Gaussian 09 GINC-KIMIK2027 CBGUSER 000280722 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.35629999999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5979.inp" -scrdir="/scratch/" chk=000280722.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000280722 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 6 10 6 11 7 12 7 13 6 7 14 15 16 17 10 11 18 19 12 13 20 21 22 23 24 25 26 27 28 29 1.8139 1.8161 1.8155 1.8166 1.8139 1.8161 1.8155 1.8166 1.5192 1.5192 1.1148 1.1148 1.1255 1.1255 1.5211 1.5212 1.1137 1.1129 1.5211 1.5212 1.1137 1.1129 1.1057 1.1097 1.1097 1.1053 1.1057 1.1097 1.1097 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 7 6 6 6 7 7 14 1 1 1 2 2 5 3 3 3 4 4 5 10 10 10 11 11 18 12 12 12 13 13 20 1 1 1 8 8 22 2 2 2 8 8 24 3 3 3 9 9 26 4 4 4 9 9 28 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 12 13 7 14 15 14 15 15 2 5 16 5 16 16 4 5 17 5 17 17 11 18 19 18 19 19 13 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 104.005 104.1937 104.0049 104.1937 112.6174 109.3628 110.4164 110.4164 109.3627 104.3467 110.8734 112.2884 105.6842 110.6401 105.6297 111.4237 110.8734 112.2885 105.6842 110.64 105.6297 111.4237 112.9397 110.2461 109.0934 110.2555 109.0724 104.9088 112.9396 110.2461 109.0933 110.2555 109.0724 104.9089 110.9732 110.4286 105.5698 111.9546 111.0738 106.5665 111.174 105.5099 110.3809 111.018 111.8536 106.6254 110.9731 110.4285 105.5697 111.9546 111.0738 106.5665 111.174 105.5098 110.381 111.018 111.8537 106.6254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 10 6 6 6 11 11 11 6 6 6 12 12 12 7 7 7 13 13 13 7 7 7 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 7 7 7 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 5 16 8 22 23 1 5 16 8 24 25 4 5 17 9 26 27 3 5 17 9 28 29 1 2 16 1 2 16 1 2 16 3 4 17 3 4 17 3 4 17 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 -53.9429 70.3915 -167.9323 59.4649 -65.2886 179.8999 53.5814 -71.6856 167.6051 -58.6096 -179.0511 66.1234 -53.943 70.3915 -167.9324 59.465 -65.2884 179.9 53.5814 -71.6856 167.6052 -58.6096 -179.051 66.1235 65.4276 -170.1088 -52.911 -171.413 -46.9494 70.2484 -57.1417 67.3219 -175.4803 65.4276 -170.1088 -52.911 -57.1417 67.3219 -175.4804 -171.413 -46.9494 70.2483 -70.3715 53.5152 172.5139 53.4633 177.35 -63.6513 168.1631 -67.9502 51.0485 69.9081 -172.9605 -53.9916 -53.9216 63.2099 -177.8212 -168.6147 -51.4833 67.4856 -70.3716 53.515 172.5138 53.4631 177.3498 -63.6514 168.163 -67.9503 51.0484 69.9081 -172.9605 -53.9917 -53.9215 63.2099 -177.8213 -168.6147 -51.4834 67.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 36902 LenC2= 7158 LenP2D= 21768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.88D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00512 0.00744 0.00755 0.00764 0.00766 0.01117 0.01851 0.03305 0.03344 0.03575 0.03915 0.03956 0.04292 0.04876 0.04905 0.04982 0.05146 0.05524 0.05585 0.05606 0.05610 0.05901 0.06187 0.06818 0.07598 0.07997 0.08051 0.08486 0.08487 0.08542 0.08680 0.08680 0.10387 0.10927 0.11317 0.11656 0.11659 0.11757 0.12541 0.13012 0.13040 0.14045 0.14073 0.15723 0.16322 0.18313 0.20447 0.20763 0.20905 0.21691 0.23781 0.24257 0.24350 0.24774 0.24845 0.24881 0.24899 0.25206 0.29293 0.29691 0.29792 0.29799 0.30446 0.31012 0.31534 0.31931 0.32092 0.32100 0.32214 0.32252 0.32296 0.32405 0.32630 0.32634 0.32653 0.32739 0.33055 0.33087 0.33099 0.33266 RFO step: Lambda=-5.48185027D-07. 1 2 3 0.00272719 0.00000390 0.00000000 0.00000174 0.00000057 0.00000057 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.57920 3.58551 3.57915 3.58369 3.57920 3.58551 3.57915 3.58369 2.91491 2.91491 2.09185 2.09185 2.08651 2.08651 2.90925 2.90754 2.08912 2.09930 2.90925 2.90754 2.08912 2.09930 2.08768 2.08484 2.08484 2.08741 2.08768 2.08484 2.08484 2.08741 1.74020 1.74347 1.74021 1.74347 1.98163 1.88190 1.92645 1.92645 1.88190 1.86209 1.96642 1.97804 1.80798 1.95446 1.82307 1.92101 1.96642 1.97804 1.80798 1.95447 1.82307 1.92101 1.98946 1.91426 1.88304 1.91428 1.88434 1.87460 1.98946 1.91426 1.88304 1.91429 1.88434 1.87460 1.98444 1.89906 1.80402 1.94554 1.93632 1.88726 1.98175 1.80561 1.89816 1.93574 1.94715 1.88834 1.98444 1.89906 1.80402 1.94554 1.93632 1.88726 1.98175 1.80561 1.89816 1.93575 1.94715 1.88834 -1.00557 1.23644 -2.96535 1.03097 -1.14852 3.13173 1.00694 -1.24731 2.95740 -1.03012 -3.12977 1.14886 -1.00557 1.23645 -2.96534 1.03097 -1.14853 3.13172 1.00694 -1.24731 2.95740 -1.03012 -3.12977 1.14885 1.02388 -3.01115 -0.99140 -3.11922 -0.87106 1.14868 -1.09143 1.15673 -3.10671 1.02389 -3.01114 -0.99139 -1.09142 1.15674 -3.10670 -3.11921 -0.87105 1.14870 -1.19123 0.96314 3.06750 0.96267 3.11704 -1.06179 2.99944 -1.12938 0.97498 1.18899 -3.06983 -0.96340 -0.96489 1.05947 -3.11728 -3.00241 -0.97805 1.12839 -1.19123 0.96314 3.06750 0.96267 3.11704 -1.06179 2.99944 -1.12937 0.97499 1.18899 -3.06983 -0.96339 -0.96489 1.05948 -3.11727 -3.00240 -0.97804 1.12840 -0.00011 0.00004 -0.00008 -0.00004 -0.00011 0.00004 -0.00008 -0.00004 0.00008 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00025 -0.00002 -0.00012 -0.00012 -0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00005 -0.00002 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00004 0.00004 0.00002 -0.00002 -0.00001 -0.00004 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00022 -0.00033 -0.00014 -0.00028 -0.00022 -0.00033 -0.00014 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00006 0.00014 0.00014 0.00001 -0.00002 0.00014 0.00014 0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00006 -0.00028 -0.00027 -0.00028 -0.00027 -0.00006 0.00013 -0.00012 -0.00012 0.00013 0.00005 0.00005 -0.00031 0.00017 -0.00006 0.00010 0.00011 0.00005 -0.00031 0.00017 -0.00006 0.00010 0.00011 -0.00018 -0.00009 0.00022 -0.00009 0.00020 -0.00004 -0.00018 -0.00009 0.00022 -0.00009 0.00020 -0.00004 0.00004 0.00026 0.00007 -0.00025 0.00003 -0.00014 0.00007 0.00006 0.00024 0.00004 -0.00025 -0.00014 0.00004 0.00026 0.00007 -0.00025 0.00003 -0.00014 0.00007 0.00006 0.00024 0.00004 -0.00025 -0.00014 -0.00053 -0.00085 -0.00077 0.00030 0.00040 0.00041 0.00048 0.00093 0.00076 -0.00017 -0.00029 -0.00026 -0.00053 -0.00085 -0.00077 0.00030 0.00039 0.00041 0.00048 0.00093 0.00076 -0.00017 -0.00029 -0.00026 0.00110 0.00084 0.00100 0.00100 0.00074 0.00090 0.00107 0.00081 0.00097 0.00110 0.00084 0.00100 0.00107 0.00081 0.00097 0.00100 0.00074 0.00090 -0.00002 0.00016 -0.00016 -0.00033 -0.00015 -0.00047 -0.00030 -0.00013 -0.00044 -0.00005 0.00009 -0.00022 0.00027 0.00041 0.00009 0.00025 0.00039 0.00008 -0.00002 0.00016 -0.00016 -0.00033 -0.00015 -0.00047 -0.00030 -0.00013 -0.00044 -0.00005 0.00009 -0.00022 0.00027 0.00041 0.00010 0.00025 0.00039 0.00008 -0.00039 0.00033 -0.00032 -0.00001 -0.00039 0.00033 -0.00032 -0.00001 0.00017 0.00017 -0.00001 -0.00001 -0.00004 -0.00004 -0.00019 -0.00012 0.00018 -0.00005 -0.00019 -0.00012 0.00018 -0.00005 0.00002 -0.00001 0.00006 0.00002 0.00002 -0.00001 0.00006 0.00002 0.00007 0.00025 0.00007 0.00025 0.00120 0.00007 -0.00037 -0.00037 0.00007 -0.00074 0.00010 0.00027 0.00015 -0.00021 -0.00032 -0.00001 0.00010 0.00027 0.00015 -0.00021 -0.00032 -0.00001 0.00011 0.00003 0.00013 0.00002 0.00014 -0.00046 0.00011 0.00003 0.00013 0.00002 0.00014 -0.00046 -0.00025 -0.00026 0.00025 0.00015 0.00017 -0.00007 -0.00005 0.00005 0.00013 0.00003 -0.00002 -0.00013 -0.00025 -0.00026 0.00025 0.00015 0.00017 -0.00006 -0.00005 0.00005 0.00013 0.00003 -0.00002 -0.00013 0.00015 0.00017 0.00040 0.00012 0.00030 0.00036 -0.00035 -0.00062 -0.00031 0.00043 0.00039 0.00046 0.00015 0.00017 0.00039 0.00012 0.00030 0.00036 -0.00035 -0.00062 -0.00030 0.00043 0.00039 0.00046 0.00075 0.00093 0.00041 0.00113 0.00131 0.00078 0.00009 0.00027 -0.00026 0.00075 0.00093 0.00040 0.00009 0.00027 -0.00026 0.00113 0.00131 0.00078 -0.00025 -0.00066 -0.00052 -0.00012 -0.00053 -0.00039 -0.00058 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-0.00027 -0.00038 -0.00068 -0.00038 0.00042 0.00069 0.00076 0.00013 0.00031 0.00046 0.00026 0.00010 0.00020 -0.00038 -0.00068 -0.00038 0.00042 0.00069 0.00076 0.00013 0.00031 0.00046 0.00026 0.00010 0.00020 0.00185 0.00177 0.00141 0.00213 0.00205 0.00168 0.00116 0.00108 0.00071 0.00185 0.00177 0.00141 0.00116 0.00107 0.00071 0.00213 0.00204 0.00168 -0.00027 -0.00050 -0.00068 -0.00045 -0.00068 -0.00086 -0.00089 -0.00112 -0.00130 -0.00008 0.00012 -0.00036 0.00011 0.00030 -0.00018 0.00055 0.00075 0.00027 -0.00027 -0.00050 -0.00068 -0.00045 -0.00068 -0.00086 -0.00088 -0.00112 -0.00129 -0.00008 0.00012 -0.00036 0.00010 0.00030 -0.00018 0.00055 0.00075 0.00027 3.57859 3.58552 3.57870 3.58339 3.57859 3.58552 3.57870 3.58340 2.91507 2.91507 2.09185 2.09185 2.08640 2.08640 2.90920 2.90756 2.08930 2.09923 2.90920 2.90756 2.08930 2.09923 2.08776 2.08482 2.08489 2.08749 2.08776 2.08482 2.08489 2.08749 1.73999 1.74345 1.74000 1.74345 1.98278 1.88209 1.92596 1.92596 1.88209 1.86141 1.96656 1.97799 1.80830 1.95419 1.82286 1.92112 1.96656 1.97799 1.80830 1.95419 1.82286 1.92111 1.98938 1.91420 1.88339 1.91422 1.88467 1.87409 1.98938 1.91420 1.88339 1.91422 1.88467 1.87409 1.98423 1.89906 1.80434 1.94544 1.93653 1.88706 1.98176 1.80572 1.89852 1.93581 1.94688 1.88807 1.98423 1.89906 1.80433 1.94544 1.93653 1.88706 1.98176 1.80572 1.89852 1.93581 1.94688 1.88807 -1.00596 1.23576 -2.96573 1.03138 -1.14783 3.13249 1.00707 -1.24700 2.95786 -1.02986 -3.12967 1.14905 -1.00595 1.23577 -2.96572 1.03138 -1.14784 3.13249 1.00707 -1.24701 2.95786 -1.02986 -3.12968 1.14905 1.02573 -3.00938 -0.99000 -3.11709 -0.86902 1.15037 -1.09027 1.15780 -3.10600 1.02574 -3.00937 -0.98998 -1.09026 1.15782 -3.10598 -3.11708 -0.86901 1.15038 -1.19150 0.96264 3.06682 0.96222 3.11635 -1.06265 2.99855 -1.13050 0.97369 1.18891 -3.06971 -0.96376 -0.96479 1.05977 -3.11746 -3.00185 -0.97730 1.12866 -1.19150 0.96264 3.06683 0.96222 3.11636 -1.06265 2.99855 -1.13049 0.97369 1.18892 -3.06971 -0.96375 -0.96478 1.05978 -3.11745 -3.00185 -0.97729 1.12866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000037 0.008406 0.002727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.290108e-07 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 1 1 2 2 3 3 4 4 5 5 5 5 6 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 6 10 6 11 7 12 7 13 6 7 14 15 16 17 10 11 18 19 12 13 20 21 22 23 24 25 26 27 28 29 1.894 1.8974 1.894 1.8964 1.894 1.8974 1.894 1.8964 1.5425 1.5425 1.107 1.107 1.1041 1.1041 1.5395 1.5386 1.1055 1.1109 1.5395 1.5386 1.1055 1.1109 1.1048 1.1032 1.1032 1.1046 1.1048 1.1032 1.1032 1.1046 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 7 7 6 6 6 7 7 14 1 1 1 2 2 5 3 3 3 4 4 5 10 10 10 11 11 18 12 12 12 13 13 20 1 1 1 8 8 22 2 2 2 8 8 24 3 3 3 9 9 26 4 4 4 9 9 28 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 12 13 7 14 15 14 15 15 2 5 16 5 16 16 4 5 17 5 17 17 11 18 19 18 19 19 13 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 99.7063 99.8936 99.7065 99.8936 113.5393 107.8249 110.3775 110.3776 107.8249 106.6901 112.6675 113.3331 103.5896 111.9826 104.4541 110.066 112.6675 113.3331 103.5895 111.9827 104.4541 110.066 113.9877 109.679 107.8902 109.6804 107.9645 107.4065 113.9876 109.679 107.8902 109.6805 107.9646 107.4065 113.6998 108.8083 103.3626 111.471 110.9432 108.1319 113.5459 103.4538 108.7564 110.91 111.5634 108.1941 113.6998 108.8084 103.3625 111.471 110.9432 108.1319 113.5459 103.4538 108.7563 110.9101 111.5633 108.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 10 6 6 6 11 11 11 6 6 6 12 12 12 7 7 7 13 13 13 7 7 7 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 11 11 11 18 18 18 19 19 19 10 10 10 18 18 18 19 19 19 13 13 13 20 20 20 21 21 21 12 12 12 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 6 6 6 11 11 11 7 7 7 12 12 12 7 7 7 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 5 16 8 22 23 1 5 16 8 24 25 4 5 17 9 26 27 3 5 17 9 28 29 1 2 16 1 2 16 1 2 16 3 4 17 3 4 17 3 4 17 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 -57.615 70.8429 -169.9021 59.0702 -65.8056 179.4347 57.6935 -71.4654 169.4468 -59.0213 -179.3226 65.8246 -57.6147 70.8435 -169.9017 59.07 -65.8059 179.4344 57.6933 -71.4658 169.4464 -59.0215 -179.3229 65.8242 58.6638 -172.5264 -56.8033 -178.7182 -49.9083 65.8148 -62.5343 66.2756 -178.0013 58.6646 -172.5255 -56.8024 -62.5336 66.2764 -178.0005 -178.7175 -49.9075 65.8156 -68.2523 55.184 175.755 55.1568 178.5931 -60.8359 171.8552 -64.7085 55.8624 68.1241 -175.8885 -55.1986 -55.2843 60.7031 -178.6069 -172.0253 -56.0379 64.6521 -68.2523 55.1841 175.7551 55.1567 178.5932 -60.8359 171.8552 -64.7084 55.8625 68.1244 -175.8882 -55.1982 -55.2839 60.7035 -178.6065 -172.025 -56.0376 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.35629999999986 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988796 0.000000 4.209538 4.790366 0.000000 4.790365 5.481053 2.988795 0.000000 2.772755 2.747449 2.772755 2.747448 0.000000 1.813856 1.815527 3.258462 4.132019 1.519175 0.000000 3.258462 4.132019 1.813855 1.815527 1.519175 2.528025 0.000000 2.754907 2.758641 6.358597 6.202979 3.946605 3.226757 5.104165 0.000000 6.358596 6.202979 2.754907 2.758641 3.946604 5.104165 3.226756 7.882359 0.000000 1.816094 3.297769 5.559817 5.244504 3.380053 2.860537 4.172246 1.521106 7.221314 0.000000 3.298782 1.816576 5.952499 5.800894 3.371847 2.865913 4.792597 1.521161 7.115933 2.536019 0.000000 5.559817 5.244503 1.816096 3.297769 3.380052 4.172245 2.860537 7.221313 1.521105 6.667940 6.456273 0.000000 5.952498 5.800894 3.298781 1.816577 3.371846 4.792596 2.865912 7.115933 1.521160 6.456273 6.349726 2.536017 0.000000 3.748744 2.819157 2.957159 3.016909 1.114770 2.161847 2.175351 4.556761 3.508139 4.277777 3.632219 2.925177 2.987581 0.000000 2.957159 3.016910 3.748744 2.819156 1.114771 2.175352 2.161847 3.508140 4.556761 2.925178 2.987583 4.277776 3.632218 1.761048 0.000000 2.379203 2.379904 2.799368 4.508334 2.196298 1.125502 2.759527 4.168197 4.974530 3.815114 3.818391 3.793388 5.005785 2.597793 3.122522 0.000000 2.799367 4.508334 2.379203 2.379904 2.196299 2.759528 1.125503 4.974530 4.168197 3.793388 5.005786 3.815115 3.818392 3.122522 2.597793 3.016612 0.000000 2.897163 2.906006 6.706089 6.975930 4.561770 3.511505 5.675348 1.113675 8.482139 2.174046 2.174214 7.656612 7.868618 5.159945 4.342237 4.234285 5.488771 0.000000 3.728228 3.731675 7.347337 6.873342 4.832103 4.287808 5.969979 1.112885 8.714681 2.158644 2.158422 8.165664 7.818195 5.409960 4.209074 5.265851 5.809811 1.765371 0.000000 6.706088 6.975930 2.897162 2.906005 4.561770 5.675347 3.511504 8.482138 1.113676 7.656612 7.868618 2.174046 2.174214 4.342236 5.159944 5.488770 4.234285 9.067940 9.317698 0.000000 7.347337 6.873341 3.728228 3.731675 4.832103 5.969978 4.287807 8.714680 1.112885 8.165664 7.818195 2.158644 2.158421 4.209073 5.409959 5.809810 5.265851 9.317698 9.529337 1.765371 0.000000 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|28 H 1S|2S|29 H 1S|2S 0.74101 1.22740 0.97707 1.00853 1.06755 0.83675 1.80176 1.79940 1.79637 0.21030 0.21066 0.21178 0.74434 0.71403 0.66802 0.64480 0.52419 0.52375 0.74101 1.22740 0.97709 1.00845 1.06680 0.83835 1.80081 1.79605 1.80073 0.21047 0.21192 0.21047 0.73213 0.66302 0.73109 0.60224 0.51564 0.56569 0.74101 1.22740 0.97707 1.00853 1.06755 0.83675 1.80176 1.79940 1.79637 0.21030 0.21066 0.21178 0.74434 0.71403 0.66802 0.64480 0.52419 0.52375 0.74101 1.22740 0.97709 1.00845 1.06680 0.83835 1.80081 1.79605 1.80073 0.21047 0.21192 0.21047 0.73213 0.66302 0.73109 0.60223 0.51564 0.56569 1.17431 0.81414 0.72257 0.54844 0.85350 0.91813 0.88382 0.02393 0.16321 0.13084 1.17433 0.81401 0.69524 0.90528 0.86254 0.87463 0.88881 0.21609 0.21358 0.23666 1.17433 0.81401 0.69524 0.90528 0.86254 0.87462 0.88882 0.21609 0.21356 0.23668 1.17427 0.81429 0.72311 0.57298 0.87737 0.88956 0.89897 0.12860 0.10425 0.13077 1.17427 0.81429 0.72311 0.57298 0.87737 0.88955 0.89897 0.12860 0.10423 0.13080 1.17427 0.81423 0.71628 0.76890 0.89036 0.89609 0.88792 0.21929 0.16108 0.17307 1.17427 0.81423 0.71624 0.76683 0.89450 0.88675 0.89242 0.23106 0.16157 0.15936 1.17427 0.81423 0.71628 0.76890 0.89036 0.89610 0.88791 0.21929 0.16108 0.17307 1.17427 0.81423 0.71624 0.76683 0.89450 0.88676 0.89242 0.23106 0.16157 0.15936 0.50765 0.23855 0.50764 0.23855 0.49378 0.15259 0.49378 0.15259 0.50464 0.24556 0.51101 0.27677 0.50464 0.24556 0.51101 0.27677 0.50986 0.23683 0.50689 0.21897 0.50714 0.22335 0.51032 0.23854 0.50986 0.23683 0.50689 0.21897 0.50714 0.22335 0.51032 0.23854 0.0000 -0.0002 3.3931 3.3931 -96.6187 -113.7976 -112.9364 12.2650 0.0006 0.0000 11.1656 -6.0134 -5.1522 12.2650 0.0006 0.0000 -0.0018 -0.0020 56.8581 -0.0001 -0.0026 48.8631 -0.0013 -0.0026 6.3027 -5.2445 -4026.7185 -928.5479 -828.3725 135.0808 0.0094 105.2143 -0.0046 0.0026 -0.0005 -863.7754 -848.2035 -280.0726 -0.0008 0.0057 2.5643 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 0 236.35629999999986 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152707 0.000000 4.112915 4.972313 0.000000 4.972298 5.693549 3.152706 0.000000 2.877667 2.855479 2.877667 2.855480 0.000000 1.894029 1.894005 3.305612 4.269922 1.542504 0.000000 3.305603 4.269922 1.894029 1.894004 1.542504 2.580529 0.000000 2.884144 2.880086 6.407609 6.311942 3.995393 3.287436 5.123510 0.000000 6.407614 6.311979 2.884143 2.880087 3.995406 5.123533 3.287439 7.987759 0.000000 1.897373 3.423011 5.518562 5.361386 3.427116 2.898126 4.163064 1.539508 7.305817 0.000000 3.428674 1.896405 6.072015 5.921772 3.414938 2.901359 4.830566 1.538604 7.239088 2.581342 0.000000 5.518577 5.361430 1.897372 3.423012 3.427130 4.163092 2.898131 7.305832 1.539508 6.690387 6.586719 0.000000 6.072014 5.921794 3.428671 1.896407 3.414946 4.830579 2.901360 7.239074 1.538604 6.586696 6.475707 2.581340 0.000000 3.837268 2.919080 3.099842 3.106175 1.106959 2.156394 2.189472 4.644585 3.537472 4.352077 3.725947 2.994915 3.003757 0.000000 3.099848 3.106165 3.837268 2.919075 1.106960 2.189472 2.156393 3.537452 4.644589 2.994902 3.003739 4.352084 3.725946 1.776106 0.000000 2.406074 2.418744 2.829280 4.620944 2.183373 1.104131 2.812061 4.231163 4.922565 3.836545 3.845501 3.708535 4.970281 2.529634 3.102370 0.000000 2.829262 4.620935 2.406074 2.418742 2.183373 2.812054 1.104131 4.922534 4.231162 3.708499 4.970261 3.836548 3.845502 3.102370 2.529639 3.119411 0.000000 3.031178 3.027473 6.791344 7.127091 4.645686 3.612212 5.746367 1.105512 8.608778 2.176811 2.176035 7.764189 8.008421 5.270191 4.392098 4.359059 5.508663 0.000000 3.841879 3.839440 7.344506 6.883294 4.818927 4.316931 5.912582 1.110904 8.764968 2.157533 2.157722 8.208982 7.876595 5.446786 4.166231 5.305040 5.670805 1.786349 0.000000 6.791339 7.127120 3.031178 3.027471 4.645694 5.746382 3.612211 8.608766 1.105512 7.764161 8.008424 2.176811 2.176035 4.392113 5.270190 5.508690 4.359054 9.226392 9.379226 0.000000 7.344518 6.883344 3.841879 3.839441 4.818943 5.912611 4.316936 8.764978 1.110904 8.208975 7.876619 2.157533 2.157722 4.166255 5.446793 5.670842 5.305041 9.379250 9.533466 1.786349 0.000000 2.484369 3.796098 5.345346 4.594657 3.091207 3.098128 3.725791 2.199007 6.800930 1.104752 2.825685 6.406053 5.911911 4.021101 2.386911 4.121150 3.310119 3.105615 2.543188 7.237266 7.708028 0.000000 2.405150 4.417738 6.210381 6.068627 4.405507 3.841137 4.918469 2.191221 8.157547 1.103250 3.532263 7.550521 7.457128 5.387862 3.982248 4.668000 4.265251 2.533408 2.476467 8.518170 9.110590 1.787804 0.000000 4.422573 2.405630 7.028542 6.893447 4.389402 3.844393 5.859594 2.190002 8.056376 3.532236 1.103248 7.394450 7.291410 4.525634 3.993942 4.679243 6.057691 2.531251 2.477416 8.892088 8.600510 3.824970 4.361929 0.000000 3.802212 2.482668 5.923332 5.247243 3.077615 3.101272 4.469773 2.199258 6.727902 2.826939 1.104607 6.295774 5.785999 3.321516 2.398597 4.129517 4.698875 3.105628 2.544383 7.502559 7.347179 2.621785 3.825736 1.788389 0.000000 5.345377 4.594714 2.484370 3.796102 3.091228 3.725832 3.098139 6.800963 2.199007 6.406072 5.911950 1.104752 2.825683 2.386928 4.021115 3.310163 4.121160 7.237312 7.708054 3.105615 2.543188 6.178134 7.355327 6.618828 5.655532 0.000000 6.210397 6.068677 2.405148 4.417738 4.405520 4.918499 3.841140 8.157568 2.191221 7.550524 7.457157 1.103250 3.532262 3.982260 5.387869 4.265289 4.668000 8.518206 9.110603 2.533408 2.476468 7.355309 8.374616 8.231381 7.257639 1.787803 0.000000 7.028537 6.893465 4.422572 2.405631 4.389408 5.859604 3.844393 8.056353 2.190003 7.394419 7.291403 3.532235 1.103248 3.993958 4.525629 6.057709 4.679243 8.892075 8.600474 2.531255 2.477415 6.618781 8.231341 8.075188 6.501663 3.824967 4.361929 0.000000 5.923334 5.247265 3.802202 2.482669 3.077622 4.469785 3.101269 6.727896 2.199257 6.295760 5.786004 2.826933 1.104607 2.398613 3.321515 4.698889 4.129516 7.502562 7.347164 3.105627 2.544386 5.655503 7.257620 6.501676 5.072433 2.621778 3.825731 1.788389 0.000000 0.8510381 0.2652553 0.2622379 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 36902 LenC2= 7101 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1943.71114822251 -1943.76134642407 -0.050198201560 -1943.94715838167 -0.185811957597 -1943.95924117735 -0.012082795678 -1943.96276450009 -0.003523322742 -1943.96296601412 -0.000201514037 -1943.96300318515 -0.000037171023 -1943.96300418704 -0.000001001896 -1943.96314619621 -0.000142009170 -1943.96314671420 -0.000000517982 -1943.96314667943 0.000000034762 -1943.96314673104 -0.000000051602 -1943.96314673177 -0.000000000734 -1943.96314673188 -0.000000000106 -1943.96314673185 0.000000000029 -1943.96314673 15 1.938690765148e+03 -7.257731183324e+03 2.046783733573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18326126e-06 -6.60030014e-05 1.33493798e+00 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 16 16 16 16 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 0.004167767 -0.013129036 -0.052119935 -0.001035821 0.053681673 0.007162693 -0.004166529 0.013135272 -0.052118044 0.001035356 -0.053682923 0.007156957 -0.000000015 -0.000000718 0.012857707 0.011940531 0.006491507 0.000776297 -0.011941143 -0.006492148 0.000776210 -0.023109105 -0.006906582 0.006879105 0.023109270 0.006906246 0.006879729 -0.008765626 -0.014280522 0.011595388 -0.009332783 -0.010762183 0.014867685 0.008765181 0.014278668 0.011595610 0.009333823 0.010759805 0.014869571 -0.000807544 -0.001566091 -0.004847661 0.000807592 0.001566715 -0.004847773 -0.004335938 -0.008790089 0.008878728 0.004336097 0.008789397 0.008879841 0.004922197 -0.001242450 0.001705624 0.002600320 -0.000723957 0.000973441 -0.004922219 0.001242438 0.001705756 -0.002600237 0.000723790 0.000973473 -0.001074742 0.000358308 0.001695539 0.002890227 0.004077508 -0.000126236 0.003067529 -0.000256253 -0.003793173 -0.000603514 -0.002051370 -0.000075935 0.001074476 -0.000358440 0.001695893 -0.002890002 -0.004077370 -0.000126784 -0.003068241 0.000257239 -0.003793726 0.000603093 0.002051566 -0.000075978 0.053682923 0.013452842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1943.98961765619 -1943.98970437106 -0.000086714871 -1943.98969928014 0.000005090917 -1943.98970693361 -0.000007653461 -1943.98948354049 0.000223393118 -1943.98948418014 -0.000000639649 -1943.98948413463 0.000000045504 -1943.98948423391 -0.000000099274 -1943.98948423533 -0.000000001423 -1943.98948423555 -0.000000000224 -1943.98948423558 -0.000000000023 -1943.98948423558 0.000000000000 -1943.98948424 12 1.937707762233e+03 -7.190065098287e+03 2.013646263095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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9PZ 10PX 10PY 10PZ 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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|28 H 1S|2S|29 H 1S|2S 0.74106 1.22732 0.97813 1.00807 1.07398 0.86127 1.80095 1.79936 1.79440 0.21077 0.21096 0.21235 0.72874 0.70885 0.63788 0.67029 0.57560 0.54004 0.74106 1.22733 0.97809 1.00809 1.07349 0.85962 1.79942 1.79415 1.80124 0.21103 0.21239 0.21073 0.70909 0.63479 0.73247 0.61522 0.53163 0.63111 0.74106 1.22732 0.97813 1.00807 1.07398 0.86127 1.80095 1.79936 1.79440 0.21077 0.21096 0.21235 0.72873 0.70885 0.63789 0.67028 0.57560 0.54004 0.74106 1.22733 0.97809 1.00809 1.07349 0.85962 1.79942 1.79415 1.80124 0.21103 0.21239 0.21073 0.70908 0.63479 0.73247 0.61522 0.53163 0.63112 1.17433 0.81417 0.72517 0.55961 0.84950 0.91410 0.88247 0.03863 0.13618 0.12807 1.17450 0.81401 0.69867 0.90089 0.83691 0.85752 0.85602 0.20625 0.21614 0.21404 1.17450 0.81401 0.69867 0.90089 0.83691 0.85750 0.85604 0.20625 0.21613 0.21405 1.17430 0.81430 0.72547 0.58010 0.87513 0.89010 0.89045 0.12751 0.10711 0.10752 1.17430 0.81430 0.72547 0.58010 0.87513 0.89010 0.89046 0.12751 0.10709 0.10754 1.17436 0.81423 0.71657 0.77519 0.87892 0.87855 0.87260 0.20622 0.17659 0.16731 1.17436 0.81424 0.71672 0.77359 0.88682 0.86017 0.88331 0.22018 0.15443 0.17421 1.17436 0.81423 0.71657 0.77519 0.87892 0.87856 0.87259 0.20622 0.17659 0.16731 1.17436 0.81424 0.71672 0.77359 0.88682 0.86018 0.88330 0.22018 0.15443 0.17421 0.51032 0.24384 0.51032 0.24384 0.50385 0.16464 0.50385 0.16464 0.50829 0.24780 0.51016 0.28065 0.50829 0.24780 0.51016 0.28065 0.51065 0.24220 0.51013 0.22616 0.51028 0.23004 0.51067 0.24275 0.51065 0.24220 0.51013 0.22616 0.51028 0.23004 0.51067 0.24275 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 S S S S 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 0.219981 0.229066 0.219981 0.229064 -0.222235 -0.774943 -0.774944 -0.291988 -0.291989 -0.660546 -0.658031 -0.660546 -0.658029 0.245838 0.245837 0.331507 0.331507 0.243909 0.209184 0.243910 0.209184 0.247152 0.263713 0.259688 0.246588 0.247152 0.263713 0.259688 0.246588 0.00000 1.13478373e-05 -6.97466878e-05 1.31103210e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0002 3.3323 3.3323 -95.5824 -113.4566 -113.4723 13.3553 0.0007 0.0000 11.9214 -5.9528 -5.9685 13.3553 0.0007 0.0000 0.0001 -0.0026 55.7333 0.0004 -0.0031 48.2198 -0.0010 -0.0028 5.3460 -5.9908 -4087.6468 -972.8473 -915.5207 184.7821 0.0103 142.2637 -0.0025 0.0059 0.0014 -891.9873 -868.2441 -302.5842 -0.0010 0.0054 26.5483 0 -1943.9894842 4.106E-9 5.607E-5 8.8632491,-4.4257933,-4.4374558,9.9293547,0.0004928,-0.0000015 C01 [X(C9H16S4)] 0.0000113 -0.0000697 1.3110321 @ 0.000057758 0.000101726 0.000035118 0.000041929 -0.000042517 -0.000027026 -0.000057882 -0.000101762 0.000035060 -0.000041877 0.000042545 -0.000027016 -0.000000009 -0.000000011 -0.000102911 -0.000216352 0.000014003 -0.000044710 0.000216397 -0.000013935 -0.000044721 0.000059768 -0.000092508 0.000084701 -0.000059804 0.000092459 0.000084737 -0.000035198 0.000022654 -0.000027816 0.000069180 0.000115090 -0.000071194 0.000035284 -0.000022618 -0.000027764 -0.000069200 -0.000115106 -0.000071226 0.000026238 -0.000040578 0.000026157 -0.000026229 0.000040544 0.000026154 -0.000017752 -0.000002270 0.000033082 0.000017738 0.000002290 0.000033099 -0.000044325 0.000030536 -0.000019467 -0.000034662 0.000051884 -0.000042083 0.000044340 -0.000030524 -0.000019469 0.000034653 -0.000051858 -0.000042085 0.000012257 -0.000008676 0.000027178 0.000010766 -0.000012233 0.000021182 0.000003482 0.000005479 0.000029832 -0.000015165 -0.000037348 0.000026489 -0.000012277 0.000008681 0.000027188 -0.000010753 0.000012234 0.000021210 -0.000003474 -0.000005501 0.000029812 0.000015168 0.000037319 0.000026488 236.35629999999986 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000280722 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16S4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.35629999999986 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6455.inp" -scrdir="/scratch/" chk=000280722-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 000280722 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 32 32 32 32 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 31.9720718 31.9720718 31.9720718 31.9720718 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000359 0.000092 0.016965 0.006495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1294.7216012049 194 424 194 67 67 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 29 29 29 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 0 236.35629999999986 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.152706 0.000000 4.112915 4.972313 0.000000 4.972298 5.693549 3.152707 0.000000 2.877667 2.855478 2.877668 2.855481 0.000000 1.894028 1.894005 3.305612 4.269922 1.542503 0.000000 3.305603 4.269922 1.894029 1.894004 1.542504 2.580529 0.000000 2.884144 2.880087 6.407609 6.311942 3.995394 3.287436 5.123511 0.000000 6.407615 6.311980 2.884144 2.880087 3.995407 5.123533 3.287440 7.987760 0.000000 1.897372 3.423010 5.518562 5.361386 3.427116 2.898125 4.163064 1.539508 7.305817 0.000000 3.428673 1.896405 6.072014 5.921771 3.414937 2.901358 4.830565 1.538604 7.239088 2.581341 0.000000 5.518578 5.361430 1.897372 3.423012 3.427130 4.163093 2.898132 7.305833 1.539509 6.690387 6.586719 0.000000 6.072014 5.921795 3.428671 1.896407 3.414947 4.830580 2.901360 7.239075 1.538604 6.586696 6.475706 2.581340 0.000000 3.837268 2.919081 3.099842 3.106174 1.106959 2.156394 2.189472 4.644586 3.537472 4.352076 3.725947 2.994915 3.003757 0.000000 3.099848 3.106165 3.837269 2.919075 1.106960 2.189472 2.156393 3.537453 4.644589 2.994902 3.003739 4.352085 3.725947 1.776106 0.000000 2.406074 2.418745 2.829279 4.620943 2.183373 1.104132 2.812061 4.231164 4.922565 3.836545 3.845501 3.708535 4.970281 2.529634 3.102370 0.000000 2.829261 4.620935 2.406074 2.418743 2.183373 2.812053 1.104131 4.922534 4.231163 3.708498 4.970260 3.836548 3.845502 3.102369 2.529639 3.119411 0.000000 3.031177 3.027472 6.791344 7.127090 4.645685 3.612211 5.746366 1.105512 8.608778 2.176810 2.176035 7.764189 8.008421 5.270191 4.392098 4.359060 5.508662 0.000000 3.841878 3.839439 7.344505 6.883294 4.818926 4.316930 5.912581 1.110902 8.764968 2.157532 2.157722 8.208982 7.876594 5.446786 4.166231 5.305040 5.670805 1.786349 0.000000 6.791339 7.127120 3.031177 3.027470 4.645694 5.746382 3.612211 8.608766 1.105512 7.764160 8.008424 2.176811 2.176035 4.392113 5.270190 5.508689 4.359053 9.226391 9.379225 0.000000 7.344518 6.883344 3.841879 3.839441 4.818943 5.912611 4.316936 8.764979 1.110903 8.208975 7.876619 2.157533 2.157722 4.166255 5.446793 5.670842 5.305041 9.379250 9.533466 1.786349 0.000000 2.484369 3.796098 5.345347 4.594657 3.091207 3.098128 3.725791 2.199008 6.800930 1.104752 2.825685 6.406053 5.911911 4.021101 2.386911 4.121150 3.310118 3.105615 2.543189 7.237265 7.708028 0.000000 2.405150 4.417738 6.210381 6.068627 4.405508 3.841137 4.918469 2.191221 8.157548 1.103251 3.532263 7.550521 7.457128 5.387862 3.982249 4.668001 4.265251 2.533407 2.476466 8.518170 9.110591 1.787804 0.000000 4.422572 2.405630 7.028542 6.893448 4.389402 3.844393 5.859594 2.190002 8.056377 3.532236 1.103248 7.394451 7.291411 4.525635 3.993942 4.679244 6.057690 2.531251 2.477415 8.892088 8.600511 3.824971 4.361929 0.000000 3.802211 2.482668 5.923333 5.247244 3.077616 3.101272 4.469774 2.199258 6.727903 2.826939 1.104607 6.295775 5.786000 3.321517 2.398598 4.129517 4.698875 3.105627 2.544382 7.502559 7.347180 2.621786 3.825736 1.788388 0.000000 5.345376 4.594715 2.484370 3.796102 3.091228 3.725832 3.098139 6.800964 2.199007 6.406072 5.911949 1.104752 2.825683 2.386928 4.021116 3.310162 4.121160 7.237312 7.708054 3.105615 2.543188 6.178134 7.355327 6.618829 5.655532 0.000000 6.210397 6.068677 2.405148 4.417738 4.405520 4.918499 3.841140 8.157568 2.191221 7.550523 7.457157 1.103249 3.532261 3.982259 5.387870 4.265289 4.668000 8.518206 9.110603 2.533407 2.476468 7.355309 8.374616 8.231381 7.257639 1.787803 0.000000 7.028536 6.893465 4.422572 2.405631 4.389408 5.859604 3.844393 8.056353 2.190003 7.394418 7.291402 3.532235 1.103247 3.993958 4.525629 6.057708 4.679243 8.892075 8.600473 2.531255 2.477415 6.618781 8.231342 8.075188 6.501663 3.824967 4.361928 0.000000 5.923334 5.247266 3.802203 2.482669 3.077621 4.469785 3.101269 6.727896 2.199258 6.295759 5.786004 2.826934 1.104608 2.398612 3.321514 4.698889 4.129516 7.502561 7.347164 3.105628 2.544386 5.655503 7.257620 6.501676 5.072433 2.621779 3.825732 1.788389 0.000000 C9H16S4 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 0 236.35629999999986 AuxInfo=1/0/N:8,9,10,11,12,13,5,6,7,1,2,3,4/E:(1,2)(3,4,5,6)(8,9)(10,11,12,13)/rA:29SSSSCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3s4s5;;;s1s8;s2s8;s3s9;s4s9;s5;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8510382 0.2652553 0.2622379 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= 8001 NPrTT= 36902 LenC2= 7101 LenP2D= 21511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.15D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1943.73549232009 -1943.76533197458 -0.029839654485 -1943.96707741045 -0.201745435876 -1943.97949076047 -0.012413350014 -1943.98924466831 -0.009753907847 -1943.98972102398 -0.000476355665 -1943.98977938524 -0.000058361261 -1943.98978121724 -0.000001832000 -1943.98942830301 0.000352914234 -1943.98942897984 -0.000000676831 -1943.98942886977 0.000000110063 -1943.98942906831 -0.000000198541 -1943.98942906985 -0.000000001538 -1943.98942907078 -0.000000000929 -1943.98942907071 0.000000000072 -1943.98942907075 -0.000000000046 -1943.98942907 16 1.937708021445e+03 -7.190065474314e+03 2.013646422594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 2.01D+02 3.66D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 3.26D+01 9.09D-01. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 2.09D-01 7.51D-02. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 1.02D-04 1.36D-03. 56 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 8.16D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 6.99D-13 9.32D-08. 2 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 2.80D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.357 -15.331 147.690 -0.001 0.000 142.193 278.920 -37.067 292.350 -0.002 0.000 280.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1485.500S 2018-03-24T13:15:12.000+01:00 -88.07714 -88.07714 -88.07681 -88.07681 -9.95741 -9.95739 -9.93168 -9.93167 -9.93162 -9.93162 -9.91785 -9.91400 -9.91400 -7.67798 -7.67798 -7.67767 -7.67766 -5.70117 -5.70116 -5.70091 -5.70091 -5.69690 -5.69690 -5.69670 -5.69670 -5.68686 -5.68686 -5.68639 -5.68639 -0.77991 -0.76156 -0.72715 -0.69381 -0.69079 -0.68916 -0.63035 -0.57706 -0.57704 -0.56665 -0.55031 -0.50190 -0.48844 -0.44472 -0.43327 -0.40457 -0.40429 -0.40393 -0.39030 -0.38865 -0.37816 -0.37716 -0.34574 -0.34567 -0.34241 -0.32824 -0.32617 -0.32034 -0.31920 -0.29919 -0.27559 -0.27298 -0.26339 -0.26161 -0.20640 -0.19636 -0.18380 -0.18299 -0.02259 -0.00740 -0.00383 0.01049 0.02407 0.03248 0.03521 0.04487 0.06883 0.09455 0.09482 0.10138 0.10305 0.10717 0.12023 0.12498 0.14232 0.14460 0.14800 0.16329 0.17475 0.18303 0.18559 0.18559 0.19176 0.19748 0.20654 0.21213 0.21994 0.22088 0.25434 0.26680 0.27152 0.28164 0.28540 0.28988 0.30211 0.30218 0.31945 0.32092 0.33177 0.34055 0.34192 0.35036 0.37430 0.38857 0.40653 0.40742 0.41818 0.42602 0.43296 0.44411 0.45428 0.46968 0.49589 0.49705 0.50806 0.53599 0.56162 0.57123 0.59741 0.60734 0.62512 0.62720 0.64628 0.66814 0.67138 0.69235 0.70737 0.73467 0.81521 0.84022 0.85048 0.88902 0.91241 0.91974 0.95127 0.95201 0.96601 0.97988 0.98335 1.01667 1.05671 1.06711 1.09214 1.09314 1.09654 1.10359 1.12576 1.13111 1.16853 1.19245 1.20474 1.22151 1.27511 1.33233 1.33828 1.36597 5.14539 5.14920 5.15008 5.15732 5.16013 5.17341 5.17648 5.19058 5.21274 5.22179 5.24279 5.25845 7.32789 7.42936 7.48124 7.52535 22.46156 22.47619 22.49996 22.58625 22.58685 22.59275 22.63522 22.64458 22.64949 191.55043 191.67073 191.72766 191.77656 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 S S S S 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 0.219953 0.228971 0.219952 0.228970 -0.221952 -0.774872 -0.774872 -0.291974 -0.291974 -0.660565 -0.657991 -0.660566 -0.657989 0.245772 0.245771 0.331469 0.331469 0.243909 0.209173 0.243909 0.209172 0.247148 0.263716 0.259692 0.246575 0.247148 0.263716 0.259693 0.246574 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 S S S C C C C C C C C C 0.219953 0.228971 0.219952 0.228970 0.269592 -0.443403 -0.443402 0.161108 0.161108 -0.149702 -0.151724 -0.149702 -0.151722 0.00000 1.46853547e-05 6.96739869e-05 -1.31120333e+00 1.87357101e+02 -1.53307180e+01 1.47689559e+02 -5.85950474e-04 9.33899733e-05 1.42192673e+02 -13.4610 -10.1812 -0.0021 0.0029 0.0031 12.5820 35.1783 46.2751 64.4547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1547 46.2112 64.4544 97.3888 113.7737 155.5153 157.5175 187.6927 261.2015 279.6085 291.3539 302.1626 305.4783 316.9038 345.5523 402.8208 437.5118 453.7816 483.8023 569.1141 588.9904 607.0282 615.2805 618.2804 638.0272 653.3650 753.9559 807.3826 807.6090 865.0944 871.6954 911.1679 913.4553 950.7676 997.4115 1003.8142 1018.9859 1069.9517 1070.5250 1075.6486 1114.3904 1114.7516 1146.8268 1169.4523 1169.7597 1202.2050 1214.4528 1238.6458 1239.0153 1246.3631 1280.5768 1280.7626 1288.8955 1296.6380 1302.6690 1318.2045 1347.3003 1347.4114 1428.5800 1430.9412 1438.0623 1438.1167 1444.8149 1447.7722 1460.5355 2963.6524 2963.7921 2982.9018 3012.2152 3012.6626 3014.5568 3014.7678 3035.1685 3051.2334 3051.2362 3053.6377 3057.9627 3085.0081 3085.0137 3091.1272 3091.1814 7.2252 4.3611 3.9165 4.2713 3.5884 2.7336 3.7288 6.7900 3.8687 3.2066 4.6993 2.1552 4.6879 2.9693 9.8210 4.6550 2.2319 2.2562 3.1971 3.4236 3.8575 4.4581 5.2071 5.3261 5.8731 7.2693 5.3313 1.4035 1.4067 2.3739 2.6936 1.8976 1.8927 1.7523 1.9999 1.7918 4.0415 2.0593 1.9656 3.6534 1.1396 1.1330 1.1116 1.1416 1.1505 1.1383 1.1373 1.2413 1.2389 1.2026 1.2878 1.2838 1.1343 1.1716 1.1463 1.3242 1.4365 1.4368 1.0842 1.0841 1.0836 1.0835 1.0926 1.0932 1.0811 1.0649 1.0648 1.0599 1.0612 1.0605 1.0612 1.0614 1.0974 1.0932 1.0933 1.0850 1.0895 1.1047 1.1047 1.1046 1.1047 0.0053 0.0055 0.0096 0.0239 0.0274 0.0390 0.0545 0.1409 0.1555 0.1477 0.2350 0.1159 0.2577 0.1757 0.6909 0.4450 0.2517 0.2737 0.4409 0.6533 0.7884 0.9679 1.1614 1.1996 1.4086 1.8283 1.7856 0.5390 0.5406 1.0467 1.2059 0.9282 0.9305 0.9333 1.1722 1.0638 2.4725 1.3890 1.3272 2.4905 0.8338 0.8295 0.8614 0.9199 0.9275 0.9694 0.9883 1.1221 1.1205 1.1006 1.2442 1.2408 1.1102 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