Gaussian 09 GINC-KIMIK2063 CBGUSER 000179004 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.23829999999987 0 1 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25593.inp" -scrdir="/scratch/" chk=000179004.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179004 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 32 16 14 14 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 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 11 14 11 5 6 11 14 19 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 13 30 31 32 33 34 35 36 37 15 16 17 18 38 39 40 41 19 42 43 1.7731 1.7839 1.2291 1.4693 1.4368 1.4192 1.3538 1.3519 1.525 1.0961 1.0967 1.5251 1.0972 1.0943 1.5304 1.0971 1.0974 1.5303 1.0971 1.0969 1.5208 1.0962 1.096 1.5207 1.0962 1.0959 1.0947 1.0945 1.0946 1.0947 1.0945 1.0946 1.3876 1.3905 1.4913 1.3906 1.0866 1.0958 1.095 1.0951 1.3856 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 5 5 6 14 3 3 3 7 7 20 3 3 3 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 12 12 28 8 8 8 13 13 30 1 1 2 9 9 9 32 32 33 10 10 10 35 35 36 1 1 4 14 14 16 15 15 18 15 15 15 39 39 40 16 16 19 4 4 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 14 6 11 11 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 2 3 3 32 33 34 33 34 34 35 36 37 36 37 37 4 15 15 16 17 17 18 38 38 39 40 41 40 41 41 19 42 42 18 43 43 101.6158 116.0636 117.0839 126.7373 116.5183 112.4308 109.1494 108.6279 110.5701 109.2078 106.671 112.4297 108.5458 110.3149 109.9136 109.896 105.4994 112.595 109.5799 109.3439 109.441 109.3939 106.2894 112.5942 109.7993 109.7851 109.1533 109.2356 106.0595 111.4094 109.8071 109.7703 109.0971 109.3863 107.2755 111.4093 109.7997 109.7773 109.0735 109.3915 107.2951 119.646 115.3594 124.9694 110.9834 110.2461 111.0173 108.0922 108.3202 108.076 110.9905 110.246 111.024 108.083 108.319 108.0722 115.1461 121.1076 123.7463 118.0511 123.0388 118.9102 119.7329 121.1492 119.1179 111.7269 110.7417 110.7504 106.9376 106.948 109.588 117.9074 121.0192 121.0734 124.0441 115.1696 120.7864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 14 14 11 11 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 19 19 14 14 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 4 4 14 14 17 17 14 14 14 16 16 16 15 15 38 38 16 16 42 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 2 3 4 15 7 20 21 7 20 21 8 22 23 8 22 23 1 2 1 2 1 15 18 43 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 18 38 18 38 39 40 41 39 40 41 19 42 19 42 4 43 4 43 -31.7326 150.0029 -59.9895 119.9988 -93.6397 29.4342 145.3797 89.9972 -146.929 -30.9834 -85.9586 35.8541 150.9895 90.0002 -148.1871 -33.0516 174.0868 -4.0725 -1.8358 -179.995 179.9806 -0.0074 0.0103 -179.9876 -178.8812 59.069 -57.0593 58.8452 -63.2047 -179.333 -58.2338 179.7164 63.5881 -178.8768 59.2856 -56.9439 60.0916 -61.7461 -177.9756 -55.5903 -177.428 66.3426 177.535 56.5554 -61.1462 -60.3367 178.6837 60.9821 55.7414 -65.2382 177.0602 177.5377 56.5929 -61.1323 -60.2593 178.7958 61.0707 55.2943 -65.6506 176.6243 60.1453 179.879 -60.3856 -178.461 -58.7272 61.0081 -61.3971 58.3367 178.072 60.1553 179.882 -60.3833 -178.476 -58.7494 60.9853 -61.3992 58.3274 178.0621 -179.9838 0.0567 0.0035 -179.956 -0.0019 -179.993 179.9593 -0.0319 -179.9073 -60.8127 60.9792 0.1336 119.2282 -118.9799 0.0044 179.9968 179.9958 -0.0118 -0.009 179.9888 179.9986 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11883 LenP2D= 36109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.27D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00294 0.00323 0.00365 0.00394 0.00479 0.00491 0.00629 0.00696 0.01043 0.01203 0.01542 0.01615 0.02031 0.02192 0.02235 0.02261 0.02295 0.02452 0.02762 0.03586 0.03589 0.03624 0.03633 0.04130 0.04198 0.04277 0.04724 0.04872 0.04878 0.04887 0.05298 0.05496 0.05551 0.05556 0.05608 0.05614 0.06103 0.06986 0.07463 0.08211 0.08248 0.08349 0.08353 0.09515 0.09826 0.12119 0.12135 0.12194 0.12207 0.12783 0.12960 0.14194 0.15202 0.15817 0.15982 0.15998 0.16000 0.16000 0.16001 0.16007 0.16014 0.16038 0.16102 0.16292 0.19739 0.21350 0.21898 0.21909 0.22001 0.22087 0.22223 0.22455 0.23751 0.24405 0.24888 0.25096 0.25178 0.26314 0.27079 0.29371 0.29468 0.29894 0.29937 0.30287 0.30607 0.33270 0.33747 0.33932 0.33972 0.34001 0.34014 0.34038 0.34073 0.34086 0.34105 0.34117 0.34131 0.34154 0.34170 0.34263 0.34270 0.34279 0.34281 0.34284 0.34301 0.34338 0.34824 0.35171 0.35277 0.35459 0.35592 0.36284 0.37610 0.40088 0.44697 0.45219 0.46371 0.47706 0.47980 0.53000 0.53786 0.80050 RFO step: Lambda=-5.76205595D-09. 1 2 0.00058040 0.00000017 0.00000010 0.00000001 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 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.61252 3.50654 2.37863 2.81106 2.79832 2.60126 2.55978 2.57606 2.92037 2.09223 2.08672 2.92304 2.09248 2.08950 2.92067 2.09619 2.09077 2.92029 2.09592 2.09239 2.91764 2.09549 2.09710 2.91746 2.09539 2.09696 2.09063 2.08886 2.08982 2.09067 2.08863 2.09002 2.69384 2.68328 2.85453 2.66715 2.07115 2.08559 2.08825 2.08700 2.66781 2.06857 2.07018 1.72986 2.05722 2.05213 2.17360 2.06363 1.96915 1.87933 1.88559 1.92796 1.91187 1.88766 1.98052 1.87532 1.90600 1.91345 1.92027 1.86423 1.95548 1.91499 1.89510 1.91158 1.91656 1.86803 1.95600 1.91010 1.90321 1.91247 1.91428 1.86555 1.96375 1.90558 1.91219 1.91031 1.91135 1.85762 1.96375 1.90721 1.91112 1.91096 1.91084 1.85689 2.12433 1.98030 2.17849 1.93870 1.94483 1.93505 1.88169 1.87857 1.88234 1.93802 1.94443 1.93618 1.88181 1.87911 1.88162 1.99977 2.10896 2.17347 2.02033 2.15070 2.11215 2.10589 2.07761 2.09968 1.93850 1.91456 1.94140 1.89520 1.90160 1.87079 2.06708 2.11599 2.10010 2.13581 2.02531 2.12206 -0.18857 2.96505 -1.92686 1.26037 -1.56430 0.56774 2.60274 1.55509 -2.59605 -0.56105 -1.57316 0.54504 2.56093 1.59232 -2.57266 -0.55677 3.11515 -0.01398 -0.05027 3.10379 -3.10371 -0.00969 -0.00714 3.13689 3.12210 0.99487 -1.04128 1.01764 -1.10960 3.13744 -1.05993 3.09602 1.05987 3.10080 0.97548 -1.05956 1.00409 -1.12122 3.12691 -1.04116 3.11671 1.08166 3.13807 1.01350 -1.01455 -1.01593 -3.14050 1.11464 1.03065 -1.09392 -3.12196 -3.14032 1.01633 -1.01117 -1.01636 3.14028 1.11279 1.02640 -1.10014 -3.12763 1.05346 -3.13130 -1.03450 -3.10785 -1.00942 1.08737 -1.07759 1.02084 3.11764 1.04708 -3.13824 -1.04186 -3.11169 -1.01383 1.08254 -1.08223 1.01564 3.11201 3.10830 -0.03726 0.01708 -3.12847 -0.00812 3.13760 3.13733 -0.00013 2.88725 -1.30073 0.76598 -0.25850 1.83670 -2.37978 -0.00679 3.14146 3.13062 -0.00431 0.01515 -3.12902 -3.13305 0.00597 -0.00001 0.00002 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 -0.00030 -0.00031 -0.00030 -0.00030 -0.00031 -0.00030 -0.00030 -0.00031 -0.00030 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00030 -0.00030 -0.00029 -0.00027 -0.00027 -0.00026 -0.00029 -0.00029 -0.00028 -0.00010 -0.00010 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00010 0.00021 0.00021 -0.00006 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00005 0.00007 0.00007 0.00005 0.00007 0.00007 -0.00002 0.00004 -0.00003 0.00002 0.00010 -0.00003 0.00004 -0.00008 -0.00006 0.00011 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00004 0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00006 -0.00005 0.00000 -0.00001 0.00001 -0.00004 0.00009 -0.00004 -0.00003 -0.00005 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00023 -0.00024 -0.00002 -0.00011 0.00058 0.00058 0.00059 0.00072 0.00071 0.00073 -0.00011 -0.00016 -0.00017 -0.00026 -0.00031 -0.00032 0.00004 0.00003 0.00019 0.00018 0.00002 0.00011 -0.00016 0.00003 -0.00056 -0.00057 -0.00051 -0.00059 -0.00059 -0.00054 -0.00061 -0.00061 -0.00056 0.00013 0.00014 0.00010 0.00019 0.00020 0.00017 0.00019 0.00019 0.00016 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00035 -0.00037 -0.00038 -0.00038 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00042 -0.00042 -0.00041 -0.00039 -0.00039 -0.00038 -0.00040 -0.00040 -0.00039 -0.00017 -0.00018 -0.00017 -0.00018 -0.00018 -0.00018 -0.00017 -0.00018 -0.00017 0.00006 0.00013 -0.00003 0.00003 -0.00001 -0.00005 -0.00007 -0.00011 -0.00009 -0.00010 0.00003 -0.00003 -0.00003 0.00010 -0.00003 0.00003 0.00000 0.00007 0.00012 -0.00008 0.00006 -0.00014 3.61245 3.50665 2.37861 2.81107 2.79831 2.60130 2.55976 2.57606 2.92037 2.09223 2.08671 2.92306 2.09247 2.08950 2.92066 2.09620 2.09077 2.92030 2.09591 2.09238 2.91764 2.09549 2.09709 2.91745 2.09539 2.09696 2.09064 2.08886 2.08981 2.09067 2.08863 2.09001 2.69380 2.68330 2.85453 2.66714 2.07115 2.08562 2.08821 2.08700 2.66782 2.06856 2.07018 1.72992 2.05715 2.05217 2.17364 2.06362 1.96913 1.87936 1.88555 1.92795 1.91189 1.88767 1.98054 1.87528 1.90602 1.91343 1.92030 1.86423 1.95551 1.91498 1.89508 1.91157 1.91659 1.86800 1.95598 1.91011 1.90321 1.91247 1.91427 1.86557 1.96375 1.90561 1.91218 1.91030 1.91136 1.85760 1.96376 1.90720 1.91111 1.91096 1.91084 1.85690 2.12432 1.98029 2.17850 1.93869 1.94484 1.93506 1.88169 1.87856 1.88234 1.93802 1.94443 1.93620 1.88181 1.87911 1.88162 1.99972 2.10897 2.17350 2.02031 2.15077 2.11210 2.10589 2.07759 2.09970 1.93846 1.91465 1.94136 1.89516 1.90154 1.87087 2.06707 2.11600 2.10010 2.13581 2.02531 2.12206 -0.18880 2.96481 -1.92688 1.26026 -1.56372 0.56832 2.60334 1.55581 -2.59533 -0.56032 -1.57328 0.54488 2.56076 1.59206 -2.57297 -0.55709 3.11519 -0.01395 -0.05008 3.10397 -3.10369 -0.00957 -0.00730 3.13692 3.12154 0.99430 -1.04179 1.01705 -1.11019 3.13690 -1.06054 3.09540 1.05931 3.10092 0.97562 -1.05946 1.00428 -1.12103 3.12708 -1.04098 3.11690 1.08182 3.13772 1.01314 -1.01490 -1.01628 -3.14086 1.11429 1.03028 -1.09430 -3.12234 -3.14032 1.01633 -1.01116 -1.01637 3.14028 1.11279 1.02641 -1.10012 -3.12761 1.05304 -3.13171 -1.03491 -3.10824 -1.00980 1.08700 -1.07799 1.02044 3.11724 1.04691 -3.13842 -1.04203 -3.11187 -1.01402 1.08237 -1.08239 1.01546 3.11184 3.10836 -0.03713 0.01705 -3.12844 -0.00813 3.13755 3.13726 -0.00023 2.88716 -1.30083 0.76601 -0.25853 1.83666 -2.37968 -0.00682 3.14149 3.13062 -0.00425 0.01526 -3.12911 -3.13299 0.00583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003048 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.245322e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 11 14 11 5 6 11 14 19 7 20 21 8 22 23 9 24 25 10 26 27 12 28 29 13 30 31 32 33 34 35 36 37 15 16 17 18 38 39 40 41 19 42 43 1.9117 1.8556 1.2587 1.4875 1.4808 1.3765 1.3546 1.3632 1.5454 1.1072 1.1042 1.5468 1.1073 1.1057 1.5456 1.1093 1.1064 1.5454 1.1091 1.1072 1.5439 1.1089 1.1097 1.5439 1.1088 1.1097 1.1063 1.1054 1.1059 1.1063 1.1053 1.106 1.4255 1.4199 1.5106 1.4114 1.096 1.1036 1.1051 1.1044 1.4117 1.0946 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 5 5 6 14 3 3 3 7 7 20 3 3 3 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 12 12 28 8 8 8 13 13 30 1 1 2 9 9 9 32 32 33 10 10 10 35 35 36 1 1 4 14 14 16 15 15 18 15 15 15 39 39 40 16 16 19 4 4 18 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 14 6 11 11 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 2 3 3 32 33 34 33 34 34 35 36 37 36 37 37 4 15 15 16 17 17 18 38 38 39 40 41 40 41 41 19 42 42 18 43 43 99.1137 117.8701 117.5781 124.5384 118.2373 112.8237 107.6775 108.0366 110.464 109.5423 108.1548 113.4756 107.4479 109.2055 109.6327 110.0237 106.8125 112.0406 109.7207 108.581 109.5255 109.8109 107.0301 112.0707 109.4408 109.046 109.5766 109.6799 106.8879 112.5145 109.1818 109.5606 109.4528 109.5125 106.4336 112.5148 109.275 109.499 109.4899 109.4829 106.3922 121.7149 113.4626 124.8186 111.0792 111.4307 110.8701 107.8128 107.6341 107.8504 111.0402 111.4079 110.9351 107.82 107.6653 107.8089 114.5782 120.8344 124.5308 115.7562 123.2261 121.0173 120.6585 119.038 120.303 111.0677 109.696 111.2338 108.5867 108.9535 107.1886 118.4347 121.237 120.3271 122.3729 116.0417 121.5852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 14 14 11 11 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 19 19 14 14 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 1 1 4 4 14 14 17 17 14 14 14 16 16 16 15 15 38 38 16 16 42 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 11 11 14 14 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 14 14 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 2 3 4 15 7 20 21 7 20 21 8 22 23 8 22 23 1 2 1 2 1 15 18 43 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 18 38 18 38 39 40 41 39 40 41 19 42 19 42 4 43 4 -10.8042 169.8849 -110.401 72.2137 -89.6279 32.5294 149.1261 89.1 -148.7427 -32.146 -90.1357 31.2286 146.7306 91.2331 -147.4027 -31.9006 178.4849 -0.801 -2.8802 177.8339 -177.8297 -0.555 -0.4093 179.7307 178.8832 57.0016 -59.6609 58.3063 -63.5753 179.7622 -60.7297 177.3887 60.7262 177.6625 55.8911 -60.7086 57.5301 -64.2413 179.159 -59.6543 178.5743 61.9746 179.7981 58.0693 -58.1292 -58.2087 -179.9374 63.864 59.052 -62.6768 -178.8753 -179.9269 58.2314 -57.9357 -58.2333 179.925 63.758 58.8085 -63.0332 -179.2003 60.3586 -179.4101 -59.2727 -178.0667 -57.8354 62.3019 -61.7412 58.4901 178.6274 59.9934 -179.808 -59.6944 -178.2869 -58.0883 62.0252 -62.007 58.1917 178.3052 178.0922 -2.1348 0.9787 -179.2482 -0.4655 179.7712 179.756 -0.0073 165.4274 -74.5266 43.8872 -14.8111 105.2349 -136.3513 -0.389 179.9926 179.3713 -0.2471 0.8678 -179.2799 -179.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.609751 0.000000 2.704370 2.350388 0.000000 2.658462 3.170237 4.222625 0.000000 4.069038 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74100 1.22740 0.97712 1.00713 1.07605 0.81115 1.79066 1.79913 1.80879 0.21118 0.21020 0.20877 0.61311 0.71521 0.83863 0.28978 0.58993 0.85120 1.13246 0.85921 0.97128 0.84578 1.24386 1.10263 1.05444 0.37122 0.28478 0.31854 1.15917 0.83113 0.81861 0.67617 0.94263 1.04953 1.09333 0.02472 0.21572 0.25428 1.15976 0.83027 0.89126 0.73597 1.09096 0.91356 0.92365 0.16382 0.01108 0.19501 1.17428 0.81417 0.73458 0.63667 0.87313 0.85917 0.92219 0.14217 0.07201 0.17566 1.17424 0.81419 0.73292 0.63628 0.93426 0.85745 0.88033 0.20901 0.08102 0.12864 1.17426 0.81421 0.72855 0.58858 0.91890 0.86819 0.89166 0.16880 0.04954 0.13689 1.17427 0.81420 0.72874 0.58621 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0.29295 0.51507 0.24571 0.51867 0.28667 0.51687 0.26557 0.51853 0.27419 0.51974 0.28588 0.51864 0.27514 0.51930 0.28248 0.51561 0.27298 0.51606 0.26646 0.51492 0.26502 0.51549 0.27229 0.51588 0.26443 0.51510 0.26815 0.51975 0.22847 0.51491 0.26388 0.50863 0.23440 0.51100 0.24640 0.51819 0.24392 0.52171 0.23082 0.2232 1.4099 -0.1954 1.4408 -95.2892 -121.0206 -126.3097 0.2075 -2.4898 3.2181 18.9173 -6.8141 -12.1032 0.2075 -2.4898 3.2181 -128.3238 -34.9449 1.7955 -22.3696 -21.7068 10.7757 -10.0164 -7.7651 -5.4841 -20.1201 -6092.2804 -3810.6095 -566.1107 120.3058 -31.8880 52.3701 -33.2836 19.8998 -6.3336 -1701.3734 -1209.0441 -720.1882 42.3689 27.6322 14.5790 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 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787238 0.000000 2.764906 2.336197 0.000000 2.714590 3.856698 4.923550 0.000000 4.174272 2.798516 1.487547 6.080173 0.000000 3.025579 3.699721 1.480807 5.433479 2.542644 0.000000 4.972846 3.452915 2.526751 6.400613 1.545394 3.382664 0.000000 3.606310 4.538512 2.531856 6.280377 3.398285 1.546807 4.572338 0.000000 6.436374 4.582665 3.893945 7.804077 2.563122 4.720934 1.545551 5.706142 0.000000 4.623161 5.981399 3.894467 7.199654 4.722089 2.564580 5.685714 1.545351 6.780541 0.000000 1.911661 1.258716 1.376528 3.756248 2.450220 2.529617 3.299195 3.412841 4.658469 4.790024 0.000000 7.443559 5.630248 5.095376 8.461771 3.943686 5.824190 2.569041 6.969101 1.543947 7.917344 5.763140 0.000000 5.644139 7.025230 5.099713 8.270191 5.831938 3.945077 6.957209 2.568800 7.928909 1.543852 5.902165 9.161454 0.000000 1.855581 2.978342 4.133866 1.354579 5.305545 4.756715 5.911001 5.404035 7.285692 6.471819 2.867289 8.157504 7.424248 0.000000 2.861273 3.193706 4.800368 2.460921 5.786997 5.616500 6.543565 6.049647 7.767712 7.244045 3.463530 8.735665 8.013890 1.425517 0.000000 4.148357 4.231712 6.078013 2.815172 6.970994 6.949857 7.572441 7.458138 8.729445 8.635091 4.708686 9.570650 9.412689 2.409863 1.419928 0.000000 3.221661 3.197288 4.649398 3.845610 5.498871 5.503913 6.533713 5.619192 7.631571 6.903542 3.471812 8.792594 7.460067 2.583344 1.510552 2.551168 0.000000 4.612743 4.903665 6.662688 2.431493 7.600055 7.453613 7.974619 8.148035 9.181824 9.225387 5.315294 9.839385 10.130899 2.759978 2.460098 1.411397 3.848143 0.000000 4.002550 4.715102 6.130801 1.363194 7.173939 6.755818 7.416347 7.593112 8.730318 8.545319 4.884677 9.298099 9.575744 2.332484 2.807742 2.425402 4.318185 1.411743 0.000000 4.823240 3.784457 2.106853 6.983702 1.107161 2.613049 2.193273 3.087281 2.807019 4.277577 3.295245 4.248836 5.255853 6.151557 6.615235 7.867458 6.172537 8.561541 8.133611 0.000000 4.407098 2.443105 2.109347 6.149495 1.104247 3.396227 2.179279 4.033205 2.810919 5.479406 2.550778 4.242965 6.435334 5.259237 5.474366 6.588730 5.029971 7.343059 7.117531 1.790821 0.000000 4.026432 4.385934 2.098134 6.239080 2.600096 1.107293 3.064835 2.183953 4.270061 2.789714 3.338383 5.246149 4.230977 5.688390 6.598407 7.890838 6.527950 8.319072 7.548936 2.457453 3.642824 0.000000 2.549695 3.925000 2.119584 4.779311 3.401008 1.105717 4.005395 2.187803 5.461462 2.811996 2.693732 6.402202 4.248949 4.292991 5.354691 6.633161 5.493126 6.976819 6.134352 3.656085 4.212055 1.776787 0.000000 5.098311 4.144081 2.764840 6.569284 2.185310 3.142490 1.109257 4.444317 2.182930 5.308021 3.711693 2.800655 6.681025 6.210163 7.034737 8.097576 7.133648 8.388924 7.664590 2.554118 3.095822 2.538008 3.643217 0.000000 4.719998 2.978507 2.766309 5.707240 2.168403 3.818944 1.106386 5.132715 2.184467 6.305961 3.078305 2.810614 7.625274 5.348089 5.985177 6.877149 6.167981 7.167008 6.610458 3.093982 2.501228 3.700089 4.213375 1.781407 0.000000 4.374806 4.718572 2.761293 7.036298 3.153606 2.182829 4.450013 1.109112 5.338738 2.183306 3.774004 6.706847 2.801359 6.065253 6.541827 7.948760 5.918012 8.747853 8.305780 2.556486 3.674623 2.543306 3.100087 4.461622 5.160284 0.000000 3.078016 4.317068 2.790940 5.787729 3.857251 2.176326 5.153137 1.107244 6.344470 2.183246 3.236450 7.653772 2.806767 4.793656 5.305232 6.721627 4.780123 7.497360 7.053372 3.737597 4.263966 3.092759 2.526278 5.172870 5.551075 1.780342 0.000000 6.609535 4.393012 4.178860 7.887759 2.785875 5.235601 2.178206 6.104958 1.108886 7.326799 4.728170 2.180307 8.377784 7.277644 7.561423 8.454004 7.318306 9.000759 8.715774 3.123070 2.577896 4.975306 6.011855 3.095330 2.529860 5.653955 6.602508 0.000000 6.883058 5.249341 4.174567 8.533934 2.792619 4.763381 2.183740 5.533043 1.109737 6.484287 5.159716 2.181712 7.522134 7.931357 8.412475 9.470034 8.141038 10.000472 9.541777 2.579041 3.147428 4.185257 5.628293 2.541165 3.099523 5.015363 6.280945 1.776910 0.000000 4.335883 6.135719 4.185014 6.730884 5.240005 2.789890 6.081104 2.179197 7.319643 1.108833 4.888737 8.355043 2.180662 6.151555 7.057745 8.397896 6.910131 8.859283 8.075551 4.986008 6.027878 3.108941 2.581114 5.619476 6.558944 3.096324 2.531923 7.906965 7.145675 0.000000 5.332194 6.423834 4.163943 7.825557 4.746255 2.791372 5.495498 2.182715 6.466425 1.109665 5.258570 7.494442 2.181192 7.183832 8.027897 9.407533 7.742556 9.936790 9.184976 4.176624 5.628256 2.557314 3.138131 4.967896 6.228313 2.540001 3.098357 7.134469 6.063597 1.776331 0.000000 7.578683 6.122258 5.263661 8.640470 4.274370 5.734453 2.840015 6.927960 2.199174 7.691323 6.056171 1.106316 8.991247 8.426528 9.156259 10.036917 9.291322 10.224522 9.545831 4.478579 4.812712 5.000779 6.231633 2.618754 3.181967 6.751485 7.711031 3.107679 2.546563 8.069383 7.153820 0.000000 8.452139 6.500881 6.029633 9.485467 4.760205 6.769030 3.533415 7.810080 2.202898 8.750441 6.711204 1.105376 9.917378 9.142628 9.635744 10.444203 9.611830 10.754925 10.282514 4.935490 4.932769 6.166473 7.416916 3.819684 3.823196 7.434766 8.510761 2.524985 2.530460 9.264115 8.284682 1.787170 0.000000 7.320136 5.393798 5.258498 7.989641 4.262982 6.125695 2.828103 7.387208 2.196201 8.409602 5.682039 1.105884 9.714738 7.801524 8.368154 9.070928 8.567780 9.235034 8.706368 4.808446 4.453278 5.673689 6.572448 3.153902 2.617842 7.234165 7.968295 2.545555 3.106858 8.745529 8.078787 1.785546 1.787248 0.000000 6.201446 7.188894 5.260415 8.894865 5.736276 4.271725 6.917491 2.836349 7.707593 2.198612 6.162127 8.999985 1.106336 7.957772 8.432939 9.847185 7.730087 10.659079 10.187828 5.004027 6.262813 4.458968 4.814930 6.728109 7.685403 2.615735 3.172844 8.096705 7.185736 3.107623 2.547156 8.888656 9.660186 9.637340 0.000000 6.475864 8.019294 6.031688 9.015192 6.768941 4.761258 7.786653 3.532895 8.748257 2.202436 6.856925 9.901507 1.105257 8.261923 8.926784 10.306835 8.445516 10.956702 10.328563 6.167816 7.442624 4.914442 4.936529 7.395866 8.472053 3.818530 3.821198 9.274512 8.298000 2.526632 2.527587 9.633967 10.654153 10.483776 1.787172 0.000000 5.362492 6.929689 5.275562 7.941786 6.151735 4.269047 7.392107 2.832243 8.438465 2.197019 5.846343 9.730473 1.105988 7.033109 7.508704 8.880884 6.890358 9.655356 9.192928 5.699260 6.624803 4.796767 4.468149 7.223463 7.955398 3.160450 2.618023 8.787144 8.123026 2.545211 3.107062 9.643102 10.515126 10.203993 1.786002 1.786765 0.000000 5.032106 4.836167 6.795748 3.911173 7.577940 7.739469 8.248002 8.136548 9.299551 9.364145 5.441024 10.183958 10.036387 3.411605 2.174442 1.096005 2.750937 2.180439 3.426020 8.444448 7.063689 8.697378 7.518025 8.866134 7.572436 8.531680 7.348759 8.910487 10.028111 9.198542 10.168240 10.734204 10.993523 9.684872 10.401154 10.963913 9.448866 0.000000 4.294626 4.135817 5.693131 4.618520 6.444332 6.564357 7.492225 6.578317 8.498221 7.846050 4.537658 9.665801 8.275341 3.476667 2.167572 2.661277 1.103649 4.064095 4.832773 7.088810 5.868236 7.588993 6.579389 8.152809 7.110608 6.808644 5.690679 8.086731 9.007946 7.874627 8.719189 10.228934 10.432703 9.415953 8.501273 9.260436 7.626842 2.411726 0.000000 3.351771 2.455954 4.073050 4.251557 4.687410 5.134415 5.727972 5.330328 6.707678 6.746091 2.964913 7.901021 7.366963 2.989952 2.151297 3.172564 1.105054 4.407011 4.806387 5.380079 4.085217 6.077867 5.310195 6.437238 5.394186 5.468368 4.631777 6.316278 7.218708 6.896008 7.485701 8.470914 8.666217 7.704837 7.512618 8.406708 6.920824 3.351999 1.793502 0.000000 2.907629 3.569383 4.456135 4.133859 5.451567 5.056271 6.630831 4.930102 7.793521 6.109292 3.466038 9.034195 6.539274 2.820852 2.170218 3.366708 1.104395 4.554450 4.820595 5.976324 5.120196 6.133698 5.034593 7.124739 6.416331 5.282768 3.980811 7.580249 8.180371 6.105196 7.025953 9.448095 9.877554 8.922527 6.849155 7.500979 5.894455 3.656672 1.797082 1.778242 0.000000 5.705701 5.859578 7.709482 3.413711 8.587520 8.531617 8.894189 9.240905 10.043056 10.317793 6.358607 10.625409 11.214684 3.854120 3.458490 2.189213 4.738133 1.094639 2.179876 9.572194 8.285122 9.377970 8.049198 9.331026 8.032466 9.828300 8.584367 9.817339 10.905079 9.937730 11.026892 11.038704 11.510566 9.951379 11.743291 12.035034 10.719945 2.532093 4.770430 5.291530 5.498418 0.000000 4.800529 5.571259 6.865004 2.090374 7.896470 7.407197 7.975884 8.340061 9.288651 9.196398 5.699218 9.708788 10.291120 3.304166 3.902310 3.433693 5.412427 2.193899 1.095495 8.870390 7.919027 8.116633 6.696832 8.131115 7.121509 9.104750 7.870437 9.341428 10.135855 8.645991 9.777056 9.884900 10.705620 9.054718 10.956124 10.981625 9.952560 4.355317 5.915712 5.878728 5.885364 2.538281 0.000000 0.3464125 0.1865825 0.1367524 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= 232 232 232 232 232 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 68366 LenC2= 11851 LenP2D= 35982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1167.15617939395 -1166.96682899815 0.189350395800 -1167.42467670474 -0.457847706590 -1167.33380266014 0.090874044604 -1167.60418838917 -0.270385729029 -1167.65284570199 -0.048657312826 -1167.65446770064 -0.001621998642 -1167.65504937797 -0.000581677337 -1167.65510606828 -0.000056690309 -1167.65511140949 -0.000005341209 -1167.65512463968 -0.000013230189 -1167.65512782544 -0.000003185758 -1167.65512603783 0.000001787609 -1167.65512839986 -0.000002362036 -1167.65512847904 -0.000000079174 -1167.65512848271 -0.000000003670 -1167.65512848279 -0.000000000085 -1167.65512848278 0.000000000013 -1167.65512848279 -0.000000000010 -1167.65512848 19 1.163881968305e+03 -5.873361872657e+03 1.973582759294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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. 8.78282112e-02 5.54699136e-01 -7.68776628e-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 33 34 35 36 37 38 39 40 41 42 43 16 8 7 7 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 1 1 1 1 1 1 1 1 1 1 0.000423051 0.055319618 -0.018023851 -0.005985433 -0.036714467 0.026989566 -0.029205888 -0.015691840 0.018770510 0.001459906 -0.000313462 -0.002087819 -0.004747846 -0.003783581 0.007145823 -0.000697746 0.010757642 -0.011013490 -0.000050322 -0.002423811 -0.000426990 0.002667942 0.005253457 -0.002092757 -0.002777069 0.002953148 -0.001856719 -0.001877206 -0.002420225 0.002863271 0.048804416 0.001121304 -0.016432692 0.003244829 -0.004567188 0.000549874 0.002886593 0.004770504 -0.001695829 0.007602427 -0.020056051 -0.010782034 -0.009438534 0.018386469 0.016339551 -0.015691960 -0.005082842 -0.000516444 -0.000525564 0.006714906 0.005808860 -0.013474726 -0.003912205 0.001722096 0.011923726 -0.013877934 -0.014124741 0.006031873 0.004494262 -0.000587459 -0.003049042 -0.001868216 0.005041814 0.005857533 -0.003102950 -0.002749606 -0.006674196 0.002828967 -0.004200225 0.002882547 0.001671173 -0.007497334 -0.005889667 -0.001332052 0.000580125 0.005358420 -0.002601916 0.005207533 -0.006673801 0.001916267 0.002672857 -0.002061156 -0.000144074 0.007726821 0.007560903 0.003691641 0.002129127 -0.005044264 0.000533686 -0.006170673 0.005687319 -0.003387327 -0.005309621 0.001905862 0.000340477 -0.007146161 0.004305127 -0.006587481 0.001253101 -0.006021634 -0.003291104 -0.001201613 0.004812941 -0.000708952 0.005564479 0.003294154 0.006767344 -0.002378279 -0.004959516 0.003172776 0.003976711 -0.002984632 0.004032232 0.004445742 -0.005671056 -0.000768960 0.001085592 0.006863658 0.002726200 0.002965605 0.004917456 0.006248637 0.000014952 -0.005003480 -0.004669119 -0.001783662 0.000014054 -0.006394951 -0.004776011 0.055319618 0.010345179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.67750537371 -1167.67751645848 -0.000011084773 -1167.67751627252 0.000000185957 -1167.67751650317 -0.000000230651 -1167.67751651270 -0.000000009529 -1167.67751651404 -0.000000001337 -1167.67751651410 -0.000000000060 -1167.67751651415 -0.000000000048 -1167.67751651 8 1.162612963671e+03 -5.834585134811e+03 1.954933053913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203136 IEndB= 203136 NGot= 402653184 MDV= 402527451 LenX= 402527451 LenY= 402466494 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.083925 -18.743480 -14.038357 -13.999938 -10.012764 -9.961779 -9.938913 -9.935115 -9.934415 -9.930481 -9.920436 -9.917102 -9.898317 -9.898232 -9.895368 -9.893840 -9.886937 -9.885458 -9.882590 -7.685332 -5.708407 -5.703488 -5.694972 -0.956937 -0.870118 -0.862814 -0.741807 -0.729543 -0.722788 -0.715823 -0.674733 -0.665124 -0.647202 -0.625807 -0.588948 -0.584689 -0.555612 -0.546710 -0.528132 -0.522763 -0.486963 -0.462033 -0.443649 -0.439172 -0.432499 -0.417135 -0.409008 -0.402786 -0.392269 -0.381909 -0.380525 -0.370814 -0.364774 -0.362660 -0.360815 -0.353362 -0.347015 -0.345314 -0.341895 -0.336499 -0.324097 -0.315909 -0.310412 -0.307348 -0.302293 -0.301764 -0.295063 -0.291403 -0.286754 -0.282284 -0.256445 -0.231913 -0.214555 -0.209297 -0.206146 -0.197514 -0.062261 -0.049843 -0.014842 0.011915 0.023104 0.076224 0.080355 0.083459 0.085966 0.087160 0.095226 0.103955 0.109261 0.115844 0.128583 0.132760 0.135459 0.136683 0.140048 0.144691 0.151832 0.154648 0.156868 0.164719 0.165380 0.167728 0.169677 0.174752 0.176865 0.178554 0.184168 0.187092 0.192050 0.197569 0.202904 0.214348 0.218818 0.224505 0.229610 0.232892 0.234773 0.241507 0.249514 0.253003 0.259322 0.270366 0.273742 0.276246 0.281203 0.289046 0.291791 0.297645 0.305696 0.308416 0.310083 0.316678 0.322280 0.339581 0.343938 0.346861 0.353811 0.361458 0.364476 0.366855 0.369089 0.377906 0.381403 0.384739 0.393712 0.407807 0.412336 0.419291 0.423867 0.425088 0.442479 0.448278 0.457933 0.468837 0.478015 0.483471 0.486393 0.496087 0.509246 0.532488 0.537856 0.552526 0.561693 0.570466 0.586700 0.600143 0.614312 0.637573 0.640774 0.654930 0.680691 0.701196 0.716973 0.735226 0.745943 0.762461 0.794699 0.808941 0.812986 0.853633 0.860741 0.878679 0.889500 0.892026 0.916090 0.922823 0.936030 0.948101 0.960385 0.974018 0.979916 0.989958 1.009531 1.015080 1.033994 1.036166 1.043367 1.058699 1.075189 1.081819 1.082347 1.090970 1.102758 1.110481 1.129928 1.138101 1.138434 1.159271 1.172590 1.186899 1.195598 1.204623 1.211807 1.234249 1.240064 1.296571 1.314798 1.362653 1.372379 1.473180 1.484880 1.527762 1.721740 5.159387 5.188678 5.317386 7.513539 22.330857 22.406823 22.483435 22.493866 22.504822 22.571982 22.575276 22.596158 22.632143 22.637180 22.646127 22.654690 22.664343 22.676213 22.729945 31.502246 31.534793 41.563643 191.775619 121.095868 29.117100 22.046347 22.045641 15.958268 15.955586 15.958095 15.955655 15.958180 15.955878 15.955070 15.955178 15.959404 15.957362 15.959075 15.957734 15.955398 15.957706 15.957703 18.392253 17.452141 17.460127 17.471910 2.488576 1.846154 2.054629 1.669030 1.416672 1.680978 1.457186 1.673940 1.583548 1.648847 1.593062 1.544674 1.457446 1.585823 1.672933 1.237384 1.296215 1.440440 1.213239 1.390962 1.287795 1.192790 0.948777 1.205192 1.389986 1.538356 1.105086 1.045483 1.239394 1.454898 1.074481 1.255750 1.609894 1.162519 1.279645 1.173912 1.220365 1.524919 1.146123 1.159201 1.471015 1.505026 1.376436 1.330441 1.277595 1.043515 1.050635 1.336020 1.372299 2.082425 2.144932 1.936603 1.975555 1.669731 1.534198 2.238933 2.149788 2.496513 1.031013 1.439214 1.246470 1.386849 1.447774 1.312738 1.026336 1.178552 1.229377 1.258619 1.168843 1.240583 1.065567 1.187900 1.221709 1.273542 1.101927 1.122504 1.205295 1.262188 1.226801 1.269267 0.899652 1.064151 0.943094 1.024364 1.329913 1.101286 1.291024 1.371441 1.058374 1.448630 1.494636 1.292472 1.418802 1.354277 1.368760 1.511485 1.485715 1.400509 1.211226 1.246443 1.366456 1.441932 1.451636 1.466314 1.750761 1.696192 1.555085 1.500064 1.362450 1.553883 1.562297 1.704737 1.779180 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105.843807 495.328182 1.162612963671D+03 PT12193.600S 2017-09-12T17:00:00.000+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 33 34 35 36 37 38 39 40 41 42 43 S O N N 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 H H H H H H H H H H 0.233550 -0.184194 -0.065297 0.084653 -0.404036 -0.448344 -0.339584 -0.331831 -0.355091 -0.352284 -0.110155 -0.700745 -0.698374 -0.483829 0.498031 -0.330579 -0.802782 -0.164652 -0.379059 0.208660 0.248472 0.221069 0.254794 0.188522 0.239219 0.194660 0.217553 0.207278 0.194379 0.206219 0.198223 0.211406 0.217484 0.220053 0.212222 0.219692 0.216757 0.251786 0.221208 0.256970 0.242604 0.237896 0.247474 0.00000 -9.96178 -9.93891 -9.93512 -9.93442 -9.93048 -9.92044 -9.91710 -9.89832 -9.89823 -9.89537 -9.89384 -9.88694 -9.88546 -9.88259 -7.68533 -5.70841 -5.70349 -5.69497 -0.95694 -0.87012 -0.86281 -0.74181 -0.72954 -0.72279 -0.71582 -0.67473 -0.66512 -0.64720 -0.62581 -0.58895 -0.58469 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0.04247 -0.11971 -0.09572 0.01585 0.02100 -0.06736 -0.00947 0.05081 0.03182 0.00085 0.00966 -0.00029 -0.00015 -0.05938 0.00260 -0.00652 0.01548 0.00700 -0.08589 -0.00351 -0.02521 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74107 1.22730 0.97856 1.00666 1.08122 0.84777 1.78972 1.79951 1.80557 0.21199 0.21096 0.20979 0.59031 0.70846 0.78984 0.35749 0.70012 0.80583 1.13252 0.85917 0.97134 0.86696 1.22753 1.07751 1.07399 0.37200 0.30938 0.34333 1.15920 0.83109 0.82011 0.68749 0.94329 1.05241 1.08096 -0.00379 0.24291 0.26062 1.15976 0.83031 0.89048 0.73761 0.99091 0.83952 1.09458 0.02380 0.18899 0.17415 1.17434 0.81418 0.73416 0.65303 0.88761 0.85425 0.88591 0.16446 0.08212 0.15371 1.17432 0.81419 0.73182 0.66105 0.91445 0.84499 0.87428 0.19075 0.07585 0.14018 1.17431 0.81424 0.72733 0.60301 0.91320 0.86028 0.88351 0.16143 0.06018 0.13519 1.17431 0.81424 0.72687 0.60337 0.91532 0.85644 0.88385 0.16967 0.04896 0.13663 1.17430 0.81431 0.72387 0.60933 0.89713 0.86604 0.88840 0.14856 0.06780 0.14915 1.17430 0.81431 0.72404 0.60830 0.90332 0.86263 0.88651 0.15692 0.05806 0.14678 1.17458 0.81422 0.78324 0.39005 0.85598 0.81560 0.80117 0.09431 0.14053 0.16209 1.17426 0.81437 0.72485 0.68678 0.91759 0.87947 0.90317 0.23061 0.16114 0.20261 1.17426 0.81437 0.72481 0.68678 0.91780 0.87759 0.90508 0.23084 0.15617 0.20609 1.17441 0.81400 0.74205 0.66845 0.83518 0.81455 0.89630 0.10435 0.19074 0.21229 1.17445 0.81398 0.76420 0.36634 0.88664 0.78016 0.89518 -0.16220 0.12275 -0.14108 1.17443 0.81408 0.75966 0.51356 0.89734 0.78052 0.92454 0.09832 0.19430 0.15761 1.17417 0.81430 0.72217 0.73794 0.93513 0.92822 0.87798 0.21918 0.21782 0.17765 1.17441 0.81415 0.75805 0.50443 0.91733 0.78934 0.90400 0.15833 0.20857 -0.06941 1.17442 0.81418 0.76893 0.49267 0.84630 0.79063 0.94770 0.14248 0.21209 0.17311 0.51508 0.27934 0.51011 0.24370 0.51449 0.26923 0.51066 0.23740 0.51319 0.30126 0.51143 0.25559 0.51306 0.29735 0.51157 0.26681 0.51345 0.28409 0.51406 0.29662 0.51330 0.28286 0.51383 0.29522 0.51089 0.27901 0.51124 0.27201 0.51044 0.27162 0.51087 0.27915 0.51111 0.27040 0.51050 0.27320 0.51507 0.24279 0.51155 0.27534 0.50201 0.21417 0.50541 0.25631 0.51356 0.25684 0.51611 0.24059 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 33 34 35 36 37 38 39 40 41 42 43 S O N N 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 H H H H H H H H H H 0.137817 -0.233735 -0.074302 0.069879 -0.403746 -0.421892 -0.332682 -0.329661 -0.338882 -0.335152 -0.031765 -0.694850 -0.693789 -0.452329 0.499590 -0.314362 -0.804549 -0.159200 -0.362516 0.205580 0.246194 0.216278 0.251940 0.185557 0.232984 0.189593 0.221619 0.202454 0.189320 0.203834 0.190954 0.210098 0.216753 0.217938 0.209982 0.218486 0.216300 0.242139 0.213110 0.283826 0.238288 0.229597 0.243304 0.00000 6.96425037e-01 2.77401712e-01 6.39090373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7701 0.7051 1.6244 2.5038 -98.4317 -123.5726 -125.8184 2.3831 -4.2364 2.3126 17.5092 -7.6318 -9.8775 2.3831 -4.2364 2.3126 -101.0866 -43.9882 67.2343 6.4243 -37.4531 23.1402 -8.2512 -17.0535 15.9398 -18.1396 -6213.0242 -3601.2366 -897.3949 214.7073 -167.2963 51.9760 154.8026 -193.2826 192.3803 -1744.2740 -1223.4435 -742.2007 98.5920 -53.4632 34.4044 0 -1167.6775165 7.24E-9 5.833E-6 13.0176766,-5.6740203,-7.3436563,1.771741,-3.1496407,1.7193581 C01 [X(C15H24N2O1S1)] 0.696425 0.2774017 0.6390904 @ 0.000018886 -0.000001798 0.000003225 0.000006912 0.000013861 -0.000005063 -0.000001214 -0.000002158 -0.000004034 0.000008795 -0.000001756 0.000008822 0.000005892 -0.000001007 -0.000003495 0.000003963 -0.000000933 -0.000005946 0.000007161 0.000000001 0.000005824 0.000000264 0.000001615 0.000006324 0.000000195 0.000001126 -0.000003567 0.000003909 0.000002426 -0.000002462 -0.000022798 -0.000003032 0.000010588 -0.000003608 -0.000003665 0.000005193 0.000000153 -0.000003394 -0.000005749 -0.000029723 -0.000007724 -0.000006276 0.000012838 0.000007037 0.000001299 -0.000006730 0.000002640 -0.000001760 0.000013089 -0.000013873 -0.000001212 0.000001160 -0.000004054 0.000006997 -0.000006595 0.000014339 -0.000005079 0.000000327 -0.000002025 0.000004365 -0.000004769 -0.000000507 -0.000004201 -0.000001049 -0.000002920 0.000005009 0.000002736 -0.000003466 -0.000004744 -0.000003101 -0.000000177 -0.000001661 -0.000002053 -0.000000309 0.000000238 0.000002309 -0.000000243 -0.000003809 0.000002640 -0.000001439 -0.000003644 -0.000001325 -0.000000155 0.000003058 -0.000001297 -0.000001677 0.000001582 -0.000000992 -0.000001949 -0.000001927 0.000000791 -0.000002823 -0.000003297 -0.000003574 -0.000001368 -0.000000615 -0.000000354 -0.000000570 0.000000873 -0.000001676 -0.000001875 0.000003914 0.000001761 -0.000001343 -0.000002305 0.000003201 -0.000001933 -0.000003489 0.000002415 0.000000190 -0.000003797 0.000001380 0.000002396 0.000002886 -0.000003099 0.000005345 0.000003431 -0.000005252 0.000009802 -0.000000168 -0.000001894 0.000006439 -0.000000546 -0.000000362 0.000003098 0.000002310 0.000000688 -0.000002142 0.000002907 256.23829999999987 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000179004 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.23829999999987 0 1 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26972.inp" -scrdir="/scratch/" chk=000179004-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 000179004 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 32 16 14 14 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 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000202 0.000048 0.082873 0.026323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.072361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.3616160537 246 564 246 76 76 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 43 43 43 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 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787238 0.000000 2.764906 2.336198 0.000000 2.714590 3.856699 4.923551 0.000000 4.174271 2.798516 1.487547 6.080173 0.000000 3.025579 3.699721 1.480807 5.433479 2.542644 0.000000 4.972846 3.452916 2.526752 6.400614 1.545394 3.382665 0.000000 3.606309 4.538512 2.531855 6.280377 3.398285 1.546806 4.572338 0.000000 6.436374 4.582665 3.893945 7.804078 2.563122 4.720934 1.545551 5.706142 0.000000 4.623162 5.981400 3.894467 7.199655 4.722089 2.564581 5.685714 1.545351 6.780542 0.000000 1.911660 1.258717 1.376528 3.756248 2.450219 2.529616 3.299196 3.412841 4.658470 4.790023 0.000000 7.443559 5.630248 5.095376 8.461771 3.943686 5.824190 2.569040 6.969101 1.543948 7.917344 5.763140 0.000000 5.644139 7.025230 5.099712 8.270191 5.831938 3.945076 6.957209 2.568800 7.928909 1.543851 5.902164 9.161454 0.000000 1.855581 2.978341 4.133865 1.354580 5.305544 4.756714 5.911002 5.404034 7.285692 6.471819 2.867289 8.157503 7.424248 0.000000 2.861273 3.193706 4.800368 2.460921 5.786997 5.616500 6.543566 6.049646 7.767712 7.244046 3.463530 8.735665 8.013890 1.425517 0.000000 4.148357 4.231712 6.078013 2.815173 6.970993 6.949856 7.572441 7.458138 8.729446 8.635092 4.708687 9.570650 9.412688 2.409863 1.419928 0.000000 3.221661 3.197288 4.649397 3.845611 5.498870 5.503912 6.533713 5.619191 7.631572 6.903541 3.471812 8.792594 7.460066 2.583343 1.510552 2.551168 0.000000 4.612743 4.903665 6.662688 2.431492 7.600054 7.453613 7.974619 8.148034 9.181824 9.225387 5.315294 9.839385 10.130898 2.759978 2.460097 1.411396 3.848143 0.000000 4.002550 4.715102 6.130801 1.363194 7.173938 6.755818 7.416347 7.593111 8.730318 8.545319 4.884677 9.298099 9.575743 2.332484 2.807741 2.425401 4.318184 1.411742 0.000000 4.823240 3.784457 2.106853 6.983701 1.107161 2.613049 2.193272 3.087280 2.807019 4.277577 3.295245 4.248835 5.255852 6.151556 6.615235 7.867458 6.172536 8.561540 8.133611 0.000000 4.407098 2.443106 2.109347 6.149496 1.104247 3.396227 2.179280 4.033205 2.810919 5.479406 2.550779 4.242965 6.435334 5.259236 5.474367 6.588730 5.029971 7.343059 7.117531 1.790821 0.000000 4.026431 4.385934 2.098134 6.239080 2.600096 1.107293 3.064836 2.183953 4.270061 2.789714 3.338382 5.246149 4.230977 5.688389 6.598407 7.890839 6.527950 8.319072 7.548936 2.457453 3.642824 0.000000 2.549694 3.925000 2.119584 4.779311 3.401007 1.105717 4.005396 2.187803 5.461462 2.811997 2.693731 6.402201 4.248949 4.292990 5.354691 6.633161 5.493126 6.976818 6.134352 3.656084 4.212055 1.776787 0.000000 5.098311 4.144082 2.764841 6.569284 2.185311 3.142491 1.109257 4.444317 2.182930 5.308022 3.711693 2.800655 6.681025 6.210164 7.034738 8.097577 7.133648 8.388924 7.664590 2.554118 3.095823 2.538008 3.643218 0.000000 4.719998 2.978508 2.766309 5.707241 2.168403 3.818945 1.106386 5.132716 2.184467 6.305962 3.078306 2.810613 7.625274 5.348089 5.985178 6.877150 6.167982 7.167008 6.610458 3.093982 2.501229 3.700090 4.213375 1.781408 0.000000 4.374806 4.718572 2.761293 7.036298 3.153606 2.182829 4.450013 1.109112 5.338738 2.183306 3.774003 6.706847 2.801359 6.065252 6.541827 7.948760 5.918011 8.747853 8.305779 2.556486 3.674622 2.543306 3.100088 4.461622 5.160284 0.000000 3.078016 4.317069 2.790940 5.787729 3.857251 2.176326 5.153137 1.107243 6.344470 2.183246 3.236450 7.653772 2.806766 4.793656 5.305232 6.721628 4.780123 7.497360 7.053372 3.737597 4.263966 3.092759 2.526278 5.172871 5.551076 1.780342 0.000000 6.609535 4.393012 4.178860 7.887760 2.785876 5.235602 2.178206 6.104958 1.108887 7.326800 4.728170 2.180307 8.377784 7.277644 7.561424 8.454005 7.318307 9.000759 8.715774 3.123070 2.577897 4.975307 6.011856 3.095331 2.529860 5.653955 6.602509 0.000000 6.883058 5.249341 4.174566 8.533934 2.792619 4.763381 2.183740 5.533043 1.109737 6.484287 5.159716 2.181712 7.522134 7.931357 8.412476 9.470034 8.141038 10.000471 9.541777 2.579041 3.147429 4.185257 5.628293 2.541165 3.099523 5.015363 6.280945 1.776911 0.000000 4.335884 6.135720 4.185014 6.730884 5.240005 2.789890 6.081104 2.179198 7.319644 1.108833 4.888736 8.355043 2.180662 6.151555 7.057745 8.397896 6.910131 8.859283 8.075551 4.986008 6.027878 3.108941 2.581115 5.619476 6.558945 3.096324 2.531923 7.906966 7.145675 0.000000 5.332194 6.423835 4.163942 7.825557 4.746255 2.791372 5.495498 2.182716 6.466425 1.109665 5.258569 7.494441 2.181192 7.183832 8.027897 9.407533 7.742555 9.936789 9.184976 4.176624 5.628255 2.557313 3.138131 4.967895 6.228313 2.540002 3.098357 7.134469 6.063597 1.776331 0.000000 7.578683 6.122259 5.263661 8.640470 4.274370 5.734453 2.840015 6.927960 2.199174 7.691324 6.056171 1.106315 8.991247 8.426528 9.156259 10.036918 9.291322 10.224522 9.545831 4.478579 4.812712 5.000779 6.231634 2.618754 3.181967 6.751485 7.711032 3.107679 2.546563 8.069384 7.153820 0.000000 8.452138 6.500881 6.029633 9.485467 4.760205 6.769030 3.533414 7.810080 2.202898 8.750440 6.711204 1.105376 9.917377 9.142627 9.635744 10.444203 9.611830 10.754925 10.282514 4.935490 4.932769 6.166473 7.416916 3.819684 3.823195 7.434765 8.510761 2.524985 2.530460 9.264115 8.284681 1.787169 0.000000 7.320136 5.393799 5.258498 7.989642 4.262982 6.125696 2.828102 7.387208 2.196201 8.409602 5.682039 1.105884 9.714738 7.801524 8.368154 9.070928 8.567781 9.235034 8.706368 4.808446 4.453278 5.673689 6.572448 3.153902 2.617841 7.234165 7.968295 2.545555 3.106858 8.745529 8.078787 1.785546 1.787248 0.000000 6.201446 7.188894 5.260414 8.894866 5.736276 4.271725 6.917491 2.836349 7.707593 2.198612 6.162126 8.999985 1.106336 7.957771 8.432939 9.847185 7.730087 10.659079 10.187828 5.004027 6.262812 4.458968 4.814930 6.728110 7.685404 2.615735 3.172844 8.096705 7.185736 3.107624 2.547156 8.888656 9.660185 9.637340 0.000000 6.475864 8.019294 6.031687 9.015192 6.768941 4.761258 7.786653 3.532895 8.748257 2.202436 6.856924 9.901507 1.105257 8.261923 8.926784 10.306835 8.445516 10.956701 10.328563 6.167815 7.442623 4.914442 4.936529 7.395866 8.472053 3.818530 3.821198 9.274512 8.298000 2.526632 2.527587 9.633967 10.654153 10.483776 1.787172 0.000000 5.362491 6.929688 5.275561 7.941786 6.151735 4.269046 7.392106 2.832243 8.438464 2.197019 5.846342 9.730472 1.105989 7.033108 7.508704 8.880884 6.890357 9.655355 9.192927 5.699260 6.624802 4.796767 4.468148 7.223463 7.955398 3.160449 2.618022 8.787144 8.123025 2.545211 3.107062 9.643102 10.515125 10.203993 1.786002 1.786766 0.000000 5.032106 4.836166 6.795749 3.911174 7.577940 7.739469 8.248002 8.136547 9.299551 9.364146 5.441024 10.183958 10.036387 3.411605 2.174442 1.096005 2.750938 2.180439 3.426020 8.444448 7.063689 8.697378 7.518025 8.866134 7.572436 8.531680 7.348760 8.910487 10.028111 9.198543 10.168240 10.734203 10.993523 9.684872 10.401154 10.963914 9.448866 0.000000 4.294626 4.135817 5.693130 4.618521 6.444331 6.564356 7.492225 6.578316 8.498221 7.846051 4.537658 9.665801 8.275341 3.476667 2.167573 2.661277 1.103649 4.064095 4.832773 7.088810 5.868236 7.588993 6.579389 8.152809 7.110608 6.808643 5.690680 8.086730 9.007946 7.874628 8.719188 10.228934 10.432702 9.415953 8.501273 9.260436 7.626841 2.411726 0.000000 3.351770 2.455953 4.073050 4.251558 4.687409 5.134414 5.727972 5.330327 6.707678 6.746091 2.964913 7.901021 7.366962 2.989951 2.151298 3.172565 1.105055 4.407011 4.806387 5.380078 4.085216 6.077867 5.310194 6.437238 5.394186 5.468367 4.631778 6.316278 7.218707 6.896008 7.485700 8.470914 8.666216 7.704837 7.512618 8.406708 6.920823 3.351999 1.793502 0.000000 2.907628 3.569383 4.456135 4.133860 5.451566 5.056271 6.630831 4.930101 7.793521 6.109291 3.466038 9.034194 6.539274 2.820852 2.170219 3.366708 1.104394 4.554450 4.820595 5.976324 5.120196 6.133698 5.034592 7.124739 6.416331 5.282767 3.980811 7.580249 8.180370 6.105196 7.025952 9.448095 9.877554 8.922527 6.849154 7.500979 5.894454 3.656672 1.797082 1.778242 0.000000 5.705701 5.859578 7.709482 3.413712 8.587520 8.531617 8.894190 9.240904 10.043056 10.317793 6.358608 10.625409 11.214684 3.854121 3.458490 2.189213 4.738133 1.094639 2.179876 9.572193 8.285123 9.377970 8.049198 9.331026 8.032466 9.828300 8.584367 9.817340 10.905079 9.937730 11.026892 11.038705 11.510566 9.951379 11.743291 12.035035 10.719945 2.532093 4.770430 5.291531 5.498418 0.000000 4.800529 5.571259 6.865004 2.090373 7.896469 7.407197 7.975884 8.340061 9.288651 9.196398 5.699217 9.708788 10.291119 3.304166 3.902309 3.433692 5.412427 2.193899 1.095495 8.870389 7.919027 8.116632 6.696831 8.131115 7.121509 9.104749 7.870437 9.341428 10.135854 8.645990 9.777055 9.884899 10.705620 9.054718 10.956124 10.981625 9.952559 4.355317 5.915712 5.878728 5.885363 2.538282 0.000000 C15H24N2OS 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 0 0 0 0 0 0 0 0 0 0 0 256.23829999999987 AuxInfo=1/0/N:12,13,17,9,10,7,8,18,16,19,5,6,15,14,11,4,3,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:8.3,9.3,10.3,13.3,14.3,15.3,16.2,18.1/rA:43SO1NN2CCCCCCC3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s7;s8;s1s2s3;s9;s10;s1s4;s14;s15;s15;s16;s4s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3464125 0.1865825 0.1367524 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= 13861 NPrTT= 68366 LenC2= 11851 LenP2D= 35982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.41D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 232 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1167.21256780615 -1166.87711769092 0.335450115228 -1167.43411559829 -0.556997907368 -1167.37185131450 0.062264283787 -1167.62741952810 -0.255568213599 -1167.67241439101 -0.044994862908 -1167.67664169383 -0.004227302822 -1167.67736515954 -0.000723465711 -1167.67738982066 -0.000024661112 -1167.67739210562 -0.000002284962 -1167.67754995576 -0.000157850143 -1167.67755137399 -0.000001418229 -1167.67755021238 0.000001161607 -1167.67755246973 -0.000002257353 -1167.67755253247 -0.000000062738 -1167.67755253441 -0.000000001941 -1167.67755253457 -0.000000000162 -1167.67755253462 -0.000000000045 -1167.67755253462 -0.000000000002 -1167.67755253 19 1.162612678077e+03 -5.834584835801e+03 1.954932989136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.51D+02 7.55D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.19D+02 2.25D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.17D-01 7.20D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 3.97D-04 1.92D-03. 68 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.67D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.12D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 6.78D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 593 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.370 18.167 178.564 4.923 0.697 168.768 404.767 49.399 289.258 3.868 -20.763 328.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4394.600S 2017-09-12T17:18:28.000+02:00 -88.08393 -18.74347 -14.03835 -13.99994 -10.01275 -9.96179 -9.93891 -9.93512 -9.93442 -9.93049 -9.92044 -9.91710 -9.89832 -9.89824 -9.89538 -9.89385 -9.88694 -9.88546 -9.88260 -7.68534 -5.70841 -5.70349 -5.69498 -0.95693 -0.87012 -0.86281 -0.74181 -0.72955 -0.72279 -0.71583 -0.67473 -0.66512 -0.64720 -0.62581 -0.58895 -0.58469 -0.55561 -0.54671 -0.52813 -0.52277 -0.48696 -0.46203 -0.44365 -0.43917 -0.43250 -0.41713 -0.40901 -0.40279 -0.39227 -0.38191 -0.38053 -0.37082 -0.36477 -0.36266 -0.36081 -0.35336 -0.34702 -0.34532 -0.34190 -0.33650 -0.32410 -0.31591 -0.31041 -0.30735 -0.30229 -0.30176 -0.29506 -0.29140 -0.28675 -0.28228 -0.25644 -0.23192 -0.21455 -0.20929 -0.20614 -0.19751 -0.06227 -0.04984 -0.01483 0.01191 0.02310 0.07627 0.08036 0.08348 0.08598 0.08716 0.09522 0.10398 0.10926 0.11584 0.12858 0.13277 0.13546 0.13669 0.14005 0.14470 0.15184 0.15465 0.15686 0.16472 0.16542 0.16773 0.16969 0.17475 0.17687 0.17856 0.18416 0.18709 0.19205 0.19756 0.20290 0.21439 0.21882 0.22451 0.22961 0.23289 0.23477 0.24154 0.24953 0.25302 0.25933 0.27036 0.27374 0.27625 0.28120 0.28902 0.29180 0.29764 0.30570 0.30840 0.31008 0.31667 0.32228 0.33958 0.34394 0.34688 0.35383 0.36146 0.36447 0.36685 0.36907 0.37789 0.38139 0.38474 0.39370 0.40779 0.41231 0.41929 0.42385 0.42507 0.44248 0.44831 0.45795 0.46885 0.47802 0.48347 0.48638 0.49609 0.50923 0.53249 0.53787 0.55252 0.56171 0.57049 0.58671 0.60013 0.61433 0.63756 0.64077 0.65494 0.68068 0.70120 0.71695 0.73524 0.74595 0.76247 0.79472 0.80894 0.81299 0.85363 0.86073 0.87868 0.88949 0.89203 0.91608 0.92282 0.93603 0.94810 0.96039 0.97401 0.97992 0.98996 1.00953 1.01508 1.03399 1.03617 1.04336 1.05870 1.07518 1.08182 1.08234 1.09097 1.10276 1.11049 1.12993 1.13811 1.13843 1.15927 1.17258 1.18691 1.19560 1.20462 1.21181 1.23425 1.24007 1.29656 1.31479 1.36266 1.37240 1.47318 1.48489 1.52780 1.72175 5.15938 5.18868 5.31740 7.51354 22.33085 22.40683 22.48343 22.49386 22.50481 22.57198 22.57527 22.59615 22.63214 22.63717 22.64612 22.65469 22.66433 22.67620 22.72994 31.50226 31.53479 41.56366 191.77562 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 33 34 35 36 37 38 39 40 41 42 43 S O N N 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 H H H H H H H H H H 0.137954 -0.233765 -0.074531 0.069928 -0.403485 -0.421833 -0.332877 -0.329649 -0.338870 -0.335281 -0.031706 -0.694921 -0.693728 -0.452492 0.499582 -0.314328 -0.804568 -0.159196 -0.362478 0.205542 0.246130 0.216263 0.251930 0.185589 0.233025 0.189597 0.221628 0.202470 0.189352 0.203873 0.190992 0.210122 0.216764 0.217967 0.209972 0.218481 0.216290 0.242140 0.213114 0.283855 0.238302 0.229583 0.243264 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 S O N N C C C C C C C C C C C C C C C 0.137954 -0.233765 -0.074531 0.069928 0.048187 0.046360 0.085737 0.081576 0.052952 0.059584 -0.031706 -0.050068 -0.048985 -0.452492 0.499582 -0.072188 -0.069297 0.070387 -0.119214 0.00000 7.22513165e-01 2.29045838e-01 6.29420096e-01 2.58370321e+02 1.81672740e+01 1.78563854e+02 4.92254688e+00 6.97007940e-01 1.68767675e+02 -7.7058 -0.0022 -0.0008 0.0007 4.6240 6.8005 20.1807 23.3174 26.8252 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 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|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 19.0249 23.1944 26.7076 32.6877 60.8040 64.1568 70.7032 81.8452 96.7424 109.4069 114.4798 144.9477 155.3293 174.9956 197.8376 223.1331 235.9522 239.4258 246.1517 263.9382 282.5761 300.8254 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