82060 -0.09174 -0.24576 -0.01987 1.17440 0.81396 0.75626 0.35467 0.86300 0.82814 0.88838 -0.07836 -0.06442 -0.18581 1.17437 0.81392 0.75061 0.58586 0.88395 0.89823 0.83432 0.19912 0.17520 0.25998 1.17440 0.81396 0.75837 0.35430 0.87037 0.89717 0.81291 -0.15750 -0.08097 -0.00185 1.17449 0.81382 0.73933 0.76655 0.91616 0.74757 0.86920 0.14642 0.01506 0.18991 1.17451 0.81381 0.74228 0.75150 0.91341 0.86066 0.75361 0.13018 0.15690 0.03808 1.17439 0.81401 0.75439 0.55923 0.88068 0.84377 0.88624 0.15070 0.23452 0.06091 1.17449 0.81385 0.74196 0.73709 0.77743 0.90389 0.85413 0.03953 0.10303 0.15956 1.17434 0.81403 0.75187 0.50476 0.88613 0.89499 0.84886 0.11102 0.02656 0.20204 1.17418 0.81433 0.72284 0.72689 0.94012 0.86654 0.93072 0.24419 0.14676 0.23452 1.17435 0.81404 0.75179 0.51538 0.88191 0.86318 0.88306 0.11905 0.19882 0.00827 1.17437 0.81409 0.75341 0.52037 0.86625 0.82934 0.92408 0.05006 0.11608 0.17656 1.17450 0.81399 0.75011 0.65858 0.78754 0.86348 0.88262 0.03878 0.12229 0.01469 0.50797 0.23684 0.50779 0.23612 0.51268 0.22895 0.51165 0.23063 0.50728 0.21106 0.51135 0.25911 0.50545 0.24704 0.50539 0.24646 0.50700 0.21055 0.51053 0.22907 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 27 28 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.060363 -0.062631 -0.040844 -0.041771 -0.752852 0.682288 0.649779 -0.575541 0.558831 -0.378512 -0.334927 -0.358847 -0.304960 -0.214591 -0.801101 -0.209862 -0.224618 -0.106570 0.255191 0.256096 0.258375 0.257722 0.281656 0.229537 0.247509 0.248147 0.282453 0.260406 0.00000 1.22526225e-01 -8.45571246e-02 -2.39438490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3114 -0.2149 -0.6086 0.7166 -143.7592 -129.5879 -132.1483 -2.7808 -1.0263 4.6394 -8.5941 5.5773 3.0168 -2.7808 -1.0263 4.6394 27.2589 4.3165 -36.9368 7.6416 8.2163 -30.9403 9.2582 15.8098 -20.0423 0.1959 -8096.9475 -1802.0340 -1455.0917 115.0266 103.9175 4.3929 -157.6656 0.4172 -146.6865 -1570.8373 -1552.8717 -535.2538 17.2290 2.6013 -1.6428 0 -2378.6637888 2.746E-9 4.57E-6 -6.3894893,4.1465528,2.2429365,-2.0674644,-0.7630319,3.4492695 C01 [X(C14H10Cl4)] 0.1225262 -0.0845571 -0.2394385 @ -0.000001916 -0.000002007 -0.000009256 -0.000003699 -0.000000314 0.000007148 0.000002983 0.000002534 0.000000608 -0.000002477 0.000001797 0.000007587 -0.000000901 0.000000262 -0.000001602 -0.000003760 -0.000009030 -0.000005864 0.000000945 -0.000003354 -0.000000761 -0.000004855 0.000004628 0.000007668 0.000001583 -0.000002188 -0.000000632 0.000004981 0.000007741 0.000003726 0.000003267 -0.000012520 -0.000008236 -0.000002395 0.000004169 0.000004704 0.000003048 0.000003334 -0.000007839 -0.000003237 0.000004553 -0.000004866 0.000005596 -0.000000935 -0.000002636 0.000000765 0.000002763 0.000008555 0.000006906 0.000005327 -0.000000394 0.000002737 0.000002893 -0.000000116 -0.000004903 -0.000006617 -0.000006690 0.000001976 -0.000002138 -0.000006493 -0.000000774 -0.000003714 0.000001450 0.000001477 0.000003298 -0.000005375 0.000002312 0.000004216 -0.000005096 -0.000000876 -0.000002734 0.000001049 -0.000000277 -0.000003721 0.000010010 -0.000005865 -0.000000961 0.000006880 -0.000002207 -0.000001420 0.000004874 -0.000000434 0.000004140 0.000001598 309.9617999999998 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000086358 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31420.inp" -scrdir="/scratch/" chk=000086358-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086358 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000157 0.000043 0.052593 0.017846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.163261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.3893280952 232 520 232 81 81 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 28 28 28 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 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.391640 0.000000 5.523119 7.953125 0.000000 7.922099 5.533846 10.237534 0.000000 3.207816 3.204384 6.185506 6.189836 0.000000 2.829241 4.051120 4.658302 6.912018 1.527582 0.000000 4.038918 2.825851 6.907639 4.662805 1.527501 2.542732 0.000000 4.124331 3.893470 4.103681 7.217619 2.551939 1.420110 3.260192 0.000000 4.670411 5.165297 2.809500 8.178027 3.880923 2.499937 4.555094 1.415844 0.000000 1.834733 5.442601 4.084509 7.663037 2.592528 1.413372 3.543641 2.409456 2.836630 0.000000 5.435412 1.834712 7.678438 4.089121 2.595752 3.554640 1.414904 3.812069 5.103451 4.751217 0.000000 3.864972 4.122783 7.194235 4.103620 2.552844 3.251802 1.421639 4.132288 5.223369 3.786458 2.410281 0.000000 4.083227 6.289213 1.826044 8.785915 4.359571 2.832609 5.133337 2.406572 1.416805 2.413101 5.961065 5.519991 0.000000 2.770665 6.435505 2.773612 8.577265 3.892542 2.475216 4.754672 2.807481 2.477903 1.408211 5.846773 4.934298 1.405536 0.000000 6.183767 5.616601 3.141541 8.813198 5.100791 3.881316 5.622164 2.554343 1.513380 4.349964 5.861330 6.379351 2.567106 3.869983 0.000000 6.431411 2.767020 8.597742 2.784536 3.901788 4.770475 2.486109 4.964788 6.131181 5.851199 1.409955 2.822005 6.969836 6.878907 6.769322 0.000000 5.139421 4.638343 8.154783 2.796998 3.866649 4.538782 2.480254 5.213939 6.228111 5.077229 2.804576 1.409932 6.583786 6.100992 7.226471 2.458942 0.000000 6.278567 4.079364 8.792698 1.820301 4.369556 5.144503 2.842518 5.543476 6.609663 5.958413 2.411054 2.422366 7.221273 6.962000 7.383352 1.406501 1.408398 0.000000 4.089500 2.639135 6.616454 6.660532 1.103186 2.154835 2.162136 2.745663 4.120574 3.364132 2.704714 3.441215 4.819392 4.553270 5.146440 4.106799 4.630096 4.868853 0.000000 2.643569 4.079866 6.652003 6.616630 1.103396 2.160590 2.153458 3.437499 4.646513 2.700054 3.362315 2.748666 4.859843 4.099260 5.977423 4.559220 4.113047 4.829008 1.779095 0.000000 4.990931 3.027781 4.971722 6.925678 2.719365 2.163359 3.194984 1.096369 2.163635 3.401028 3.334090 4.300088 3.401915 3.903842 2.743673 4.478323 5.245987 5.297154 2.577164 3.757208 0.000000 2.997046 4.992998 6.889828 4.964301 2.728029 3.186332 2.169023 4.295061 5.253246 3.304473 3.404588 1.095550 5.268214 4.442900 6.559266 3.917552 2.167428 3.415169 3.768431 2.592823 4.711244 0.000000 2.882925 7.476438 2.896112 9.284891 4.772721 3.462426 5.615815 3.899789 3.464952 2.181375 6.789831 5.608085 2.178955 1.092309 4.745439 7.772682 6.738373 7.723345 5.488976 4.796988 4.996150 4.951352 0.000000 6.662705 4.916707 4.239740 8.454591 5.028895 4.070092 5.428372 2.650339 2.167567 4.848692 5.413333 6.339918 3.472779 4.645341 1.102243 6.284421 7.108797 7.064982 4.901645 6.009103 2.375384 6.692173 5.612171 0.000000 6.661514 6.384778 3.044646 9.889858 5.787949 4.532545 6.496411 3.287940 2.173084 4.862929 6.781760 7.301545 2.893136 4.226791 1.105388 7.767545 8.229879 8.421791 5.740840 6.585519 3.516069 7.410159 4.986062 1.790350 0.000000 6.660998 6.263491 3.042886 8.828178 5.786993 4.534215 6.110121 3.289987 2.172978 4.863424 6.323366 6.689544 2.892242 4.226758 1.105376 7.058563 7.389792 7.543446 5.965440 6.666355 3.519331 6.862670 4.985996 1.789889 1.772488 0.000000 7.472574 2.877035 9.313353 2.924361 4.778443 5.631366 3.471117 5.640543 6.768753 6.795708 2.183425 3.914311 7.734750 7.775194 7.213806 1.092324 3.451146 2.183008 4.799683 5.490547 4.989321 5.009861 8.710395 6.591724 8.201853 7.485302 0.000000 5.429581 5.731442 8.586904 2.932962 4.735677 5.290053 3.469400 6.032895 6.931082 5.595741 3.897825 2.183010 7.118976 6.534199 7.966677 3.447256 1.093251 2.178548 5.587114 4.835414 6.179704 2.506511 7.030534 7.942781 8.971657 8.036821 4.352624 0.000000 C14H10Cl4 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 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,17,8,5,16,14,9,7,6,18,13,11,10,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s1s6;s2s7;s7;s3s9;s10s13;s9;s11;s12;s4s16s17;s5;s5;s8;s12;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3993444 0.1371112 0.1267968 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50490 LenC2= 8741 LenP2D= 27032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.73D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 215 215 215 215 215 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2378.33942209025 -2378.38744840008 -0.048026309829 -2378.61733801374 -0.229889613662 -2378.60799539506 0.009342618685 -2378.64966666760 -0.041671272545 -2378.66346927039 -0.013802602783 -2378.66358971799 -0.000120447601 -2378.66365207135 -0.000062353360 -2378.66365258926 -0.000000517910 -2378.66384859108 -0.000196001823 -2378.66384916370 -0.000000572619 -2378.66384900289 0.000000160812 -2378.66384920938 -0.000000206489 -2378.66384921490 -0.000000005520 -2378.66384921569 -0.000000000797 -2378.66384921579 -0.000000000092 -2378.66384921573 0.000000000052 -2378.66384922 17 2.370688871736e+03 -8.941015592084e+03 2.532273543036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 402653184 MDV= 37200041 LenX= 37200041 LenY= 37145776 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603044. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.41D-14 1.15D-09 XBig12= 3.82D+02 9.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 7.29D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 6.02D-01 7.43D-02. 84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 6.60D-04 2.22D-03. 72 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 1.46D-07 2.97D-05. 15 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 3.07D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 6.76D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.857 -2.401 192.466 -1.881 6.039 136.808 372.732 12.608 392.391 0.715 22.742 252.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1911.100S 2017-06-13T19:19:15.000+02:00 -100.72170 -100.71956 -100.71517 -100.71423 -9.98820 -9.98530 -9.98364 -9.98072 -9.94985 -9.94703 -9.94470 -9.94203 -9.93907 -9.93575 -9.93426 -9.92872 -9.92766 -9.90656 -9.20069 -9.19853 -9.19415 -9.19321 -7.02629 -7.02412 -7.02002 -7.01891 -7.01282 -7.01246 -7.01065 -7.01034 -7.00614 -7.00576 -7.00535 -7.00487 -0.84033 -0.83513 -0.80415 -0.80150 -0.77084 -0.76415 -0.73107 -0.71256 -0.69710 -0.68447 -0.63697 -0.62394 -0.58093 -0.57107 -0.55088 -0.52902 -0.47760 -0.46875 -0.46101 -0.45196 -0.42886 -0.42294 -0.40760 -0.40543 -0.40012 -0.39176 -0.39098 -0.37508 -0.37056 -0.36294 -0.35836 -0.34693 -0.34110 -0.33428 -0.33021 -0.32292 -0.31696 -0.29192 -0.28893 -0.28422 -0.28321 -0.27988 -0.27828 -0.24604 -0.24100 -0.23221 -0.22464 -0.06984 -0.06946 -0.06111 -0.05469 -0.04674 -0.04493 -0.00774 -0.00663 0.06153 0.07132 0.09342 0.10257 0.10490 0.10989 0.12544 0.13295 0.13412 0.13737 0.14475 0.15481 0.16027 0.16495 0.16828 0.17399 0.18679 0.20938 0.22136 0.22932 0.23168 0.23973 0.25606 0.25808 0.26968 0.27376 0.28604 0.29555 0.30562 0.31251 0.31749 0.32666 0.33485 0.33748 0.33921 0.34507 0.35315 0.35656 0.36349 0.36790 0.36853 0.37999 0.38686 0.39495 0.39867 0.39982 0.40881 0.41925 0.43349 0.43791 0.44405 0.47397 0.48545 0.49939 0.50547 0.51547 0.52235 0.53032 0.54175 0.54660 0.55576 0.56812 0.59355 0.59690 0.61749 0.63296 0.64817 0.66675 0.66878 0.68192 0.69124 0.69417 0.69655 0.70543 0.71898 0.73114 0.74435 0.75938 0.76999 0.78893 0.83651 0.84706 0.86049 0.87495 0.90775 0.91284 0.93375 0.95625 0.97502 0.98903 0.99566 1.02389 1.02587 1.04664 1.06212 1.07009 1.08723 1.11129 1.12425 1.14474 1.16568 1.18087 1.22398 1.26651 1.27606 1.31488 1.34552 1.39606 1.42230 5.86132 5.86600 5.87527 5.87970 5.88852 5.89446 5.89863 5.89957 5.90357 5.91587 5.92695 5.93595 8.76906 8.78801 8.85705 8.86592 22.22746 22.32358 22.48637 22.51435 22.55055 22.57438 22.61376 22.62486 22.64906 22.65902 22.66650 22.68543 22.75340 22.78326 217.66491 217.68487 217.76883 217.78015 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 27 28 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.060369 -0.062666 -0.040811 -0.041794 -0.752737 0.682009 0.650027 -0.575315 0.558745 -0.378484 -0.334984 -0.359082 -0.304944 -0.214569 -0.801184 -0.209946 -0.224554 -0.106541 0.255176 0.256080 0.258346 0.257752 0.281657 0.229551 0.247545 0.248184 0.282487 0.260420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl C C C C C C C C C C C C C C -0.060369 -0.062666 -0.040811 -0.041794 -0.241482 0.682009 0.650027 -0.316969 0.558745 -0.378484 -0.334984 -0.101329 -0.304944 0.067089 -0.075904 0.072541 0.035865 -0.106541 0.00000 1.25032019e-01 -1.95634573e-01 -1.60027863e-01 2.31856766e+02 -2.40125072e+00 1.92465659e+02 -1.88148746e+00 6.03865048e+00 1.36808149e+02 -2.4353 -0.0023 -0.0021 -0.0019 5.1270 8.7004 17.5982 27.7146 32.1393 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0765 27.6905 32.0554 73.6427 103.4697 116.8354 139.2772 146.2041 164.0025 187.2753 192.4454 228.6871 251.9458 290.1862 317.6444 334.0706 362.0433 366.5702 378.7168 409.7153 432.4498 440.9691 466.9432 489.5321 543.3904 580.0801 609.8993 642.1547 661.2270 682.4182 699.9998 718.0864 762.5030 813.5229 838.7253 862.0445 865.0900 903.4866 924.1250 946.7414 965.0547 1007.2533 1020.0091 1043.6440 1048.3255 1083.2453 1131.7764 1162.9250 1180.9401 1202.3285 1240.1968 1261.7840 1269.4338 1312.8060 1357.1200 1362.6109 1373.5478 1377.8744 1402.9978 1450.6816 1458.0242 1461.4948 1473.9912 1478.9303 1566.9165 1571.4033 1593.1717 1598.8538 2987.3880 3024.8124 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