Gaussian 09 GINC-KIMIK2065 CBGUSER 000284509 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.3011999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5680.inp" -scrdir="/scratch/" chk=000284509.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 000284509 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 5 17 6 18 5 7 9 6 8 10 19 20 21 22 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 1.8313 1.646 1.8313 1.646 1.492 1.4046 1.4045 1.492 1.4046 1.4045 1.1062 1.1067 1.1062 1.1067 1.397 1.089 1.397 1.089 1.3971 1.0888 1.3971 1.0888 1.3986 1.089 1.3986 1.089 1.3985 1.089 1.3985 1.089 1.0881 1.0881 1.2149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 6 6 8 1 1 1 3 3 19 2 2 2 4 4 21 3 3 11 4 4 12 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 18 7 9 9 8 10 10 3 19 20 19 20 20 4 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 103.2585 103.258 120.1848 120.2061 119.609 120.1853 120.2056 119.6091 104.24 110.4848 110.4142 112.6975 112.6387 106.4355 104.2403 110.4857 110.4131 112.6962 112.64 106.4354 120.0395 120.1057 119.854 120.0396 120.1059 119.8537 120.0395 120.1161 119.8437 120.0394 120.116 119.8439 120.2378 119.8005 119.9616 120.2378 119.8005 119.9617 120.2374 119.8047 119.9579 120.2374 119.8048 119.9577 119.8364 120.0793 120.0842 119.8364 120.0794 120.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 1 2 1 2 17 18 17 18 18 17 18 17 20 22 20 22 -1 -1 -2 -2 183.1503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 183.1493 178.306 178.3067 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 5 17 17 17 18 18 18 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 3 19 20 4 21 22 1 19 20 1 19 20 11 23 11 23 13 25 13 25 2 21 22 2 21 22 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 32 -92.4782 -179.347 59.3356 -58.1364 -179.356 59.3275 -58.1442 89.368 -150.7968 -30.3508 -90.5567 29.2785 149.7245 179.8727 -0.453 -0.2022 179.4721 -179.8678 0.4397 0.2071 -179.4854 89.4197 -150.7445 -30.2987 -90.5049 29.3309 149.7767 179.8724 -0.4532 -0.2026 179.4718 -179.8679 0.4396 0.2071 -179.4854 0.0449 179.9514 -179.6303 0.2763 0.0453 179.9516 -179.6299 0.2764 -0.0546 -179.9627 179.6387 -0.2694 -0.0545 -179.9626 179.6389 -0.2693 0.1085 -179.9922 -179.7979 0.1014 0.1083 -179.9923 -179.7978 0.1015 -0.1036 179.9971 179.8043 -0.095 -0.1037 179.9969 179.8043 -0.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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= 10440 NPrTT= 51778 LenC2= 7788 LenP2D= 24111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.06D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00394 0.00867 0.00879 0.01164 0.01564 0.01576 0.02040 0.02047 0.02073 0.02078 0.02083 0.02093 0.02103 0.02108 0.02108 0.02110 0.02113 0.02115 0.02118 0.02118 0.02120 0.02123 0.03924 0.04538 0.04837 0.05128 0.05586 0.06392 0.06535 0.06775 0.09757 0.11548 0.13734 0.13935 0.14264 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16011 0.16052 0.17875 0.21986 0.22000 0.22008 0.22042 0.22101 0.23178 0.23478 0.23800 0.24121 0.25005 0.25024 0.25176 0.31995 0.32954 0.32961 0.33010 0.33101 0.33238 0.33677 0.34923 0.34926 0.34929 0.34930 0.34941 0.34954 0.34956 0.35012 0.35030 0.35161 0.41496 0.41568 0.41633 0.41649 0.43265 0.45123 0.45133 0.45416 0.45772 0.45928 0.46030 0.46108 0.47093 0.94357 RFO step: Lambda= 0.00000000D+00. 1 2 3 0.00171874 0.00000127 0.00000000 0.00000054 0.00000000 0.00000000 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 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 3.71701 3.25841 3.71706 3.25840 2.83807 2.68402 2.68389 2.83806 2.68404 2.68387 2.07919 2.07936 2.07918 2.07935 2.66836 2.07251 2.66832 2.07250 2.66839 2.07260 2.66844 2.07260 2.67346 2.07045 2.67348 2.07045 2.67334 2.07050 2.67334 2.07050 2.07056 2.07056 2.35555 1.76494 1.76497 2.10481 2.10479 2.07350 2.10456 2.10503 2.07352 1.90533 1.83159 1.82927 1.97887 1.97970 1.92671 1.90528 1.83187 1.82905 1.97896 1.97959 1.92672 2.10539 2.08418 2.09361 2.10541 2.08408 2.09369 2.10563 2.08431 2.09324 2.10559 2.08435 2.09325 2.09619 2.09215 2.09485 2.09617 2.09217 2.09485 2.09598 2.09238 2.09482 2.09600 2.09235 2.09483 2.08965 2.09674 2.09680 2.08965 2.09675 2.09679 3.16548 3.16476 3.11502 3.11455 -1.61977 3.12083 0.99427 -1.03613 3.12944 1.00263 -1.02781 1.54426 -2.70397 -0.48832 -1.58377 0.45119 2.66684 -3.13542 0.00597 -0.00715 3.13424 3.13617 -0.00564 0.00790 -3.13391 1.54375 -2.70410 -0.48846 -1.58423 0.45111 2.66675 -3.13550 0.00576 -0.00729 3.13397 3.13613 -0.00557 0.00792 -3.13378 0.00255 -3.13773 -3.13884 0.00406 0.00267 -3.13764 -3.13858 0.00429 -0.00406 3.13679 3.13776 -0.00458 -0.00394 3.13691 3.13776 -0.00457 0.00142 -3.14001 -3.14148 0.00027 0.00143 -3.14005 -3.14144 0.00026 -0.00067 3.14076 -3.14152 -0.00008 -0.00080 3.14068 3.14153 -0.00017 0.00000 0.00001 0.00000 0.00001 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0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 3.71703 3.25842 3.71707 3.25841 2.83808 2.68402 2.68389 2.83807 2.68404 2.68387 2.07918 2.07935 2.07918 2.07935 2.66836 2.07251 2.66832 2.07250 2.66839 2.07260 2.66844 2.07260 2.67346 2.07044 2.67347 2.07045 2.67334 2.07050 2.67334 2.07050 2.07056 2.07056 2.35554 1.76495 1.76495 2.10482 2.10479 2.07350 2.10456 2.10503 2.07352 1.90531 1.83159 1.82925 1.97888 1.97971 1.92672 1.90525 1.83189 1.82904 1.97897 1.97960 1.92673 2.10539 2.08418 2.09361 2.10541 2.08408 2.09369 2.10563 2.08431 2.09324 2.10559 2.08435 2.09325 2.09619 2.09215 2.09485 2.09617 2.09217 2.09485 2.09599 2.09238 2.09482 2.09601 2.09235 2.09483 2.08965 2.09674 2.09680 2.08964 2.09675 2.09679 3.16525 3.16505 3.11482 3.11467 -1.62073 3.12007 0.99350 -1.03691 3.12852 1.00171 -1.02874 1.54412 -2.70410 -0.48843 -1.58393 0.45104 2.66671 -3.13542 0.00595 -0.00714 3.13423 3.13620 -0.00563 0.00792 -3.13392 1.54353 -2.70431 -0.48865 -1.58445 0.45090 2.66656 -3.13550 0.00574 -0.00727 3.13397 3.13616 -0.00555 0.00794 -3.13377 0.00253 -3.13774 -3.13884 0.00408 0.00265 -3.13764 -3.13859 0.00430 -0.00409 3.13678 3.13775 -0.00457 -0.00398 3.13691 3.13774 -0.00457 0.00143 -3.14000 -3.14149 0.00026 0.00144 -3.14004 -3.14145 0.00025 -0.00066 3.14077 -3.14152 -0.00009 -0.00078 3.14070 3.14152 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.005622 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341600e-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 R33 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 5 17 6 18 5 7 9 6 8 10 19 20 21 22 11 23 12 24 13 25 14 26 15 27 16 28 15 29 16 30 31 32 18 1.967 1.7243 1.967 1.7243 1.5018 1.4203 1.4203 1.5018 1.4203 1.4202 1.1003 1.1003 1.1003 1.1003 1.412 1.0967 1.412 1.0967 1.412 1.0968 1.4121 1.0968 1.4147 1.0956 1.4147 1.0956 1.4147 1.0957 1.4147 1.0957 1.0957 1.0957 1.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 5 7 6 6 8 1 1 1 3 3 19 2 2 2 4 4 21 3 3 11 4 4 12 3 3 13 4 4 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 18 7 9 9 8 10 10 3 19 20 19 20 20 4 21 22 21 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 15 29 29 16 30 30 13 31 31 14 32 32 101.1238 101.1252 120.597 120.5955 118.803 120.5823 120.6094 118.8038 109.1671 104.9421 104.8094 113.3808 113.4287 110.3926 109.1643 104.9585 104.797 113.3861 113.4222 110.3928 120.63 119.415 119.9551 120.6313 119.4092 119.9595 120.6439 119.4221 119.934 120.6416 119.4242 119.9342 120.1027 119.8712 120.0261 120.1017 119.8723 120.026 120.091 119.8845 120.0244 120.0922 119.8827 120.025 119.728 120.1341 120.138 119.7279 120.1347 120.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 1 2 1 17 18 17 18 17 18 20 22 20 -1 -1 -2 181.3684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3272 178.4776 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 5 17 17 17 18 18 18 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 23 23 4 4 24 24 3 3 25 25 4 4 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 5 5 5 6 6 6 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 3 19 20 4 21 22 1 19 20 1 19 20 11 23 11 23 13 25 13 25 2 21 22 2 21 22 12 24 12 24 14 26 14 26 15 27 15 27 16 28 16 28 15 29 15 29 16 30 16 30 13 31 13 31 14 32 14 32 11 31 11 31 12 32 12 -92.806 178.8103 56.9673 -59.3661 179.3038 57.4464 -58.889 88.4794 -154.9261 -27.9787 -90.7434 25.8511 152.7985 -179.6462 0.3422 -0.4097 179.5788 179.6893 -0.3233 0.4528 -179.5599 88.4501 -154.9335 -27.9869 -90.7696 25.8469 152.7935 -179.651 0.3299 -0.4174 179.5635 179.6871 -0.3192 0.4538 -179.5525 0.1463 -179.7788 -179.8421 0.2328 0.1532 -179.7733 -179.8276 0.2459 -0.2325 179.7246 179.7803 -0.2627 -0.226 179.7315 179.7804 -0.2621 0.0814 -179.9095 -179.9937 0.0155 0.0821 -179.9116 -179.9915 0.0148 -0.0386 179.9522 -179.9956 -0.0048 -0.046 179.9477 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.3011999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502957 0.000000 2.631299 6.709574 0.000000 6.709562 2.631306 8.843353 0.000000 1.831300 5.293664 1.491951 7.425642 0.000000 5.293637 1.831301 7.425679 1.491953 6.042686 0.000000 3.404793 7.460829 1.404595 9.785477 2.511193 8.414090 0.000000 7.461213 3.405376 9.785811 1.404592 8.414408 2.511198 10.676228 0.000000 3.418121 7.517634 1.404544 9.409793 2.511417 7.948083 2.427979 10.354850 0.000000 7.517238 3.417554 9.409413 1.404547 7.947639 2.511415 10.354160 2.427979 9.997213 0.000000 4.576675 8.808534 2.426780 11.106492 3.793560 9.707664 1.397048 11.973403 2.797937 11.703052 0.000000 8.808867 4.577114 11.106761 2.426779 9.707911 3.793565 11.973356 1.397049 11.703664 2.797937 13.290412 0.000000 4.586655 8.856628 2.426790 10.778082 3.793758 9.308018 2.797942 11.688739 1.397111 11.389528 2.420380 13.048822 0.000000 8.856297 4.586235 10.777723 2.426790 9.307607 3.793756 11.688077 2.797941 11.389528 1.397110 13.048227 2.420380 12.782399 0.000000 5.069499 9.435660 2.804510 11.559849 4.296460 10.110530 2.423988 12.440283 2.423989 12.177404 1.398589 13.790322 1.398533 13.554472 0.000000 9.435663 5.069509 11.559799 2.804510 10.110446 4.296462 12.439927 2.423988 12.177699 2.423990 13.790020 1.398587 13.554759 1.398535 14.308682 0.000000 1.645973 2.859591 3.990736 5.127748 2.728644 3.767205 4.782847 5.909523 4.801583 5.930709 6.068522 7.229475 6.083336 7.246825 6.628133 7.817155 0.000000 2.859588 1.645975 5.127754 3.990739 3.767223 2.728638 5.909095 4.783321 5.931143 4.801117 7.229120 6.068901 7.247177 6.082972 7.817152 6.628142 1.214876 0.000000 2.448490 5.214819 2.173282 7.056030 1.106168 5.674436 3.401366 8.143635 2.691976 7.480883 4.564857 9.422289 4.065614 8.857650 4.831916 9.742197 2.947177 3.804940 0.000000 2.447903 5.162405 2.172961 7.425559 1.106683 6.151929 2.695041 8.448904 3.398022 7.830423 4.067179 9.673565 4.562037 9.140155 4.831071 9.986076 2.936176 3.789190 1.772310 0.000000 5.214692 2.448504 7.056002 2.173267 5.674358 1.106168 8.143376 3.401194 7.481151 2.692152 9.422094 4.564720 8.857907 4.065719 9.742232 4.831892 3.804836 2.947115 5.128053 5.822350 0.000000 5.162452 2.447890 7.425699 2.172979 6.152017 1.106684 8.448582 2.694862 7.831102 3.398202 9.673333 4.067074 9.140791 4.562180 9.986279 4.831100 3.789238 2.936217 5.822508 6.430353 1.772310 0.000000 3.486108 7.146457 2.166402 9.597219 2.723257 8.301521 1.089000 10.461892 3.416779 10.137301 2.156926 11.712419 3.886918 11.424421 3.409152 12.156844 4.650396 5.685579 3.729761 2.500762 8.116831 8.420827 0.000000 7.147177 3.487116 9.597853 2.166401 8.302153 2.723268 10.462184 1.088999 10.138285 3.416780 11.712748 2.156923 11.425368 3.886916 12.157480 3.409149 5.686375 4.651262 8.117307 8.421550 3.729505 2.500395 10.272151 0.000000 3.509474 7.251905 2.166273 8.904063 2.723738 7.440047 3.416638 9.870805 1.088766 9.478726 3.886679 11.217293 2.156679 10.875020 3.408856 11.675242 4.684907 5.726579 2.494254 3.724930 6.890458 7.282213 4.319737 9.677426 0.000000 7.251174 3.508481 8.903372 2.166275 7.439260 2.723730 9.869819 3.416638 9.478428 1.088767 11.216403 3.886680 10.874739 2.156680 11.674672 3.408859 5.725776 4.684049 6.889949 7.281078 2.494614 3.725199 9.676146 4.319737 8.953203 0.000000 5.364295 9.487770 3.412751 11.879679 4.665925 10.514499 2.156394 12.714021 3.886983 12.473934 1.089048 14.010309 3.407601 13.793575 2.159500 14.514958 6.812641 7.945656 5.510332 4.766778 10.284650 10.504495 2.480384 12.441553 4.975719 12.001723 0.000000 9.488319 5.364955 11.880145 3.412749 10.514946 4.665930 12.714177 2.156395 12.474730 3.886983 14.010507 1.089048 13.794356 3.407602 14.515452 2.159499 7.946229 6.813237 10.284974 10.504988 5.510141 4.766602 12.441434 2.480380 12.002786 4.975720 14.708458 0.000000 5.379458 9.567131 3.412726 11.328579 4.666187 9.850410 3.886930 12.233551 2.156448 11.946314 3.407531 13.600186 1.088990 13.343275 2.159361 14.115090 6.836127 7.974890 4.763982 5.506479 9.349874 9.618428 4.975900 11.956565 2.480201 11.428430 4.307399 14.340289 0.000000 9.566590 5.378817 11.327994 3.412727 9.849766 4.666184 12.232673 3.886928 11.946083 2.156447 13.599379 3.407529 13.343051 1.088989 14.114586 2.159361 7.974323 6.835548 9.349451 9.617480 4.764155 5.506678 11.955409 4.975898 11.428473 2.480204 14.339301 4.307398 13.904144 0.000000 6.101003 10.504570 3.892637 12.624282 5.384587 11.168173 3.409625 13.486686 3.409671 13.255534 2.159991 14.843685 2.159993 14.634716 1.088127 15.380710 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22736 0.97755 1.00720 1.09636 0.78484 1.79106 1.80281 1.80340 0.21167 0.20970 0.20961 0.61272 0.76367 0.77138 0.27808 0.66356 0.68145 0.74103 1.22736 0.97755 1.00720 1.09636 0.78484 1.79107 1.80324 1.80296 0.21166 0.20962 0.20968 0.61286 0.76929 0.76561 0.27843 0.67444 0.67025 1.17435 0.81401 0.75379 0.36983 0.89095 0.85681 0.85751 -0.16594 0.00525 -0.00850 1.17435 0.81401 0.75379 0.36982 0.89101 0.86091 0.85336 -0.16613 -0.00637 0.00333 1.17425 0.81409 0.71655 0.85619 0.88651 0.89499 0.90682 0.10621 0.24448 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AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693467 0.000000 2.839758 6.933689 0.000000 6.932833 2.839728 9.050414 0.000000 1.966959 5.466234 1.501840 7.614070 0.000000 5.465285 1.966981 7.610637 1.501837 6.200052 0.000000 3.614723 7.737867 1.420323 10.079982 2.538566 8.661835 0.000000 7.729978 3.614177 10.073718 1.420333 8.659472 2.538386 11.059835 0.000000 3.639400 7.743215 1.420255 9.561472 2.538489 8.107429 2.445043 10.595836 0.000000 7.749445 3.639812 9.570798 1.420245 8.119573 2.538654 10.611706 2.445053 10.075438 0.000000 4.810480 9.117070 2.460645 11.412844 3.837058 9.974140 1.412034 12.383629 2.824189 11.954403 0.000000 9.110295 4.810071 11.409543 2.460652 9.974629 3.836930 12.386950 1.412013 11.941124 2.824230 13.726386 0.000000 4.829509 9.121803 2.460769 10.957376 3.837120 9.496462 2.824462 11.970950 1.412049 11.480689 2.446972 13.325327 0.000000 9.127032 4.829782 10.967866 2.460755 9.509519 3.837232 11.988448 2.824438 11.481574 1.412076 13.340334 2.446979 12.886415 0.000000 5.320968 9.740070 2.845240 11.814310 4.347060 10.351082 2.449319 12.804343 2.449134 12.353346 1.414735 14.163126 1.414671 13.756556 0.000000 9.739324 5.320916 11.818676 2.845238 10.358549 4.347055 12.815755 2.449297 12.347735 2.449172 14.171657 1.414744 13.749638 1.414672 14.606826 0.000000 1.724274 2.970392 4.180096 5.304220 2.854946 3.884655 5.004475 6.120872 5.002851 6.125224 6.320084 7.474292 6.319107 7.478107 6.887938 8.072240 0.000000 2.970393 1.724268 5.304385 4.180178 3.884931 2.854988 6.126578 5.000567 6.119801 5.006903 7.478936 6.317035 7.473629 6.322353 8.072292 6.888060 1.246501 0.000000 2.489080 5.255859 2.185768 7.082469 1.100258 5.690837 3.440110 8.213886 2.715703 7.493720 4.621041 9.504485 4.109900 8.889138 4.890705 9.807493 2.950458 3.797613 0.000000 2.487191 5.257418 2.186418 7.599732 1.100348 6.271959 2.724270 8.662351 3.434668 8.020948 4.116007 9.923764 4.617390 9.368952 4.891714 10.243722 2.969990 3.817773 1.806946 0.000000 5.261981 2.489340 7.083913 2.185828 5.696233 1.100256 8.220443 3.440054 7.486519 2.716042 9.508036 4.621088 8.880770 4.110257 9.804385 4.890921 3.803458 2.955052 5.035876 5.822951 0.000000 5.249000 2.487028 7.586894 2.186333 6.263534 1.100345 8.654835 2.723903 7.999281 3.434701 9.912868 4.115616 9.345805 4.617311 10.225740 4.891458 3.811265 2.965508 5.809944 6.478487 1.806943 0.000000 3.656799 7.423498 2.179496 9.936485 2.744219 8.569489 1.096727 10.883917 3.438916 10.462186 2.177880 12.180175 3.921185 11.804846 3.442618 12.605865 4.853401 5.891819 3.764975 2.515772 8.215213 8.623435 0.000000 7.409428 3.655687 9.923031 2.179439 8.560400 2.743816 10.876285 1.096722 10.439354 3.438877 12.168963 2.177905 11.780075 3.921156 12.586706 3.442628 5.881200 4.845972 8.202458 8.623987 3.764679 2.515203 10.706236 0.000000 3.700029 7.433496 2.179549 8.979847 2.744264 7.544295 3.439016 10.030198 1.096771 9.473429 3.920955 11.361532 2.177703 10.872777 3.442366 11.746584 4.850476 5.879364 2.500386 3.755739 6.856110 7.413713 4.344966 9.903215 0.000000 7.445745 3.700797 8.995289 2.179564 7.562181 2.744577 10.051904 3.439039 9.479974 1.096772 11.380937 3.920996 10.878671 2.177731 11.758807 3.442399 5.889506 4.857828 6.868962 7.440520 2.500917 3.755980 9.931295 4.344929 8.875961 0.000000 5.590709 9.816243 3.450832 12.229681 4.713168 10.808928 2.176073 13.173293 3.919818 12.775394 1.095632 14.506110 3.440816 14.145713 2.180169 14.961088 7.070855 8.207645 5.572835 4.817796 10.391812 10.762013 2.505337 12.942163 5.016584 12.213015 0.000000 9.805593 5.590125 12.222560 3.450845 10.806003 4.712990 13.172656 2.176067 12.758130 3.919861 14.501850 1.095634 14.126328 3.440822 14.948055 2.180177 8.200198 7.065960 10.385272 10.769678 5.572821 4.817324 12.949633 2.505406 12.189871 5.016627 15.263607 0.000000 5.619865 9.824099 3.451017 11.465708 4.713283 10.015411 3.920120 12.477145 2.176254 11.978568 3.440842 13.825757 1.095661 13.377191 2.180118 14.244247 7.069367 8.199106 4.809077 5.566995 9.353910 9.819269 5.016843 12.286300 2.505261 11.370705 4.347765 14.624569 0.000000 9.833231 5.620283 11.481736 3.450998 10.033362 4.713445 12.500412 3.920098 11.985193 2.176260 13.846957 3.440856 13.383270 1.095664 14.257482 2.180127 8.206402 7.074438 9.367154 9.847235 4.809519 5.566984 12.316598 5.016816 11.370327 2.505263 14.650296 4.347780 13.863513 0.000000 6.359124 10.826546 3.940933 12.888408 5.442755 11.420450 3.442444 13.868680 3.442334 13.431921 2.181380 15.232929 2.181364 14.836192 1.095695 15.686191 7.956893 9.151310 5.967095 5.968108 10.869255 11.269365 4.347881 13.632752 4.347680 12.832389 2.513050 16.009301 2.513038 15.333027 0.000000 10.825829 6.359076 12.893944 3.940930 11.428941 5.442749 13.881516 3.442427 13.427322 3.442365 15.242956 2.181394 14.830281 2.181358 15.687447 1.095695 9.151286 7.957027 10.873496 11.288637 5.967326 5.967830 13.653478 4.347912 12.821033 4.347704 16.024055 2.513068 15.320589 2.513040 16.768017 0.000000 1.4008771 0.0799536 0.0785339 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= 197 197 197 197 197 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 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 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= 10440 NPrTT= 51778 LenC2= 7673 LenP2D= 23639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.16D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1412.77357655717 -1412.88577835416 -0.112201796988 -1413.09660414778 -0.210825793620 -1413.09489314445 0.001711003325 -1413.10440013320 -0.009506988745 -1413.10696708740 -0.002566954208 -1413.10698925993 -0.000022172528 -1413.10699299581 -0.000003735874 -1413.10706636158 -0.000073365771 -1413.10706658680 -0.000000225222 -1413.10706655215 0.000000034653 -1413.10706661522 -0.000000063072 -1413.10706661914 -0.000000003924 -1413.10706661957 -0.000000000432 -1413.10706661960 -0.000000000022 -1413.10706661961 -0.000000000019 -1413.10706662 16 1.408863244296e+03 -5.856891799549e+03 1.768617119389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.55146522e-04 -7.82870165e-01 1.16442761e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 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 1 1 -0.027230196 0.023341395 0.028691503 0.027251405 0.022443783 -0.029375444 -0.000322604 -0.008256730 -0.008094329 0.000306447 -0.008002979 0.008346707 -0.004585574 -0.021916862 -0.021638069 0.004570452 -0.021274212 0.022274890 0.002014472 0.003368250 -0.003196462 -0.002007875 0.003464988 0.003082787 0.002923622 -0.002687717 0.002699055 -0.002924397 -0.002769569 -0.002599068 -0.006508160 0.007630294 -0.005296265 0.006519218 0.007782276 0.005056188 -0.004207592 -0.006415088 0.008361481 0.004191656 -0.006665667 -0.008152250 -0.009655521 0.000406085 0.002087219 0.009661004 0.000305129 -0.002108144 -0.006588701 -0.000891807 0.001214776 0.006587482 -0.000934247 -0.001188281 -0.000415739 0.002764318 0.003691948 -0.000439852 0.003594043 0.003236912 0.000406144 0.002658070 -0.003756247 0.000454713 0.003495825 -0.003336640 0.002790389 0.002340511 -0.003550100 -0.002789117 0.002449407 0.003477829 0.003765153 -0.003199099 0.001784727 -0.003766374 -0.003238343 -0.001703017 -0.002845973 0.002815355 -0.002300041 0.002848703 0.002877707 0.002216512 -0.001955846 -0.002815487 0.003184415 0.001951279 -0.002910595 -0.003108947 -0.005085953 0.000139735 0.001018400 0.005087334 0.000101234 -0.001022046 0.029375444 0.008933469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.13079047919 -1413.13080551548 -0.000015036285 -1413.13080539509 0.000000120390 -1413.13080559075 -0.000000195664 -1413.13080559903 -0.000000008277 -1413.13080560217 -0.000000003146 -1413.13080560249 -0.000000000313 -1413.13080560245 0.000000000034 -1413.13080560252 -0.000000000062 -1413.13080560 9 1.407584897146e+03 -5.784874322683e+03 1.733376373466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.110572 -88.110569 -9.937756 -9.937756 -9.927585 -9.927582 -9.922842 -9.921426 -9.914611 -9.914606 -9.914463 -9.914462 -9.914309 -9.914300 -9.914014 -9.914012 -9.913855 -9.913850 -7.710672 -7.710650 -5.734148 -5.734143 -5.728806 -5.728802 -5.719803 -5.719799 -0.788594 -0.788369 -0.749279 -0.738482 -0.704655 -0.691499 -0.682065 -0.682061 -0.641292 -0.616545 -0.593841 -0.554239 -0.554237 -0.532513 -0.531315 -0.466854 -0.466774 -0.436905 -0.425580 -0.425521 -0.419969 -0.415594 -0.406988 -0.381569 -0.381563 -0.377588 -0.376550 -0.366191 -0.366085 -0.338526 -0.332592 -0.319470 -0.318554 -0.312241 -0.310292 -0.306696 -0.306469 -0.276884 -0.275987 -0.234314 -0.234282 -0.231046 -0.230743 -0.192556 -0.190668 -0.066074 -0.066034 -0.045358 -0.045270 -0.017341 -0.015414 0.019406 0.048353 0.048551 0.067333 0.088547 0.091470 0.091568 0.096895 0.113090 0.113710 0.125889 0.126478 0.132397 0.132583 0.145246 0.148058 0.148088 0.153398 0.159598 0.161817 0.178063 0.179844 0.209666 0.210121 0.221623 0.221818 0.228695 0.252063 0.254938 0.255699 0.263291 0.272051 0.277855 0.283846 0.290086 0.292099 0.296803 0.302425 0.316557 0.318122 0.327793 0.328243 0.335688 0.348110 0.348839 0.352993 0.354358 0.358135 0.359084 0.363839 0.367277 0.377099 0.392796 0.392970 0.396019 0.396200 0.403287 0.411898 0.416740 0.423630 0.434698 0.436981 0.447177 0.450544 0.472551 0.476573 0.484789 0.492757 0.497004 0.503331 0.515607 0.545531 0.600119 0.601990 0.606861 0.607960 0.610145 0.614547 0.621654 0.621899 0.637013 0.648151 0.661716 0.663509 0.697684 0.699492 0.719761 0.720186 0.731938 0.749999 0.776722 0.818420 0.879904 0.883825 0.906251 0.906792 0.910150 0.912267 0.929702 0.948594 0.957467 0.981022 1.012622 1.021370 1.022627 1.042594 1.092500 1.094259 1.106236 1.107682 1.139953 1.149189 1.149488 1.208846 1.212784 1.292375 1.294077 1.297037 1.300201 1.474194 1.474543 5.122886 5.124416 5.135960 5.140646 5.216381 5.252148 7.386537 7.490168 22.283124 22.297654 22.385450 22.513369 22.514188 22.543415 22.543499 22.601861 22.602561 22.650906 22.654083 22.659166 22.659502 22.765447 22.765746 22.787768 191.635920 191.744622 121.096206 121.096269 15.956337 15.956337 15.955914 15.956002 15.949110 15.959679 15.955385 15.955405 15.955792 15.955822 15.955071 15.955060 15.956354 15.956349 15.956135 15.956134 18.394049 18.394063 17.453477 17.453600 17.462474 17.462477 17.474482 17.474481 1.499357 1.493933 1.894608 1.824328 1.673192 1.883205 1.606908 1.606910 1.752361 1.654663 1.980296 1.431758 1.431755 1.465402 1.473678 1.011761 1.013041 1.722121 1.206720 1.207441 1.356332 1.393218 1.538746 1.192923 1.192948 1.295988 1.319304 1.242045 1.240842 1.368441 1.293658 1.309314 1.369872 1.445710 1.497286 1.363078 1.377747 1.453014 1.438434 1.145504 1.142061 1.282950 1.279370 1.678103 1.689658 1.667953 1.675041 1.375269 1.375746 1.706783 1.599101 2.577141 1.754909 1.743222 2.025623 1.498916 1.183423 1.203889 1.893652 1.230578 1.276961 1.142536 1.168955 1.194415 1.195684 1.173031 1.343906 1.341179 1.256258 1.303545 1.334933 1.338896 1.368936 0.807300 0.808768 1.170534 1.225547 1.062134 1.223783 1.148908 1.148958 1.180481 1.416325 1.187619 1.366407 1.433037 1.306295 1.302335 1.394829 1.626725 1.304719 1.392663 1.380455 1.747171 1.552531 1.774879 1.763702 1.766420 1.814735 1.821108 1.750641 1.502093 1.574261 1.650715 1.666117 1.787333 1.625863 1.671948 1.726768 1.859936 2.147938 2.171467 2.125717 2.199908 2.058991 1.827984 1.777427 1.959240 1.921121 1.848775 1.957034 2.248170 2.316741 2.376069 2.045743 2.018003 2.033969 2.139374 2.858567 2.623284 2.670474 2.683476 2.386507 2.172855 2.207471 2.512902 2.322608 2.906717 2.907429 2.629910 2.399690 2.421838 3.497407 3.244451 2.881547 2.985807 2.987573 2.933369 2.896768 3.170338 2.974374 3.066908 2.925930 3.054816 3.057925 3.063581 3.172068 2.698342 2.739771 2.627017 2.629715 3.672046 2.552100 2.566629 2.668830 2.694714 2.639684 2.651097 2.643644 2.642905 2.895618 2.895393 13.839191 13.836834 13.865390 13.873435 13.886812 13.900573 29.757809 29.774167 57.405422 57.408529 57.363183 57.410784 57.410458 57.406463 57.406450 57.400432 57.400715 57.384756 57.385071 57.395152 57.395155 57.380621 57.380766 57.438815 495.203072 495.322183 1.407584897146D+03 PT2048.400S 2018-03-29T19:03:42.000+02:00 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 S S 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 H H 0.366544 0.366534 0.451932 0.451924 -0.850471 -0.850461 -0.367225 -0.367329 -0.370954 -0.370837 -0.220433 -0.220429 -0.220391 -0.220393 -0.239912 -0.239918 -0.297349 -0.297351 0.280665 0.283442 0.280668 0.283435 0.243633 0.243610 0.242029 0.242046 0.232099 0.232103 0.231757 0.231755 0.234635 0.234640 0.00000 -9.92758 -9.92284 -9.92143 -9.91461 -9.91461 -9.91446 -9.91446 -9.91431 -9.91430 -9.91401 -9.91401 -9.91386 -9.91385 -7.71067 -7.71065 -5.73415 -5.73414 -5.72881 -5.72880 -5.71980 -5.71980 -0.78859 -0.78837 -0.74928 -0.73848 -0.70465 -0.69150 -0.68206 -0.68206 -0.64129 -0.61654 -0.59384 -0.55424 -0.55424 -0.53251 -0.53131 -0.46685 -0.46677 -0.43690 -0.42558 -0.42552 -0.41997 -0.41559 -0.40699 -0.38157 -0.38156 -0.37759 -0.37655 -0.36619 -0.36609 -0.33853 -0.33259 -0.31947 -0.31855 -0.31224 -0.31029 -0.30670 -0.30647 -0.27688 -0.27599 -0.23431 -0.23428 -0.23105 -0.23074 -0.19256 -0.19067 -0.06607 -0.06603 -0.04536 -0.04527 -0.01734 -0.01541 0.01941 0.04835 0.04855 0.06733 0.08855 0.09147 0.09157 0.09690 0.11309 0.11371 0.12589 0.12648 0.13240 0.13258 0.14525 0.14806 0.14809 0.15340 0.15960 0.16182 0.17806 0.17984 0.20967 0.21012 0.22162 0.22182 0.22869 0.25206 0.25494 0.25570 0.26329 0.27205 0.27785 0.28385 0.29009 0.29210 0.29680 0.30242 0.31656 0.31812 0.32779 0.32824 0.33569 0.34811 0.34884 0.35299 0.35436 0.35814 0.35908 0.36384 0.36728 0.37710 0.39280 0.39297 0.39602 0.39620 0.40329 0.41190 0.41674 0.42363 0.43470 0.43698 0.44718 0.45054 0.47255 0.47657 0.48479 0.49276 0.49700 0.50333 0.51561 0.54553 0.60012 0.60199 0.60686 0.60796 0.61015 0.61455 0.62165 0.62190 0.63701 0.64815 0.66172 0.66351 0.69768 0.69949 0.71976 0.72019 0.73194 0.75000 0.77672 0.81842 0.87990 0.88382 0.90625 0.90679 0.91015 0.91227 0.92970 0.94859 0.95747 0.98102 1.01262 1.02137 1.02263 1.04259 1.09250 1.09426 1.10624 1.10768 1.13995 1.14919 1.14949 1.20885 1.21278 1.29237 1.29408 1.29704 1.30020 1.47419 1.47454 5.12289 5.12442 5.13596 5.14065 5.21638 5.25215 7.38654 7.49017 22.28312 22.29765 22.38545 22.51337 22.51419 22.54342 22.54350 22.60186 22.60256 22.65091 22.65408 22.65917 22.65950 22.76545 22.76575 22.78777 191.63592 191.74462 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 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74109 1.22727 0.97874 1.00673 1.10010 0.82736 1.78898 1.80237 1.80249 0.21219 0.21032 0.21029 0.58117 0.74931 0.75103 0.32050 0.70711 0.71614 0.74109 1.22727 0.97874 1.00673 1.10010 0.82735 1.78901 1.80280 1.80202 0.21219 0.21024 0.21038 0.58163 0.75503 0.74483 0.32168 0.71639 0.70570 1.17439 0.81406 0.75496 0.37986 0.88818 0.85324 0.84463 -0.18038 -0.01379 0.00513 1.17439 0.81406 0.75496 0.37986 0.88823 0.85702 0.84079 -0.18066 -0.02580 0.01751 1.17438 0.81408 0.72035 0.85673 0.88349 0.86494 0.87889 0.12112 0.24675 0.24659 1.17438 0.81408 0.72035 0.85671 0.88389 0.87010 0.87333 0.12101 0.25158 0.24190 1.17441 0.81406 0.75469 0.54858 0.91655 0.84783 0.84004 0.04396 0.19897 0.22813 1.17441 0.81406 0.75470 0.54861 0.91681 0.85258 0.83500 0.04446 0.19731 0.22913 1.17441 0.81406 0.75471 0.54784 0.92655 0.84653 0.83114 0.10565 0.19341 0.17723 1.17441 0.81406 0.75470 0.54783 0.92653 0.85099 0.82671 0.10472 0.19035 0.18130 1.17442 0.81416 0.75682 0.51641 0.92229 0.84736 0.83314 0.05194 0.15124 0.14969 1.17442 0.81416 0.75683 0.51641 0.92228 0.85207 0.82846 0.05077 0.14641 0.15569 1.17442 0.81416 0.75680 0.51607 0.91284 0.85044 0.83961 -0.01218 0.17367 0.19149 1.17442 0.81416 0.75680 0.51608 0.91305 0.85534 0.83449 -0.01162 0.17041 0.19420 1.17443 0.81417 0.75680 0.53222 0.93764 0.83538 0.82574 0.14009 0.09735 0.12039 1.17443 0.81417 0.75680 0.53222 0.93784 0.83965 0.82126 0.14034 0.09017 0.12733 1.17439 0.81416 0.72307 0.65767 0.91536 0.83242 0.83073 -0.14837 0.23652 0.22019 1.17439 0.81416 0.72307 0.65782 0.91515 0.82907 0.83429 -0.14839 0.23673 0.22005 0.50965 0.21239 0.50932 0.20896 0.50968 0.21243 0.50930 0.20894 0.51519 0.24610 0.51519 0.24610 0.51540 0.24801 0.51540 0.24800 0.51565 0.25493 0.51565 0.25493 0.51569 0.25531 0.51569 0.25531 0.51556 0.25300 0.51556 0.25300 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 S S 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 H H 0.266811 0.266811 0.479724 0.479632 -0.807319 -0.807319 -0.367221 -0.367078 -0.371530 -0.371598 -0.217485 -0.217498 -0.217315 -0.217315 -0.234220 -0.234213 -0.256151 -0.256356 0.277956 0.281713 0.277890 0.281763 0.238707 0.238715 0.236591 0.236604 0.229415 0.229416 0.228997 0.229001 0.231438 0.231436 0.00000 -2.12693115e-03 -9.40311347e-01 1.61013302e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0054 -2.3900 0.0409 2.3904 -88.0193 -121.2368 -119.4613 -0.0156 2.9477 0.0450 21.5531 -11.6643 -9.8888 -0.0156 2.9477 0.0450 -0.1900 -122.3147 2.7146 1.5159 -31.8073 1.1914 -1.8281 -35.5540 1.0514 59.2834 -14007.2067 -871.3152 -487.3141 1.8289 -117.4804 7.2708 5.4207 9.7272 2.8703 -2905.9281 -2884.2424 -198.0695 1.0503 -18.0792 3.4720 0 -1413.1308056 2.787E-9 4.669E-6 16.0242338,-8.6721436,-7.3520901,-0.0115722,2.1915449,0.033428 C01 [X(C16H14S2)] -0.0021269 -0.9403113 0.0161013 @ -0.000007609 0.000005762 -0.000003608 0.000006694 0.000004690 -0.000012998 -0.000007342 0.000000512 0.000007101 0.000005841 0.000000721 -0.000008177 0.000007743 -0.000006338 -0.000009785 -0.000009800 -0.000006589 0.000010634 -0.000001499 -0.000000526 -0.000001468 0.000001519 0.000004331 -0.000000716 0.000002926 0.000001605 0.000000131 -0.000003736 -0.000000087 0.000003123 -0.000001311 -0.000000597 0.000003157 0.000000986 0.000001264 -0.000003416 -0.000002265 0.000000094 -0.000000898 0.000003058 -0.000001220 0.000003429 0.000002342 -0.000000581 0.000002333 -0.000002894 -0.000001464 -0.000003205 0.000020020 -0.000008392 -0.000000354 -0.000015078 0.000002922 0.000012418 -0.000000415 0.000000102 0.000001962 -0.000000825 0.000000457 0.000002484 0.000001135 0.000000889 -0.000001412 0.000000581 0.000002963 -0.000001704 -0.000000359 -0.000002429 0.000002052 -0.000000119 0.000000208 -0.000004307 -0.000000274 0.000000936 0.000001558 0.000000569 -0.000000044 0.000000615 -0.000000223 -0.000002204 0.000000636 0.000000140 0.000000177 -0.000002821 0.000000085 0.000002172 0.000002259 -0.000000047 0.000000426 0.000000493 0.000000538 0.000000058 0.000001690 -0.000000381 0.000000181 -0.000001206 256.3011999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284509 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.3011999999999 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20536.inp" -scrdir="/scratch/" chk=000284509-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 000284509 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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| 0.000018 0.000006 0.040532 0.014648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.067035e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.7822680401 224 512 224 71 71 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 0 256.3011999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693467 0.000000 2.839758 6.933690 0.000000 6.932833 2.839727 9.050414 0.000000 1.966958 5.466234 1.501840 7.614071 0.000000 5.465285 1.966980 7.610638 1.501837 6.200052 0.000000 3.614722 7.737867 1.420323 10.079982 2.538566 8.661835 0.000000 7.729979 3.614177 10.073719 1.420333 8.659472 2.538386 11.059835 0.000000 3.639400 7.743216 1.420255 9.561473 2.538490 8.107429 2.445043 10.595837 0.000000 7.749445 3.639811 9.570798 1.420245 8.119573 2.538654 10.611706 2.445053 10.075438 0.000000 4.810480 9.117071 2.460644 11.412844 3.837058 9.974140 1.412035 12.383629 2.824189 11.954402 0.000000 9.110295 4.810071 11.409543 2.460651 9.974628 3.836930 12.386950 1.412012 11.941124 2.824230 13.726386 0.000000 4.829508 9.121803 2.460769 10.957376 3.837119 9.496461 2.824462 11.970950 1.412049 11.480688 2.446972 13.325326 0.000000 9.127032 4.829781 10.967866 2.460755 9.509519 3.837232 11.988448 2.824438 11.481574 1.412076 13.340334 2.446979 12.886414 0.000000 5.320968 9.740070 2.845240 11.814310 4.347060 10.351082 2.449319 12.804343 2.449134 12.353346 1.414734 14.163125 1.414672 13.756556 0.000000 9.739324 5.320915 11.818676 2.845238 10.358550 4.347055 12.815755 2.449297 12.347736 2.449173 14.171658 1.414743 13.749638 1.414672 14.606826 0.000000 1.724275 2.970393 4.180096 5.304220 2.854946 3.884655 5.004475 6.120873 5.002851 6.125224 6.320084 7.474291 6.319106 7.478107 6.887938 8.072240 0.000000 2.970394 1.724268 5.304386 4.180178 3.884931 2.854988 6.126578 5.000567 6.119802 5.006902 7.478936 6.317034 7.473629 6.322352 8.072292 6.888060 1.246501 0.000000 2.489080 5.255859 2.185768 7.082469 1.100259 5.690837 3.440110 8.213886 2.715703 7.493720 4.621042 9.504484 4.109900 8.889137 4.890705 9.807493 2.950458 3.797613 0.000000 2.487191 5.257419 2.186418 7.599733 1.100349 6.271959 2.724270 8.662352 3.434668 8.020948 4.116007 9.923764 4.617389 9.368952 4.891714 10.243723 2.969990 3.817774 1.806946 0.000000 5.261981 2.489339 7.083913 2.185828 5.696232 1.100256 8.220442 3.440054 7.486520 2.716042 9.508036 4.621088 8.880770 4.110257 9.804385 4.890921 3.803457 2.955051 5.035876 5.822951 0.000000 5.249000 2.487027 7.586894 2.186332 6.263534 1.100344 8.654835 2.723903 7.999282 3.434701 9.912868 4.115616 9.345804 4.617311 10.225739 4.891459 3.811265 2.965508 5.809943 6.478487 1.806943 0.000000 3.656799 7.423498 2.179496 9.936485 2.744218 8.569489 1.096726 10.883917 3.438916 10.462185 2.177880 12.180174 3.921185 11.804845 3.442618 12.605864 4.853401 5.891819 3.764975 2.515771 8.215212 8.623435 0.000000 7.409429 3.655686 9.923031 2.179438 8.560400 2.743816 10.876285 1.096722 10.439355 3.438877 12.168963 2.177904 11.780075 3.921155 12.586706 3.442627 5.881200 4.845972 8.202458 8.623988 3.764679 2.515203 10.706236 0.000000 3.700029 7.433496 2.179550 8.979848 2.744264 7.544295 3.439017 10.030199 1.096771 9.473429 3.920955 11.361532 2.177703 10.872778 3.442366 11.746584 4.850477 5.879365 2.500387 3.755740 6.856110 7.413712 4.344967 9.903216 0.000000 7.445745 3.700797 8.995290 2.179564 7.562182 2.744578 10.051904 3.439039 9.479974 1.096771 11.380937 3.920996 10.878671 2.177730 11.758807 3.442399 5.889506 4.857828 6.868962 7.440520 2.500917 3.755981 9.931294 4.344928 8.875961 0.000000 5.590708 9.816243 3.450831 12.229681 4.713167 10.808927 2.176073 13.173293 3.919818 12.775394 1.095633 14.506109 3.440816 14.145712 2.180169 14.961088 7.070855 8.207645 5.572835 4.817795 10.391811 10.762013 2.505337 12.942163 5.016584 12.213015 0.000000 9.805593 5.590124 12.222560 3.450844 10.806003 4.712990 13.172655 2.176066 12.758131 3.919861 14.501850 1.095634 14.126328 3.440823 14.948055 2.180177 8.200197 7.065959 10.385271 10.769678 5.572821 4.817324 12.949632 2.505405 12.189871 5.016627 15.263606 0.000000 5.619864 9.824099 3.451017 11.465708 4.713283 10.015411 3.920121 12.477146 2.176253 11.978568 3.440842 13.825757 1.095661 13.377191 2.180119 14.244247 7.069367 8.199106 4.809077 5.566995 9.353910 9.819269 5.016843 12.286300 2.505260 11.370706 4.347765 14.624568 0.000000 9.833231 5.620282 11.481736 3.450999 10.033362 4.713445 12.500412 3.920098 11.985194 2.176260 13.846957 3.440855 13.383270 1.095663 14.257482 2.180127 8.206402 7.074437 9.367154 9.847235 4.809520 5.566984 12.316597 5.016816 11.370328 2.505263 14.650296 4.347780 13.863513 0.000000 6.359124 10.826546 3.940932 12.888407 5.442755 11.420450 3.442444 13.868680 3.442333 13.431920 2.181379 15.232928 2.181364 14.836191 1.095695 15.686191 7.956892 9.151310 5.967094 5.968107 10.869254 11.269364 4.347881 13.632752 4.347680 12.832389 2.513050 16.009300 2.513038 15.333027 0.000000 10.825829 6.359075 12.893944 3.940929 11.428940 5.442749 13.881516 3.442426 13.427322 3.442365 15.242956 2.181394 14.830280 2.181358 15.687446 1.095694 9.151286 7.957026 10.873496 11.288637 5.967326 5.967830 13.653477 4.347911 12.821033 4.347704 16.024055 2.513068 15.320588 2.513039 16.768016 0.000000 C16H14S2 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 0 256.3011999999999 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,17,18,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,15.3,16.3/rA:32SSC3C3CCC3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4;s3;s4;s7;s8;s9;s10;s11s13;s12s14;s1;s2s17;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4008772 0.0799536 0.0785339 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 7673 LenP2D= 23639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.16D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1412.81263606265 -1412.90139337408 -0.088757311437 -1413.11883929734 -0.217445923260 -1413.12172794056 -0.002888643222 -1413.12995729787 -0.008229357303 -1413.13065208532 -0.000694787458 -1413.13069368306 -0.000041597737 -1413.13069796903 -0.000004285971 -1413.13080427806 -0.000106309027 -1413.13080443133 -0.000000153274 -1413.13080430312 0.000000128216 -1413.13080450215 -0.000000199030 -1413.13080452040 -0.000000018249 -1413.13080452080 -0.000000000405 -1413.13080452083 -0.000000000027 -1413.13080452082 0.000000000007 -1413.13080452 16 1.407584907767e+03 -5.784874379311e+03 1.733376398983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237534. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 9.63D+02 1.54D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 2.45D+02 5.27D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 6.52D-01 7.39D-02. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 2.80D-04 1.76D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 5.36D-08 2.19D-05. 11 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.64D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.15D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.667 -0.063 150.796 8.757 -0.052 136.297 709.920 -0.223 291.162 29.424 -0.172 261.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.300S 2018-03-29T19:10:12.000+02:00 -88.11057 -88.11057 -9.93776 -9.93776 -9.92759 -9.92758 -9.92284 -9.92143 -9.91461 -9.91461 -9.91446 -9.91446 -9.91431 -9.91430 -9.91401 -9.91401 -9.91386 -9.91385 -7.71067 -7.71065 -5.73415 -5.73414 -5.72881 -5.72880 -5.71980 -5.71980 -0.78859 -0.78837 -0.74928 -0.73848 -0.70465 -0.69150 -0.68207 -0.68206 -0.64129 -0.61654 -0.59384 -0.55424 -0.55424 -0.53251 -0.53131 -0.46685 -0.46677 -0.43690 -0.42558 -0.42552 -0.41997 -0.41559 -0.40699 -0.38157 -0.38156 -0.37759 -0.37655 -0.36619 -0.36609 -0.33853 -0.33259 -0.31947 -0.31855 -0.31224 -0.31029 -0.30670 -0.30647 -0.27688 -0.27599 -0.23431 -0.23428 -0.23105 -0.23074 -0.19256 -0.19067 -0.06607 -0.06603 -0.04536 -0.04527 -0.01734 -0.01541 0.01941 0.04835 0.04855 0.06733 0.08855 0.09147 0.09157 0.09690 0.11309 0.11371 0.12589 0.12648 0.13240 0.13258 0.14525 0.14806 0.14809 0.15340 0.15960 0.16182 0.17806 0.17984 0.20967 0.21012 0.22162 0.22182 0.22869 0.25206 0.25494 0.25570 0.26329 0.27205 0.27786 0.28385 0.29009 0.29210 0.29680 0.30242 0.31656 0.31812 0.32779 0.32824 0.33569 0.34811 0.34884 0.35299 0.35436 0.35814 0.35908 0.36384 0.36728 0.37710 0.39280 0.39297 0.39602 0.39620 0.40329 0.41190 0.41674 0.42363 0.43470 0.43698 0.44718 0.45054 0.47255 0.47657 0.48479 0.49276 0.49700 0.50333 0.51561 0.54553 0.60012 0.60199 0.60686 0.60796 0.61015 0.61455 0.62165 0.62190 0.63701 0.64815 0.66172 0.66351 0.69768 0.69949 0.71976 0.72019 0.73194 0.75000 0.77672 0.81842 0.87990 0.88382 0.90625 0.90679 0.91015 0.91227 0.92970 0.94859 0.95747 0.98102 1.01262 1.02137 1.02263 1.04259 1.09250 1.09426 1.10624 1.10768 1.13995 1.14919 1.14949 1.20885 1.21278 1.29237 1.29408 1.29704 1.30020 1.47419 1.47454 5.12289 5.12442 5.13596 5.14065 5.21638 5.25215 7.38654 7.49017 22.28312 22.29765 22.38545 22.51337 22.51419 22.54342 22.54350 22.60186 22.60256 22.65091 22.65408 22.65917 22.65950 22.76545 22.76575 22.78777 191.63592 191.74462 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 S S 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 H H 0.266808 0.266815 0.479692 0.479667 -0.807313 -0.807327 -0.367216 -0.367084 -0.371502 -0.371627 -0.217480 -0.217504 -0.217325 -0.217302 -0.234219 -0.234215 -0.256151 -0.256356 0.277956 0.281711 0.277890 0.281764 0.238707 0.238714 0.236589 0.236606 0.229413 0.229418 0.229002 0.228995 0.231437 0.231437 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 S S C C C C C C C C C C C C C C C C 0.266808 0.266815 0.479692 0.479667 -0.247645 -0.247672 -0.128509 -0.128370 -0.134914 -0.135021 0.011933 0.011914 0.011677 0.011693 -0.002782 -0.002778 -0.256151 -0.256356 0.00000 1.10871618e-03 9.40444615e-01 -3.48245188e-03 4.47666977e+02 -6.30574509e-02 1.50796138e+02 8.75693047e+00 -5.20410434e-02 1.36296961e+02 -11.9591 -0.0028 -0.0021 -0.0016 1.5274 2.1090 10.7297 17.7001 21.5787 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 10.6349 17.4588 21.2744 33.3472 36.7940 47.1801 69.4427 78.2278 104.5956 204.7444 239.7847 240.1440 246.5556 325.7841 327.2917 349.5497 349.7492 402.0596 402.0780 435.2051 460.6305 460.8007 538.9259 540.5418 616.5523 616.6284 617.4337 622.0203 700.8614 700.9794 773.0661 773.8423 809.2597 809.9101 851.3422 851.5211 878.6233 883.1240 890.5181 926.7329 927.0028 977.9576 978.0245 989.3738 989.3837 997.5594 997.5844 1026.1762 1026.2989 1065.6215 1066.2615 1114.6807 1115.1132 1173.8048 1173.8814 1187.9926 1188.2449 1210.0388 1211.9619 1226.5072 1227.8607 1325.6092 1325.8671 1385.3451 1385.4165 1440.9050 1441.0758 1455.3311 1455.9298 1483.6552 1483.7331 1592.1939 1592.2725 1612.4321 1612.5613 2098.1479 3049.0552 3049.1306 3122.8071 3122.8440 3124.4829 3124.4889 3131.5478 3131.6235 3137.4756 3137.4969 3149.5933 3149.6196 3166.0241 3166.0968 5.4883 4.5245 3.9465 4.4522 5.9526 7.3595 5.5439 6.0852 7.5537 7.1827 5.5600 6.6978 10.8716 2.2862 2.2685 11.0553 10.8001 2.7989 2.7988 23.7347 4.1235 4.1092 6.0455 6.0365 6.1457 6.3023 4.4739 4.4501 1.6806 1.6696 2.0985 2.1210 3.9272 3.9174 1.2524 1.2518 1.4729 1.4872 13.5348 1.4469 1.4530 1.3916 1.3917 6.1613 6.1630 1.3253 1.3252 2.1910 2.1923 1.4073 1.4096 1.1425 1.1394 1.0525 1.0524 1.1131 1.1135 1.1468 1.1737 3.1695 2.9908 1.2810 1.2804 8.8449 8.8508 2.2104 2.2108 1.1251 1.1258 2.3603 2.3581 6.0574 6.0571 6.1060 6.0956 11.9463 1.0572 1.0572 1.0856 1.0856 1.0888 1.0889 1.1094 1.1095 1.0919 1.0919 1.0964 1.0964 1.1017 1.1017 0.0004 0.0008 0.0011 0.0029 0.0047 0.0097 0.0158 0.0219 0.0487 0.1774 0.1884 0.2276 0.3894 0.1430 0.1432 0.7959 0.7784 0.2666 0.2666 2.6486 0.5155 0.5141 1.0345 1.0392 1.3764 1.4119 1.0049 1.0145 0.4864 0.4834 0.7389 0.7483 1.5154 1.5140 0.5348 0.5348 0.6699 0.6834 6.3239 0.7322 0.7357 0.7842 0.7843 3.5534 3.5545 0.7770 0.7770 1.3594 1.3605 0.9416 0.9442 0.8364 0.8348 0.8544 0.8545 0.9256 0.9263 0.9893 1.0157 2.8092 2.6566 1.3263 1.3262 10.0013 10.0091 2.7039 2.7051 1.4040 1.4060 3.0612 3.0586 9.0474 9.0479 9.3534 9.3390 30.9854 5.7909 5.7913 6.2376 6.2377 6.2628 6.2632 6.4102 6.4108 6.3326 6.3327 6.4078 6.4080 6.5063 6.5065 0.2186 0.0611 0.0085 0.5398 0.3560 0.0918 0.2993 0.5099 0.9513 1.9120 1.7444 5.6895 6.9029 1.5819 1.4265 1.5527 2.0493 0.0016 0.0019 0.0396 7.8671 6.9120 3.6958 23.6892 2.0403 0.2681 17.3792 13.1207 63.6357 52.3200 36.4376 27.5998 6.4174 7.6276 0.0234 0.0173 0.3487 0.6012 0.0557 2.1117 2.9202 0.0081 0.0083 0.7187 0.1179 0.0472 0.0567 13.7650 3.1150 5.9998 7.4315 3.4948 3.7830 0.0266 0.0264 3.4740 1.9643 3.7433 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