Gaussian 09 GINC-KIMIK2124 CBGUSER 000051003 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17409999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31166.inp" -scrdir="/scratch/" chk=000051003.chk nprocshared=8 mem=31GB #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 000051003 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 32 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 5 7 10 13 4 6 22 23 24 6 14 15 16 17 8 9 11 18 12 19 11 12 20 21 25 26 27 1.8152 1.782 1.361 1.4268 1.4266 1.4599 1.0194 1.0197 1.0191 1.5236 1.0958 1.0958 1.0982 1.0984 1.3948 1.3949 1.3949 1.0874 1.3949 1.0872 1.3948 1.3949 1.0847 1.0867 1.0953 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 4 4 6 3 3 23 1 1 1 6 6 14 3 3 3 5 5 16 1 1 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 2 2 2 25 25 26 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 13 13 13 7 13 6 22 22 23 24 24 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 25 26 27 26 27 27 101.7359 117.0693 108.1843 109.2828 109.9193 109.5015 108.7986 105.8362 110.3431 108.7222 108.8274 110.4682 110.4018 108.0162 109.8553 109.6185 110.0975 109.5982 109.6428 108.0008 119.9879 120.0159 119.9961 120.0048 120.9816 119.0136 120.0001 121.0464 118.9535 119.9872 120.009 120.0038 119.9957 116.1592 123.8452 119.9994 119.6795 120.321 111.5565 107.1602 111.5587 106.9649 112.282 106.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 13 13 10 10 10 6 6 22 22 4 4 4 22 22 22 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 2 2 12 12 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 7 7 10 10 13 13 13 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 6 14 15 8 9 11 12 25 26 27 23 24 23 24 5 16 17 5 16 17 3 16 17 3 16 17 3 16 17 11 18 11 18 12 19 12 19 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 21 -179.9972 -58.7023 58.7225 90.0033 -90.0309 0.0053 -179.9713 -63.2457 179.9892 63.2262 69.0002 -175.7629 -50.659 64.5779 -178.9649 60.5498 -58.1207 -59.7069 179.8077 61.1373 -179.98 -59.4823 58.9021 59.7689 -179.7334 -61.3489 -59.6405 60.8571 179.2416 179.9762 -0.0554 0.0104 179.9788 -179.97 0.056 -0.0042 -179.9782 -0.0124 179.9861 -179.9814 0.0172 0.0 -179.9977 179.9745 -0.0232 -179.9685 0.0331 0.0081 -179.9903 179.9747 -0.0276 -0.0019 179.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5321 LenP2D= 17339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.52D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00218 0.00331 0.00662 0.00915 0.01328 0.01793 0.01871 0.02087 0.02156 0.02157 0.02157 0.02158 0.02160 0.02163 0.02168 0.02203 0.02579 0.04575 0.05124 0.05393 0.05645 0.09076 0.10000 0.10700 0.10998 0.12413 0.12858 0.13538 0.15433 0.15831 0.15938 0.16000 0.16000 0.16002 0.16101 0.16166 0.16712 0.20905 0.21982 0.21996 0.22273 0.22573 0.23060 0.23950 0.24652 0.25071 0.25352 0.27335 0.30036 0.31791 0.33529 0.33892 0.34112 0.34152 0.34184 0.34208 0.34376 0.35099 0.35126 0.35218 0.35628 0.36907 0.40911 0.41748 0.42359 0.43321 0.44336 0.44470 0.46199 0.46315 0.46593 0.47947 0.49124 0.56734 RFO step: Lambda=-1.59700346D-08. 1 2 3 0.00289390 0.00000338 0.00000000 0.00000246 0.00000005 0.00000005 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 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 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 3.60634 3.48627 2.65124 2.76763 2.68503 2.80060 1.95333 1.94046 1.92676 2.90512 2.08804 2.08112 2.08345 2.11219 2.66780 2.68088 2.67407 2.06920 2.65818 2.06956 2.67845 2.68151 2.06759 2.06761 2.09296 2.07829 2.09289 1.73450 2.05140 1.98857 1.99240 1.95417 2.06577 1.98442 2.02330 1.89999 1.87446 1.89577 1.95291 1.93186 1.90714 1.89989 1.86844 1.97614 1.92938 1.91613 1.87338 2.09618 2.10235 2.08405 2.10776 2.08353 2.09189 2.10192 2.08774 2.09348 2.17488 2.01043 2.09786 2.08278 2.08289 2.11751 2.09192 2.11918 2.07205 1.94296 1.83503 1.94326 1.91437 1.91244 1.91435 3.06201 -1.10355 0.95716 1.79000 -1.38919 0.00372 -3.13454 -1.07259 3.13888 1.06703 1.45110 -2.36735 -0.82416 1.64058 2.93117 0.84523 -1.21577 -1.05797 3.13927 1.07827 3.06716 -1.16842 0.89508 0.99818 3.04578 -1.17390 -1.13353 0.91407 2.97758 3.10813 -0.02948 0.00374 -3.13387 -3.11626 0.01489 -0.01200 3.11914 0.00590 -3.13710 -3.13970 0.00049 0.01049 -3.14096 -3.12061 0.01112 3.13766 -0.00250 -0.00743 3.13559 3.13771 0.00572 -0.00070 -3.13270 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00007 0.00004 0.00006 0.00000 0.00010 -0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00004 0.00007 -0.00006 -0.00015 0.00001 -0.00024 -0.00011 -0.00006 -0.00024 0.00001 -0.00007 -0.00003 0.00011 -0.00005 0.00003 0.00000 0.00000 -0.00016 0.00000 0.00011 0.00005 -0.00010 0.00007 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00012 0.00012 0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00005 0.00018 -0.00005 -0.00009 0.00001 -0.00001 0.00312 0.00303 0.00019 0.00020 -0.00033 -0.00025 -0.00017 -0.00020 -0.00086 0.00030 -0.00037 0.00113 0.00113 0.00116 0.00077 0.00077 0.00080 0.00049 0.00048 0.00061 0.00050 0.00050 0.00063 0.00042 0.00042 0.00055 -0.00015 -0.00027 -0.00006 -0.00017 0.00002 -0.00009 -0.00008 -0.00019 0.00013 0.00002 0.00024 0.00013 0.00015 0.00002 0.00026 0.00013 -0.00004 0.00007 -0.00006 0.00006 -0.00010 0.00003 -0.00008 0.00005 0.00009 -0.00002 0.00001 0.00002 -0.00002 0.00006 0.00004 0.00003 0.00002 -0.00007 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00007 0.00005 0.00001 -0.00004 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00010 0.00008 0.00009 0.00085 0.00079 0.00007 0.00004 -0.00006 -0.00007 -0.00008 0.00024 0.00025 0.00010 0.00011 -0.00002 -0.00003 -0.00007 0.00009 0.00008 0.00004 0.00017 0.00021 0.00018 0.00021 0.00025 0.00022 0.00017 0.00021 0.00018 -0.00012 -0.00011 -0.00006 -0.00004 0.00007 0.00001 0.00000 -0.00006 0.00007 0.00003 0.00006 0.00001 0.00004 0.00001 0.00010 0.00007 -0.00006 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00010 -0.00009 0.00005 0.00008 -0.00001 0.00016 0.00003 0.00005 0.00003 -0.00011 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00006 -0.00009 -0.00016 0.00005 -0.00017 -0.00006 -0.00006 -0.00028 0.00002 -0.00010 -0.00004 0.00011 -0.00005 0.00006 -0.00003 0.00005 -0.00013 -0.00001 0.00008 0.00005 -0.00013 0.00013 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00012 0.00011 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00015 -0.00002 0.00001 0.00009 0.00008 0.00398 0.00381 0.00025 0.00024 -0.00039 -0.00032 -0.00025 0.00004 -0.00062 0.00040 -0.00025 0.00111 0.00111 0.00109 0.00086 0.00086 0.00084 0.00066 0.00070 0.00079 0.00071 0.00075 0.00085 0.00059 0.00063 0.00073 -0.00028 -0.00038 -0.00012 -0.00022 0.00009 -0.00008 -0.00008 -0.00025 0.00020 0.00005 0.00030 0.00014 0.00019 0.00003 0.00036 0.00020 -0.00011 0.00005 -0.00009 0.00007 -0.00009 0.00007 -0.00010 0.00005 3.60644 3.48618 2.65129 2.76771 2.68502 2.80077 1.95336 1.94050 1.92679 2.90501 2.08801 2.08111 2.08345 2.11213 2.66778 2.68089 2.67411 2.06918 2.65815 2.06956 2.67839 2.68150 2.06758 2.06761 2.09293 2.07830 2.09285 1.73456 2.05131 1.98841 1.99245 1.95400 2.06571 1.98436 2.02302 1.90001 1.87436 1.89573 1.95302 1.93181 1.90720 1.89986 1.86849 1.97601 1.92936 1.91620 1.87343 2.09605 2.10247 2.08405 2.10775 2.08355 2.09187 2.10192 2.08782 2.09340 2.17489 2.01042 2.09786 2.08279 2.08277 2.11763 2.09193 2.11917 2.07204 1.94294 1.83499 1.94323 1.91434 1.91258 1.91433 3.06202 -1.10346 0.95723 1.79398 -1.38538 0.00397 -3.13430 -1.07298 3.13857 1.06679 1.45114 -2.36796 -0.82375 1.64033 2.93228 0.84633 -1.21468 -1.05711 3.14013 1.07912 3.06782 -1.16773 0.89588 0.99889 3.04653 -1.17305 -1.13294 0.91470 2.97831 3.10785 -0.02986 0.00362 -3.13408 -3.11617 0.01480 -0.01208 3.11889 0.00610 -3.13705 -3.13940 0.00063 0.01069 -3.14094 -3.12025 0.01131 3.13755 -0.00245 -0.00752 3.13566 3.13762 0.00579 -0.00081 -3.13264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.009120 0.002894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.667625e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 5 7 10 13 4 6 22 23 24 6 14 15 16 17 8 9 11 18 12 19 11 12 20 21 25 26 27 1.9084 1.8449 1.403 1.4646 1.4209 1.482 1.0337 1.0268 1.0196 1.5373 1.1049 1.1013 1.1025 1.1177 1.4117 1.4187 1.4151 1.095 1.4066 1.0952 1.4174 1.419 1.0941 1.0941 1.1075 1.0998 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 4 4 6 3 3 23 1 1 1 6 6 14 3 3 3 5 5 16 1 1 8 7 7 11 7 7 12 2 2 11 8 8 10 9 9 10 2 2 2 25 25 26 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 13 13 13 7 13 6 22 22 23 24 24 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 11 18 18 12 19 19 11 12 12 10 20 20 10 21 21 25 26 27 26 27 27 99.3797 117.5364 113.9369 114.1563 111.9657 118.36 113.6989 115.9265 108.8616 107.3986 108.6196 111.8935 110.6873 109.2712 108.8558 107.0537 113.2245 110.5451 109.7859 107.3366 120.1023 120.4556 119.4074 120.7658 119.3773 119.8565 120.431 119.6189 119.9473 124.6117 115.1893 120.1987 119.3347 119.3406 121.3247 119.858 121.42 118.7197 111.3235 105.1395 111.3408 109.6855 109.5746 109.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 13 13 10 10 10 6 6 22 22 4 4 4 22 22 22 1 1 1 14 14 14 15 15 15 1 1 9 9 1 1 8 8 7 7 18 18 7 7 19 19 2 2 12 12 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 5 5 7 7 10 10 13 13 13 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 6 14 15 8 9 11 12 25 26 27 23 24 23 24 5 16 17 5 16 17 3 16 17 3 16 17 3 16 17 11 18 11 18 12 19 12 19 10 20 10 20 10 21 10 21 8 20 8 20 9 21 9 175.4403 -63.2285 54.8409 102.5595 -79.5946 0.2129 -179.5958 -61.4549 179.8447 61.1366 83.1419 -135.6389 -47.2206 93.9985 167.9438 48.428 -69.6586 -60.617 179.8672 61.7806 175.7354 -66.9457 51.2846 57.1913 174.5102 -67.2595 -64.9464 52.3724 170.6027 178.0827 -1.689 0.2143 -179.5574 -178.5483 0.8529 -0.6875 178.7136 0.3379 -179.7426 -179.8915 0.028 0.6013 -179.9639 -178.7979 0.6369 179.7744 -0.1435 -0.4258 179.6563 179.7775 0.3276 -0.0404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.932791 0.000000 4.059673 8.793719 0.000000 5.081211 10.171971 1.426603 0.000000 1.815190 6.548463 2.442010 3.693650 0.000000 2.745715 8.062364 1.459898 2.338036 1.523551 0.000000 1.782014 4.150778 5.230310 6.460678 2.790407 4.171238 0.000000 2.757875 3.658368 5.899168 7.148382 3.568153 4.944173 1.394841 0.000000 2.758288 3.658598 5.899755 7.157298 3.568826 4.944905 1.394879 2.415921 0.000000 4.571743 1.361048 7.559350 8.912272 5.251297 6.752363 2.789730 2.415885 2.415974 0.000000 4.058217 2.386516 7.049392 8.363223 4.756762 6.208279 2.416056 1.394913 2.789757 1.394772 0.000000 4.058425 2.386863 7.049891 8.370845 4.757249 6.208841 2.415990 2.789652 1.394865 1.394870 2.415947 0.000000 6.703336 1.426787 9.480187 10.853033 7.286977 8.784869 4.965237 4.102835 4.793157 2.378149 2.708170 3.670883 0.000000 2.402614 6.320234 2.700421 4.008001 1.095784 2.165536 2.938997 3.286974 3.885069 5.087363 4.407490 4.869863 6.878784 0.000000 2.404072 6.322123 2.698418 4.017077 1.095811 2.164718 2.940802 3.885965 3.289737 5.089230 4.871014 4.410031 7.200667 1.773220 0.000000 2.923009 8.441677 2.100930 2.588180 2.156301 1.098185 4.470198 5.458859 5.049765 7.116814 6.718096 6.390097 9.288343 3.069921 2.502186 0.000000 2.918532 8.441340 2.107111 2.575718 2.157057 1.098435 4.468125 5.048736 5.456861 7.116157 6.389673 6.716780 9.041781 2.507144 3.069959 1.777112 0.000000 2.910179 4.528314 5.777406 6.938029 3.633500 4.829610 2.165535 1.087397 3.407897 3.394584 2.144665 3.876934 4.714171 3.173224 4.211494 5.468777 4.713454 0.000000 2.911978 4.527864 5.779450 6.955478 3.635671 4.832048 2.166121 3.408170 1.087244 3.394110 3.876870 2.143847 5.761198 4.212200 3.177380 4.715414 5.467347 4.318198 0.000000 4.868510 2.693543 7.680595 8.974778 5.496564 6.896942 3.371535 2.111046 3.872712 2.192541 1.084712 3.423144 2.408106 4.984781 5.709916 7.504470 6.968023 2.400640 4.959956 0.000000 4.909452 2.635177 7.724069 9.033400 5.537373 6.942835 3.398578 3.876298 2.151164 2.157990 3.402836 1.086658 4.052541 5.738461 5.031518 7.020002 7.544500 4.963592 2.459267 4.334073 0.000000 4.330711 8.647538 1.019439 2.008728 2.643980 2.045644 5.308618 5.749744 6.088046 7.463294 6.842439 7.129095 9.202965 2.466952 3.001434 2.950642 2.408517 5.522025 6.136864 7.356392 7.868229 0.000000 5.230246 10.455357 2.011529 1.019704 3.996036 2.613832 6.676264 7.228500 7.533417 9.180767 8.491660 8.752679 11.036511 4.169616 4.546303 3.013255 2.406568 6.869049 7.432661 9.016440 9.499501 2.258885 0.000000 5.961775 10.756517 2.002715 1.019140 4.435805 3.226497 7.226114 7.876718 7.862996 9.543862 9.026448 9.014490 11.422713 4.638275 4.618371 3.500263 3.529542 7.680551 7.656353 9.613547 9.637723 2.331249 1.626538 0.000000 6.679353 2.093766 9.073484 10.452975 7.027029 8.506529 5.013332 4.031964 5.013838 2.718579 2.717535 4.033259 1.095324 6.478436 6.964847 9.116845 8.751984 4.508893 6.016426 2.227120 4.530784 8.694897 10.612838 10.960438 0.000000 7.736698 2.038860 10.462529 11.850893 8.295924 9.805462 5.977487 5.182658 5.664933 3.273118 3.788305 4.425265 1.095095 7.898722 8.139858 10.289120 10.100454 5.809142 6.563986 3.485816 4.584134 10.184302 12.065810 12.392115 1.760384 0.000000 6.678438 2.093750 9.737204 11.062174 7.472051 8.923996 5.012738 4.031457 5.013287 2.718446 2.717351 4.032898 1.095269 7.076423 7.524730 9.418224 9.063723 4.508545 6.015955 2.227383 4.530513 9.469475 11.164947 11.698529 1.819093 1.760309 0.000000 2.0660007 0.2259572 0.2215777 -9.95197 -9.92100 -9.91804 -9.91175 -9.90849 -9.90804 -9.90369 -9.90352 -7.66945 -5.69290 -5.68746 -5.67769 -0.99771 -0.90040 -0.79532 -0.75111 -0.71950 -0.69229 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1.33407 1.34204 1.47973 1.54563 1.80186 5.16596 5.19737 5.29297 7.48278 22.28694 22.51421 22.52109 22.54565 22.57322 22.63992 22.65533 22.70230 22.80099 31.41690 31.49538 41.56446 191.74210 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.06548 -18.79694 -14.00792 -14.00026 -9.96683 -9.95197 -9.92100 -9.91804 -9.91175 -9.90849 -9.90804 -9.90369 -9.90352 -7.66945 -5.69290 -5.68746 -5.67769 -0.99771 -0.90040 -0.79532 -0.75111 -0.71950 -0.69229 -0.68019 -0.64518 -0.59735 -0.56259 -0.54730 -0.52382 -0.49367 -0.46555 -0.44665 -0.44226 -0.43203 -0.43070 -0.40984 -0.40533 -0.38814 -0.38521 -0.37007 -0.35469 -0.34142 -0.32842 -0.32472 -0.31771 -0.29234 -0.28015 -0.26472 -0.23453 -0.21326 -0.19777 -0.18496 -0.16708 -0.04085 -0.03251 0.04111 0.04514 0.05062 0.05963 0.08766 0.09611 0.10593 0.11656 0.12056 0.12578 0.14654 0.14765 0.15279 0.15940 0.16491 0.17060 0.17496 0.18630 0.19391 0.19565 0.21262 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74099 1.22743 0.97674 1.00866 1.06333 0.87327 1.78940 1.80735 1.80123 0.21200 0.20959 0.21069 0.58987 0.81403 0.73397 0.26048 0.79865 0.65697 1.13221 0.85947 0.93965 0.87977 1.06309 1.14952 1.26108 0.22634 0.29747 0.42654 1.15948 0.83082 0.85405 0.76648 0.83050 0.99262 1.18067 0.07027 0.15135 0.43114 1.15953 0.83084 0.86275 0.79568 0.84690 1.21302 0.95682 0.14608 0.54666 0.15379 1.17425 0.81415 0.71805 0.76688 0.86802 0.91836 0.89711 0.10198 0.24153 0.20297 1.17429 0.81422 0.73524 0.59785 0.85088 0.93294 0.86766 0.04585 0.20045 0.10979 1.17431 0.81402 0.73916 0.60344 0.86030 0.90208 0.86350 0.02056 0.11850 0.15571 1.17439 0.81397 0.75511 0.52425 0.90436 0.87964 0.83569 0.01303 0.13075 0.21888 1.17440 0.81402 0.75783 0.50457 0.90464 0.89305 0.82173 0.00177 0.19393 0.13200 1.17440 0.81401 0.78060 0.25795 0.78338 0.92545 0.85943 -0.00351 -0.03747 0.09414 1.17427 0.81410 0.74879 0.50044 0.91671 0.89776 0.85114 0.07448 0.18993 0.18945 1.17430 0.81410 0.75034 0.51708 0.90935 0.88325 0.85788 0.07117 0.14385 0.22045 1.17427 0.81430 0.74872 0.67960 0.91974 0.80171 0.94676 0.19858 0.09970 0.18211 0.51543 0.24347 0.51156 0.20060 0.51326 0.23167 0.52024 0.29679 0.51830 0.22782 0.51700 0.22185 0.51977 0.22753 0.51478 0.22952 0.51963 0.24931 0.51672 0.24588 0.51013 0.21514 0.51658 0.25997 0.51621 0.23190 0.51641 0.25850 -1.3120 4.8315 -0.3299 5.0173 -73.6388 -77.4689 -89.9744 8.4004 0.3278 -3.6371 6.7219 2.8918 -9.6137 8.4004 0.3278 -3.6371 -72.1799 13.1805 24.7750 -12.8353 137.3519 -14.6227 -20.8320 5.4095 15.4947 8.1626 -4984.3762 -457.9700 -392.7507 415.0890 50.8505 51.8354 -24.2460 32.2614 -19.9308 -838.1912 -999.0957 -131.4310 35.9520 14.9117 25.0438 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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075380 0.000000 4.148945 8.940110 0.000000 5.242303 10.305201 1.420858 0.000000 1.908391 6.682586 2.456092 3.745407 0.000000 2.811089 8.203433 1.482014 2.433911 1.537324 0.000000 1.844853 4.231345 5.316577 6.588009 2.862344 4.246328 0.000000 2.830016 3.762663 6.143626 7.470714 3.773472 5.160316 1.411739 0.000000 2.840645 3.684628 5.856375 7.091817 3.531903 4.908806 1.418660 2.443849 0.000000 4.676148 1.402975 7.681431 9.036768 5.357183 6.865367 2.831689 2.444695 2.445333 0.000000 4.156171 2.497264 7.292779 8.661573 4.954480 6.421592 2.457468 1.415056 2.832243 1.417376 0.000000 4.154312 2.382542 7.038067 8.322350 4.759439 6.208105 2.452093 2.824405 1.406649 1.418993 2.458824 0.000000 6.947581 1.464568 9.825606 11.222956 7.586029 9.108446 5.136941 4.302212 4.895915 2.452178 2.888176 3.724808 0.000000 2.474652 6.511820 2.712296 4.100427 1.104941 2.202511 3.024023 3.545887 3.862118 5.232050 4.661417 4.895050 7.252414 0.000000 2.489345 6.369598 2.755051 4.005233 1.101282 2.184575 2.961681 4.041004 3.167567 5.128611 5.017335 4.327010 7.412005 1.799148 0.000000 3.053622 8.540477 2.090517 2.579537 2.183699 1.102512 4.563651 5.668518 5.019633 7.209461 6.912283 6.376362 9.559917 3.111634 2.485929 0.000000 2.899274 8.631158 2.179928 2.839094 2.185402 1.117721 4.532391 5.267966 5.432548 7.255634 6.620828 6.742329 9.424046 2.596497 3.101201 1.788644 0.000000 2.945190 4.665971 6.115867 7.403321 3.902235 5.122648 2.169930 1.094973 3.434342 3.438323 2.178089 3.919360 4.964893 3.524395 4.433131 5.748444 5.011530 0.000000 2.964600 4.553411 5.603365 6.718612 3.486564 4.670871 2.178925 3.434978 1.095164 3.438697 3.927276 2.171659 5.859308 4.080931 2.923515 4.560013 5.319643 4.336509 0.000000 5.001322 2.791788 8.040312 9.418475 5.780257 7.211987 3.441189 2.171813 3.926227 2.195113 1.094122 3.458301 2.588507 5.344737 5.938196 7.788240 7.313181 2.496290 5.021200 0.000000 5.026934 2.560718 7.660184 8.894965 5.512149 6.906508 3.452315 3.918317 2.186421 2.168586 3.440278 1.094134 4.022243 5.728176 4.911854 6.967044 7.540528 5.013287 2.523806 4.352123 0.000000 4.437329 8.876623 1.033656 2.071070 2.694906 2.100197 5.436751 6.052223 6.093789 7.651669 7.154161 7.176465 9.640475 2.511552 3.111056 2.975833 2.525113 5.925018 6.010585 7.795912 7.861978 0.000000 5.694358 10.968114 2.111712 1.026845 4.335876 2.942564 7.146936 7.925323 7.795555 9.671076 9.170604 9.045672 11.809302 4.574954 4.783499 3.191080 2.967332 7.723184 7.493479 9.859305 9.687763 2.446394 0.000000 5.982465 10.721590 2.054988 1.019599 4.382153 3.229425 7.200494 8.134562 7.549305 9.509787 9.250298 8.723993 11.690597 4.740987 4.416293 3.238321 3.799124 8.156397 7.097881 10.037911 9.199720 2.638743 1.734791 0.000000 6.940265 2.133379 9.498041 10.914331 7.379169 8.894744 5.191285 4.227456 5.131091 2.777646 2.875206 4.097809 1.107547 6.896712 7.258427 9.457461 9.191190 4.758056 6.136936 2.382877 4.524984 9.204644 11.461914 11.379435 0.000000 7.947444 2.048371 10.747783 12.142512 8.541222 10.072411 6.115750 5.368414 5.716959 3.328366 3.960658 4.430586 1.099784 8.228241 8.284625 10.490727 10.439703 6.061153 6.601671 3.682250 4.486894 10.572987 12.765671 12.561391 1.804663 0.000000 6.924762 2.133564 10.124252 11.505283 7.801958 9.284083 5.188587 4.227012 5.123883 2.775639 2.873769 4.092618 1.107509 7.493850 7.751986 9.726437 9.485066 4.758582 6.123053 2.381912 4.516695 9.953983 12.033602 12.050436 1.809739 1.804620 0.000000 2.0097503 0.2151620 0.2115297 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= 158 158 158 158 158 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5274 LenP2D= 17064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.80D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -933.052614688313 -933.120460657383 -0.067845969069 -933.264122964640 -0.143662307258 -933.265073353557 -0.000950388917 -933.270589244061 -0.005515890503 -933.271305117595 -0.000715873535 -933.271319991154 -0.000014873558 -933.271322719534 -0.000002728380 -933.271506767641 -0.000184048107 -933.271506901315 -0.000000133674 -933.271506823942 0.000000077373 -933.271506982553 -0.000000158611 -933.271506983500 -0.000000000947 -933.271506983600 -0.000000000100 -933.271506983604 -0.000000000005 -933.271506984 15 9.305590363305e+02 -3.882965664602e+03 1.174590822047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 4160749568 MDV= 4064575382 LenX= 4064575382 LenY= 4064547385 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16166835e-01 1.90084854e+00 -1.29808534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011099972 -0.022004179 -0.034296378 -0.020230380 -0.017593074 0.021870089 -0.005769217 -0.007931898 0.011850074 0.016505103 0.001362301 0.003316190 0.006316458 0.012133863 0.019163316 -0.009097093 -0.007150203 0.002326011 0.003519793 0.004117523 0.000684824 0.000066029 0.004555861 -0.003268597 -0.004205565 -0.007182225 0.006902026 0.004501114 0.008972196 -0.008477306 0.010925059 0.012408793 -0.014095900 -0.003241324 -0.013299338 0.010567626 -0.018698283 0.008532567 0.002595822 -0.002166103 0.007226471 0.000809974 0.001534199 -0.001030785 0.005040422 0.004060298 -0.001887374 0.001407922 0.000317127 0.000873645 -0.014871507 0.004384347 0.001469933 -0.003537933 0.004179063 -0.003386490 0.000162201 -0.006106268 0.002812282 0.000673678 -0.004538874 -0.001926299 0.003344883 -0.012502988 0.014079677 0.002623154 0.008281727 0.003527162 -0.020904662 0.006740662 -0.005388595 0.012758930 0.005184874 0.007212363 -0.002377133 -0.003524286 -0.003451382 0.004076355 0.002464554 0.002947204 -0.008344083 0.034296378 0.009653498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -933.292224609442 -933.292252910759 -0.000028301316 -933.292252841429 0.000000069330 -933.292253102184 -0.000000260754 -933.292253113774 -0.000000011591 -933.292253119987 -0.000000006212 -933.292253120043 -0.000000000056 -933.292253120081 -0.000000000038 -933.292253120082 -0.000000000001 -933.292253120 9 9.295476993306e+02 -3.846621804380e+03 1.157276031031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502835. IVT= 103596 IEndB= 103596 NGot= 4160749568 MDV= 4064575382 LenX= 4064575382 LenY= 4064547385 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.069416 -18.795281 -14.006950 -13.994049 -9.968071 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74104 1.22736 0.97777 1.00823 1.06919 0.88683 1.78835 1.80792 1.79898 0.21247 0.20984 0.21134 0.57085 0.81630 0.70024 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0.000003946 -0.000008025 -0.000005668 -0.000012261 0.000003357 0.000000623 0.000017414 0.000011822 -0.000000408 0.000018425 0.000006367 -0.000002331 -0.000003881 -0.000013153 0.000018941 -0.000002040 -0.000008562 0.000008070 -0.000002630 -0.000007933 0.000015390 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051003 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32344.inp" -scrdir="/scratch/" chk=000051003-Freq.chk nprocshared=8 mem=31GB #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 000051003 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 32 16 14 14 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 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000117 0.000042 0.033383 0.014676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 826.5058155445 166 380 166 53 53 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 27 27 27 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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075381 0.000000 4.148945 8.940111 0.000000 5.242303 10.305201 1.420858 0.000000 1.908390 6.682587 2.456092 3.745407 0.000000 2.811089 8.203433 1.482014 2.433911 1.537325 0.000000 1.844854 4.231345 5.316578 6.588009 2.862345 4.246329 0.000000 2.830016 3.762663 6.143626 7.470713 3.773472 5.160316 1.411738 0.000000 2.840645 3.684629 5.856375 7.091817 3.531902 4.908807 1.418660 2.443849 0.000000 4.676148 1.402976 7.681432 9.036769 5.357183 6.865368 2.831689 2.444695 2.445333 0.000000 4.156170 2.497264 7.292779 8.661573 4.954480 6.421592 2.457467 1.415056 2.832243 1.417377 0.000000 4.154312 2.382542 7.038067 8.322350 4.759438 6.208105 2.452093 2.824405 1.406649 1.418994 2.458824 0.000000 6.947582 1.464569 9.825606 11.222957 7.586030 9.108447 5.136941 4.302212 4.895915 2.452178 2.888177 3.724809 0.000000 2.474652 6.511820 2.712296 4.100427 1.104941 2.202510 3.024023 3.545887 3.862118 5.232051 4.661417 4.895050 7.252415 0.000000 2.489345 6.369599 2.755051 4.005233 1.101281 2.184575 2.961682 4.041004 3.167567 5.128611 5.017336 4.327010 7.412006 1.799148 0.000000 3.053622 8.540477 2.090517 2.579537 2.183699 1.102512 4.563651 5.668518 5.019633 7.209461 6.912283 6.376362 9.559917 3.111633 2.485928 0.000000 2.899274 8.631158 2.179927 2.839094 2.185401 1.117721 4.532391 5.267965 5.432547 7.255634 6.620827 6.742329 9.424046 2.596496 3.101200 1.788644 0.000000 2.945191 4.665972 6.115867 7.403321 3.902235 5.122649 2.169930 1.094973 3.434343 3.438324 2.178089 3.919361 4.964894 3.524396 4.433131 5.748444 5.011529 0.000000 2.964600 4.553410 5.603365 6.718613 3.486563 4.670872 2.178925 3.434978 1.095164 3.438697 3.927276 2.171659 5.859307 4.080931 2.923515 4.560014 5.319643 4.336509 0.000000 5.001322 2.791788 8.040312 9.418475 5.780257 7.211987 3.441189 2.171813 3.926227 2.195113 1.094122 3.458301 2.588507 5.344737 5.938196 7.788240 7.313180 2.496291 5.021200 0.000000 5.026934 2.560718 7.660184 8.894965 5.512148 6.906508 3.452315 3.918317 2.186421 2.168587 3.440278 1.094134 4.022243 5.728175 4.911853 6.967044 7.540527 5.013288 2.523805 4.352123 0.000000 4.437329 8.876623 1.033655 2.071070 2.694906 2.100196 5.436751 6.052223 6.093789 7.651669 7.154160 7.176465 9.640475 2.511552 3.111056 2.975832 2.525113 5.925018 6.010585 7.795912 7.861978 0.000000 5.694358 10.968114 2.111712 1.026845 4.335876 2.942563 7.146936 7.925322 7.795555 9.671076 9.170603 9.045672 11.809302 4.574953 4.783499 3.191079 2.967332 7.723183 7.493480 9.859305 9.687763 2.446393 0.000000 5.982464 10.721590 2.054988 1.019599 4.382152 3.229424 7.200494 8.134561 7.549304 9.509787 9.250297 8.723992 11.690597 4.740986 4.416292 3.238320 3.799123 8.156397 7.097880 10.037911 9.199719 2.638743 1.734791 0.000000 6.940265 2.133380 9.498041 10.914331 7.379169 8.894745 5.191285 4.227456 5.131092 2.777646 2.875207 4.097809 1.107548 6.896712 7.258427 9.457462 9.191190 4.758056 6.136936 2.382877 4.524984 9.204644 11.461914 11.379435 0.000000 7.947444 2.048371 10.747783 12.142513 8.541222 10.072411 6.115750 5.368414 5.716960 3.328366 3.960658 4.430586 1.099784 8.228242 8.284625 10.490727 10.439703 6.061154 6.601671 3.682251 4.486895 10.572988 12.765671 12.561391 1.804664 0.000000 6.924762 2.133563 10.124252 11.505283 7.801958 9.284083 5.188586 4.227012 5.123882 2.775638 2.873769 4.092618 1.107508 7.493850 7.751986 9.726437 9.485065 4.758582 6.123052 2.381911 4.516695 9.953982 12.033602 12.050435 1.809738 1.804620 0.000000 C9H14N2OS 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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,6,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:27SONNCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1;s3s5;s1;s7;s7;s2;s8s10;s9s10;s2;s5;s5;s6;s6;s8;s9;s11;s12;s3;s4;s4;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0097505 0.2151620 0.2115297 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= 6105 NPrTT= 30204 LenC2= 5274 LenP2D= 17064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.80D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 158 158 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -933.083974983137 -933.140397912790 -0.056422929653 -933.282791021290 -0.142393108500 -933.283986340974 -0.001195319683 -933.291308625070 -0.007322284096 -933.292280454071 -0.000971829001 -933.292304347714 -0.000023893643 -933.292308635140 -0.000004287426 -933.292238947590 0.000069687550 -933.292239054400 -0.000000106810 -933.292239048091 0.000000006309 -933.292239186860 -0.000000138769 -933.292239192013 -0.000000005153 -933.292239192088 -0.000000000074 -933.292239192092 -0.000000000004 -933.292239192105 -0.000000000013 -933.292239192 16 9.295476332363e+02 -3.846621651386e+03 1.157275963413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 4160749568 MDV= 4064575106 LenX= 4064575106 LenY= 4064547109 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 3.18D+02 9.29D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 7.79D+01 1.71D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 3.82D-01 7.22D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 1.80D-04 1.53D-03. 52 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 1.48D-08 9.21D-06. 3 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 5.99D-13 8.46D-08. 1 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 4.17D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 380 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.076 -9.450 98.790 -9.268 -11.390 104.237 317.590 -30.882 180.647 -19.369 -36.425 196.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.400S 2017-05-16T08:01:42.000+02:00 -88.06941 -18.79529 -14.00695 -13.99404 -9.96807 -9.95356 -9.92698 -9.91680 -9.91600 -9.91207 -9.91048 -9.91046 -9.90585 -7.67033 -5.69384 -5.68918 -5.67883 -0.97090 -0.87207 -0.78166 -0.73287 -0.70421 -0.68332 -0.66679 -0.63503 -0.59128 -0.55538 -0.53811 -0.51792 -0.48111 -0.46458 -0.44032 -0.43148 -0.42472 -0.41530 -0.40476 -0.39727 -0.38908 -0.37952 -0.37173 -0.34613 -0.33577 -0.32206 -0.31573 -0.31163 -0.28736 -0.28177 -0.26364 -0.23050 -0.19806 -0.18408 -0.18333 -0.17528 -0.04142 -0.03644 0.02204 0.03017 0.04133 0.06766 0.08583 0.08949 0.09937 0.10587 0.11539 0.13431 0.14457 0.14886 0.15192 0.15455 0.16319 0.16571 0.17085 0.17525 0.19107 0.19871 0.20604 0.21356 0.22864 0.23538 0.23753 0.25305 0.26581 0.28441 0.29088 0.29627 0.29926 0.30452 0.32550 0.34425 0.34677 0.35770 0.36829 0.37885 0.38315 0.39026 0.40670 0.41024 0.42106 0.42396 0.43049 0.44133 0.44662 0.45764 0.47740 0.49865 0.50250 0.53672 0.54191 0.55668 0.57646 0.60109 0.61211 0.62355 0.63468 0.66115 0.67162 0.69853 0.74539 0.75879 0.77808 0.79346 0.80990 0.83154 0.85866 0.89634 0.91024 0.91623 0.94746 0.94900 0.95637 0.97223 0.98348 1.03211 1.03891 1.04081 1.04598 1.05878 1.08045 1.09390 1.13781 1.14437 1.18571 1.22923 1.26032 1.27826 1.33343 1.46205 1.47478 1.77789 5.16033 5.18862 5.27202 7.45806 22.28167 22.50785 22.50914 22.53594 22.56999 22.62652 22.64215 22.68885 22.77538 31.40659 31.47462 41.55503 191.70647 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 S O N N C C C C C C C C C H H H H H H H H H H H H H H 0.165548 -0.266847 -0.291539 -0.583054 -0.643865 -0.296654 -0.222600 -0.239011 -0.187917 0.329941 -0.336769 -0.340886 -0.538512 0.242455 0.276672 0.245320 0.190662 0.250760 0.252292 0.241672 0.252420 0.244192 0.265773 0.300832 0.220938 0.246023 0.222152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.165548 -0.266847 -0.047347 -0.016449 -0.124739 0.139329 -0.222600 0.011750 0.064375 0.329941 -0.095096 -0.088465 0.150601 0.00000 1.88833093e-01 -3.72195265e-01 -1.38075834e+00 2.13075904e+02 -9.45018569e+00 9.87901592e+01 -9.26835877e+00 -1.13901417e+01 1.04237004e+02 -12.6392 -6.4756 -4.5009 -0.0013 0.0003 0.0024 10.5827 30.1437 39.9080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4636 30.0760 39.8410 75.8421 87.4597 103.8554 139.5893 172.5770 187.6869 232.9196 276.9581 291.3577 335.6220 364.2357 372.8326 405.0565 417.7183 472.2515 483.7769 521.4881 600.9856 626.9973 689.0073 713.6484 727.8680 770.8532 792.9484 812.9231 834.4351 942.3588 964.0439 985.5540 987.3365 993.3724 1043.8951 1058.1150 1075.5924 1100.3201 1112.0038 1151.2660 1155.3838 1168.1806 1170.5718 1224.9154 1229.9734 1236.2322 1262.2439 1283.5252 1352.3483 1361.1202 1403.7397 1434.8564 1454.3185 1467.3400 1467.5481 1470.1009 1477.8945 1492.3916 1573.6925 1602.4992 1647.9546 2885.6758 2959.8271 3014.8921 3047.4184 3069.6418 3104.8428 3125.7860 3143.4266 3144.3308 3165.1619 3170.7810 3345.4961 3420.5744 3601.0056 4.1532 2.6339 3.3665 2.6613 3.6165 2.7090 4.1140 3.8187 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