Gaussian 09 GINC-KIMIK2026 CBGUSER 000022171 EM64L-G09RevD.01 25-Apr-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 194.18879999999996 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-703.inp" -scrdir="/scratch/" chk=000022171.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 5 9 8 30 4 7 18 5 6 15 16 17 19 20 21 8 22 23 24 25 10 11 12 26 13 27 14 28 14 29 31 1.8198 1.7886 1.4216 0.9724 1.4667 1.453 1.0198 1.5339 1.5291 1.0965 1.0958 1.0964 1.0941 1.0964 1.0948 1.5203 1.0974 1.0945 1.0949 1.0951 1.3918 1.3919 1.3948 1.0868 1.3947 1.0871 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 4 4 7 3 3 3 5 5 6 1 1 1 4 4 16 4 4 4 19 19 20 3 3 3 8 8 22 2 2 2 7 7 24 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 30 7 18 18 5 6 15 6 15 15 4 16 17 16 17 17 19 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 31 31 101.3011 107.5927 110.5949 109.6676 109.6988 108.4175 108.2557 108.5095 113.166 109.3185 109.0698 112.7397 108.9119 107.0755 110.902 110.2002 106.7652 112.1334 111.7753 112.4267 106.8344 104.5704 108.6917 110.6808 111.1352 112.8485 109.3408 105.6509 106.9521 108.7486 107.9961 108.483 111.284 111.8268 108.3919 119.779 119.7821 120.4389 119.7874 121.5003 118.7103 119.7729 121.1964 119.0307 119.9972 120.0212 119.9814 120.0082 120.0128 119.979 119.9954 120.0064 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 30 30 30 7 7 7 18 18 18 4 4 4 18 18 18 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 29 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 9 9 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 16 17 10 11 7 24 25 5 6 15 5 6 15 8 22 23 8 22 23 1 16 17 1 16 17 1 16 17 19 20 21 19 20 21 19 20 21 2 24 25 2 24 25 2 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 31 13 31 12 31 12 31 -59.9991 63.5402 178.6409 -60.0027 119.984 61.3957 -177.7197 -60.4376 -177.3219 59.5542 -58.6901 -56.2105 -179.3344 62.4213 179.8523 58.1535 -61.9858 58.7594 -62.9394 176.9214 179.3746 56.9457 -61.0575 -60.5187 177.0525 59.0493 61.256 -61.1729 -179.1761 169.1301 49.1865 -73.375 48.931 -71.0126 166.4259 -72.9831 167.0733 44.5118 179.2617 60.4211 -60.9639 -57.9899 -176.8305 61.7845 56.797 -62.0436 176.5715 179.9971 -0.5307 0.0106 179.4828 -179.9887 -0.0723 -0.0021 179.9143 -0.006 179.8793 -179.4928 0.3924 -0.0109 179.9786 -179.9291 0.0604 -0.007 179.9834 -179.8923 0.0981 0.0155 -179.975 -179.974 0.0355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36929 LenC2= 6817 LenP2D= 22100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.98D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00341 0.00345 0.00466 0.00542 0.00736 0.00839 0.01065 0.01898 0.01997 0.02154 0.02157 0.02157 0.02159 0.02171 0.02179 0.02189 0.02217 0.04421 0.04541 0.04792 0.05088 0.05205 0.05288 0.05516 0.05660 0.05742 0.05906 0.06007 0.08851 0.11504 0.11756 0.12047 0.12554 0.13836 0.14047 0.14979 0.15864 0.15905 0.15999 0.16000 0.16004 0.16029 0.16065 0.16181 0.17106 0.18572 0.20159 0.20957 0.21677 0.22004 0.22130 0.22334 0.23097 0.23814 0.24469 0.25517 0.27076 0.29926 0.30335 0.30836 0.33962 0.34045 0.34111 0.34134 0.34200 0.34231 0.34275 0.34370 0.34430 0.34700 0.35157 0.35256 0.35271 0.35277 0.35325 0.37430 0.38671 0.42303 0.42665 0.43187 0.44415 0.46430 0.46729 0.47079 0.48134 0.52963 RFO step: Lambda=-1.57628398D-08. 1 2 0.00063944 0.00000020 0.00000013 0.00000006 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 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 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 3.58802 3.49268 2.77651 1.87261 2.81579 2.79137 1.94883 2.91957 2.91191 2.11463 2.08805 2.08497 2.08673 2.08913 2.08621 2.91187 2.12310 2.08499 2.08015 2.10512 2.67573 2.67449 2.67117 2.07094 2.67373 2.06916 2.67459 2.07084 2.67226 2.07066 2.07041 1.74945 1.90069 2.04614 1.92482 1.93181 1.85532 1.94137 1.94895 1.94199 1.88547 1.89044 1.98138 1.87004 1.83898 1.94170 1.93281 1.89383 1.91142 1.91971 1.95376 1.90310 1.88022 1.89462 1.91620 1.97376 1.91012 1.90361 1.89057 1.86737 1.95468 1.83533 1.93387 1.92164 1.92374 1.89182 2.10898 2.07813 2.09494 2.09231 2.09301 2.09763 2.09204 2.08678 2.10436 2.09863 2.08792 2.09647 2.09861 2.08760 2.09694 2.08962 2.09646 2.09709 -1.28839 0.86238 2.87690 -1.10598 2.08655 1.04047 3.12731 -1.11538 3.12091 1.00434 -1.10991 -0.93066 -3.04723 1.12171 -3.12938 1.02342 -1.05645 0.92556 -1.20482 2.99849 2.95000 0.83903 -1.26869 -1.21702 2.95520 0.84748 0.85591 -1.25505 2.92041 2.97054 0.87933 -1.22851 0.90548 -1.18573 2.98961 -1.16447 3.02750 0.91966 3.13760 1.10216 -0.98404 -0.97394 -3.00938 1.18760 1.05266 -0.98278 -3.06899 -3.10759 0.01070 -0.01743 3.10086 3.09213 -0.05306 0.00106 3.13905 0.01912 3.14118 -3.09910 0.02296 0.01373 -3.13667 -3.12423 0.00856 -0.00440 3.13052 -3.12636 0.00856 -0.01207 3.13620 3.13838 0.00346 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00004 0.00001 0.00001 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0.00011 -0.00006 -0.00005 -0.00007 0.00009 0.00008 0.00009 0.00031 0.00031 0.00031 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00010 -0.00007 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00019 -0.00009 -0.00011 -0.00012 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00006 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00008 0.00003 0.00005 -0.00002 0.00002 0.00009 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00003 -0.00005 -0.00009 0.00003 -0.00003 0.00003 -0.00006 0.00005 -0.00002 0.00001 -0.00003 -0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00001 0.00001 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-0.00002 -0.00002 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00012 -0.00003 -0.00013 -0.00015 -0.00010 0.00007 -0.00002 -0.00002 -0.00010 0.00005 0.00002 -0.00007 0.00003 -0.00001 0.00005 0.00002 -0.00002 -0.00003 -0.00005 0.00005 0.00004 -0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00005 0.00002 0.00004 0.00006 0.00002 -0.00006 -0.00004 -0.00001 0.00003 -0.00010 0.00002 0.00009 -0.00005 -0.00002 0.00008 -0.00005 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00018 -0.00014 -0.00015 -0.00052 -0.00062 -0.00057 -0.00058 -0.00056 0.00021 0.00029 0.00030 -0.00018 -0.00010 -0.00009 0.00035 0.00034 0.00034 0.00076 0.00076 0.00076 0.00006 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 0.00009 0.00006 0.00005 0.00005 0.00002 0.00001 0.00013 0.00010 0.00009 -0.00005 -0.00005 0.00005 0.00004 0.00006 0.00010 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 3.58799 3.49279 2.77656 1.87261 2.81592 2.79149 1.94886 2.91962 2.91189 2.11460 2.08805 2.08497 2.08673 2.08911 2.08621 2.91184 2.12306 2.08497 2.08014 2.10510 2.67571 2.67446 2.67117 2.07092 2.67374 2.06915 2.67459 2.07084 2.67224 2.07066 2.07040 1.74933 1.90067 2.04601 1.92468 1.93171 1.85539 1.94135 1.94893 1.94190 1.88552 1.89046 1.98131 1.87007 1.83897 1.94176 1.93282 1.89381 1.91140 1.91966 1.95381 1.90313 1.88020 1.89463 1.91617 1.97372 1.91009 1.90365 1.89060 1.86741 1.95475 1.83535 1.93381 1.92160 1.92373 1.89185 2.10888 2.07815 2.09503 2.09226 2.09298 2.09770 2.09199 2.08678 2.10441 2.09862 2.08794 2.09646 2.09860 2.08761 2.09694 2.08965 2.09642 2.09709 -1.28858 0.86224 2.87675 -1.10651 2.08593 1.03990 3.12673 -1.11594 3.12111 1.00463 -1.10961 -0.93084 -3.04733 1.12162 -3.12903 1.02377 -1.05611 0.92632 -1.20406 2.99925 2.95005 0.83906 -1.26868 -1.21700 2.95519 0.84745 0.85593 -1.25507 2.92038 2.97052 0.87932 -1.22854 0.90545 -1.18576 2.98958 -1.16451 3.02746 0.91961 3.13769 1.10222 -0.98399 -0.97390 -3.00937 1.18760 1.05279 -0.98268 -3.06890 -3.10764 0.01064 -0.01738 3.10090 3.09219 -0.05296 0.00103 3.13906 0.01909 3.14118 -3.09913 0.02296 0.01373 -3.13664 -3.12426 0.00855 -0.00439 3.13053 -3.12639 0.00853 -0.01206 3.13621 3.13837 0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.002801 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.847633e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 5 9 8 30 4 7 18 5 6 15 16 17 19 20 21 8 22 23 24 25 10 11 12 26 13 27 14 28 14 29 31 1.8987 1.8482 1.4693 0.9909 1.4901 1.4771 1.0313 1.545 1.5409 1.119 1.105 1.1033 1.1043 1.1055 1.104 1.5409 1.1235 1.1033 1.1008 1.114 1.4159 1.4153 1.4135 1.0959 1.4149 1.095 1.4153 1.0958 1.4141 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 4 4 7 3 3 3 5 5 6 1 1 1 4 4 16 4 4 4 19 19 20 3 3 3 8 8 22 2 2 2 7 7 24 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 30 7 18 18 5 6 15 6 15 15 4 16 17 16 17 17 19 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 10 11 11 12 26 26 13 27 27 14 28 28 14 29 29 13 31 31 100.2361 108.9017 117.2352 110.2841 110.6845 106.3023 111.2324 111.6669 111.268 108.0294 108.3142 113.525 107.1453 105.366 111.2515 110.7416 108.5086 109.5165 109.9912 111.9423 109.0395 107.7285 108.5538 109.7904 113.0881 109.4419 109.0685 108.3219 106.9923 111.9951 105.1566 110.8024 110.1018 110.222 108.3932 120.8357 119.0683 120.0315 119.8808 119.9206 120.1851 119.8648 119.5639 120.571 120.2425 119.6291 120.1189 120.2417 119.6107 120.1457 119.7262 120.118 120.1547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 30 30 30 7 7 7 18 18 18 4 4 4 18 18 18 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 22 22 22 23 23 23 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 10 10 28 28 11 11 29 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 9 9 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 16 17 10 11 7 24 25 5 6 15 5 6 15 8 22 23 8 22 23 1 16 17 1 16 17 1 16 17 19 20 21 19 20 21 19 20 21 2 24 25 2 24 25 2 24 25 12 26 12 26 13 27 13 27 14 28 14 28 14 29 14 29 13 31 13 31 12 31 12 -73.8195 49.4107 164.8343 -63.3682 119.5507 59.6147 179.1818 -63.9065 178.8147 57.5444 -63.5931 -53.3231 -174.5935 64.269 -179.3005 58.6379 -60.53 53.0305 -69.0311 171.8009 169.0224 48.073 -72.6904 -69.7301 169.3205 48.5571 49.0401 -71.9094 167.3273 170.1994 50.3818 -70.3885 51.8801 -67.9376 171.2922 -66.7192 173.4632 52.6929 179.7713 63.1492 -56.3816 -55.8028 -172.425 68.0442 60.313 -56.3091 -175.8399 -178.0518 0.6129 -0.9987 177.666 177.1659 -3.0403 0.0608 179.8546 1.0957 179.9765 -177.5655 1.3154 0.7866 -179.7177 -179.0051 0.4906 -0.2521 179.3658 -179.1274 0.4905 -0.6913 179.691 179.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.18879999999996 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.588290 0.000000 4.088705 3.677165 0.000000 2.796842 4.792273 1.466661 0.000000 1.819799 6.085092 2.434197 1.533858 0.000000 3.244970 5.006952 2.427833 1.529116 2.556617 0.000000 5.196468 2.391959 1.453025 2.400340 3.739756 2.827162 0.000000 6.506280 1.421570 2.445993 3.754031 4.878166 4.217374 1.520299 0.000000 1.788592 7.631866 4.505497 3.198669 2.790413 3.863965 5.339455 6.711098 0.000000 2.758405 7.758305 4.738882 3.724792 3.245558 4.769332 5.593792 6.802432 1.391782 0.000000 2.758517 7.947022 5.220722 3.846666 3.852862 4.106200 5.765234 7.227789 1.391865 2.416022 0.000000 4.058664 8.190025 5.623050 4.703362 4.515738 5.705039 6.231671 7.399469 2.410692 1.394834 2.789877 0.000000 4.058564 8.368773 6.034462 4.800207 4.969981 5.163267 6.385761 7.792064 2.410510 2.789568 1.394746 2.416001 0.000000 4.572176 8.485308 6.212773 5.167823 5.241765 5.874092 6.601406 7.872421 2.783584 2.415851 2.416119 1.394789 1.395033 0.000000 2.996245 4.900727 2.091547 1.096527 2.160535 2.153183 2.621263 4.031326 2.735486 3.122745 3.225618 3.867137 3.950402 4.228764 0.000000 2.409404 6.243903 2.670930 2.180125 1.095838 3.504486 4.019618 4.972792 2.984734 2.941762 4.231875 4.176406 5.166734 5.144265 2.515994 0.000000 2.384419 6.292988 2.693292 2.171678 1.096391 2.804877 4.058524 5.021803 3.749834 4.258028 4.776248 5.570570 5.975842 6.310472 3.071696 1.759563 0.000000 4.314194 3.945369 1.019783 2.048860 2.598129 3.325462 2.037198 2.640913 4.575271 4.506635 5.449371 5.337375 6.153911 6.104819 2.394931 2.392855 2.953328 0.000000 2.771767 6.057243 3.391661 2.189948 2.759276 1.094089 3.877938 5.300956 3.455842 4.598782 3.517942 5.553443 4.697416 5.594656 2.602783 3.794446 3.045344 4.189739 0.000000 3.782732 5.046596 2.619199 2.187246 2.922105 1.096366 3.070878 4.206879 4.739015 5.628067 5.087827 6.663298 6.213501 6.918603 3.070875 3.885933 2.743628 3.578141 1.758928 0.000000 4.135087 4.532135 2.819147 2.194129 3.505840 1.094828 2.636802 4.037624 4.407396 5.275323 4.377717 6.001047 5.229274 5.980956 2.432211 4.346330 3.854032 3.737722 1.731577 1.780456 0.000000 5.312121 2.623972 2.113152 2.653499 4.052295 3.205249 1.097386 2.149567 5.081958 5.226350 5.369634 5.640700 5.773453 5.901477 2.396854 4.233584 4.616604 2.425321 4.118160 3.749419 2.828698 0.000000 5.402040 2.555998 2.131690 2.707801 4.127177 2.494329 1.094454 2.099261 5.662781 6.148450 5.908047 6.813377 6.596998 7.020105 3.034624 4.646271 4.335669 2.968003 3.532881 2.599452 2.042200 1.761381 0.000000 6.734625 2.044879 2.725607 4.088170 5.045846 4.394721 2.172253 1.094935 7.206505 7.383325 7.796332 8.124752 8.501584 8.654179 4.611851 5.207760 4.948425 3.017008 5.483523 4.105516 4.351065 3.070266 2.457813 0.000000 6.720997 2.051141 2.737980 4.098366 5.034096 4.881796 2.179124 1.095105 6.816006 6.684645 7.454489 7.214912 7.933234 7.821888 4.264725 4.886146 5.242826 2.501484 5.932116 4.958327 4.813517 2.521609 3.037022 1.776172 0.000000 2.915908 7.796409 4.627447 3.831680 3.062811 5.065784 5.656660 6.713023 2.167680 1.086795 3.409352 2.140818 3.876144 3.391861 3.435659 2.439221 3.961590 4.221697 5.022830 5.784783 5.697266 5.415536 6.326405 7.215160 6.476878 0.000000 2.910676 8.118625 5.466564 4.030888 4.125880 3.878874 5.945784 7.455198 2.164816 3.407631 1.087063 3.876827 2.144425 3.394615 3.591809 4.736754 4.897575 5.873664 3.077084 4.796089 4.106773 5.650528 5.891167 7.943453 7.827022 4.319675 0.000000 4.912667 8.534787 6.127291 5.403212 5.173873 6.547997 6.726269 7.743739 3.395548 2.154264 3.875913 1.086037 3.400087 2.153800 4.576760 4.634461 6.200742 5.678347 6.499794 7.471991 6.840742 6.099913 7.425414 8.502005 7.410969 2.460319 4.962852 0.000000 4.912645 8.835980 6.786541 5.551623 5.867420 5.691451 6.977024 8.399145 3.395415 3.875648 2.154130 3.400072 1.086080 2.154029 4.700360 6.158635 6.838564 6.993950 5.160763 6.746629 5.600550 6.315243 7.067801 9.132337 8.616715 4.962204 2.465545 4.296777 0.000000 7.613228 0.972413 3.892404 4.861273 6.206561 5.177524 2.551896 1.949892 7.428079 7.472384 7.662021 7.748081 7.930890 7.972780 4.749112 6.305451 6.574282 4.064699 6.172233 5.413680 4.617597 2.355419 2.842681 2.844402 2.289652 7.580946 7.902131 8.049070 8.357827 0.000000 5.658241 9.031885 7.067091 6.110557 6.273941 6.807836 7.325574 8.531713 3.869649 3.400112 3.400258 2.154089 2.154221 1.086065 5.113167 6.125111 7.353715 6.917241 6.561728 7.873070 6.808402 6.522685 7.759155 9.384070 8.434107 4.285264 4.288710 2.480640 2.480731 8.428873 0.000000 0.9096883 0.2814359 0.2469471 -9.92911 -9.92087 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74100 1.22741 0.97712 1.00806 1.06772 0.86043 1.79257 1.79508 1.80993 0.21176 0.21157 0.20889 0.62688 0.65685 0.85009 0.40313 0.45760 0.84918 1.13229 0.85956 0.94458 0.89148 1.18832 1.02587 1.25233 0.43553 0.22782 0.46011 1.15938 0.83089 0.83703 0.78594 0.99415 1.12607 0.93086 0.18021 0.32953 0.09831 1.17435 0.81411 0.73467 0.51834 0.82055 0.91269 0.86624 0.00086 0.10021 0.03386 1.17428 0.81408 0.71607 0.81477 0.83134 0.93186 0.91106 0.16503 0.25485 0.20388 1.17420 0.81428 0.72567 0.67940 0.93587 0.91883 0.87747 0.24080 0.21501 0.15180 1.17426 0.81419 0.73520 0.60959 0.87920 0.87403 0.91521 0.06720 0.14873 0.17564 1.17434 0.81418 0.74470 0.59574 0.87522 0.87095 0.86980 0.12328 0.17777 0.10982 1.17435 0.81398 0.74412 0.59318 0.82434 0.84726 0.94246 0.21253 0.01951 0.00917 1.17435 0.81404 0.75490 0.49943 0.80092 0.89731 0.93532 0.17493 0.01106 0.16175 1.17437 0.81404 0.75653 0.50728 0.79995 0.89649 0.93260 0.16348 0.07978 0.14540 1.17439 0.81412 0.75709 0.50465 0.79068 0.89622 0.93742 0.18380 0.07855 0.09497 1.17439 0.81413 0.75793 0.49849 0.79047 0.89303 0.93987 0.20325 0.03368 0.11036 1.17438 0.81415 0.75631 0.51477 0.79740 0.91206 0.91608 0.22344 0.16317 -0.03051 0.52323 0.25130 0.51588 0.23465 0.50902 0.19853 0.51476 0.25318 0.51126 0.25036 0.51047 0.25455 0.51706 0.25766 0.52261 0.30869 0.51873 0.22766 0.51809 0.24148 0.52395 0.30143 0.51937 0.23075 0.51751 0.22532 0.52027 0.24434 0.51991 0.24325 0.50050 0.16562 0.52005 0.24398 -1.6914 -2.8188 -1.0092 3.4387 -114.0836 -91.2032 -85.4968 7.0960 -5.4489 1.7206 -17.1557 5.7246 11.4311 7.0960 -5.4489 1.7206 -128.5918 -79.2894 -3.3644 7.9186 -18.5796 -11.1937 -10.6026 -20.0922 0.8461 3.6013 -5296.0445 -1127.1494 -506.8882 333.9578 -148.8556 69.8090 -4.4701 -18.6442 4.3547 -870.1057 -773.9697 -283.0509 32.8133 0.1164 35.3704 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 0 194.18879999999996 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.879581 0.000000 4.167583 3.780142 0.000000 2.886824 5.022873 1.490054 0.000000 1.898698 6.208168 2.428913 1.544972 0.000000 3.398578 5.365165 2.501542 1.540915 2.547242 0.000000 5.405507 2.495786 1.477127 2.533124 3.817937 3.030508 0.000000 6.632694 1.469265 2.469322 3.858161 4.876224 4.429745 1.540896 0.000000 1.848245 8.048566 4.602638 3.459209 2.875464 4.360599 5.679478 6.885688 0.000000 2.846704 8.225090 4.906759 4.113560 3.377750 5.313874 6.033347 7.010107 1.415937 0.000000 2.821489 8.461629 5.326991 4.095043 3.944232 4.738019 6.143389 7.469177 1.415280 2.452295 0.000000 4.161504 8.774754 5.828718 5.151514 4.664220 6.382658 6.766359 7.678469 2.448912 1.413523 2.828545 0.000000 4.145077 9.014188 6.199584 5.148663 5.095728 5.923786 6.880672 8.115311 2.449317 2.828469 1.414877 2.446970 0.000000 4.679221 9.158454 6.419765 5.602350 5.392758 6.650519 7.163925 8.209108 2.831887 2.452848 2.452941 1.415332 1.414097 0.000000 2.958451 5.287804 2.168799 1.119015 2.170094 2.170314 2.871207 4.265275 2.940087 3.639217 3.302597 4.468650 4.213463 4.719226 0.000000 2.462299 6.247841 2.593245 2.201223 1.104950 3.507267 4.027333 4.851356 2.905369 2.908532 4.140708 4.135728 5.083663 5.083207 2.600892 0.000000 2.435690 6.433867 2.788024 2.193545 1.103321 2.718200 4.166259 5.077625 3.810921 4.299599 4.899011 5.643167 6.117157 6.431703 3.089824 1.792273 0.000000 4.314943 4.017354 1.031277 2.085483 2.573939 3.398840 2.078841 2.633402 4.482314 4.483988 5.327807 5.314161 6.055153 6.047601 2.500922 2.280876 3.059717 0.000000 2.897428 6.445732 3.443995 2.175015 2.721784 1.104250 4.085589 5.512891 4.011800 5.165545 4.266094 6.265652 5.557337 6.435756 2.540070 3.785261 2.902366 4.224834 0.000000 3.929756 5.347321 2.685575 2.182055 2.859253 1.105518 3.229203 4.384310 5.155514 6.019527 5.695288 7.182102 6.923299 7.583069 3.091275 3.799761 2.595114 3.627366 1.799448 0.000000 4.306597 4.956390 2.870244 2.205565 3.515045 1.103976 2.842169 4.293165 4.999856 5.969526 5.129451 6.884156 6.184498 6.983241 2.484316 4.374652 3.784974 3.816625 1.783412 1.793774 0.000000 5.602501 2.720334 2.178465 2.855898 4.245194 3.430811 1.123494 2.183519 5.546524 5.894551 5.796689 6.427452 6.355793 6.648220 2.742376 4.403815 4.818973 2.548077 4.360282 3.921252 3.035872 0.000000 5.642458 2.735599 2.117585 2.804207 4.169138 2.692653 1.103328 2.158836 6.145269 6.700208 6.516653 7.514175 7.367066 7.824823 3.259169 4.622828 4.354515 2.979675 3.766575 2.736367 2.276612 1.789997 0.000000 6.822014 2.053327 2.748765 4.153466 4.984770 4.567185 2.179899 1.100768 7.328408 7.474021 8.033611 8.280279 8.802872 8.913834 4.796725 5.007104 4.944357 2.998584 5.656182 4.251841 4.563908 3.098258 2.469701 0.000000 6.700068 2.135944 2.702136 4.126961 4.938357 5.018402 2.191343 1.113982 6.754440 6.655162 7.417022 7.216419 7.939278 7.842962 4.424135 4.663750 5.238181 2.418101 6.046513 5.063138 5.009920 2.578377 3.088567 1.796242 0.000000 2.978904 8.201754 4.807490 4.208779 3.190992 5.485470 6.071369 6.888379 2.180334 1.095894 3.444240 2.181001 3.923884 3.446041 3.999784 2.478661 3.944223 4.275959 5.430409 6.018779 6.260284 6.104688 6.779866 7.229281 6.465699 0.000000 2.930256 8.577904 5.509868 4.143828 4.166104 4.420982 6.225407 7.658572 2.175115 3.441295 1.094952 3.923433 2.185562 3.447907 3.406488 4.621728 5.014498 5.709209 3.774777 5.401626 4.724444 5.895875 6.416240 8.188705 7.761977 4.344169 0.000000 5.021437 9.137309 6.362226 5.885836 5.333702 7.221000 7.298127 8.035087 3.439896 2.174974 3.924352 1.095840 3.441509 2.181875 5.273451 4.624034 6.258199 5.702534 7.191775 7.956884 7.739311 6.976810 8.139308 8.630548 7.437336 2.506400 5.019242 0.000000 4.996735 9.533042 6.950572 5.875375 5.991035 6.482980 7.477169 8.756429 3.439971 3.924198 2.175914 3.441835 1.095746 2.180973 4.878894 6.072527 7.002260 6.884888 6.064742 7.532668 6.599210 6.849694 7.888192 9.497529 8.639582 5.019529 2.513221 4.350025 0.000000 7.967239 0.990941 4.029978 5.142708 6.411871 5.559649 2.677629 2.020891 7.927743 8.089080 8.210194 8.498466 8.632228 8.765780 5.195132 6.423187 6.791380 4.199110 6.589446 5.729774 5.051702 2.473588 3.030076 2.884119 2.425429 8.173662 8.344390 8.860259 9.077123 0.000000 5.774706 9.777008 7.299015 6.573479 6.437452 7.635239 7.938235 8.912784 3.927499 3.445318 3.445882 2.181677 2.180958 1.095612 5.643961 6.072528 7.487203 6.874762 7.451631 8.589487 7.891520 7.329060 8.638542 9.681845 8.483969 4.350975 4.354564 2.514993 2.514749 9.304618 0.000000 0.8843935 0.2523644 0.2219656 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 7503 NPrTT= 36929 LenC2= 6710 LenP2D= 21551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.13D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -956.225655928414 -956.302603660032 -0.076947731618 -956.518309532287 -0.215705872255 -956.521235093972 -0.002925561685 -956.527782473311 -0.006547379339 -956.528398597484 -0.000616124173 -956.528433307540 -0.000034710057 -956.528437235770 -0.000003928230 -956.528526672587 -0.000089436817 -956.528526940705 -0.000000268118 -956.528526898992 0.000000041713 -956.528526985946 -0.000000086954 -956.528526987009 -0.000000001064 -956.528526987244 -0.000000000235 -956.528526987263 -0.000000000019 -956.528526987265 -0.000000000002 -956.528526987 16 9.536013123831e+02 -4.206334612586e+03 1.316172862536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65435787e-01 -1.10898515e+00 -3.97033760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 8 7 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 -0.015188172 0.033001562 0.008956955 0.028545445 -0.007788800 0.016085956 0.003698716 0.009038533 0.000811487 0.002832190 0.012088011 0.002692821 0.015531993 -0.006395708 -0.004019491 -0.007692050 0.004022798 0.010004321 0.015829964 0.002807487 -0.007038409 -0.006776675 0.006920853 -0.008643613 0.004873860 0.002638886 -0.002665070 -0.000414309 -0.004439221 -0.014166893 -0.002458741 0.002944740 0.014972599 -0.000556361 -0.006126969 -0.009024993 -0.005431338 -0.004628506 0.008207113 -0.006124852 -0.012971435 0.001600275 -0.012708367 -0.008273328 0.003765231 0.000334040 -0.004117513 -0.006127350 0.001515723 0.004863541 0.001800927 0.000498803 -0.001925346 -0.011455370 -0.008211983 0.003043494 -0.001274391 0.005399208 0.002508678 -0.003282741 0.003583534 -0.004412512 0.001838958 -0.006636300 -0.015544401 0.003985939 -0.001536317 0.005050779 0.002404157 0.001941076 0.003092319 0.001651869 -0.004520720 0.001141578 -0.014148141 0.002128116 0.004921118 -0.004164298 0.002794649 0.004907844 0.002944305 -0.000969052 -0.003194598 -0.005765086 -0.001865200 -0.001954735 0.005888003 -0.005431061 -0.015205023 0.003837436 -0.002985820 -0.006014124 0.000327494 0.033001562 0.008279611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.546316329273 -956.546333899951 -0.000017570678 -956.546333900154 -0.000000000203 -956.546333977418 -0.000000077264 -956.546333989446 -0.000000012028 -956.546333991681 -0.000000002235 -956.546333991745 -0.000000000064 -956.546333991750 -0.000000000005 -956.546333992 8 9.525489961464e+02 -4.144772035182e+03 1.286074856043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74105 1.22734 0.97798 1.00772 1.07267 0.87376 1.79096 1.79427 1.80997 0.21229 0.21193 0.20917 0.60132 0.64169 0.84656 0.41535 0.50257 0.88254 1.13238 0.85948 0.94877 0.90699 1.11947 1.06980 1.24114 0.42105 0.28638 0.45209 1.15937 0.83100 0.83082 0.78341 0.97756 1.11201 0.94959 0.17263 0.33012 0.16745 1.17442 0.81417 0.73545 0.52010 0.82330 0.88766 0.85705 0.01977 0.11483 0.02656 1.17440 0.81406 0.71854 0.81177 0.79727 0.92857 0.89407 0.16314 0.25301 0.19051 1.17424 0.81432 0.72565 0.68414 0.92407 0.89907 0.88949 0.21586 0.19538 0.17420 1.17434 0.81428 0.73439 0.61526 0.84902 0.89253 0.89053 0.07902 0.17693 0.13948 1.17443 0.81421 0.74378 0.61232 0.82498 0.88328 0.86824 0.11328 0.18705 0.10755 1.17446 0.81404 0.74430 0.60603 0.81177 0.81755 0.92922 0.18976 0.06140 0.00281 1.17441 0.81409 0.75550 0.51873 0.80023 0.88128 0.92477 0.18442 0.03809 0.13731 1.17442 0.81408 0.75651 0.53095 0.80007 0.87310 0.92909 0.15360 0.07559 0.16288 1.17443 0.81415 0.75698 0.51804 0.79408 0.87426 0.93250 0.17457 0.07678 0.10520 1.17443 0.81417 0.75776 0.51229 0.79632 0.87310 0.93062 0.19515 0.06642 0.08903 1.17442 0.81419 0.75631 0.52760 0.80229 0.89266 0.90627 0.21861 0.17056 -0.02802 0.51353 0.26776 0.51184 0.23953 0.50770 0.22015 0.50751 0.25481 0.50682 0.26094 0.50766 0.26968 0.51283 0.26765 0.51166 0.32157 0.51570 0.24191 0.51525 0.24548 0.51484 0.31309 0.51457 0.23990 0.51366 0.23139 0.51552 0.25477 0.51537 0.25392 0.49081 0.17737 0.51543 0.25311 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 S O N 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 0.180858 -0.437546 -0.313962 0.026700 -0.745345 -0.696435 -0.365789 -0.329107 -0.151337 -0.228833 -0.270294 -0.220990 -0.209290 -0.234906 0.218710 0.248630 0.272146 0.237681 0.232237 0.222659 0.219527 0.166773 0.242387 0.239271 0.172070 0.245532 0.254951 0.229712 0.230716 0.331819 0.231457 0.00000 -7.01432339e-01 -1.07827188e+00 -9.65912455e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7829 -2.7407 -0.2455 3.2788 -114.8537 -90.4296 -85.7995 7.2482 -0.0357 0.0742 -17.8261 6.5980 11.2281 7.2482 -0.0357 0.0742 -150.1444 -68.4459 -4.6764 13.9616 -25.5534 11.4816 -7.9120 -20.1723 2.8721 -5.8843 -6076.7354 -1155.9480 -524.8066 316.7955 -45.4805 24.3501 -75.0386 -35.4489 -58.6169 -918.8328 -845.8010 -290.0217 -44.4240 11.8838 20.9617 0 -956.546334 4.767E-9 1.358E-5 -13.2532691,4.9054458,8.3478233,5.3888249,-0.0265072,0.0551936 C01 [X(C11H17N1O1S1)] -0.7014323 -1.0782719 -0.0965912 @ -0.000005816 0.000017557 -0.000001835 0.000013929 -0.000019903 0.000016965 0.000006556 0.000038198 -0.000028195 -0.000022381 -0.000016206 0.000013160 0.000011312 -0.000010009 -0.000012634 -0.000004060 0.000016011 -0.000016057 0.000030068 -0.000039097 0.000039709 -0.000021237 0.000026516 0.000003311 -0.000023369 -0.000040840 -0.000009182 0.000015927 0.000014681 -0.000007992 0.000011699 0.000013272 -0.000002305 -0.000002134 -0.000014557 -0.000001282 -0.000004169 -0.000008309 -0.000003754 0.000008769 0.000004276 0.000000090 0.000008008 0.000009389 0.000000575 0.000000713 0.000002016 -0.000005814 -0.000008494 0.000000081 -0.000008736 -0.000008810 -0.000016917 0.000002582 -0.000005947 0.000002784 -0.000001963 -0.000009047 -0.000000206 -0.000004674 -0.000006558 0.000010022 0.000004644 0.000002261 0.000018837 -0.000003303 -0.000006088 0.000002980 -0.000001349 -0.000001045 -0.000000647 0.000012073 0.000010583 0.000001092 0.000014948 0.000002901 -0.000011351 0.000000758 -0.000006307 0.000001692 -0.000010438 0.000004882 -0.000013157 0.000001744 -0.000000946 0.000000130 -0.000005226 0.000004713 0.000016847 0.000015785 0.000004088 -0.000005181 -0.000001606 194.18879999999996 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000022171 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.18879999999996 0 1 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1331.inp" -scrdir="/scratch/" chk=000022171-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 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 31.9720718 15.9949146 14.0030740 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 0 0 2 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 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| 0.000288 0.000069 0.073332 0.031066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.877025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.6018647059 182 416 182 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.18879999999996 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.879580 0.000000 4.167583 3.780142 0.000000 2.886823 5.022873 1.490054 0.000000 1.898698 6.208168 2.428914 1.544972 0.000000 3.398577 5.365165 2.501541 1.540914 2.547241 0.000000 5.405507 2.495786 1.477127 2.533124 3.817937 3.030507 0.000000 6.632694 1.469265 2.469322 3.858161 4.876224 4.429745 1.540897 0.000000 1.848246 8.048566 4.602638 3.459209 2.875464 4.360599 5.679478 6.885689 0.000000 2.846704 8.225090 4.906759 4.113560 3.377750 5.313873 6.033346 7.010107 1.415937 0.000000 2.821489 8.461629 5.326991 4.095043 3.944231 4.738018 6.143388 7.469177 1.415280 2.452296 0.000000 4.161504 8.774754 5.828719 5.151513 4.664220 6.382657 6.766359 7.678469 2.448912 1.413523 2.828545 0.000000 4.145077 9.014188 6.199584 5.148662 5.095727 5.923785 6.880671 8.115310 2.449317 2.828470 1.414877 2.446970 0.000000 4.679222 9.158453 6.419766 5.602350 5.392757 6.650518 7.163925 8.209107 2.831887 2.452848 2.452942 1.415331 1.414097 0.000000 2.958450 5.287804 2.168800 1.119015 2.170094 2.170314 2.871208 4.265275 2.940087 3.639217 3.302597 4.468650 4.213462 4.719225 0.000000 2.462299 6.247842 2.593246 2.201224 1.104950 3.507267 4.027334 4.851357 2.905369 2.908532 4.140708 4.135728 5.083662 5.083206 2.600892 0.000000 2.435690 6.433866 2.788024 2.193544 1.103321 2.718200 4.166259 5.077625 3.810921 4.299599 4.899011 5.643167 6.117156 6.431703 3.089824 1.792273 0.000000 4.314942 4.017354 1.031278 2.085483 2.573939 3.398839 2.078841 2.633402 4.482314 4.483987 5.327807 5.314160 6.055152 6.047600 2.500922 2.280876 3.059717 0.000000 2.897427 6.445731 3.443995 2.175015 2.721785 1.104251 4.085589 5.512891 4.011800 5.165545 4.266094 6.265651 5.557336 6.435755 2.540070 3.785261 2.902366 4.224834 0.000000 3.929756 5.347321 2.685575 2.182055 2.859254 1.105518 3.229203 4.384310 5.155515 6.019527 5.695288 7.182102 6.923299 7.583069 3.091275 3.799762 2.595114 3.627367 1.799449 0.000000 4.306596 4.956390 2.870244 2.205565 3.515045 1.103976 2.842169 4.293166 4.999857 5.969526 5.129451 6.884155 6.184498 6.983240 2.484316 4.374652 3.784974 3.816625 1.783412 1.793774 0.000000 5.602501 2.720333 2.178464 2.855898 4.245194 3.430811 1.123493 2.183519 5.546525 5.894551 5.796689 6.427452 6.355793 6.648220 2.742376 4.403815 4.818973 2.548076 4.360281 3.921252 3.035873 0.000000 5.642457 2.735599 2.117585 2.804207 4.169138 2.692653 1.103328 2.158836 6.145270 6.700207 6.516653 7.514174 7.367066 7.824822 3.259169 4.622828 4.354515 2.979675 3.766574 2.736366 2.276612 1.789997 0.000000 6.822014 2.053327 2.748764 4.153466 4.984770 4.567185 2.179900 1.100768 7.328407 7.474021 8.033610 8.280279 8.802871 8.913834 4.796725 5.007104 4.944357 2.998584 5.656181 4.251841 4.563908 3.098258 2.469702 0.000000 6.700068 2.135944 2.702137 4.126962 4.938357 5.018402 2.191343 1.113981 6.754440 6.655162 7.417022 7.216419 7.939279 7.842962 4.424136 4.663750 5.238181 2.418101 6.046513 5.063138 5.009920 2.578378 3.088567 1.796242 0.000000 2.978904 8.201754 4.807491 4.208779 3.190991 5.485470 6.071369 6.888380 2.180333 1.095894 3.444239 2.181001 3.923883 3.446040 3.999784 2.478661 3.944223 4.275959 5.430408 6.018779 6.260284 6.104688 6.779866 7.229281 6.465700 0.000000 2.930256 8.577903 5.509868 4.143828 4.166104 4.420981 6.225406 7.658572 2.175115 3.441295 1.094951 3.923432 2.185562 3.447907 3.406487 4.621728 5.014497 5.709208 3.774777 5.401627 4.724444 5.895875 6.416240 8.188704 7.761977 4.344168 0.000000 5.021438 9.137310 6.362227 5.885835 5.333702 7.221000 7.298127 8.035087 3.439896 2.174974 3.924352 1.095840 3.441509 2.181875 5.273451 4.624034 6.258199 5.702534 7.191775 7.956885 7.739312 6.976810 8.139309 8.630548 7.437337 2.506400 5.019242 0.000000 4.996735 9.533041 6.950572 5.875374 5.991034 6.482979 7.477169 8.756429 3.439970 3.924198 2.175914 3.441834 1.095746 2.180972 4.878893 6.072527 7.002260 6.884887 6.064742 7.532669 6.599210 6.849694 7.888192 9.497528 8.639582 5.019528 2.513221 4.350024 0.000000 7.967239 0.990941 4.029978 5.142709 6.411872 5.559649 2.677629 2.020891 7.927743 8.089080 8.210195 8.498466 8.632228 8.765780 5.195133 6.423188 6.791380 4.199111 6.589446 5.729774 5.051703 2.473588 3.030076 2.884119 2.425430 8.173663 8.344390 8.860260 9.077123 0.000000 5.774706 9.777008 7.299016 6.573479 6.437451 7.635239 7.938235 8.912784 3.927499 3.445318 3.445883 2.181677 2.180958 1.095612 5.643961 6.072527 7.487203 6.874762 7.451631 8.589488 7.891520 7.329061 8.638542 9.681845 8.483970 4.350974 4.354564 2.514993 2.514749 9.304619 0.000000 C11H17NOS 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 0 194.18879999999996 AuxInfo=1/0/N:6,14,12,13,10,11,7,8,5,4,9,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:31SONCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s7;s1;s9;s9;s10;s11;s12s13;s4;s5;s5;s3;s6;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8843935 0.2523644 0.2219656 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= 7503 NPrTT= 36929 LenC2= 6710 LenP2D= 21551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.13D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -956.264557959064 -956.326448099542 -0.061890140478 -956.533337067635 -0.206888968093 -956.538016564997 -0.004679497363 -956.545459115388 -0.007442550391 -956.546325414733 -0.000866299345 -956.546365806021 -0.000040391288 -956.546370685297 -0.000004879276 -956.546344514767 0.000026170530 -956.546344673132 -0.000000158366 -956.546344647210 0.000000025922 -956.546344761047 -0.000000113836 -956.546344763424 -0.000000002377 -956.546344763601 -0.000000000177 -956.546344763627 -0.000000000026 -956.546344763640 -0.000000000013 -956.546344764 16 9.525488860968e+02 -4.144771826684e+03 1.286074731118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742825. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.97D+02 6.53D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 3.81D+01 1.23D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 1.70D-01 6.32D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 3.98D-05 6.28D-04. 50 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 3.09D-09 4.93D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 1.95D-13 4.04D-08. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 1.67D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.002 24.183 146.608 -9.703 0.223 130.507 226.730 53.325 268.723 -28.337 1.611 254.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.400S 2017-04-25T19:49:29.000+02:00 -88.08157 -18.75986 -13.98737 -9.94354 -9.94107 -9.93604 -9.92702 -9.92323 -9.91770 -9.91738 -9.91674 -9.91611 -9.91578 -9.88131 -7.68256 -5.70598 -5.70113 -5.69138 -0.92594 -0.83043 -0.78898 -0.73272 -0.69744 -0.68466 -0.65678 -0.64103 -0.59651 -0.55858 -0.55420 -0.53285 -0.51396 -0.46659 -0.46236 -0.43249 -0.41982 -0.41543 -0.41124 -0.40652 -0.40170 -0.38340 -0.36936 -0.35613 -0.34893 -0.33872 -0.33142 -0.32630 -0.31630 -0.31281 -0.30728 -0.30296 -0.28266 -0.27137 -0.23815 -0.23604 -0.22033 -0.19313 -0.17627 -0.05289 -0.04788 0.01415 0.02312 0.03879 0.06313 0.08246 0.09379 0.09872 0.10616 0.11351 0.12101 0.12553 0.12609 0.13072 0.13703 0.14386 0.14750 0.15884 0.16012 0.16169 0.18321 0.18845 0.19864 0.20325 0.20995 0.21277 0.21482 0.23184 0.24094 0.25795 0.26077 0.26735 0.27901 0.28010 0.29223 0.30254 0.31665 0.31915 0.33218 0.33491 0.34864 0.35348 0.35637 0.36114 0.36355 0.37347 0.37808 0.39078 0.40383 0.40504 0.40796 0.41212 0.42372 0.43993 0.44016 0.45287 0.46763 0.47647 0.48883 0.51189 0.53427 0.56455 0.59014 0.59181 0.60871 0.61233 0.62519 0.65356 0.66685 0.68680 0.72449 0.74522 0.75561 0.76846 0.80600 0.83986 0.84302 0.85193 0.89096 0.89924 0.91016 0.93691 0.95314 0.95736 0.97672 0.99553 1.00780 1.01540 1.02845 1.06941 1.08732 1.09929 1.10725 1.12121 1.13380 1.15393 1.17277 1.18331 1.23971 1.25602 1.27112 1.28754 1.33111 1.47349 1.52749 1.63067 5.15728 5.18597 5.23518 7.47998 22.28279 22.46809 22.51901 22.53526 22.54393 22.60623 22.61951 22.64085 22.65136 22.65191 22.76217 31.51026 41.47363 191.73121 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 S O N 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 0.180926 -0.437526 -0.313781 0.026186 -0.745213 -0.696440 -0.365843 -0.329161 -0.151378 -0.228833 -0.270284 -0.221002 -0.209258 -0.234921 0.218824 0.248615 0.272132 0.237663 0.232270 0.222693 0.219587 0.166774 0.242448 0.239270 0.172072 0.245521 0.254937 0.229711 0.230714 0.331824 0.231473 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 S O N C C C C C C C C C C C 0.180926 -0.105702 -0.076118 0.245010 -0.224466 -0.021890 0.043379 0.082181 -0.151378 0.016687 -0.015347 0.008709 0.021456 -0.003448 0.00000 -6.68104523e-01 -1.09705710e+00 1.18462965e-01 1.59001686e+02 2.41829964e+01 1.46607660e+02 -9.70291572e+00 2.23400997e-01 1.30507491e+02 -14.5198 -4.2715 0.0010 0.0013 0.0022 10.9254 18.3885 20.5639 33.4498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0384 20.1020 33.3813 60.4799 78.3147 89.3337 132.0952 158.1486 181.2390 243.8074 260.2234 264.0993 300.4024 314.9502 335.6632 388.0695 404.6774 419.6193 457.3315 483.0857 503.2271 610.4675 674.9068 684.4329 696.1432 702.1208 751.8442 818.8582 823.5351 847.7716 873.9150 918.9291 939.9988 968.4804 973.9950 985.8147 994.6558 1015.4558 1043.6962 1050.5892 1055.5910 1070.5031 1073.4488 1088.4096 1142.0202 1150.9161 1171.2305 1174.5374 1181.5741 1210.2766 1252.4371 1267.2923 1290.3532 1299.1608 1317.5692 1340.6577 1350.3181 1372.0721 1378.3575 1387.2870 1423.4642 1428.1311 1458.0842 1469.0157 1474.0373 1476.9110 1488.1716 1490.9587 1584.6258 1587.7013 2820.3762 2869.1386 2933.1911 2985.6671 3013.9289 3054.3424 3086.9863 3089.0737 3095.0080 3101.0533 3125.0258 3132.5804 3144.9123 3154.3388 3167.3971 3407.8514 3556.3811 4.8436 4.0150 2.7909 3.5889 2.0964 5.1116 3.3403 2.5112 3.8158 1.9324 6.0656 1.8540 3.3124 1.6913 1.5897 6.4496 2.8071 2.2258 3.6660 3.1919 3.3482 6.4511 5.7698 1.9482 2.1570 2.6039 1.5108 1.4800 1.5025 1.2468 1.6515 1.3789 2.0615 3.2374 1.4108 5.8694 1.3147 3.2523 2.0540 1.8754 2.2889 1.7157 2.2304 1.5907 1.4824 2.6269 1.0539 1.7569 1.1162 1.4222 1.1731 1.2037 1.1687 1.3241 1.2782 1.3768 1.3264 8.9025 1.2420 1.2952 1.7102 1.2392 2.0853 1.1528 1.1109 1.0949 1.0481 1.0875 6.2464 6.0084 1.0716 1.0814 1.0711 1.0356 1.0593 1.0858 1.1002 1.0994 1.1037 1.0938 1.0848 1.0879 1.0930 1.0963 1.1015 1.0732 1.0660 0.0009 0.0010 0.0018 0.0077 0.0076 0.0240 0.0343 0.0370 0.0738 0.0677 0.2420 0.0762 0.1761 0.0988 0.1055 0.5723 0.2709 0.2309 0.4518 0.4389 0.4996 1.4165 1.5485 0.5377 0.6159 0.7563 0.5032 0.5847 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