Gaussian 09 GINC-KIMIK2079 CBGUSER 000188000 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0985999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26640.inp" -scrdir="/scratch/" chk=000188000.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000188000 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 11 19 5 7 8 6 9 10 11 12 13 14 9 21 10 22 23 24 15 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 1.7199 1.7234 1.4792 1.4028 1.4029 1.4817 1.4029 1.4029 1.4038 1.4043 1.4027 1.4028 1.396 1.0894 1.396 1.0894 1.0896 1.0896 1.3971 1.3969 1.0916 1.3975 1.0886 1.3975 1.089 1.3963 1.0913 1.3979 1.0904 1.3987 1.0888 1.3988 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 5 5 7 6 6 9 3 3 11 4 4 13 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 5 5 16 6 6 17 6 6 18 11 11 19 12 12 19 13 13 20 14 14 20 2 2 15 17 17 18 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 9 10 10 11 12 12 13 14 14 9 21 21 10 22 22 7 23 23 8 24 24 5 15 15 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 15 16 16 18 32 32 119.9596 119.9591 120.0799 120.0341 120.0333 119.9325 121.0597 120.3107 118.6296 120.0306 119.9584 120.011 119.9255 119.9635 120.11 119.9255 119.963 120.1106 120.0684 119.8263 120.1052 120.0684 119.8256 120.1059 119.4361 118.6276 121.9364 120.669 119.3897 119.9413 119.8373 119.908 120.2546 119.8383 119.8849 120.2768 117.7249 121.0586 121.2165 118.9364 120.5783 120.4853 120.1798 119.8462 119.974 120.1792 119.8395 119.9813 118.8428 119.0535 122.1038 119.9544 120.0247 120.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 3 3 21 21 3 3 22 22 1 1 5 5 5 5 25 25 6 6 26 26 6 6 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 12 11 12 9 21 9 21 10 22 10 22 13 14 13 14 7 23 7 23 8 24 8 24 1 15 1 15 16 25 16 25 17 26 17 26 18 27 18 27 4 23 4 23 4 24 4 24 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 2 16 2 16 2 15 2 15 18 32 18 32 17 32 17 32 -90.2166 89.783 90.2178 -89.7826 -179.5237 0.8372 0.0413 -179.5977 179.524 -0.8371 -0.0411 179.5979 -90.058 89.9419 90.0628 -89.9373 -179.9191 -0.0608 -0.0398 179.8185 179.9193 0.061 0.04 -179.8183 -0.0008 179.9998 179.9996 0.0003 -179.9999 -0.0006 -0.0003 179.999 179.9999 0.0001 0.0 -179.9998 179.9999 0.0001 -0.0002 180.0 -0.0009 -179.8587 179.6377 -0.2202 0.0004 179.8583 -179.638 0.2199 -179.9991 -0.0005 0.0003 179.9989 -0.0002 180.0 -179.9995 0.0007 0.0002 180.0 179.9999 -0.0003 0.0004 -179.9998 -179.9998 0.0 179.9994 -0.0007 0.0008 -179.9993 -179.9995 0.0007 0.0004 -179.9995 0.0 179.9998 -179.9998 0.0 -0.0002 179.9999 179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9555 LenP2D= 30483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.02D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01007 0.01041 0.01699 0.01717 0.01728 0.01765 0.02047 0.02050 0.02060 0.02073 0.02077 0.02081 0.02084 0.02085 0.02090 0.02096 0.02096 0.02104 0.02105 0.02108 0.02108 0.02110 0.02112 0.02114 0.02115 0.02122 0.02127 0.02128 0.02133 0.14600 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16181 0.22000 0.22000 0.22006 0.22438 0.22966 0.23510 0.24109 0.24502 0.24989 0.24994 0.25000 0.25000 0.25013 0.25092 0.27405 0.33395 0.34460 0.34631 0.34699 0.34782 0.34863 0.34868 0.34881 0.34887 0.34913 0.34950 0.34952 0.34972 0.35019 0.35043 0.41582 0.41606 0.41639 0.41648 0.41674 0.41987 0.45119 0.45146 0.45202 0.45329 0.45524 0.45599 0.45715 0.45877 0.46067 0.46121 0.46235 0.49712 RFO step: Lambda=-1.17763226D-06. 1 2 0.00067227 0.00000027 0.00000015 0.00000009 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 R33 R34 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 A53 A54 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.44315 3.44281 2.83463 2.67882 2.67882 2.83853 2.68125 2.68125 2.67789 2.68490 2.68262 2.68269 2.66843 2.07080 2.66843 2.07080 2.07070 2.07070 2.66441 2.66834 2.06923 2.67167 2.07140 2.67154 2.07128 2.65888 2.06485 2.66045 2.06600 2.67235 2.07111 2.67239 2.07105 2.07092 2.10536 2.10536 2.07227 2.10839 2.10839 2.06640 2.14936 2.09624 2.03758 2.10672 2.10320 2.07326 2.10473 2.08646 2.09198 2.10473 2.08646 2.09198 2.10912 2.08227 2.09180 2.10912 2.08227 2.09180 2.09235 2.04659 2.14424 2.13254 2.06635 2.08430 2.10531 2.08247 2.09541 2.10501 2.08216 2.09601 2.05856 2.10902 2.11560 2.06646 2.11013 2.10660 2.09767 2.09029 2.09523 2.09800 2.08999 2.09520 2.07091 2.08530 2.12698 2.08713 2.09804 2.09802 -1.58166 1.55993 1.58170 -1.55989 -3.12354 0.02411 -0.00330 -3.13884 3.12354 -0.02411 0.00330 3.13884 -1.57313 1.56847 1.57345 -1.56814 -3.13474 0.00433 0.00199 3.14106 3.13474 -0.00434 -0.00199 -3.14106 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00067 -3.13839 3.13618 -0.00287 -0.00067 3.13839 -3.13618 0.00288 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -0.00020 -0.00016 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 -0.00017 0.00015 -0.00008 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00012 0.00001 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 0.00009 -0.00014 -0.00018 -0.00004 -0.00006 -0.00003 -0.00006 -0.00002 -0.00005 -0.00005 -0.00005 0.00011 -0.00006 -0.00006 0.00012 0.00005 -0.00007 0.00003 -0.00003 -0.00006 0.00009 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00012 -0.00004 0.00016 -0.00014 0.00008 0.00006 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00028 0.00016 0.00013 0.00005 0.00001 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00019 0.00019 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00061 -0.00011 -0.00004 -0.00004 -0.00008 -0.00003 -0.00003 -0.00015 0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00008 -0.00006 -0.00009 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00015 0.00002 -0.00017 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 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-0.00011 -0.00025 0.00031 -0.00014 -0.00005 -0.00006 -0.00011 -0.00006 -0.00011 -0.00009 -0.00009 0.00033 0.00002 -0.00009 -0.00009 -0.00016 -0.00010 -0.00015 0.00028 -0.00035 -0.00034 -0.00007 -0.00009 -0.00006 -0.00009 -0.00005 -0.00013 -0.00022 -0.00022 0.00046 -0.00026 -0.00026 0.00052 0.00009 -0.00034 0.00026 -0.00013 -0.00026 0.00039 -0.00023 0.00010 0.00013 -0.00023 0.00010 0.00013 -0.00026 0.00014 0.00012 -0.00026 0.00014 0.00012 -0.00039 -0.00010 0.00049 -0.00064 0.00038 0.00027 -0.00026 0.00026 0.00000 -0.00023 0.00024 -0.00001 -0.00096 0.00058 0.00038 0.00029 0.00009 -0.00038 -0.00002 0.00009 -0.00007 -0.00006 0.00012 -0.00006 0.00013 -0.00070 0.00057 0.00018 -0.00008 -0.00010 0.00061 0.00060 -0.00059 -0.00059 -0.00065 -0.00071 0.00051 0.00045 0.00065 0.00072 -0.00051 -0.00045 0.00046 0.00046 -0.00026 -0.00026 -0.00079 -0.00078 -0.00009 -0.00008 0.00079 0.00078 0.00009 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00028 -0.00001 0.00007 -0.00006 -0.00005 0.00010 -0.00005 -0.00004 -0.00082 0.00086 0.00017 -0.00008 -0.00009 0.00058 0.00057 -0.00056 -0.00056 -0.00060 -0.00062 0.00050 0.00048 0.00060 0.00063 -0.00050 -0.00048 0.00044 0.00044 -0.00023 -0.00023 -0.00076 -0.00075 -0.00011 -0.00009 0.00076 0.00074 0.00011 0.00009 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 -0.00020 -0.00022 -0.00018 -0.00020 0.00020 0.00022 0.00017 0.00020 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 3.44346 3.44251 2.83415 2.67872 2.67872 2.83836 2.68111 2.68111 2.67748 2.68526 2.68246 2.68261 2.66834 2.07067 2.66834 2.07067 2.07061 2.07061 2.66467 2.66838 2.06914 2.67155 2.07124 2.67140 2.07112 2.65908 2.06444 2.66002 2.06588 2.67223 2.07103 2.67227 2.07098 2.07077 2.10514 2.10514 2.07272 2.10815 2.10815 2.06688 2.14960 2.09592 2.03767 2.10662 2.10294 2.07362 2.10450 2.08657 2.09209 2.10450 2.08657 2.09209 2.10888 2.08240 2.09190 2.10888 2.08240 2.09190 2.09179 2.04631 2.14508 2.13192 2.06670 2.08457 2.10506 2.08272 2.09541 2.10479 2.08239 2.09600 2.05724 2.10977 2.11618 2.06662 2.11025 2.10631 2.09766 2.09036 2.09517 2.09795 2.09009 2.09515 2.07086 2.08448 2.12784 2.08729 2.09797 2.09793 -1.58108 1.56051 1.58114 -1.56045 -3.12414 0.02349 -0.00280 -3.13836 3.12414 -0.02348 0.00280 3.13836 -1.57269 1.56890 1.57322 -1.56837 -3.13550 0.00359 0.00188 3.14096 3.13550 -0.00360 -0.00187 -3.14097 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00047 -3.13861 3.13600 -0.00307 -0.00047 3.13861 -3.13601 0.00307 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000061 0.002740 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.181988e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 11 19 5 7 8 6 9 10 11 12 13 14 9 21 10 22 23 24 15 16 25 17 26 18 27 19 28 19 29 20 30 20 31 32 1.822 1.8219 1.5 1.4176 1.4176 1.5021 1.4189 1.4189 1.4171 1.4208 1.4196 1.4196 1.4121 1.0958 1.4121 1.0958 1.0958 1.0958 1.4099 1.412 1.095 1.4138 1.0961 1.4137 1.0961 1.407 1.0927 1.4078 1.0933 1.4141 1.096 1.4142 1.096 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 A53 A54 5 5 7 6 6 9 3 3 11 4 4 13 3 3 9 3 3 10 4 4 7 4 4 8 1 1 5 5 5 16 6 6 17 6 6 18 11 11 19 12 12 19 13 13 20 14 14 20 2 2 15 17 17 18 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 8 9 10 10 11 12 12 13 14 14 9 21 21 10 22 22 7 23 23 8 24 24 5 15 15 16 25 25 17 26 26 18 27 27 19 28 28 19 29 29 20 30 30 20 31 31 15 16 16 18 32 32 120.6282 120.6281 118.7323 120.8018 120.8018 118.3958 123.1493 120.1057 116.745 120.7063 120.5046 118.789 120.5923 119.5455 119.8613 120.5923 119.5455 119.8614 120.8435 119.3052 119.8512 120.8435 119.3052 119.8512 119.8827 117.2612 122.8561 122.1853 118.3931 119.4216 120.6251 119.3166 120.0582 120.6084 119.2992 120.0924 117.947 120.8381 121.2149 118.3996 120.9014 120.6991 120.1876 119.7647 120.0477 120.2063 119.7474 120.0463 118.6542 119.4787 121.8671 119.5836 120.2089 120.2075 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 7 7 8 8 5 5 8 8 5 5 7 7 9 9 10 10 6 6 10 10 6 6 9 9 3 3 12 12 3 3 11 11 4 4 14 14 4 4 13 13 3 3 21 21 3 3 22 22 1 1 5 5 5 5 25 25 6 6 26 26 6 6 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 11 12 11 12 9 21 9 21 10 22 10 22 13 14 13 14 7 23 7 23 8 24 8 24 1 15 1 15 16 25 16 25 17 26 17 26 18 27 18 27 4 23 4 23 4 24 4 24 19 28 19 28 19 29 19 29 20 30 20 30 20 31 20 31 2 16 2 16 2 15 2 15 18 32 18 32 17 32 17 -90.6225 89.3776 90.6246 -89.3752 -178.9655 1.3816 -0.1893 -179.8422 178.9655 -1.3815 0.1893 179.8423 -90.1335 89.8665 90.1523 -89.8477 -179.6071 0.2484 0.1138 179.9693 179.6071 -0.2486 -0.1138 -179.9696 0.0 180.0001 179.9999 0.0 179.9999 0.0 0.0 180.0002 -180.0 -0.0001 0.0 179.9999 -180.0 -0.0001 0.0 179.9999 0.0381 -179.8166 179.69 -0.1647 -0.0382 179.8168 -179.6901 0.1649 -179.9999 0.0003 -0.0001 -179.9999 0.0 -180.0 -180.0001 -0.0001 -0.0001 179.9999 -179.9999 0.0 -0.0001 179.9999 -179.9999 0.0 180.0001 0.0001 -0.0001 -180.0001 -180.0 -0.0001 -0.0001 179.9999 0.0 -179.9999 -179.9999 0.0001 0.0 -180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0985999999998 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368996 0.000000 3.021050 5.992151 0.000000 4.966000 8.790845 2.798766 0.000000 2.702191 4.512963 1.479191 4.277932 0.000000 6.262458 10.272571 4.280506 1.481741 5.759672 0.000000 3.608345 6.802174 1.402847 2.424783 2.495701 3.780621 0.000000 3.608351 6.802168 1.402855 2.424784 2.495703 3.780613 2.430786 0.000000 4.556802 8.179369 2.422979 1.402915 3.776402 2.498924 1.396017 2.802405 0.000000 4.556799 8.179356 2.422979 1.402923 3.776397 2.498922 2.802405 1.396009 2.429100 0.000000 1.719873 3.977739 2.510267 5.149432 1.403830 6.599805 3.371620 3.371629 4.631075 4.631074 0.000000 3.999166 3.989932 2.501387 5.127180 1.404339 6.575709 3.358474 3.358472 4.611559 4.611552 2.414981 0.000000 7.461093 11.036986 5.129186 2.498716 6.573807 1.402722 4.614560 4.614576 3.358796 3.358828 7.585234 7.163176 0.000000 6.523521 11.044754 5.126335 2.497858 6.574513 1.402782 4.611864 4.611831 3.356953 3.356914 7.191670 7.565072 2.429773 0.000000 2.685562 2.690930 3.802740 6.518896 2.448982 7.979776 4.635156 4.635163 5.955189 5.955187 1.397083 2.816131 8.924587 8.588662 0.000000 4.509527 2.695198 3.787055 6.495471 2.434056 7.955024 4.617497 4.617494 5.933646 5.933639 2.789659 1.396869 8.559973 8.903437 2.445092 0.000000 8.680242 12.427021 6.494326 3.780049 7.950913 2.423086 5.933278 5.933287 4.614031 4.614052 8.920257 8.560685 1.397512 2.799665 10.275604 9.957484 0.000000 7.891487 12.433851 6.492040 3.779451 7.951451 2.423102 5.931150 5.931119 4.612660 4.612627 8.589112 8.898604 2.799688 1.397458 9.986114 10.253281 2.422129 0.000000 3.972281 1.723357 4.268802 7.067519 2.789612 8.549253 5.115837 5.115835 6.480195 6.480187 2.390904 2.407303 9.327497 9.332395 1.396263 1.397941 10.714536 10.718739 0.000000 8.870294 13.071149 7.079095 4.280331 8.558262 2.798590 6.493284 6.493272 5.128403 5.128397 9.365749 9.340274 2.423800 2.423775 10.754348 10.728521 1.398722 1.398755 11.347838 0.000000 3.767936 6.514698 2.163608 3.413004 2.706823 4.656172 1.089358 3.417353 2.159023 3.891745 3.413339 3.410093 5.428101 5.422560 4.499139 4.488416 6.700723 6.696211 4.921862 7.252940 0.000000 3.767938 6.514672 2.163609 3.413011 2.706812 4.656170 3.417348 1.089359 3.891746 2.159023 3.413343 3.410075 5.428134 5.422520 4.499138 4.488398 6.700747 6.696173 4.921845 7.252932 4.316127 0.000000 5.293913 8.901042 3.411864 2.162371 4.652925 2.707590 2.159142 3.891958 1.089563 3.415456 5.443426 5.424701 3.406549 3.403575 6.721372 6.700555 4.481432 4.479152 7.241115 4.932021 2.489022 4.981297 0.000000 5.293915 8.901035 3.411871 2.162372 4.652927 2.707572 3.891959 2.159143 3.415451 1.089564 5.443434 5.424703 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1.409946 2.822661 9.101123 8.779854 0.000000 4.633061 2.797425 3.843320 6.600954 2.479853 8.079127 4.688379 4.688362 6.015727 6.015714 2.811510 1.412024 8.699477 9.052872 2.460353 0.000000 8.938606 12.705686 6.618144 3.839274 8.094351 2.461466 6.033325 6.033406 4.695798 4.695901 9.109918 8.702400 1.413788 2.823597 10.471718 10.113231 0.000000 8.129631 12.729061 6.608653 3.837416 8.090157 2.461228 6.026075 6.025994 4.692126 4.692021 8.783666 9.038786 2.823220 1.413716 10.193553 10.418735 2.444238 0.000000 4.077652 1.821858 4.338395 7.198504 2.838644 8.700488 5.205291 5.205287 6.585805 6.585802 2.413937 2.422153 9.492320 9.511867 1.407016 1.407850 10.897157 10.914076 0.000000 9.129592 13.370014 7.211018 4.350112 8.710962 2.848029 6.602361 6.602361 5.220898 5.220897 9.569950 9.492750 2.451373 2.451563 10.968191 10.900356 1.414145 1.414170 11.548434 0.000000 3.905934 6.698986 2.177690 3.451426 2.743108 4.714897 1.095819 3.433705 2.176157 3.913604 3.483363 3.454376 5.509859 5.498448 4.584740 4.560453 6.799786 6.790403 5.010299 7.360883 0.000000 3.905992 6.698978 2.177690 3.451426 2.743106 4.714897 3.433705 1.095819 3.913604 2.176157 3.483388 3.454341 5.510016 5.498290 4.584756 4.560422 6.799913 6.790275 5.010292 7.360883 4.340903 0.000000 5.466938 9.101948 3.447948 2.176198 4.709464 2.744848 2.176007 3.913564 1.095770 3.431156 5.546684 5.481976 3.462795 3.460084 6.834364 6.780565 4.559828 4.557602 7.345532 5.022873 2.503105 5.009370 0.000000 5.466981 9.101942 3.447948 2.176198 4.709463 2.744848 3.913564 2.176007 3.431156 1.095770 5.546701 5.481953 3.463044 3.459833 6.834376 6.780544 4.560016 4.557412 7.345527 5.022871 5.009370 2.503105 4.337406 0.000000 4.976799 4.967918 2.714555 4.974325 2.167302 6.360843 3.419153 3.419119 4.501075 4.501049 3.408738 1.094987 6.773054 7.508909 3.917647 2.170678 8.175739 8.795022 3.415776 9.092277 3.562399 3.562341 5.279055 5.279015 0.000000 7.812206 10.889189 5.039783 2.743930 6.419215 2.177280 4.563084 4.563274 3.463354 3.463604 7.605083 6.805766 1.096140 3.436419 8.884447 8.198004 2.180082 3.919360 9.117369 3.444326 5.341723 5.342010 3.588175 3.588601 6.159791 0.000000 6.042342 10.937479 5.017609 2.739445 6.409780 2.177067 4.546053 4.545863 3.454580 3.454330 6.889821 7.544247 3.436233 1.096074 8.290008 8.851283 3.919670 2.180329 9.153166 3.444628 5.320481 5.320193 3.583245 3.582818 7.523688 4.340535 0.000000 2.886250 2.923380 4.746757 7.431137 3.468761 8.882586 5.543971 5.543987 6.845456 6.845468 2.182053 3.915322 9.926535 9.393733 1.092672 3.452134 11.268610 10.801983 2.183380 11.668979 5.365113 5.365143 7.574871 7.574893 5.010306 9.786528 8.802620 0.000000 5.726251 2.934510 4.715828 7.346373 3.469352 8.787744 5.494063 5.494039 6.770456 6.770438 3.904788 2.185105 9.275409 9.849282 3.449069 1.093281 10.681654 11.183598 2.179195 11.564107 5.333998 5.333955 7.495887 7.495856 2.511434 8.669710 9.728954 4.353878 0.000000 9.872629 13.360216 7.378607 4.714825 8.818803 3.451054 6.800347 6.800474 5.507999 5.508155 9.916780 9.295115 2.176793 3.919569 11.247538 10.693936 1.095984 3.439085 11.572214 2.180161 7.529206 7.529410 5.336681 5.336966 8.666701 2.506913 5.015641 12.092381 11.176524 0.000000 8.538741 13.399743 7.363463 4.712127 8.811961 3.450736 6.788904 6.788776 5.502426 5.502268 9.378666 9.849562 3.919159 2.176515 10.783467 11.203437 3.439040 1.095950 11.600547 2.180140 7.514131 7.513927 5.333292 5.333005 9.685277 5.015297 2.507071 11.309657 12.018132 4.347371 0.000000 10.177354 14.465855 8.306895 5.445994 9.806843 3.943912 7.682045 7.682045 6.291707 6.291706 10.658143 10.580472 3.445054 3.445160 12.058329 11.989314 2.181806 2.181814 12.644295 1.095883 8.414243 8.414242 6.029936 6.029934 10.160391 4.350480 4.350747 12.748387 12.640930 2.514326 2.514287 0.000000 0.9815529 0.0982321 0.0922399 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 58424 LenC2= 9462 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.90D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1611.79553745078 -1611.89547412826 -0.099936677481 -1612.07941750395 -0.183943375690 -1612.07886658967 0.000550914284 -1612.10462084410 -0.025754254430 -1612.10601433574 -0.001393491641 -1612.10608952819 -0.000075192447 -1612.10612104429 -0.000031516106 -1612.10615706293 -0.000036018642 -1612.10616562625 -0.000008563318 -1612.10616479854 0.000000827711 -1612.10616587989 -0.000001081352 -1612.10616589932 -0.000000019430 -1612.10616590012 -0.000000000795 -1612.10616590020 -0.000000000081 -1612.10616590027 -0.000000000067 -1612.10616590 16 1.606950194260e+03 -6.881202170104e+03 2.118197072424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. -5.96754805e-01 4.64581615e-01 2.17219712e-05 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 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020086688 -0.042957412 -0.000000891 0.046428291 0.001213002 -0.000000450 0.005703991 0.001993011 0.000003821 -0.007713102 -0.000213923 0.000004483 -0.004566090 0.001814717 -0.000000857 0.007798122 0.000154991 -0.000001077 0.002849489 0.000342125 -0.005651427 0.002857200 0.000341818 0.005647936 -0.002366542 0.000006976 -0.006328615 -0.002373877 0.000006045 0.006325062 0.015082341 0.025778754 0.000000869 -0.002167177 0.004861829 -0.000000718 0.001337969 0.005653836 -0.000000739 0.001837618 -0.005862571 0.000000829 0.002889107 -0.003708403 0.000001344 0.002641251 0.008840720 0.000000522 -0.006016365 0.008983753 0.000000266 -0.005601029 -0.009236491 -0.000000077 -0.024373762 -0.000201307 -0.000000536 -0.010578193 -0.000251465 0.000000565 0.002720998 0.000126982 -0.003253179 0.002720246 0.000126745 0.003253029 -0.002678360 -0.000002976 -0.003006609 -0.002677070 -0.000002883 0.003006440 -0.001506013 0.001248136 0.000000591 0.002818761 0.003795186 0.000000038 0.002852626 -0.003450833 -0.000000062 0.000765577 -0.000884386 -0.000000664 0.001898828 0.001647648 0.000000071 -0.002734219 0.004158603 -0.000000101 -0.002514025 -0.004209849 0.000000085 -0.005249903 -0.000112378 0.000000053 0.046428291 0.008536699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1612.11973879365 -1612.11981346848 -0.000074674831 -1612.11979917837 0.000014290106 -1612.11983007641 -0.000030898034 -1612.11983057034 -0.000000493932 -1612.11983077424 -0.000000203898 -1612.11983077997 -0.000000005734 -1612.11983078160 -0.000000001629 -1612.11983078179 -0.000000000187 -1612.11983078177 0.000000000017 -1612.11983078 10 1.605822294773e+03 -6.819027377831e+03 2.087738612097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.713028 -100.711195 -9.983726 -9.983256 -9.943895 -9.938408 -9.933918 -9.933566 -9.928404 -9.923062 -9.920471 -9.914798 -9.914782 -9.912712 -9.912699 -9.910464 -9.910236 -9.909778 -9.909508 -9.909089 -9.192009 -9.190137 -7.017865 -7.016002 -7.004009 -7.003634 -7.002293 -7.001600 -0.834952 -0.801191 -0.792370 -0.775748 -0.760094 -0.721345 -0.694068 -0.683138 -0.682207 -0.676986 -0.649141 -0.579527 -0.570566 -0.555618 -0.547843 -0.544723 -0.523076 -0.487179 -0.472614 -0.450371 -0.441654 -0.425268 -0.420098 -0.413965 -0.406225 -0.401751 -0.400007 -0.383746 -0.379472 -0.375683 -0.370311 -0.358185 -0.346352 -0.328263 -0.327893 -0.326018 -0.319246 -0.308754 -0.303954 -0.296823 -0.285626 -0.280143 -0.274007 -0.241708 -0.235164 -0.229243 -0.228339 -0.228064 -0.225940 -0.066547 -0.060424 -0.049883 -0.047230 -0.041014 -0.040648 -0.033449 -0.000746 0.071606 0.082584 0.084820 0.092143 0.092613 0.110526 0.118989 0.128274 0.137102 0.138208 0.145013 0.146819 0.147423 0.151581 0.157017 0.159125 0.171554 0.181614 0.198455 0.198870 0.208160 0.209869 0.217112 0.228925 0.252659 0.257384 0.257739 0.270553 0.274118 0.279619 0.286760 0.290584 0.292990 0.300962 0.304932 0.312678 0.316806 0.328375 0.332668 0.335011 0.343165 0.344323 0.345973 0.353792 0.354201 0.355030 0.363118 0.370128 0.381295 0.389838 0.392672 0.393621 0.398926 0.402145 0.403776 0.410460 0.411966 0.416297 0.417345 0.430229 0.436796 0.444400 0.450243 0.463024 0.475568 0.490297 0.492894 0.499909 0.510181 0.516532 0.519411 0.543926 0.566878 0.582650 0.583045 0.583723 0.604119 0.604983 0.613269 0.628877 0.638960 0.647984 0.659695 0.665882 0.668244 0.670374 0.686961 0.697835 0.719400 0.733658 0.748702 0.755325 0.776074 0.784858 0.812287 0.817007 0.832061 0.876290 0.882987 0.910101 0.911970 0.937521 0.950061 0.952436 0.972898 0.983616 0.994079 1.012518 1.025945 1.035597 1.043336 1.090774 1.108314 1.138540 1.151121 1.158666 1.171729 1.180378 1.207993 1.236029 1.267092 1.275423 1.314791 1.350338 1.417796 1.483039 1.513279 5.864877 5.883828 5.894190 5.899561 5.905776 5.925771 8.766431 8.858400 22.236473 22.350074 22.446600 22.506843 22.546589 22.550293 22.553742 22.566654 22.613616 22.637013 22.651521 22.666201 22.669837 22.680437 22.693343 22.761579 22.774485 22.787807 217.662171 217.771161 137.016891 137.016859 15.955483 15.956611 15.953763 15.953767 15.954585 15.954927 15.954444 15.954431 15.954311 15.953910 15.955320 15.954252 15.955179 15.956070 15.955675 15.956360 15.955157 15.955093 21.398131 21.398242 20.478999 20.479057 20.497632 20.497699 20.497456 20.497948 1.799300 2.205267 1.814790 1.644364 2.278336 1.759042 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 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0.04801 -0.00758 0.26089 1.17441 0.81400 0.75554 0.54636 0.91817 0.92981 0.75590 0.06092 0.15197 0.24131 1.17441 0.81402 0.75324 0.54889 0.91875 0.92796 0.75825 0.06107 0.17889 0.25002 1.17441 0.81402 0.75335 0.55016 0.92011 0.92747 0.75718 0.06583 0.17254 0.24824 1.17435 0.81403 0.75107 0.51727 0.90396 0.93546 0.78781 0.02010 0.08290 0.21828 1.17437 0.81410 0.75306 0.51649 0.91449 0.93007 0.77483 0.02160 0.09582 0.23032 1.17442 0.81415 0.75610 0.51829 0.91816 0.93187 0.75156 0.02020 0.08715 0.24657 1.17442 0.81415 0.75619 0.51863 0.91754 0.93287 0.75111 0.01338 0.09363 0.24632 1.17451 0.81399 0.75050 0.65633 0.75382 0.95214 0.82607 -0.05129 -0.02890 0.25038 1.17442 0.81418 0.75526 0.53528 0.93840 0.90922 0.75389 0.14051 -0.02834 0.24669 0.51471 0.24108 0.51471 0.24108 0.51453 0.23809 0.51453 0.23809 0.51271 0.22968 0.51509 0.24161 0.51477 0.23903 0.50677 0.21074 0.51064 0.22861 0.51589 0.25700 0.51583 0.25651 0.51579 0.25477 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 32 Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034996 -0.045146 0.281667 0.266147 0.371559 0.265530 -0.352708 -0.352708 -0.368600 -0.368600 -0.298547 -0.348393 -0.385508 -0.383319 -0.205220 -0.225136 -0.218474 -0.218244 -0.097543 -0.239502 0.244209 0.244209 0.247382 0.247382 0.257615 0.243299 0.246199 0.282492 0.260749 0.227101 0.227661 0.229442 0.00000 -7.28721518e-01 5.91342552e-01 6.06471809e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8522 1.5030 0.0002 2.3853 -128.8078 -123.2184 -129.1244 2.8669 0.0002 -0.0011 -1.7576 3.8318 -2.0742 2.8669 0.0002 -0.0011 -363.7827 56.6017 0.0088 -68.6779 12.0067 0.0066 -56.1979 13.6433 0.0043 0.0073 -13062.0580 -1119.2466 -368.9172 7.5311 0.1213 115.6152 -0.0121 0.1443 -0.0136 -2171.4058 -2416.4897 -288.1165 -0.0173 0.0450 19.2356 0 -1612.1198308 6.284E-9 1.161E-4 -1.3067124,2.8488428,-1.5421304,2.1314834,0.0001741,-0.000792 C01 [X(C18H12Cl2)] -0.7287215 0.5913426 0.0000606 @ -0.000015248 0.000018902 0.000000009 -0.000203250 0.000048513 0.000000025 -0.000045680 0.000129170 0.000000004 0.000186769 -0.000059563 0.000000037 -0.000122361 -0.000462987 0.000000058 -0.000160779 0.000075101 0.000000036 0.000078282 -0.000016707 -0.000046724 0.000078269 -0.000016660 0.000046696 -0.000094866 0.000005620 -0.000026761 -0.000094826 0.000003718 0.000026722 -0.000113213 0.000420345 -0.000000008 -0.000078265 0.000298290 0.000000240 0.000100499 0.000039781 -0.000000974 0.000086276 -0.000065131 0.000000984 0.000342087 -0.000541081 -0.000000313 0.000193945 -0.000140508 -0.000000006 0.000010565 -0.000029872 -0.000000032 0.000010865 0.000023911 0.000000004 -0.000138338 0.000235743 0.000000031 0.000041772 0.000000287 -0.000000018 -0.000021469 -0.000002359 0.000039531 -0.000021448 -0.000002260 -0.000039545 0.000020200 -0.000004728 0.000030373 0.000020189 -0.000004684 -0.000030368 0.000023277 -0.000021883 -0.000000109 -0.000046855 -0.000043184 0.000000045 -0.000046136 0.000040245 -0.000000059 -0.000061040 0.000122381 0.000000103 0.000010975 -0.000047594 -0.000000013 0.000005116 -0.000029637 0.000000044 0.000001061 0.000027387 -0.000000020 0.000053626 -0.000000555 0.000000007 287.0985999999998 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000188000 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H12Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0985999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27091.inp" -scrdir="/scratch/" chk=000188000-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 000188000 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 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000550 0.000116 0.006501 0.001767 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.491702e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.3466617091 240 552 240 77 77 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 32 32 32 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 0 287.0985999999998 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536735 0.000000 3.161746 6.160249 0.000000 5.169525 9.020210 2.860953 0.000000 2.810826 4.660481 1.500024 4.360853 0.000000 6.481361 10.522137 4.363018 1.502084 5.862937 0.000000 3.764711 6.989444 1.417571 2.462011 2.534999 3.839593 0.000000 3.764744 6.989439 1.417571 2.462013 2.534997 3.839594 2.439472 0.000000 4.734808 8.382868 2.457825 1.418857 3.833196 2.540099 1.412073 2.817800 0.000000 4.734834 8.382865 2.457825 1.418857 3.833195 2.540098 2.817798 1.412074 2.437429 0.000000 1.822038 4.091663 2.565713 5.281149 1.417077 6.753496 3.451048 3.451062 4.734670 4.734680 0.000000 4.111104 4.105420 2.531150 5.209578 1.420786 6.678468 3.402892 3.402872 4.669618 4.669604 2.416371 0.000000 7.704358 11.297824 5.236379 2.539523 6.700527 1.419584 4.697143 4.697248 3.421302 3.421444 7.755679 7.288612 0.000000 6.749415 11.324223 5.224562 2.537007 6.695619 1.419618 4.688020 4.687917 3.416494 3.416350 7.369959 7.687171 2.443682 0.000000 2.767886 2.785185 3.868932 6.658987 2.482743 8.142268 4.725655 4.725663 6.067967 6.067973 1.409946 2.822661 9.101124 8.779855 0.000000 4.633060 2.797425 3.843320 6.600954 2.479853 8.079127 4.688379 4.688362 6.015727 6.015714 2.811510 1.412024 8.699477 9.052872 2.460352 0.000000 8.938606 12.705685 6.618144 3.839274 8.094351 2.461466 6.033325 6.033406 4.695799 4.695902 9.109918 8.702400 1.413788 2.823597 10.471718 10.113231 0.000000 8.129631 12.729061 6.608653 3.837416 8.090157 2.461227 6.026074 6.025994 4.692126 4.692021 8.783666 9.038785 2.823220 1.413716 10.193554 10.418735 2.444239 0.000000 4.077652 1.821857 4.338394 7.198504 2.838645 8.700488 5.205291 5.205287 6.585805 6.585802 2.413937 2.422154 9.492321 9.511867 1.407016 1.407849 10.897157 10.914076 0.000000 9.129593 13.370014 7.211019 4.350112 8.710962 2.848029 6.602361 6.602362 5.220898 5.220898 9.569950 9.492750 2.451373 2.451563 10.968191 10.900357 1.414146 1.414171 11.548434 0.000000 3.905935 6.698986 2.177690 3.451425 2.743109 4.714897 1.095819 3.433705 2.176156 3.913604 3.483363 3.454376 5.509859 5.498448 4.584740 4.560453 6.799786 6.790403 5.010300 7.360883 0.000000 3.905992 6.698978 2.177690 3.451426 2.743106 4.714898 3.433705 1.095819 3.913605 2.176157 3.483388 3.454341 5.510017 5.498291 4.584756 4.560422 6.799913 6.790275 5.010292 7.360883 4.340903 0.000000 5.466938 9.101947 3.447948 2.176197 4.709464 2.744848 2.176006 3.913564 1.095769 3.431155 5.546683 5.481975 3.462795 3.460084 6.834364 6.780564 4.559828 4.557602 7.345532 5.022872 2.503104 5.009370 0.000000 5.466980 9.101942 3.447948 2.176197 4.709462 2.744848 3.913563 2.176006 3.431156 1.095770 5.546700 5.481952 3.463044 3.459833 6.834376 6.780544 4.560016 4.557412 7.345527 5.022872 5.009370 2.503105 4.337405 0.000000 4.976799 4.967918 2.714555 4.974325 2.167302 6.360843 3.419153 3.419119 4.501074 4.501049 3.408738 1.094987 6.773054 7.508909 3.917648 2.170679 8.175738 8.795022 3.415776 9.092278 3.562400 3.562341 5.279055 5.279014 0.000000 7.812207 10.889189 5.039783 2.743931 6.419214 2.177280 4.563084 4.563275 3.463354 3.463604 7.605083 6.805766 1.096140 3.436420 8.884447 8.198004 2.180081 3.919360 9.117369 3.444326 5.341722 5.342011 3.588175 3.588602 6.159791 0.000000 6.042342 10.937479 5.017610 2.739445 6.409781 2.177066 4.546053 4.545864 3.454581 3.454330 6.889821 7.544247 3.436233 1.096073 8.290009 8.851283 3.919670 2.180328 9.153167 3.444628 5.320482 5.320193 3.583245 3.582818 7.523688 4.340535 0.000000 2.886249 2.923379 4.746756 7.431137 3.468761 8.882586 5.543971 5.543986 6.845456 6.845468 2.182053 3.915322 9.926535 9.393733 1.092672 3.452133 11.268610 10.801983 2.183380 11.668979 5.365114 5.365142 7.574871 7.574892 5.010306 9.786528 8.802621 0.000000 5.726251 2.934511 4.715828 7.346373 3.469352 8.787744 5.494063 5.494039 6.770456 6.770437 3.904789 2.185106 9.275409 9.849282 3.449069 1.093281 10.681653 11.183598 2.179195 11.564107 5.333998 5.333955 7.495887 7.495856 2.511434 8.669710 9.728954 4.353879 0.000000 9.872629 13.360215 7.378607 4.714824 8.818802 3.451054 6.800346 6.800473 5.507999 5.508155 9.916779 9.295114 2.176793 3.919569 11.247538 10.693935 1.095983 3.439085 11.572213 2.180161 7.529206 7.529410 5.336680 5.336966 8.666700 2.506912 5.015640 12.092380 11.176524 0.000000 8.538741 13.399742 7.363463 4.712127 8.811960 3.450735 6.788903 6.788776 5.502425 5.502268 9.378666 9.849561 3.919159 2.176514 10.783467 11.203437 3.439041 1.095950 11.600547 2.180140 7.514130 7.513926 5.333292 5.333004 9.685276 5.015297 2.507070 11.309656 12.018131 4.347371 0.000000 10.177355 14.465855 8.306896 5.445995 9.806843 3.943912 7.682045 7.682046 6.291708 6.291707 10.658144 10.580472 3.445054 3.445160 12.058329 11.989315 2.181807 2.181814 12.644296 1.095883 8.414243 8.414243 6.029936 6.029935 10.160391 4.350480 4.350746 12.748388 12.640930 2.514326 2.514287 0.000000 C18H12Cl2 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 0 287.0985999999998 AuxInfo=1/0/N:20,17,18,13,14,9,10,7,8,16,12,15,6,4,3,19,5,11,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s3;s4s7;s4s8;s1s5;s5;s6;s6;s11;s12;s13;s14;s2s15s16;s17s18;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9815530 0.0982321 0.0922399 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= 11628 NPrTT= 58424 LenC2= 9462 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.90D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1611.84349815945 -1611.92693680453 -0.083438645079 -1612.09051197639 -0.163575171866 -1612.09167605915 -0.001164082761 -1612.11796553368 -0.026289474527 -1612.11961389709 -0.001648363407 -1612.11968150343 -0.000067606343 -1612.11972842429 -0.000046920858 -1612.11982775127 -0.000099326978 -1612.11983125876 -0.000003507490 -1612.11983015968 0.000001099073 -1612.11983178264 -0.000001622958 -1612.11983182021 -0.000000037568 -1612.11983182089 -0.000000000680 -1612.11983182099 -0.000000000103 -1612.11983182106 -0.000000000069 -1612.11983182 16 1.605822274982e+03 -6.819027353666e+03 2.087738585154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 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= 720000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 5.66D+02 8.96D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 8.08D+01 1.34D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 6.37D-01 8.79D-02. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 9.57D-04 4.36D-03. 87 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 2.45D-07 5.52D-05. 19 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 4.21D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 5.99D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.426 12.230 181.063 0.003 0.002 117.848 535.382 23.357 375.259 0.004 0.007 226.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2966.300S 2017-10-26T06:58:26.000+02:00 -100.71303 -100.71120 -9.98373 -9.98326 -9.94389 -9.93841 -9.93392 -9.93357 -9.92840 -9.92306 -9.92047 -9.91480 -9.91478 -9.91271 -9.91270 -9.91046 -9.91024 -9.90978 -9.90951 -9.90909 -9.19201 -9.19014 -7.01787 -7.01600 -7.00401 -7.00364 -7.00229 -7.00160 -0.83495 -0.80119 -0.79237 -0.77575 -0.76009 -0.72135 -0.69407 -0.68314 -0.68221 -0.67699 -0.64914 -0.57953 -0.57057 -0.55562 -0.54784 -0.54472 -0.52308 -0.48718 -0.47261 -0.45037 -0.44165 -0.42527 -0.42010 -0.41397 -0.40622 -0.40175 -0.40001 -0.38375 -0.37947 -0.37568 -0.37031 -0.35818 -0.34635 -0.32826 -0.32789 -0.32602 -0.31925 -0.30875 -0.30395 -0.29682 -0.28563 -0.28014 -0.27401 -0.24171 -0.23516 -0.22924 -0.22834 -0.22806 -0.22594 -0.06655 -0.06042 -0.04988 -0.04723 -0.04101 -0.04065 -0.03345 -0.00075 0.07161 0.08258 0.08482 0.09214 0.09261 0.11053 0.11899 0.12827 0.13710 0.13821 0.14501 0.14682 0.14742 0.15158 0.15702 0.15913 0.17156 0.18162 0.19845 0.19887 0.20816 0.20987 0.21711 0.22893 0.25266 0.25738 0.25774 0.27055 0.27412 0.27962 0.28676 0.29059 0.29299 0.30096 0.30493 0.31268 0.31681 0.32837 0.33267 0.33501 0.34317 0.34432 0.34597 0.35379 0.35420 0.35503 0.36312 0.37013 0.38130 0.38984 0.39267 0.39362 0.39893 0.40215 0.40378 0.41046 0.41197 0.41630 0.41734 0.43023 0.43680 0.44440 0.45024 0.46302 0.47557 0.49029 0.49289 0.49991 0.51018 0.51653 0.51941 0.54393 0.56688 0.58265 0.58304 0.58372 0.60412 0.60498 0.61327 0.62888 0.63896 0.64799 0.65969 0.66588 0.66824 0.67037 0.68696 0.69784 0.71940 0.73366 0.74870 0.75532 0.77608 0.78486 0.81229 0.81701 0.83207 0.87629 0.88299 0.91010 0.91197 0.93752 0.95006 0.95244 0.97290 0.98362 0.99408 1.01252 1.02595 1.03560 1.04334 1.09077 1.10831 1.13854 1.15112 1.15867 1.17173 1.18038 1.20799 1.23603 1.26709 1.27542 1.31479 1.35034 1.41780 1.48304 1.51328 5.86487 5.88383 5.89419 5.89956 5.90577 5.92577 8.76643 8.85840 22.23647 22.35007 22.44660 22.50684 22.54659 22.55029 22.55374 22.56665 22.61362 22.63701 22.65152 22.66620 22.66984 22.68044 22.69334 22.76158 22.77449 22.78781 217.66217 217.77116 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 32 Cl Cl C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.034985 -0.045152 0.281682 0.266153 0.371603 0.265551 -0.352713 -0.352714 -0.368604 -0.368604 -0.298589 -0.348415 -0.385503 -0.383345 -0.205216 -0.225125 -0.218480 -0.218239 -0.097549 -0.239506 0.244208 0.244209 0.247383 0.247382 0.257618 0.243295 0.246203 0.282496 0.260748 0.227103 0.227660 0.229443 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 Cl Cl C C C C C C C C C C C C C C C C C C -0.034985 -0.045152 0.281682 0.266153 0.371603 0.265551 -0.108505 -0.108506 -0.121221 -0.121222 -0.298589 -0.090797 -0.142207 -0.137141 0.077280 0.035623 0.008623 0.009421 -0.097549 -0.010063 0.00000 7.33889923e-01 -5.84875883e-01 6.10956360e-05 3.37426431e+02 1.22298614e+01 1.81062561e+02 3.43105704e-03 2.02489850e-03 1.17847773e+02 -70.4131 -29.5457 -3.7405 -1.7173 -0.0024 -0.0021 -0.0018 7.5140 25.7806 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 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|A|A|A -70.4125 -29.5077 25.7582 34.0156 79.2007 84.7957 151.1044 158.4237 168.6080 197.8850 212.0477 289.2129 336.2006 342.7585 375.8308 379.1121 393.6805 397.5521 456.4457 469.4042 491.3240 534.2542 561.6890 576.4370 616.5186 630.3288 635.2194 665.5414 705.4102 723.6399 735.2727 749.0141 769.5062 781.8548 823.3517 840.0465 848.2595 853.1861 865.7159 919.5932 953.5334 956.7832 971.7489 973.5412 985.3719 987.0555 994.8854 995.4524 1021.1197 1040.2096 1062.5223 1076.6335 1081.3860 1109.5476 1136.3517 1171.9603 1186.6456 1191.1714 1239.1401 1282.5869 1290.7712 1297.7653 1309.3237 1338.6033 1339.8531 1367.8483 1372.6436 1394.0392 1427.7158 1452.1315 1476.3138 1513.9267 1558.0610 1559.5848 1582.9926 1592.0710 1610.6153 1623.4993 3121.8792 3127.7309 3129.5606 3130.6970 3139.7584 3148.8703 3149.5076 3150.0354 3155.6422 3163.8420 3177.0447 3181.3396 3.7856 4.5395 7.5737 8.6003 5.4045 6.8111 11.5080 5.4026 6.7980 11.9232 6.3699 4.1835 7.5131 6.1519 11.4752 4.5310 2.8798 2.8273 3.9071 5.2576 7.7704 3.3583 3.9303 2.8019 5.7134 6.1911 7.2259 6.8967 1.7481 3.9260 6.9776 4.1114 1.9567 7.1061 1.3970 1.6103 1.2443 1.2388 1.4102 1.4029 1.3523 1.3369 1.3766 1.3806 7.2978 6.3608 1.3083 6.9643 2.6965 2.0752 2.4758 1.6031 2.4853 1.4070 1.4053 1.0530 1.1153 1.1090 1.4383 2.0642 3.3430 1.2664 1.3725 5.4836 4.5856 6.7179 4.6864 3.3856 2.2098 2.4403 2.3922 3.3223 7.2292 8.4886 6.0045 7.4145 6.2310 6.7049 1.0844 1.0877 1.0877 1.0878 1.0925 1.0968 1.0895 1.0966 1.0978 1.1018 1.0960 1.0940 0.0111 0.0023 0.0030 0.0059 0.0200 0.0289 0.1548 0.0799 0.1139 0.2751 0.1688 0.2062 0.5003 0.4258 0.9550 0.3837 0.2630 0.2633 0.4796 0.6825 1.1052 0.5648 0.7306 0.5485 1.2795 1.4493 1.7179 1.7999 0.5125 1.2113 2.2226 1.3590 0.6827 2.5594 0.5580 0.6695 0.5275 0.5313 0.6227 0.6990 0.7245 0.7210 0.7659 0.7709 4.1748 3.6513 0.7630 4.0660 1.6565 1.3230 1.6468 1.0948 1.7124 1.0206 1.0691 0.8521 0.9253 0.9271 1.3012 2.0007 3.2816 1.2566 1.3863 5.7892 4.8503 7.4056 5.2024 3.8765 2.6539 3.0318 3.0718 4.4864 10.3397 12.1647 8.8651 11.0728 9.5234 10.4123 6.2271 6.2694 6.2763 6.2819 6.3456 6.4076 6.3674 6.4112 6.4412 6.4981 6.5181 6.5236 0.0011 0.0943 0.0767 0.0025 0.5252 0.0553 0.5592 0.0382 0.0002 0.5815 0.0930 0.3590 3.7179 1.7077 2.7001 0.1409 0.0019 0.0000 8.8011 0.8854 10.1600 16.8566 6.7092 28.8835 1.5666 0.0264 8.5219 9.2014 51.2402 2.8998 18.4880 0.1246 49.8283 42.5251 32.5616 41.1375 0.3334 0.0660 20.0608 1.5502 0.0642 0.1432 0.0324 0.0038 41.9018 7.1368 0.1172 25.8238 3.3373 6.7407 14.7961 7.8798 37.3238 7.3587 2.7398 0.0208 1.7365 0.0416 0.6012 0.0758 0.6959 0.0003 0.6633 1.4637 13.1952 0.1113 7.6430 4.8866 7.2249 162.2060 4.4981 1.2832 0.0003 25.5289 1.5678 38.1619 5.0916 0.8595 2.5732 0.2382 0.0070 18.2227 18.0135 37.8259 4.1627 23.2090 0.0370 26.1674 1.5269 1.2373 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.20 0.00 0.01 -0.20 0.00 -0.01 0.21 0.00 0.01 -0.21 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.35 0.01 0.01 -0.35 0.01 -0.01 0.36 0.00 0.01 -0.36 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.01 0.01 -0.11 -0.03 -0.01 0.11 -0.03 0.01 -0.10 -0.02 -0.01 0.10 -0.02 0.00 0.00 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