Gaussian 09 GINC-KIMIK2031 CBGUSER 000034969 EM64L-G09RevD.01 8-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 428.8725999999999 0 1 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2280.inp" -scrdir="/scratch/" chk=000034969.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 000034969 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 35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 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 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 R30 R31 R32 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 23 23 23 21 21 21 22 22 22 13 23 12 14 24 14 16 14 17 16 17 13 15 18 19 25 22 21 20 26 20 27 28 29 30 31 1.8108 1.8087 1.8097 1.8107 1.8087 1.81 1.363 1.4259 1.412 1.4074 1.0156 1.3448 1.3428 1.3447 1.3428 1.3428 1.3427 1.3949 1.3949 1.3949 1.3948 1.0846 1.4906 1.4907 1.3949 1.0867 1.3949 1.0861 1.086 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 13 12 12 14 14 14 16 8 8 13 7 7 12 8 8 9 12 12 19 9 9 11 10 10 11 13 13 20 15 15 20 18 18 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 29 29 30 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 14 24 24 16 17 17 13 15 15 12 18 18 9 10 10 19 25 25 11 22 22 11 21 21 20 26 26 20 27 27 19 28 28 2 3 17 3 17 17 5 6 16 6 16 16 29 30 31 30 31 31 117.001 132.5765 114.1812 112.7679 113.5298 113.5239 113.3667 120.5989 119.4022 119.9989 120.9047 119.0966 119.9987 116.8457 116.8457 126.3087 120.0008 122.5969 117.3319 126.6303 116.6824 116.6873 126.6407 116.6813 116.678 120.0024 120.4161 119.5814 120.0059 120.027 119.9635 119.9933 120.0049 120.0016 105.5541 107.8683 110.8367 105.7787 115.7404 110.6212 105.5584 107.8661 110.8376 105.7732 115.7453 110.6183 110.4579 110.7985 108.2477 110.0413 108.6237 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 13 13 13 14 14 24 24 12 12 24 24 16 16 14 14 17 17 14 14 17 17 16 16 8 8 15 15 8 8 13 13 7 7 12 12 12 12 25 25 9 9 9 11 11 11 10 10 10 11 11 11 13 13 26 26 15 15 27 27 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 23 23 23 12 12 12 12 14 14 14 14 14 14 16 16 14 14 17 17 16 16 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 21 20 20 20 20 20 20 20 20 12 18 29 30 31 13 15 13 15 9 10 9 10 8 10 11 22 8 9 11 21 9 22 10 21 7 18 7 18 19 25 19 25 20 26 20 26 20 27 20 27 4 5 6 4 5 6 1 2 3 1 2 3 19 28 19 28 18 28 18 28 89.9966 -89.9832 62.393 -59.8126 -178.7979 -150.0232 29.9508 21.337 -158.689 -179.9493 0.052 8.5977 -171.4009 -179.9849 0.0136 -0.0058 179.9898 179.971 -0.0275 0.0366 -179.9767 0.0132 -179.9824 -0.0302 179.9832 -0.0116 179.968 -179.9855 -0.0059 -179.9689 3.1638 0.0052 -176.862 179.9859 -0.1044 0.0059 179.9156 -0.0046 -179.3126 177.0246 -2.2834 -119.9985 0.1452 120.4021 59.9975 -179.8588 -59.6019 -119.9887 0.1449 120.4078 59.9993 -179.8671 -59.6041 -0.0052 179.826 -179.9157 -0.0845 0.0046 -179.8267 179.3131 -0.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 186 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 31 31 31 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= 15931 NPrTT= 76746 LenC2= 12330 LenP2D= 36198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00100 0.00421 0.00805 0.01274 0.01652 0.01747 0.02027 0.02153 0.02156 0.02160 0.02162 0.02168 0.02220 0.02357 0.02374 0.02413 0.02461 0.02598 0.02747 0.03726 0.04617 0.10066 0.10637 0.10754 0.10805 0.11866 0.12069 0.13280 0.15402 0.15973 0.16002 0.16036 0.16081 0.16239 0.17043 0.20374 0.21448 0.21853 0.21995 0.22667 0.22792 0.24205 0.24726 0.24971 0.24995 0.25007 0.25018 0.25036 0.25157 0.25220 0.25241 0.25287 0.25333 0.25405 0.25498 0.26786 0.27532 0.29723 0.31435 0.33370 0.33577 0.34255 0.34370 0.34611 0.35232 0.35274 0.35326 0.35519 0.38995 0.40516 0.42832 0.43630 0.44367 0.45096 0.46203 0.46427 0.47159 0.48031 0.50489 0.51947 0.53720 0.55546 0.56017 0.56512 0.58208 0.61624 RFO step: Lambda=-5.69561939D-08. 1 2 0.00068534 0.00000025 0.00000025 0.00000013 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 R30 R31 R32 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 A49 A50 A51 A52 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 3.52437 3.49645 3.51098 3.51926 3.48439 3.52515 2.65789 2.76937 2.68069 2.57256 1.94441 2.62709 2.53922 2.60625 2.55323 2.59095 2.57068 2.70507 2.67232 2.66025 2.67090 2.06195 2.89841 2.90260 2.67513 2.06687 2.66635 2.06833 2.06915 2.09045 2.09050 2.07748 2.06248 2.28517 1.99709 2.00091 2.00797 2.00477 1.98998 2.00408 2.19403 2.08507 1.98978 2.18680 2.10661 2.00527 2.11928 2.15864 2.08680 2.07922 2.11716 2.19921 2.07241 2.01154 2.20580 2.06171 2.01557 2.08241 2.10649 2.09429 2.10669 2.08016 2.09633 2.09879 2.08451 2.09988 1.89668 1.90490 1.88941 1.89621 1.96535 1.91055 1.89949 1.90218 1.90213 1.89988 1.96778 1.89150 1.93475 1.93549 1.83686 1.91972 1.91791 1.91761 -3.13261 0.00827 1.06366 -1.07405 3.13639 3.13222 -0.00895 -0.00516 3.13685 -3.13963 0.00120 -0.00226 3.13858 3.13794 -0.00287 0.00097 -3.13307 -3.13850 0.00226 0.00037 3.12574 0.00130 3.13558 -0.00204 -3.12779 -0.00004 -3.14095 3.14116 0.00025 3.14101 0.00055 -0.00015 -3.14060 -3.14104 0.00036 -0.00021 3.14120 0.00001 -3.14146 3.14044 -0.00103 -2.15063 -0.03954 2.06472 0.99771 3.10881 -1.07012 -2.00507 0.09223 2.20343 1.12205 -3.06382 -0.95263 0.00007 -3.14149 -3.14134 0.00029 0.00003 3.14159 3.14150 -0.00013 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00005 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00013 0.00017 0.00008 -0.00009 -0.00013 -0.00019 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00012 -0.00004 -0.00006 0.00003 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00004 0.00000 0.00018 -0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00002 -0.00007 0.00002 0.00004 0.00007 0.00000 -0.00007 0.00002 -0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00003 -0.00005 0.00002 0.00000 0.00003 -0.00003 0.00003 -0.00009 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00017 0.00000 -0.00005 0.00020 0.00006 0.00010 0.00007 -0.00013 -0.00004 -0.00006 -0.00007 0.00000 0.00001 0.00006 0.00004 -0.00024 -0.00017 -0.00010 -0.00003 -0.00005 0.00014 -0.00020 0.00000 0.00016 -0.00004 -0.00001 -0.00026 -0.00014 0.00007 -0.00006 -0.00010 0.00002 0.00026 0.00002 0.00006 0.00014 0.00008 0.00007 0.00001 -0.00012 -0.00014 -0.00004 -0.00007 -0.00003 0.00002 0.00004 0.00009 0.00002 0.00001 0.00005 0.00004 0.00143 0.00129 0.00139 0.00121 0.00106 0.00117 -0.00024 -0.00015 -0.00019 -0.00028 -0.00018 -0.00023 -0.00006 -0.00002 -0.00011 -0.00007 0.00003 -0.00001 0.00005 0.00000 -0.00009 -0.00004 0.00007 0.00000 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00009 -0.00007 -0.00004 0.00005 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00004 -0.00018 0.00014 -0.00002 0.00001 -0.00009 -0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00008 -0.00005 -0.00003 -0.00002 -0.00004 0.00006 0.00009 -0.00014 0.00005 0.00005 -0.00008 0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00003 0.00010 0.00002 -0.00007 -0.00005 -0.00002 0.00006 0.00005 0.00000 -0.00010 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00006 0.00003 -0.00027 -0.00038 0.00010 0.00007 0.00005 -0.00021 -0.00024 -0.00017 -0.00021 -0.00002 -0.00014 -0.00006 -0.00017 0.00000 0.00012 -0.00011 0.00008 0.00005 -0.00008 0.00003 -0.00005 0.00007 -0.00012 -0.00002 0.00006 -0.00015 -0.00004 -0.00011 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00013 0.00016 0.00001 0.00004 0.00001 0.00004 0.00003 0.00006 -0.00033 -0.00039 -0.00044 -0.00016 -0.00021 -0.00027 -0.00034 -0.00034 -0.00041 -0.00041 -0.00041 -0.00048 0.00000 -0.00004 -0.00003 -0.00007 -0.00001 0.00002 -0.00004 0.00000 -0.00013 0.00000 0.00020 0.00017 0.00006 -0.00008 -0.00009 -0.00021 0.00006 -0.00006 0.00001 -0.00003 0.00003 0.00020 -0.00011 -0.00009 0.00008 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00016 0.00003 -0.00013 0.00010 -0.00004 -0.00001 -0.00007 -0.00011 0.00007 0.00004 0.00003 0.00001 -0.00004 0.00010 -0.00007 -0.00004 -0.00003 -0.00009 0.00012 0.00011 -0.00018 0.00007 0.00005 -0.00005 0.00000 0.00001 -0.00009 0.00008 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00003 0.00000 0.00013 -0.00001 -0.00005 -0.00010 -0.00001 0.00008 -0.00012 0.00000 -0.00016 0.00022 0.00011 0.00009 0.00007 -0.00013 -0.00010 -0.00003 -0.00033 -0.00037 0.00011 0.00014 0.00008 -0.00045 -0.00042 -0.00028 -0.00024 -0.00008 0.00000 -0.00025 -0.00018 0.00016 0.00008 -0.00012 -0.00018 -0.00009 -0.00001 -0.00004 -0.00015 0.00009 0.00014 0.00000 0.00011 -0.00001 0.00003 -0.00004 0.00000 -0.00008 -0.00013 -0.00004 -0.00009 0.00009 0.00018 0.00005 0.00014 0.00004 0.00004 0.00008 0.00009 0.00110 0.00090 0.00095 0.00105 0.00085 0.00090 -0.00059 -0.00049 -0.00060 -0.00069 -0.00059 -0.00070 -0.00006 -0.00006 -0.00015 -0.00014 0.00002 0.00001 0.00001 0.00000 3.52424 3.49645 3.51117 3.51943 3.48445 3.52508 2.65780 2.76916 2.68076 2.57249 1.94441 2.62707 2.53925 2.60645 2.55312 2.59086 2.57076 2.70509 2.67232 2.66027 2.67088 2.06195 2.89844 2.90265 2.67510 2.06686 2.66634 2.06833 2.06915 2.09048 2.09053 2.07748 2.06264 2.28521 1.99696 2.00101 2.00792 2.00476 1.98991 2.00398 2.19410 2.08511 1.98981 2.18681 2.10657 2.00537 2.11921 2.15860 2.08677 2.07914 2.11728 2.19932 2.07223 2.01161 2.20585 2.06166 2.01557 2.08242 2.10640 2.09437 2.10671 2.08016 2.09631 2.09880 2.08454 2.09984 1.89672 1.90490 1.88954 1.89620 1.96530 1.91045 1.89948 1.90226 1.90201 1.89988 1.96762 1.89172 1.93486 1.93558 1.83693 1.91959 1.91781 1.91758 -3.13294 0.00790 1.06376 -1.07391 3.13647 3.13177 -0.00937 -0.00543 3.13661 -3.13971 0.00120 -0.00251 3.13840 3.13809 -0.00280 0.00085 -3.13325 -3.13859 0.00226 0.00033 3.12559 0.00139 3.13572 -0.00204 -3.12767 -0.00004 -3.14092 3.14113 0.00025 3.14093 0.00042 -0.00019 -3.14069 -3.14095 0.00054 -0.00016 3.14133 0.00004 -3.14141 3.14052 -0.00093 -2.14953 -0.03864 2.06567 0.99877 3.10966 -1.06922 -2.00566 0.09174 2.20283 1.12136 -3.06442 -0.95333 0.00001 -3.14154 -3.14148 0.00015 0.00005 -3.14159 3.14151 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.003456 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.066862e-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 R30 R31 R32 1 2 3 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 23 23 23 21 21 21 22 22 22 13 23 12 14 24 14 16 14 17 16 17 13 15 18 19 25 22 21 20 26 20 27 28 29 30 31 1.865 1.8502 1.8579 1.8623 1.8439 1.8654 1.4065 1.4655 1.4186 1.3613 1.0289 1.3902 1.3437 1.3792 1.3511 1.3711 1.3603 1.4315 1.4141 1.4077 1.4134 1.0911 1.5338 1.536 1.4156 1.0937 1.411 1.0945 1.0949 1.1062 1.1062 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 13 12 12 14 14 14 16 8 8 13 7 7 12 8 8 9 12 12 19 9 9 11 10 10 11 13 13 20 15 15 20 18 18 19 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 29 29 30 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 14 24 24 16 17 17 13 15 15 12 18 18 9 10 10 19 25 25 11 22 22 11 21 21 20 26 26 20 27 27 19 28 28 2 3 17 3 17 17 5 6 16 6 16 16 29 30 31 30 31 31 118.1714 130.9308 114.4249 114.644 115.048 114.8651 114.0175 114.8254 125.7089 119.4657 114.006 125.2943 120.6997 114.8935 121.4257 123.6808 119.5649 119.1308 121.3043 126.0055 118.7403 115.2529 126.3828 118.1273 115.4839 119.3134 120.6929 119.9937 120.7044 119.1845 120.1111 120.2519 119.4337 120.3144 108.672 109.1429 108.2554 108.6448 112.6061 109.4665 108.8329 108.987 108.9843 108.8552 112.7456 108.3748 110.8532 110.8953 105.2446 109.9916 109.8881 109.8708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 13 13 13 14 14 24 24 12 12 24 24 16 16 14 14 17 17 14 14 17 17 16 16 8 8 15 15 8 8 13 13 7 7 12 12 12 12 25 25 9 9 9 11 11 11 10 10 10 11 11 11 13 13 26 26 15 15 27 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 23 23 23 12 12 12 12 14 14 14 14 14 14 16 16 14 14 17 17 16 16 17 17 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 21 20 20 20 20 20 20 20 12 18 29 30 31 13 15 13 15 9 10 9 10 8 10 11 22 8 9 11 21 9 22 10 21 7 18 7 18 19 25 19 25 20 26 20 26 20 27 20 27 4 5 6 4 5 6 1 2 3 1 2 3 19 28 19 28 18 28 18 -179.4852 0.4739 60.9431 -61.5384 179.7016 179.4631 -0.5129 -0.2956 179.7284 -179.8875 0.0689 -0.1292 179.8272 179.7906 -0.1647 0.0556 -179.5118 -179.8229 0.1296 0.021 179.0917 0.0747 179.6553 -0.1168 -179.2089 -0.0021 -179.9633 179.9755 0.0143 179.9665 0.0317 -0.0085 -179.9433 -179.9685 0.0208 -0.012 179.9773 0.0005 -179.9923 179.9339 -0.0589 -123.2221 -2.2652 118.2997 57.1648 178.1217 -61.3134 -114.8823 5.2846 126.2473 64.2889 -175.5442 -54.5815 0.0038 -179.9939 -179.9855 0.0168 0.0019 -180.0004 179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 428.8725999999999 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882108 0.000000 2.926594 2.885563 0.000000 5.878374 6.935819 5.083732 0.000000 6.936345 7.815870 6.927855 2.882169 0.000000 5.084604 6.928323 5.854290 2.926713 2.885649 0.000000 8.621362 7.124570 8.204771 8.001401 6.764801 8.430735 0.000000 5.934591 4.977283 5.933509 5.934191 4.977284 5.933936 2.814021 0.000000 5.104668 5.218150 5.098526 3.718669 2.911025 3.718094 4.777435 2.344882 0.000000 3.718701 2.911007 3.718086 5.104516 5.218209 5.098814 4.935999 2.344850 2.399655 0.000000 3.125354 4.036338 3.116071 3.125438 4.036493 3.116236 6.733655 4.092726 2.399582 2.399581 0.000000 6.462398 4.952792 6.464533 7.235887 6.386142 7.234614 2.399248 1.411974 3.719734 2.974256 5.153997 0.000000 7.825585 6.129159 7.600238 8.153437 7.142234 8.366242 1.363009 2.438107 4.730320 4.272100 6.380803 1.394860 0.000000 4.763139 4.251773 4.760272 4.762942 4.251824 4.760550 4.124159 1.407372 1.344776 1.344739 2.685355 2.581337 3.757897 0.000000 5.869203 4.121599 6.169182 7.810236 7.227666 7.575757 3.667358 2.423448 4.401914 2.924082 5.281067 1.394857 2.415952 3.108771 0.000000 4.342527 5.037435 4.333716 2.724117 2.799149 2.719901 6.054976 3.537879 1.342782 2.681176 1.342846 4.822268 5.929806 2.247951 5.269689 0.000000 2.724240 2.799181 2.719856 4.342229 5.037394 4.333974 6.172688 3.537809 2.681040 1.342791 1.342714 4.311265 5.595003 2.247851 4.200534 2.244182 0.000000 8.567469 6.561991 8.366885 9.446742 8.526280 9.628162 2.377555 3.711448 6.037905 5.230627 7.496106 2.416014 1.394930 4.957991 2.789703 7.182379 6.563415 0.000000 6.827042 4.741362 7.092188 9.152052 8.597843 8.949721 4.152573 3.701723 5.784101 4.202156 6.585233 2.415919 2.789678 4.485905 1.394795 6.647712 5.423827 2.415914 0.000000 8.129377 5.959653 8.140865 9.893582 9.173555 9.887075 3.653244 4.201736 6.480511 5.202290 7.584055 2.789812 2.416055 5.251965 2.416014 7.490142 6.491241 1.394857 1.394895 0.000000 1.810768 1.808664 1.809726 5.278960 6.402454 5.268761 7.267471 4.757875 4.171761 2.413088 2.412982 5.239080 6.518258 3.616064 4.785514 3.612878 1.490722 7.278741 5.778652 6.959423 0.000000 5.279399 6.402395 5.268310 1.810734 1.808669 1.809958 7.051103 4.757796 2.412978 4.171760 2.413094 6.122305 7.126198 3.616022 6.683781 1.490585 3.612793 8.442369 8.072291 8.858003 4.826051 0.000000 8.925593 7.326925 8.033951 7.740483 6.831700 8.664564 1.425920 3.430902 5.009945 5.221673 6.828327 3.237561 2.378193 4.469714 4.469890 6.173895 6.335696 3.213742 4.965031 4.452702 7.397482 7.096992 0.000000 6.740380 5.955140 6.676974 5.930380 4.581654 6.001021 2.456569 1.015631 2.427273 3.214887 4.582471 2.049394 2.582475 2.029416 3.278267 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1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74387 1.22396 0.97492 1.01073 1.09561 0.90696 1.79598 1.79972 1.79146 0.22771 0.22735 0.22818 0.83899 0.88750 0.78055 0.77196 0.87057 0.66264 0.74387 1.22396 0.97502 1.01024 1.09758 0.89636 1.78916 1.79462 1.80340 0.22842 0.22775 0.22702 0.75035 0.82290 0.93464 0.60543 0.76982 0.93300 0.74387 1.22396 0.97491 1.01075 1.09564 0.90672 1.79850 1.80292 1.78575 0.22742 0.22697 0.22884 0.87209 0.92946 0.70580 0.82391 0.92838 0.55197 0.74387 1.22396 0.97491 1.01076 1.09536 0.90680 1.79678 1.80380 1.78660 0.22765 0.22688 0.22874 0.84912 0.94097 0.71684 0.81223 0.93183 0.56361 0.74387 1.22396 0.97503 1.01020 1.09802 0.89539 1.80293 1.78143 1.80284 0.22687 0.22931 0.22707 0.93066 0.64967 0.92750 0.89788 0.49008 0.91900 0.74387 1.22396 0.97492 1.01074 1.09563 0.90675 1.79375 1.80261 1.79081 0.22798 0.22699 0.22826 0.80957 0.92559 0.77202 0.75116 0.90020 0.65327 1.13215 0.85961 0.92907 0.88913 1.36601 1.08162 1.04444 0.47732 0.27705 0.22902 1.15909 0.83117 0.82084 0.75000 0.95541 1.01667 1.15563 0.08422 0.19072 0.45910 1.15969 0.83027 0.89131 0.72059 0.93384 1.14272 0.88132 -0.10537 0.25917 0.27739 1.15971 0.83022 0.89435 0.71643 1.06535 1.02019 0.87198 0.11602 0.05325 0.27691 1.15969 0.83026 0.89190 0.71848 1.13129 0.94646 0.88299 0.19901 -0.13417 0.25860 1.17428 0.81399 0.76343 0.28831 0.83102 0.92982 0.85921 -0.07071 -0.06595 0.16261 1.17430 0.81388 0.76811 0.27802 0.96033 0.77792 0.85216 0.01452 0.01404 0.17292 1.17431 0.81423 0.78062 0.23367 0.87526 0.89219 0.80514 0.06750 0.23643 0.17109 1.17432 0.81400 0.75634 0.52026 0.95674 0.90150 0.78508 0.08900 0.06877 0.22635 1.17434 0.81408 0.78151 0.22238 0.89722 0.89780 0.78245 -0.06534 -0.02256 0.20453 1.17434 0.81407 0.78277 0.21649 0.89100 0.90750 0.77988 0.18670 -0.29552 0.19012 1.17434 0.81405 0.75363 0.52245 0.92641 0.91859 0.79642 0.12435 0.07590 0.23218 1.17437 0.81409 0.75446 0.53348 0.91365 0.93210 0.78331 -0.02306 0.16179 0.21961 1.17438 0.81412 0.75647 0.51357 0.94092 0.90719 0.77785 0.11135 0.01558 0.20262 1.17460 0.81363 0.68853 1.21320 0.79308 0.89644 0.79422 0.20344 0.21375 0.16438 1.17459 0.81364 0.68835 1.21195 0.85996 0.83302 0.79111 0.21441 0.20392 0.16357 1.17430 0.81432 0.74846 0.67401 0.96909 0.98111 0.71050 0.19057 0.21136 0.05955 0.48977 0.16174 0.51341 0.20599 0.51511 0.22871 0.51922 0.24007 0.51939 0.24243 0.51790 0.25419 0.51891 0.25993 0.51614 0.24043 -4.7481 -0.6980 1.1790 4.9418 -173.1624 -177.1006 -169.4100 -0.6838 -6.2780 -8.4624 0.0619 -3.8762 3.8143 -0.6838 -6.2780 -8.4624 -468.2724 -65.1644 -10.9747 -148.7104 4.8333 15.4561 -111.9292 -27.3370 -2.6855 19.6705 -9689.9913 -5279.5174 -1078.8868 66.7295 -90.8639 100.4833 -146.0943 2.2585 -101.0668 -2567.2888 -1805.4542 -1032.2658 -131.8142 -20.4164 93.1916 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 0 0 0 428.8725999999999 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018471 0.000000 3.033601 3.012192 0.000000 5.887212 6.923793 4.930431 0.000000 6.997798 7.903151 6.937019 3.014126 0.000000 5.037229 6.988502 5.779356 3.034566 3.017091 0.000000 8.463548 7.379510 8.643760 8.049885 6.321316 7.949472 0.000000 5.954907 5.066945 6.098390 6.003714 4.966641 5.936360 2.599256 0.000000 5.128932 5.279914 5.171519 3.810885 2.940090 3.763123 4.477455 2.319300 0.000000 3.732915 2.933007 3.840896 5.157701 5.287719 5.136412 4.955176 2.390226 2.441577 0.000000 3.174520 4.078108 3.097302 3.113474 4.081944 3.144932 6.620889 4.102229 2.418968 2.420024 0.000000 6.498364 5.059229 6.683801 7.309954 6.379936 7.240794 2.380227 1.418561 3.703037 3.011628 5.176667 0.000000 7.885711 6.441180 8.085400 8.324283 7.010333 8.236847 1.406494 2.401357 4.671088 4.413712 6.457660 1.431459 0.000000 4.802227 4.304942 4.904047 4.881858 4.324076 4.835168 3.925600 1.361339 1.390198 1.379166 2.742400 2.529016 3.727525 0.000000 6.066033 4.148435 6.266550 7.860457 7.369769 7.808624 3.690070 2.520672 4.500217 2.968758 5.375381 1.414131 2.457708 3.138121 0.000000 4.391573 5.106272 4.361106 2.771110 2.817649 2.763355 5.813833 3.524887 1.343696 2.724818 1.371072 4.823222 5.921388 2.306493 5.379119 0.000000 2.762655 2.822678 2.777271 4.354351 5.103259 4.365475 6.171265 3.572152 2.719117 1.351109 1.360343 4.352327 5.737845 2.301012 4.270138 2.290993 0.000000 8.744250 6.991568 8.967201 9.649308 8.417943 9.561244 2.499590 3.711986 6.021374 5.430962 7.644041 2.467474 1.407746 4.970010 2.845859 7.229499 6.781584 0.000000 7.149418 4.961064 7.372300 9.253680 8.718752 9.196344 4.217376 3.782946 5.887745 4.337158 6.755728 2.443309 2.815694 4.541196 1.413379 6.792399 5.595260 2.451001 0.000000 8.414596 6.350244 8.647261 10.060896 9.180826 9.986365 3.763466 4.245343 6.530313 5.393685 7.766911 2.831629 2.436604 5.293439 2.454596 7.599415 6.715584 1.415617 1.410974 0.000000 1.865014 1.850240 1.857928 5.264985 6.494521 5.288032 7.429007 4.866779 4.254536 2.478202 2.451087 5.365235 6.795022 3.720232 4.902173 3.690006 1.535991 7.655034 6.040033 7.324239 0.000000 5.328679 6.493070 5.249121 1.862310 1.843858 1.865431 6.791088 4.797160 2.477888 4.257829 2.454905 6.172688 7.130919 3.729589 6.855661 1.533772 3.683374 8.494375 8.265193 8.991289 4.904375 0.000000 9.901719 8.785701 10.095742 9.278050 7.313834 9.162741 1.465486 4.062166 5.819228 6.419733 8.042995 3.734127 2.464163 5.375670 4.918372 7.162854 7.633923 2.915249 5.147046 4.329397 8.891932 8.017111 0.000000 6.733474 6.062249 6.866155 6.042101 4.540389 5.961204 2.080255 1.028936 2.397804 3.279987 4.594504 2.068361 2.471738 2.019926 3.387243 3.733811 4.320698 3.878590 4.510283 4.706320 5.718888 4.758135 3.455919 0.000000 5.082389 3.060891 5.266834 7.340896 7.215115 7.308052 4.545940 2.780381 4.276536 2.263454 4.664385 2.166250 3.443398 2.892338 1.091138 4.914479 3.437521 3.936928 2.188792 3.449228 3.876794 6.440117 5.867490 3.782311 0.000000 9.800097 8.084531 10.028059 10.467065 9.035689 10.369569 2.786403 4.580474 6.839878 6.464026 8.611143 3.462345 2.179418 5.896078 3.939579 8.100252 7.810578 1.093740 3.440660 2.179050 8.730281 9.285861 2.611050 4.558068 5.030663 0.000000 7.147107 4.724965 7.371304 9.810712 9.525422 9.764411 5.311377 4.680649 6.628179 4.777519 7.172300 3.431020 3.910208 5.245236 2.168933 7.396829 5.911947 3.442920 1.094514 2.176769 6.081675 8.909105 6.221812 5.491097 2.514134 4.344677 0.000000 9.281451 7.093060 9.523893 11.135370 10.268511 11.059564 4.664084 5.339819 7.624409 6.413218 8.808171 3.926576 3.426685 6.378110 3.446539 8.682402 7.714088 2.174004 2.179303 1.094948 8.218756 10.083090 4.990603 5.775944 4.356418 2.500465 2.512738 0.000000 10.178605 9.103207 10.646001 10.029081 7.994883 9.633821 2.127335 4.590671 6.430079 6.869575 8.584333 4.099642 2.779919 5.908535 5.146369 7.759157 8.109995 2.900304 5.199584 4.254747 9.305536 8.650732 1.106221 4.085294 6.135704 2.409872 6.230803 4.786495 0.000000 10.486503 9.101163 10.429158 9.777094 7.991816 9.939779 2.127878 4.599359 6.441389 6.886087 8.602917 4.108146 2.784770 5.921350 5.156052 7.774120 8.128880 2.902996 5.208011 4.260160 9.330859 8.666587 1.106247 4.089885 6.146757 2.406607 6.239745 4.790352 1.812255 0.000000 10.258428 9.386819 10.435801 9.075206 6.871306 8.953371 2.050237 4.432760 5.820172 6.821848 8.167138 4.429255 3.337961 5.637690 5.728478 7.144956 7.937537 3.984569 6.117586 5.391319 9.294685 7.805552 1.099355 3.622973 6.595430 3.705856 7.205710 6.085020 1.805470 1.805300 0.000000 0.1822946 0.1140068 0.0770623 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= 281 281 281 281 281 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 15931 NPrTT= 76746 LenC2= 12130 LenP2D= 35416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3514.78185432167 -3513.83645970490 0.945394616765 -3512.40491414034 1.431545564559 -3514.45186026843 -2.046946128086 -3514.97661264006 -0.524752371628 -3515.02380398356 -0.047191343501 -3515.10251957223 -0.078715588674 -3515.11073325141 -0.008213679174 -3515.11266260510 -0.001929353695 -3515.11286774148 -0.000205136382 -3515.11289149168 -0.000023750199 -3515.11289584566 -0.000004353979 -3515.11326500093 -0.000369155273 -3515.11327162170 -0.000006620769 -3515.11326809357 0.000003528136 -3515.11327255494 -0.000004461377 -3515.11327270458 -0.000000149642 -3515.11327270969 -0.000000005100 -3515.11327270969 -0.000000000005 -3515.11327270978 -0.000000000091 -3515.11327271 20 3.505527968431e+03 -1.408679039140e+04 4.182179855954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86803587e+00 -2.74598910e-01 4.63868837e-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 27 28 29 30 31 17 17 17 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017529870 0.002162841 -0.021755964 -0.025221293 0.005092541 -0.000772089 0.014164264 -0.004280255 0.023641210 0.009800040 0.007475976 0.025315863 -0.015856171 -0.019107375 -0.004329296 0.013293812 0.014110242 -0.020141260 0.003985944 -0.037172031 -0.018993826 0.026787347 -0.015053093 0.006489970 0.009645797 -0.015092111 -0.000558548 0.007963108 0.020157653 0.002383668 0.014270971 0.005938566 0.001615550 0.030449890 0.015669560 -0.003069393 -0.013693995 0.012665505 0.002242230 -0.073028243 -0.009234792 -0.008257094 -0.003273592 0.018247575 -0.011348662 -0.005497744 -0.016688536 -0.002461386 -0.013210232 0.008250144 0.000281823 -0.009335669 0.001576386 0.000090265 0.000615855 0.007488522 -0.002454326 -0.012042489 0.005219646 0.000766272 0.003311764 0.019795970 0.003489189 0.014970568 -0.014058722 -0.001382822 0.002455746 -0.005248027 0.018039376 0.000819179 -0.011397873 -0.001742125 0.006819948 -0.001975248 0.002480927 -0.002375801 -0.005993493 0.001849834 0.000547950 0.005501736 -0.001993104 -0.005868795 0.002506161 0.000207124 -0.004717380 0.004208253 0.006579750 0.007095813 0.004520920 0.005548348 -0.000406459 -0.005286644 -0.001761503 0.073028243 0.014034894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3515.15181895029 -3515.15193892042 -0.000119970126 -3515.15193858604 0.000000334381 -3515.15223478476 -0.000296198720 -3515.15224134195 -0.000006557196 -3515.15223897365 0.000002368301 -3515.15224334338 -0.000004369724 -3515.15224353675 -0.000000193376 -3515.15224354182 -0.000000005068 -3515.15224354204 -0.000000000222 -3515.15224354214 -0.000000000101 -3515.15224354206 0.000000000085 -3515.15224354 12 3.504037036030e+03 -1.396800115754e+04 4.124109766877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281448 IEndB= 281448 NGot= 939524096 MDV= 939346019 LenX= 939346019 LenY= 939259142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729094 -100.726683 -100.726577 -100.726168 -100.724614 -100.724611 -18.824172 -14.074655 -14.049424 -14.047107 -14.041013 -10.090182 -10.088230 -10.051942 -10.033778 -10.032823 -9.990290 -9.975531 -9.975506 -9.928472 -9.924802 -9.919326 -9.918297 -9.207788 -9.205227 -9.205150 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0.116829 0.127419 0.130715 0.136940 0.147830 0.147908 0.150823 0.163017 0.165992 0.173017 0.181889 0.207816 0.214422 0.220030 0.226384 0.239331 0.242131 0.257188 0.260476 0.264682 0.271119 0.277638 0.289808 0.299770 0.300108 0.302358 0.303084 0.318855 0.322916 0.334416 0.341334 0.347622 0.350690 0.357306 0.362363 0.366715 0.370694 0.375794 0.381173 0.395653 0.400150 0.406877 0.418696 0.421964 0.432301 0.437116 0.439972 0.442050 0.466834 0.468643 0.471877 0.508042 0.519328 0.534989 0.543442 0.552157 0.563184 0.570483 0.574682 0.575441 0.586887 0.590345 0.600455 0.611099 0.615180 0.623597 0.629769 0.641515 0.651874 0.656470 0.669926 0.678635 0.685165 0.689736 0.700637 0.708201 0.729441 0.731581 0.736279 0.745722 0.746899 0.752765 0.763940 0.781463 0.789115 0.793463 0.797998 0.816574 0.823508 0.849501 0.878414 0.881702 0.907850 0.922080 0.932796 0.936217 0.948565 0.976238 0.987868 0.995757 1.009186 1.023607 1.024588 1.044324 1.055411 1.074052 1.085900 1.102902 1.135154 1.155612 1.172707 1.215319 1.237754 1.296435 1.336743 1.368513 1.416520 1.459181 1.489346 1.495666 1.759135 5.843940 5.849981 5.851131 5.852237 5.870166 5.876382 5.882838 5.883293 5.886427 5.886806 5.893186 5.893940 5.897291 5.897389 5.901418 5.902005 5.907810 5.918206 8.578069 8.656626 8.670921 8.700467 8.725989 8.752959 22.273045 22.378546 22.406869 22.417358 22.490561 22.502155 22.522054 22.540838 22.571149 22.649670 22.657037 22.762012 31.432668 31.474870 31.519073 31.529406 41.529784 217.453741 217.541785 217.548742 217.578185 217.609600 217.641015 137.016879 137.016926 137.016921 137.016862 137.016929 137.016929 29.116675 22.043883 22.044436 22.044131 22.044223 15.960943 15.960950 15.956298 15.955116 15.955248 15.955274 15.955409 15.958434 15.954596 15.955930 15.954132 15.955599 21.398346 21.398477 21.398446 21.398280 21.398444 21.398480 20.478064 20.478284 20.478164 20.477877 20.478237 20.478297 20.498156 20.498527 20.498187 20.498151 20.498717 20.498046 20.498817 20.498737 20.498119 20.498156 20.498724 20.498770 2.402013 1.915334 1.964628 2.025193 2.170428 2.337658 2.251346 1.622076 3.134428 3.148196 3.135358 3.149201 1.727678 1.720076 2.107631 1.936477 1.777249 1.946276 1.695524 1.807833 2.365970 1.727913 1.704340 1.619471 1.664416 1.823990 1.414888 1.707415 1.244744 1.959248 1.513973 1.413909 1.714238 2.083244 2.159161 1.333730 1.438297 1.356946 1.635666 1.355984 1.729552 1.679539 1.588063 2.028538 2.244962 2.296625 2.268066 2.348853 1.542051 2.354316 2.375640 1.917265 2.381468 2.455430 2.491458 2.300602 2.628399 2.633269 2.145198 2.159142 1.427516 1.697195 2.132900 2.007829 3.049936 3.031526 2.012747 2.657617 1.620423 2.702052 2.134365 2.515081 1.949426 2.388492 1.315202 1.613404 1.574644 1.899750 2.296971 1.697190 1.711226 1.452956 1.937914 1.445043 1.610331 1.663686 1.762537 1.888639 1.943539 1.851015 1.147914 1.211198 1.760492 1.915271 1.451747 1.731413 1.648867 1.840591 1.304964 2.047936 1.772928 2.091659 1.638344 1.992086 1.895881 1.663544 1.867680 1.564238 1.404322 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34.760757 34.795216 34.775149 34.779797 34.798718 34.816105 57.409483 57.405871 57.412689 57.400273 57.390101 57.381431 57.383984 57.405335 57.405666 57.395300 57.397708 57.382369 80.074373 80.072492 80.069615 80.069524 105.841253 561.665492 561.762232 561.768426 561.800545 561.837167 561.871082 3.504037036030D+03 PT12830.600S Mon May 8 15:12:43 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 27 28 29 30 31 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C C C C C C H H H H H H H H 0.161339 0.166448 0.162140 0.159306 0.168302 0.161929 -0.285423 -0.422859 0.009071 -0.004404 0.115479 0.314001 0.173797 -0.050452 -0.292371 0.313601 0.352656 -0.338311 -0.263791 -0.214064 -0.955266 -0.954533 -0.533257 0.348491 0.280604 0.256188 0.240709 0.238181 0.227909 0.221154 0.243427 0.00000 -100.72461 -18.82417 -14.07466 -14.04942 -14.04711 -14.04101 -10.09018 -10.08823 -10.05194 -10.03378 -10.03282 -9.99029 -9.97553 -9.97551 -9.92847 -9.92480 -9.91933 -9.91830 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1.80086 1.79223 0.22814 0.22736 0.22822 0.80164 0.90065 0.78880 0.74224 0.89836 0.71003 0.74388 1.22395 0.97501 1.01097 1.09729 0.91093 1.79404 1.80116 1.79114 0.22815 0.22729 0.22839 0.81095 0.90490 0.77408 0.77523 0.89109 0.69242 0.74387 1.22396 0.97508 1.01043 1.09955 0.90169 1.80172 1.78295 1.80186 0.22711 0.22922 0.22722 0.91356 0.66792 0.91411 0.89017 0.54887 0.90882 0.74388 1.22395 0.97502 1.01097 1.09709 0.91162 1.79761 1.80355 1.78518 0.22776 0.22706 0.22908 0.85744 0.93593 0.69558 0.84378 0.94171 0.57780 1.13227 0.85946 0.93675 0.90511 1.14704 0.98974 1.30607 0.36717 0.19993 0.47803 1.15908 0.83116 0.82536 0.73351 0.96811 1.03302 1.13728 0.06452 0.20430 0.42556 1.15974 0.83026 0.89035 0.73935 0.92971 1.12191 0.88076 -0.08374 0.27184 0.28844 1.15971 0.83027 0.88863 0.73302 1.05002 1.01020 0.88372 0.11398 0.09449 0.28664 1.15976 0.83023 0.89223 0.74016 1.12644 0.92534 0.88008 0.22373 -0.11689 0.26347 1.17431 0.81404 0.75919 0.32792 0.81137 0.93235 0.85322 -0.07944 -0.08722 0.20471 1.17440 0.81387 0.76942 0.33951 0.95631 0.75332 0.83423 0.00299 -0.01716 0.20162 1.17435 0.81426 0.77976 0.24896 0.87611 0.87134 0.80516 0.06554 0.20336 0.17523 1.17436 0.81403 0.75436 0.55049 0.96303 0.89919 0.76226 0.07142 0.07921 0.22628 1.17441 0.81414 0.77987 0.26272 0.88574 0.87894 0.77839 -0.04997 -0.00704 0.20515 1.17441 0.81414 0.78147 0.25419 0.88115 0.88784 0.77536 0.18068 -0.25502 0.18544 1.17431 0.81413 0.74751 0.52298 0.91040 0.92351 0.80656 0.08888 0.05999 0.27308 1.17439 0.81414 0.75206 0.54314 0.90576 0.93581 0.77150 -0.03667 0.13993 0.24268 1.17441 0.81414 0.75433 0.54156 0.94145 0.90081 0.76122 0.11024 0.00956 0.23151 1.17480 0.81362 0.69586 1.17816 0.76676 0.86207 0.76409 0.18811 0.17330 0.16801 1.17480 0.81364 0.69542 1.17485 0.83166 0.80530 0.75815 0.18272 0.17873 0.16984 1.17436 0.81430 0.74897 0.68976 0.82233 0.84433 0.96537 0.12925 0.15408 0.18253 0.47423 0.14208 0.50525 0.17358 0.51468 0.24023 0.51472 0.25161 0.51506 0.25370 0.51108 0.25879 0.51112 0.25895 0.51205 0.23794 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 29 30 31 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C C C C C C H H H H H H H H 0.116391 0.121859 0.126231 0.119124 0.131903 0.115008 -0.321569 -0.381890 -0.028628 -0.050661 0.075449 0.289554 0.171494 -0.014077 -0.294625 0.277641 0.320342 -0.321349 -0.242739 -0.239220 -0.784799 -0.785115 -0.525283 0.383690 0.321179 0.245097 0.233670 0.231248 0.230128 0.229934 0.250013 0.00000 -2.98545684e+00 -1.01246440e+00 3.65423012e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5883 -2.5734 0.9288 8.0664 -161.9347 -169.9205 -174.8471 10.5842 -2.6646 -1.3918 6.9660 -1.0197 -5.9463 10.5842 -2.6646 -1.3918 -639.6127 -148.9733 15.5540 -225.0373 -76.2768 28.2975 -127.4516 -40.9086 18.9313 22.7716 -10406.2778 -5493.2781 -1050.2432 89.4309 194.1681 -73.8053 447.3294 247.7189 478.4063 -2580.9346 -2003.1688 -1115.0507 117.8977 71.9700 -19.9693 0 -3515.1522435 5.864E-9 2.809E-5 5.1790877,-0.7581363,-4.4209514,7.8690799,-1.981033,-1.0347977 C01 [X(C12H8Cl6N4O1)] -2.9854568 -1.0124644 0.365423 @ -0.000004280 -0.000001718 0.000008185 -0.000001329 -0.000004567 -0.000003518 0.000014597 0.000008404 0.000009991 0.000007916 0.000005982 0.000020799 -0.000014851 -0.000000239 0.000006883 -0.000001317 -0.000008936 0.000002446 -0.000059478 -0.000010871 0.000002763 0.000056157 0.000011294 0.000003478 0.000010605 -0.000020674 0.000002670 0.000067614 0.000106907 -0.000031013 0.000034931 -0.000049745 0.000001119 -0.000010678 0.000023406 -0.000001011 0.000011399 -0.000033742 0.000011674 -0.000032149 -0.000119125 0.000008694 -0.000020273 0.000026458 -0.000009581 -0.000015046 0.000074630 0.000006140 -0.000079733 -0.000019675 0.000025359 -0.000010626 0.000020090 -0.000011248 0.000000176 -0.000019123 0.000002198 0.000005946 -0.000008808 0.000000036 -0.000007117 0.000000094 -0.000046712 0.000006488 0.000000534 -0.000027101 0.000069568 0.000040587 -0.000002771 -0.000022937 -0.000000175 0.000005760 0.000006963 -0.000011746 0.000005875 0.000008434 -0.000001136 0.000008302 -0.000001471 -0.000001626 -0.000006021 0.000003792 0.000003294 -0.000005510 -0.000007604 -0.000010720 0.000010353 -0.000008139 0.000001779 0.000001889 -0.000007558 -0.000000832 -0.000000129 428.8725999999999 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000034969 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H8Cl6N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.8725999999999 0 1 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3619.inp" -scrdir="/scratch/" chk=000034969-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034969 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 35 35 35 35 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 3 3 3 0 2 2 2 2 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 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| 0.000197 0.000049 0.126335 0.030827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.060914e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2824.7020969938 294 656 294 109 109 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 31 31 31 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 0 0 0 428.8725999999999 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018471 0.000000 3.033602 3.012193 0.000000 5.887212 6.923792 4.930430 0.000000 6.997798 7.903150 6.937018 3.014125 0.000000 5.037228 6.988501 5.779356 3.034566 3.017091 0.000000 8.463549 7.379510 8.643760 8.049885 6.321316 7.949472 0.000000 5.954908 5.066945 6.098390 6.003713 4.966640 5.936360 2.599256 0.000000 5.128933 5.279914 5.171519 3.810885 2.940089 3.763124 4.477455 2.319299 0.000000 3.732914 2.933006 3.840896 5.157701 5.287719 5.136412 4.955176 2.390227 2.441577 0.000000 3.174519 4.078107 3.097301 3.113474 4.081944 3.144932 6.620889 4.102229 2.418969 2.420024 0.000000 6.498363 5.059229 6.683801 7.309954 6.379936 7.240793 2.380227 1.418561 3.703037 3.011627 5.176667 0.000000 7.885711 6.441180 8.085400 8.324282 7.010332 8.236847 1.406494 2.401357 4.671088 4.413712 6.457660 1.431460 0.000000 4.802227 4.304942 4.904047 4.881858 4.324076 4.835168 3.925600 1.361339 1.390198 1.379166 2.742400 2.529016 3.727525 0.000000 6.066033 4.148435 6.266551 7.860457 7.369768 7.808623 3.690070 2.520672 4.500216 2.968757 5.375380 1.414130 2.457708 3.138120 0.000000 4.391574 5.106272 4.361106 2.771109 2.817648 2.763355 5.813833 3.524887 1.343697 2.724819 1.371073 4.823222 5.921388 2.306493 5.379119 0.000000 2.762655 2.822677 2.777271 4.354351 5.103258 4.365476 6.171265 3.572152 2.719118 1.351109 1.360343 4.352326 5.737844 2.301011 4.270138 2.290993 0.000000 8.744250 6.991568 8.967201 9.649308 8.417943 9.561244 2.499591 3.711986 6.021374 5.430962 7.644041 2.467475 1.407746 4.970010 2.845859 7.229499 6.781584 0.000000 7.149418 4.961064 7.372300 9.253680 8.718751 9.196344 4.217376 3.782946 5.887745 4.337158 6.755728 2.443310 2.815695 4.541197 1.413379 6.792400 5.595260 2.451001 0.000000 8.414596 6.350243 8.647261 10.060895 9.180825 9.986365 3.763466 4.245344 6.530312 5.393685 7.766911 2.831630 2.436604 5.293439 2.454596 7.599416 6.715584 1.415617 1.410973 0.000000 1.865014 1.850240 1.857929 5.264985 6.494520 5.288031 7.429007 4.866779 4.254536 2.478201 2.451087 5.365234 6.795022 3.720231 4.902172 3.690006 1.535991 7.655033 6.040033 7.324239 0.000000 5.328679 6.493070 5.249121 1.862310 1.843857 1.865431 6.791088 4.797160 2.477888 4.257829 2.454906 6.172687 7.130918 3.729589 6.855661 1.533772 3.683375 8.494375 8.265194 8.991289 4.904375 0.000000 9.901719 8.785701 10.095742 9.278050 7.313834 9.162741 1.465486 4.062165 5.819228 6.419733 8.042995 3.734127 2.464163 5.375670 4.918372 7.162854 7.633923 2.915250 5.147046 4.329398 8.891931 8.017111 0.000000 6.733474 6.062249 6.866155 6.042100 4.540388 5.961204 2.080256 1.028935 2.397803 3.279988 4.594503 2.068362 2.471738 2.019926 3.387243 3.733810 4.320697 3.878591 4.510284 4.706321 5.718887 4.758135 3.455919 0.000000 5.082389 3.060891 5.266835 7.340896 7.215115 7.308052 4.545941 2.780382 4.276536 2.263453 4.664385 2.166250 3.443398 2.892338 1.091138 4.914480 3.437521 3.936928 2.188792 3.449228 3.876794 6.440118 5.867491 3.782311 0.000000 9.800097 8.084531 10.028060 10.467065 9.035689 10.369569 2.786403 4.580475 6.839878 6.464026 8.611143 3.462346 2.179418 5.896078 3.939579 8.100253 7.810578 1.093741 3.440660 2.179051 8.730281 9.285861 2.611051 4.558069 5.030663 0.000000 7.147107 4.724964 7.371304 9.810711 9.525422 9.764411 5.311378 4.680650 6.628178 4.777519 7.172300 3.431020 3.910209 5.245236 2.168934 7.396829 5.911947 3.442920 1.094514 2.176769 6.081674 8.909105 6.221813 5.491097 2.514133 4.344678 0.000000 9.281451 7.093059 9.523893 11.135369 10.268510 11.059564 4.664084 5.339819 7.624408 6.413218 8.808170 3.926576 3.426685 6.378110 3.446539 8.682402 7.714087 2.174003 2.179302 1.094947 8.218755 10.083089 4.990602 5.775943 4.356417 2.500465 2.512738 0.000000 10.178605 9.103207 10.646001 10.029081 7.994883 9.633821 2.127334 4.590671 6.430078 6.869575 8.584333 4.099642 2.779918 5.908535 5.146368 7.759157 8.109994 2.900304 5.199584 4.254747 9.305535 8.650731 1.106221 4.085294 6.135704 2.409872 6.230803 4.786494 0.000000 10.486503 9.101163 10.429159 9.777094 7.991816 9.939779 2.127878 4.599359 6.441389 6.886088 8.602918 4.108146 2.784770 5.921350 5.156052 7.774120 8.128880 2.902997 5.208012 4.260160 9.330859 8.666588 1.106247 4.089885 6.146757 2.406607 6.239746 4.790352 1.812254 0.000000 10.258428 9.386819 10.435801 9.075205 6.871306 8.953371 2.050237 4.432760 5.820171 6.821848 8.167138 4.429256 3.337961 5.637690 5.728478 7.144956 7.937536 3.984570 6.117586 5.391320 9.294685 7.805552 1.099355 3.622973 6.595430 3.705856 7.205711 6.085020 1.805470 1.805301 0.000000 C12H8Cl6N4O 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 0 0 0 428.8725999999999 AuxInfo=1/0/N:23,19,20,15,18,12,13,16,17,14,22,21,4,5,6,1,2,3,8,11,9,10,7/E:(8,9)(11,12)(13,14,15,16,17,18)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,20.2,21.2,22.2/rA:31ClClClClClClONN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHH/rB:;;;;;;;;;;s8;s7s12;s8s9s10;s12;s9s11;s10s11;s13;s15;s18s19;s1s2s3s17;s4s5s6s16;s7;s8;s15;s18;s19;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1822946 0.1140068 0.0770623 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= 15931 NPrTT= 76746 LenC2= 12130 LenP2D= 35416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.90D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 277 277 277 277 277 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -3514.82110348830 -3513.83472493069 0.986378557609 -3514.87270311349 -1.037978182800 -3515.02484739338 -0.152144279888 -3515.11018620632 -0.085338812942 -3515.14579310712 -0.035606900798 -3515.15067208995 -0.004878982828 -3515.15209756697 -0.001425477022 -3515.15214908926 -0.000051522288 -3515.15216141363 -0.000012324368 -3515.15216287513 -0.000001461500 -3515.15215607701 0.000006798115 -3515.15216414778 -0.000008070763 -3515.15216111339 0.000003034383 -3515.15216484373 -0.000003730339 -3515.15216490354 -0.000000059812 -3515.15216490610 -0.000000002559 -3515.15216490637 -0.000000000267 -3515.15216490638 -0.000000000013 -3515.15216490651 -0.000000000128 -3515.15216491 20 3.504036905167e+03 -1.396800074176e+04 4.124109574688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281920 IEndB= 281920 NGot= 939524096 MDV= 939345547 LenX= 939345547 LenY= 939258670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.10D-14 1.04D-09 XBig12= 1.03D+03 2.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.10D-14 1.04D-09 XBig12= 3.12D+02 3.44D+00. 93 vectors produced by pass 2 Test12= 2.10D-14 1.04D-09 XBig12= 2.60D+00 1.82D-01. 93 vectors produced by pass 3 Test12= 2.10D-14 1.04D-09 XBig12= 8.76D-03 7.95D-03. 84 vectors produced by pass 4 Test12= 2.10D-14 1.04D-09 XBig12= 6.31D-06 2.50D-04. 33 vectors produced by pass 5 Test12= 2.10D-14 1.04D-09 XBig12= 1.21D-09 3.51D-06. 3 vectors produced by pass 6 Test12= 2.10D-14 1.04D-09 XBig12= 2.90D-13 9.25D-08. 1 vectors produced by pass 7 Test12= 2.10D-14 1.04D-09 XBig12= 5.28D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 493 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.185 1.573 241.297 0.342 -0.396 141.603 671.082 -2.948 451.879 1.189 -1.106 271.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3445.800S Mon May 8 15:27:20 2017 -100.72910 -100.72668 -100.72658 -100.72617 -100.72462 -100.72461 -18.82416 -14.07465 -14.04943 -14.04711 -14.04102 -10.09018 -10.08823 -10.05195 -10.03379 -10.03284 -9.99029 -9.97553 -9.97550 -9.92847 -9.92480 -9.91932 -9.91829 -9.20779 -9.20522 -9.20515 -9.20492 -9.20318 -9.20316 -7.03467 -7.03210 -7.03210 -7.03187 -7.03007 -7.03003 -7.01940 -7.01909 -7.01693 -7.01687 -7.01655 -7.01655 -7.01638 -7.01605 -7.01492 -7.01490 -7.01449 -7.01445 -1.00054 -0.99384 -0.92324 -0.89250 -0.86374 -0.84731 -0.84510 -0.79217 -0.76856 -0.76707 -0.76598 -0.76488 -0.71829 -0.70254 -0.68712 -0.66647 -0.65341 -0.61837 -0.57980 -0.56381 -0.55230 -0.54490 -0.51514 -0.50342 -0.48386 -0.46767 -0.46506 -0.44368 -0.43950 -0.43861 -0.43471 -0.42512 -0.42356 -0.42183 -0.41666 -0.41114 -0.39528 -0.38367 -0.35986 -0.35033 -0.34765 -0.33266 -0.32957 -0.31272 -0.30819 -0.30733 -0.30585 -0.30307 -0.30003 -0.29752 -0.29222 -0.28760 -0.28494 -0.28127 -0.27877 -0.27452 -0.26815 -0.26600 -0.24662 -0.24240 -0.23218 -0.20677 -0.12940 -0.11396 -0.09379 -0.09137 -0.05569 -0.05337 -0.04609 -0.04385 -0.02305 -0.01462 0.01038 0.04927 0.06958 0.07700 0.08608 0.09307 0.10580 0.11683 0.12742 0.13071 0.13690 0.14784 0.14791 0.15073 0.16285 0.16599 0.17302 0.18188 0.20774 0.21413 0.21999 0.22639 0.23934 0.24211 0.25718 0.26047 0.26475 0.27113 0.27765 0.28981 0.29977 0.30011 0.30236 0.30310 0.31884 0.32280 0.33438 0.34132 0.34761 0.35071 0.35732 0.36237 0.36667 0.37069 0.37576 0.38114 0.39571 0.40016 0.40686 0.41870 0.42191 0.43231 0.43711 0.43998 0.44213 0.46674 0.46862 0.47194 0.50805 0.51932 0.53500 0.54348 0.55215 0.56319 0.57048 0.57465 0.57543 0.58690 0.59035 0.60045 0.61111 0.61509 0.62359 0.62977 0.64147 0.65187 0.65646 0.66992 0.67859 0.68517 0.68975 0.70066 0.70821 0.72944 0.73155 0.73625 0.74573 0.74688 0.75273 0.76396 0.78140 0.78912 0.79344 0.79798 0.81658 0.82351 0.84948 0.87840 0.88172 0.90783 0.92207 0.93276 0.93618 0.94858 0.97619 0.98787 0.99571 1.00916 1.02360 1.02460 1.04426 1.05533 1.07393 1.08585 1.10286 1.13511 1.15564 1.17270 1.21531 1.23772 1.29628 1.33658 1.36851 1.41652 1.45921 1.48928 1.49566 1.75917 5.84395 5.84997 5.85115 5.85224 5.87017 5.87640 5.88284 5.88333 5.88646 5.88685 5.89319 5.89394 5.89734 5.89739 5.90142 5.90201 5.90780 5.91826 8.57807 8.65662 8.67092 8.70046 8.72598 8.75295 22.27304 22.37854 22.40686 22.41734 22.49058 22.50215 22.52205 22.54084 22.57115 22.64967 22.65704 22.76201 31.43266 31.47487 31.51907 31.52940 41.52979 217.45374 217.54179 217.54874 217.57818 217.60960 217.64101 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 29 30 31 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C C C C C C H H H H H H H H 0.116330 0.121881 0.126207 0.119125 0.131921 0.115042 -0.321584 -0.381810 -0.028330 -0.050513 0.075651 0.289833 0.171480 -0.014226 -0.294965 0.277328 0.320207 -0.321454 -0.242820 -0.239177 -0.784756 -0.785156 -0.525160 0.383667 0.321260 0.245115 0.233698 0.231222 0.230106 0.229910 0.249967 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 19 20 21 22 23 Cl Cl Cl Cl Cl Cl O N N N N C C C C C C C C C C C C 0.116330 0.121881 0.126207 0.119125 0.131921 0.115042 -0.321584 0.001857 -0.028330 -0.050513 0.075651 0.289833 0.171480 -0.014226 0.026295 0.277328 0.320207 -0.076339 -0.009122 -0.007955 -0.784756 -0.785156 0.184823 0.00000 3.05743062e+00 -8.51117087e-01 -1.36624102e-02 3.56185457e+02 1.57281958e+00 2.41297099e+02 3.42115929e-01 -3.96050182e-01 1.41602886e+02 -9.6028 -1.0782 -0.0007 0.0015 0.0016 3.7486 6.3852 12.6262 24.9282 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 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|A|A|A|A|A|A|A|A|A -7.5142 12.3838 24.9121 43.9705 53.1113 68.6894 75.8969 94.3657 110.5983 135.2052 151.2917 153.9287 163.9565 180.3109 202.7024 212.2432 223.3523 232.0229 246.6411 252.0231 278.7091 279.4365 302.4888 304.0495 328.3131 343.7220 380.9369 393.0216 436.0304 462.0667 482.8841 552.8798 555.6408 590.4946 606.7173 645.1293 655.2657 667.1573 731.1929 740.2663 742.4386 751.4779 758.1696 768.4474 773.0509 803.6924 824.5048 844.7089 845.3583 861.2207 899.5822 948.0477 993.3557 994.3688 1004.2181 1022.4812 1043.1381 1108.4820 1118.0130 1149.7639 1173.0087 1176.4789 1204.8240 1253.8551 1282.0638 1302.2160 1326.1507 1366.8823 1404.4311 1434.0018 1452.4275 1464.8288 1467.6378 1469.8814 1489.2586 1505.0272 1574.1736 1608.4086 1610.6082 2972.2755 3065.4371 3134.0153 3140.9311 3159.2883 3173.6952 3192.8627 3460.0769 27.0978 26.5416 4.9604 8.9351 8.1102 9.4949 21.7092 3.4407 19.1515 6.3202 4.8223 18.2927 11.9377 30.7449 1.9835 9.0219 11.8161 7.6447 2.3891 26.9996 5.2904 17.2267 10.0394 13.2122 5.4161 13.8520 24.1801 20.0821 11.2796 3.3636 6.5161 5.6855 3.7990 7.2137 13.4227 10.6443 10.5006 9.6947 4.1555 6.2390 8.7753 6.7603 1.2865 11.8908 9.3218 9.9139 2.4303 2.2762 5.6508 1.3957 13.6258 1.3451 8.5594 1.3054 9.3486 9.4597 2.0919 2.2464 1.2548 1.4618 3.4509 1.0763 2.8014 2.6988 3.5774 2.8987 4.4047 5.0705 6.7732 1.3667 2.1731 3.6241 1.0498 1.2262 1.8784 4.2315 6.3890 6.9196 5.0127 1.0322 1.1048 1.1004 1.0863 1.0916 1.0972 1.0960 1.0752 0.0009 0.0024 0.0018 0.0102 0.0135 0.0264 0.0737 0.0181 0.1380 0.0681 0.0650 0.2554 0.1891 0.5889 0.0480 0.2395 0.3473 0.2425 0.0856 1.0104 0.2421 0.7925 0.5412 0.7196 0.3440 0.9642 2.0673 1.8276 1.2635 0.4231 0.8952 1.0239 0.6910 1.4820 2.9111 2.6101 2.6564 2.5424 1.3090 2.0144 2.8499 2.2493 0.4357 4.1370 3.2822 3.7729 0.9734 0.9569 2.3792 0.6099 6.4967 0.7123 4.9763 0.7605 5.5546 5.8269 1.3411 1.6263 0.9241 1.1386 2.7976 0.8777 2.3959 2.4999 3.4644 2.8961 4.5640 5.5816 7.8713 1.6558 2.7009 4.5816 1.3322 1.5609 2.4545 5.6472 9.3280 10.5469 7.6612 5.3729 6.1165 6.3682 6.3144 6.4196 6.5112 6.5830 7.5846 0.0040 0.0097 0.1492 0.3010 0.3665 1.4388 0.0700 5.3220 0.4883 0.2964 0.1926 0.4496 2.5630 0.0393 0.9390 0.2744 0.2682 1.5798 1.5185 0.1082 2.1983 0.1649 1.2433 1.6717 0.2218 1.7216 0.7440 0.9107 1.3728 5.9547 5.0292 14.7287 0.1337 40.5985 0.7793 171.4355 106.3349 48.3866 50.1342 59.0231 104.0515 12.9461 97.5878 2.8477 44.1133 37.5056 90.0340 41.8190 20.3692 1.1058 46.9694 5.7692 61.6125 1.9756 57.7482 47.9161 8.0753 30.7314 0.1297 0.2137 4.6126 12.7624 62.3680 116.8546 38.9619 15.4732 6.5027 128.7215 128.6950 7.8851 38.9124 170.6194 15.2811 84.8646 28.1345 436.7512 822.8023 31.8074 131.7664 70.7631 37.8467 14.5370 1.1933 16.6396 15.1104 20.5303 147.0020 17 17 17 17 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 -0.01 0.11 0.00 0.00 0.07 -0.03 0.01 0.11 0.35 -0.21 -0.30 0.01 -0.01 0.43 -0.37 0.22 -0.26 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.16 0.04 -0.01 -0.18 -0.03 0.01 -0.18 0.01 0.00 -0.16 -0.44 -0.05 -0.22 0.03 0.01 0.46 0.38 0.04 -0.29 0.00 -0.01 0.07 0.00 0.00 0.09 0.00 0.02 0.07 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 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