Gaussian 09 GINC-KIMIK2062 CBGUSER 000013979 EM64L-G09RevD.01 20-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 326.3064999999998 0 1 AuxInfo=1/0/N:17,25,24,19,18,13,23,12,22,9,8,7,20,21,15,11,6,10,14,4,5,16,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:42S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;;s10;s6;s7s9;s2;s10s14;s1s2s3;s3;s8;s12s18;s11;s14s20;s10;s11;s22;s23s24;s7;s8;s9;s12;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24642.inp" -scrdir="/scratch/" chk=000013979.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013979 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 17 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 16 14 16 5 16 17 5 6 8 7 9 12 13 26 18 27 13 28 11 15 22 20 23 19 29 30 15 21 31 32 33 34 19 35 36 21 37 38 24 39 25 40 25 41 42 1.6766 1.4172 1.4021 1.4003 1.4298 1.4896 1.4044 1.4152 1.4043 1.3952 1.4045 1.4044 1.3917 1.0874 1.3952 1.0863 1.3951 1.0881 1.4153 1.4044 1.4043 1.4044 1.4044 1.3952 1.088 1.0861 1.368 1.3646 1.0858 1.094 1.0933 1.0937 1.3916 1.0861 1.0862 1.3952 1.088 1.0849 1.3952 1.0881 1.3951 1.0881 1.3918 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 5 5 16 5 5 6 3 3 4 4 4 9 5 5 13 4 4 18 6 6 13 11 11 15 10 10 20 6 6 19 7 7 9 2 2 15 10 10 14 1 1 2 3 3 3 32 32 33 8 8 19 12 12 18 11 11 21 14 14 20 10 10 24 11 11 25 22 22 25 23 23 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 16 17 17 6 8 8 4 7 7 9 12 12 13 26 26 18 27 27 13 28 28 15 22 22 20 23 23 19 29 29 9 30 30 15 21 21 14 31 31 2 3 3 32 33 34 33 34 34 19 35 35 18 36 36 21 37 37 20 38 38 24 39 39 25 40 40 25 41 41 24 42 42 121.6519 123.7636 118.7221 117.436 119.275 121.4478 119.2772 121.7933 117.5283 120.6784 119.278 119.274 121.448 120.0426 120.7897 119.1677 120.6782 121.797 117.5242 120.6755 120.5405 118.784 119.2729 119.2743 121.4527 119.2744 119.2745 121.4511 120.6765 120.5381 118.7854 120.0505 120.0119 119.9376 117.9443 117.9497 124.106 118.6569 120.2515 121.0895 113.8395 128.7117 117.4415 108.6172 108.7321 110.5625 109.1918 109.956 109.7482 120.0458 119.9484 120.0057 120.0482 119.9385 120.0133 120.6777 120.5372 118.785 118.0121 121.8032 120.1847 120.6828 120.5203 118.797 120.6784 120.5311 118.7905 120.0404 119.948 120.0116 120.0496 119.9494 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 14 14 16 16 17 17 5 5 17 17 5 5 5 16 16 16 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 12 12 4 4 9 9 5 5 26 26 4 4 27 27 6 6 28 28 15 15 22 22 11 11 22 22 11 11 15 15 10 10 23 23 10 10 20 20 6 6 29 29 2 2 21 21 2 2 15 15 8 8 35 35 11 11 37 37 10 10 39 39 11 11 40 40 22 22 41 41 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 14 14 16 16 5 5 5 5 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 13 13 13 13 11 11 11 11 15 15 15 15 22 22 22 22 20 20 20 20 23 23 23 23 19 19 19 19 15 15 15 15 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 15 21 1 3 4 7 4 7 1 2 1 2 32 33 34 32 33 34 3 7 3 7 9 12 9 12 18 27 18 27 13 26 13 26 13 28 13 28 19 29 19 29 9 30 9 30 19 35 19 35 7 30 7 30 20 23 20 23 14 31 14 31 24 39 24 39 21 37 21 37 25 40 25 40 18 36 18 36 10 31 10 31 20 38 20 38 12 36 12 36 14 38 14 38 25 41 25 41 24 42 24 42 23 42 23 42 59.9135 -120.0032 59.105 -119.9976 -90.0099 90.0019 93.2955 -86.6927 1.0534 -179.9985 177.7874 -3.2646 119.813 -121.4676 -0.9188 -57.0911 61.6283 -177.8229 -179.9797 0.0081 0.0093 179.9971 -0.0144 179.9955 179.9964 0.0064 -179.994 -0.2575 -0.005 179.7314 179.9875 0.0282 -0.0008 -179.9601 0.0136 -179.9993 -179.9965 -0.0094 -0.0032 179.9954 -179.993 0.0056 -0.0002 -179.9979 179.9598 -0.0379 0.0004 179.9446 -179.747 0.1972 -0.0063 179.9914 -179.9936 0.0041 -0.0001 -179.9984 179.9987 0.0003 0.0014 179.4818 -179.9973 -0.517 0.0055 179.9744 -179.9957 -0.0269 -0.0012 -179.9919 179.9971 0.0064 -0.0001 -179.9989 -179.9984 0.0028 -0.0014 -179.9848 179.9999 0.0166 -179.9126 0.6115 -0.0015 -179.4774 179.9113 -0.1416 0.0002 179.9473 0.0029 179.9862 -179.9413 0.042 0.0012 -179.9468 179.992 0.044 -0.0117 179.9907 -179.981 0.0213 -0.006 -179.9906 179.9928 0.0082 0.0118 179.9965 -179.9905 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14932 LenP2D= 46440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.96D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00277 0.00382 0.01039 0.01282 0.01615 0.01964 0.01983 0.01991 0.01999 0.02002 0.02005 0.02007 0.02085 0.02087 0.02090 0.02092 0.02093 0.02093 0.02094 0.02098 0.02107 0.02163 0.02164 0.02166 0.02168 0.02169 0.02171 0.02179 0.02180 0.02182 0.02193 0.02279 0.02346 0.02436 0.02494 0.07208 0.07221 0.07461 0.14635 0.15862 0.15902 0.15984 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16023 0.16100 0.16295 0.21576 0.21991 0.22008 0.22043 0.22129 0.22566 0.22644 0.23288 0.23631 0.23683 0.24383 0.24526 0.24685 0.24835 0.24916 0.25225 0.26076 0.27553 0.33122 0.34271 0.34368 0.34418 0.34836 0.35030 0.35035 0.35041 0.35047 0.35054 0.35127 0.35229 0.35245 0.35261 0.35265 0.35267 0.35269 0.35350 0.35406 0.37275 0.38608 0.38777 0.40434 0.41376 0.41408 0.41953 0.42150 0.43404 0.43887 0.44061 0.44585 0.44805 0.45668 0.45749 0.45787 0.45798 0.45835 0.45977 0.46397 0.46680 0.46702 0.47628 0.48497 0.50236 0.52412 0.54291 RFO step: Lambda=-4.96502068D-08. 1 2 0.00101655 0.00000092 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.21247 2.69441 2.67510 2.74602 2.60327 2.80744 2.71928 2.73924 2.70887 2.63716 2.70930 2.71102 2.69879 2.06881 2.63882 2.06939 2.63844 2.07183 2.74087 2.70778 2.71169 2.71021 2.70992 2.63803 2.07222 2.06912 2.63072 2.69480 2.06621 2.09045 2.07824 2.08189 2.70533 2.07011 2.07005 2.63611 2.07119 2.06719 2.63910 2.07173 2.63934 2.07244 2.70650 2.07026 2.07022 2.14350 2.09814 2.03685 2.14493 2.06445 2.14034 2.07838 2.08156 2.08693 2.11310 2.08397 2.07510 2.12410 2.09973 2.08329 2.10002 2.10515 2.07568 2.10218 2.10662 2.07544 2.10113 2.08547 2.07558 2.12213 2.07426 2.07776 2.13117 2.10914 2.07250 2.10154 2.09844 2.08336 2.10139 2.13950 2.01054 2.12994 2.08360 2.09371 2.10575 2.19198 2.20211 1.88892 1.93824 1.92418 1.88983 1.89346 1.90256 1.91549 2.10199 2.09557 2.08559 2.09653 2.09871 2.08792 2.11060 2.07881 2.09376 2.08243 2.07401 2.12674 2.10680 2.07518 2.10119 2.10766 2.07506 2.10046 2.10075 2.09636 2.08607 2.09781 2.09838 2.08699 0.92787 -2.29814 0.17133 -2.98957 -1.77310 1.42852 1.45274 -1.62882 0.08643 -3.03571 3.13837 0.01623 1.58477 -2.59924 -0.50352 -1.47011 0.62906 2.72478 -3.07433 0.00630 0.07524 -3.12731 -0.00904 3.13694 3.12487 -0.01234 -3.13787 0.02353 0.01177 -3.11002 3.08404 -0.07613 0.00359 3.12660 0.00197 -3.13715 3.13905 -0.00007 0.00376 -3.14131 -3.13334 0.00477 -0.01092 3.13212 -3.13376 0.00928 -0.00244 -3.13480 3.11904 -0.01331 0.00805 -3.13501 -3.13605 0.00408 0.00523 -3.13663 -3.13982 0.00150 -0.01239 -3.13710 3.13275 0.00805 -0.00126 3.13455 3.13680 -0.01057 0.00460 3.14149 -3.13672 0.00018 -0.00058 -3.14026 3.14074 0.00105 0.00564 3.14021 -3.13242 0.00216 3.06155 -0.09705 0.01008 3.13466 -3.05795 0.08368 -0.00026 3.14137 -0.00641 -3.14103 3.12600 -0.00862 -0.00716 3.13439 3.13917 -0.00247 0.00008 3.13900 -3.13565 0.00327 -0.00061 -3.13991 3.13904 -0.00025 0.00088 3.14019 -3.13806 0.00125 -0.00006 -0.00004 0.00012 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00007 0.00008 0.00003 0.00002 0.00006 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00007 -0.00001 -0.00005 -0.00006 -0.00002 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 0.00000 0.00005 0.00000 0.00004 0.00013 0.00006 0.00010 0.00002 0.00003 0.00000 0.00006 0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 0.00007 0.00010 0.00012 0.00002 -0.00008 -0.00003 -0.00013 0.00003 0.00001 0.00002 0.00000 -0.00009 0.00002 -0.00001 0.00009 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00027 -0.00006 0.00057 0.00001 -0.00008 0.00001 -0.00005 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00033 -0.00005 -0.00006 0.00014 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00012 0.00017 -0.00005 0.00003 0.00000 -0.00003 -0.00017 0.00031 -0.00014 0.00001 -0.00006 -0.00006 0.00005 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00180 0.00180 -0.00104 -0.00092 0.00076 0.00076 0.00038 0.00037 -0.00056 -0.00067 -0.00016 -0.00027 -0.00113 -0.00109 -0.00109 -0.00151 -0.00148 -0.00147 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00006 0.00000 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00007 0.00002 0.00007 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00009 -0.00004 -0.00003 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 3.21220 2.69435 2.67567 2.74603 2.60319 2.80745 2.71924 2.73921 2.70886 2.63717 2.70928 2.71101 2.69877 2.06881 2.63882 2.06938 2.63845 2.07183 2.74083 2.70775 2.71169 2.71018 2.70992 2.63803 2.07221 2.06912 2.63072 2.69475 2.06621 2.09045 2.07821 2.08188 2.70531 2.07010 2.07004 2.63614 2.07118 2.06718 2.63909 2.07172 2.63933 2.07244 2.70649 2.07025 2.07021 2.14317 2.09809 2.03680 2.14507 2.06445 2.14033 2.07839 2.08160 2.08688 2.11311 2.08398 2.07511 2.12409 2.09972 2.08330 2.10001 2.10514 2.07572 2.10215 2.10662 2.07546 2.10110 2.08547 2.07558 2.12213 2.07426 2.07776 2.13116 2.10913 2.07252 2.10154 2.09843 2.08338 2.10138 2.13938 2.01071 2.12989 2.08363 2.09371 2.10573 2.19181 2.20242 1.88878 1.93825 1.92411 1.88977 1.89351 1.90255 1.91555 2.10200 2.09557 2.08558 2.09653 2.09872 2.08791 2.11058 2.07885 2.09374 2.08247 2.07404 2.12668 2.10680 2.07519 2.10118 2.10766 2.07506 2.10046 2.10075 2.09637 2.08606 2.09781 2.09840 2.08697 0.92967 -2.29633 0.17029 -2.99049 -1.77234 1.42928 1.45312 -1.62845 0.08587 -3.03638 3.13822 0.01596 1.58364 -2.60033 -0.50461 -1.47162 0.62759 2.72331 -3.07434 0.00629 0.07521 -3.12734 -0.00903 3.13695 3.12489 -0.01231 -3.13788 0.02351 0.01173 -3.11005 3.08404 -0.07608 0.00359 3.12666 0.00198 -3.13717 3.13906 -0.00009 0.00377 -3.14131 -3.13333 0.00477 -0.01091 3.13214 -3.13380 0.00926 -0.00243 -3.13478 3.11906 -0.01329 0.00804 -3.13503 -3.13604 0.00408 0.00525 -3.13660 -3.13981 0.00153 -0.01244 -3.13715 3.13272 0.00801 -0.00129 3.13456 3.13676 -0.01058 0.00464 3.14147 -3.13668 0.00014 -0.00058 -3.14029 3.14074 0.00104 0.00560 3.14020 -3.13244 0.00215 3.06157 -0.09702 0.01008 3.13467 -3.05788 0.08370 -0.00019 3.14139 -0.00639 -3.14103 3.12601 -0.00862 -0.00726 3.13435 3.13914 -0.00244 0.00009 3.13902 -3.13567 0.00326 -0.00062 -3.13993 3.13905 -0.00026 0.00088 3.14021 -3.13806 0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000011 0.004669 0.001016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.709385e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 17 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 16 14 16 5 16 17 5 6 8 7 9 12 13 26 18 27 13 28 11 15 22 20 23 19 29 30 15 21 31 32 33 34 19 35 36 21 37 38 24 39 25 40 25 41 42 1.7 1.4258 1.4156 1.4531 1.3776 1.4856 1.439 1.4495 1.4335 1.3955 1.4337 1.4346 1.4281 1.0948 1.3964 1.0951 1.3962 1.0964 1.4504 1.4329 1.435 1.4342 1.434 1.396 1.0966 1.0949 1.3921 1.426 1.0934 1.1062 1.0998 1.1017 1.4316 1.0955 1.0954 1.395 1.096 1.0939 1.3966 1.0963 1.3967 1.0967 1.4322 1.0955 1.0955 -DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 14 5 5 16 5 5 6 3 3 4 4 4 9 5 5 13 4 4 18 6 6 13 11 11 15 10 10 20 6 6 19 7 7 9 2 2 15 10 10 14 1 1 2 3 3 3 32 32 33 8 8 19 12 12 18 11 11 21 14 14 20 10 10 24 11 11 25 22 22 25 23 23 24 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 16 17 17 6 8 8 4 7 7 9 12 12 13 26 26 18 27 27 13 28 28 15 22 22 20 23 23 19 29 29 9 30 30 15 21 21 14 31 31 2 3 3 32 33 34 33 34 34 19 35 35 18 36 36 21 37 37 20 38 38 24 39 39 25 40 40 25 41 41 24 42 42 122.8134 120.2146 116.703 122.8954 118.284 122.6322 119.0823 119.2646 119.5721 121.0719 119.4029 118.8945 121.702 120.3054 119.3636 120.3224 120.6163 118.9276 120.4463 120.7003 118.9139 120.3857 119.4885 118.9219 121.5894 118.8461 119.0471 122.1068 120.8449 118.7452 120.4096 120.2315 119.3676 120.4008 122.5844 115.1956 122.0364 119.3816 119.9605 120.6508 125.5914 126.1714 108.2269 111.0528 110.2472 108.2793 108.4871 109.0089 109.7495 120.4351 120.0675 119.4953 120.1224 120.2473 119.6291 120.9286 119.1072 119.9636 119.3147 118.8321 121.8532 120.7106 118.8993 120.3892 120.7602 118.8921 120.3476 120.3643 120.1126 119.5229 120.1958 120.2285 119.5755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 16 16 14 14 16 16 17 17 5 5 17 17 5 5 5 16 16 16 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 12 12 4 4 9 9 5 5 26 26 4 4 27 27 6 6 28 28 15 15 22 22 11 11 22 22 11 11 15 15 10 10 23 23 10 10 20 20 6 6 29 29 2 2 21 21 2 2 15 15 8 8 35 35 11 11 37 37 10 10 39 39 11 11 40 40 22 22 41 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 14 14 16 16 5 5 5 5 16 16 16 16 17 17 17 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 13 13 13 13 11 11 11 11 15 15 15 15 22 22 22 22 20 20 20 20 23 23 23 23 19 19 19 19 15 15 15 15 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 15 21 1 3 4 7 4 7 1 2 1 2 32 33 34 32 33 34 3 7 3 7 9 12 9 12 18 27 18 27 13 26 13 26 13 28 13 28 19 29 19 29 9 30 9 30 19 35 19 35 7 30 7 30 20 23 20 23 14 31 14 31 24 39 24 39 21 37 21 37 25 40 25 40 18 36 18 36 10 31 10 31 20 38 20 38 12 36 12 36 14 38 14 38 25 41 25 41 24 42 24 42 23 42 23 53.163 -131.6735 9.8166 -171.2898 -101.5913 81.8482 83.2358 -93.3247 4.9521 -173.9334 179.8156 0.9301 90.8006 -148.9256 -28.8498 -84.2312 36.0426 156.1184 -176.1463 0.361 4.311 -179.1817 -0.5177 179.7336 179.0416 -0.7071 -179.7865 1.3483 0.6743 -178.1909 176.7022 -4.362 0.2054 179.1413 0.1131 -179.7455 179.8546 -0.0041 0.2155 -179.9838 -179.5272 0.2735 -0.6256 179.4575 -179.5512 0.532 -0.1398 -179.6107 178.708 -0.7628 0.4611 -179.6229 -179.6823 0.2337 0.2995 -179.7158 -179.8986 0.086 -0.7101 -179.7424 179.4935 0.4612 -0.0724 179.5967 179.7252 -0.6057 0.2634 179.9943 -179.7208 0.0101 -0.0332 -179.9239 179.951 0.0603 0.3229 179.9209 -179.4744 0.1236 175.4141 -5.5604 0.5775 179.603 -175.2076 4.7946 -0.0149 179.9873 -0.3674 -179.9679 179.1065 -0.494 -0.4105 179.5872 179.8609 -0.1414 0.0046 179.8515 -179.6596 0.1873 -0.0351 -179.9037 179.854 -0.0146 0.0503 179.9197 -179.7975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3064999999998 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2.147453 4.076948 3.036407 5.200471 3.476555 4.495188 5.454073 6.675972 6.994288 6.370174 4.738255 4.289062 5.392542 3.014451 1.106217 5.788755 6.617212 6.123604 4.743082 7.881009 8.402367 9.115075 9.348066 3.268875 4.091593 6.480623 7.263327 5.376736 5.480194 0.000000 4.374904 2.324548 2.132468 4.011599 3.375012 5.377070 4.364838 3.838432 6.044782 5.655742 6.172584 6.309188 5.633811 3.542913 4.366141 2.703265 1.099759 5.056184 6.181490 5.565864 4.295771 6.725475 7.561414 7.984191 8.353815 4.426674 3.072033 7.111333 7.335157 6.477061 4.326785 1.790172 0.000000 4.832986 3.659936 2.108915 2.971339 2.563530 4.101239 3.469613 3.103533 4.721072 7.185913 7.802417 5.022336 4.470430 5.039908 5.805492 3.361286 1.101689 4.236121 5.079907 7.192302 5.857519 8.179358 9.217586 9.503347 9.972016 3.814962 2.832623 5.715993 5.964036 5.342340 5.565628 1.797592 1.800556 0.000000 5.958961 6.286548 4.969181 3.452091 4.680081 3.945331 5.905263 2.163975 5.378852 8.149503 9.375391 3.436049 6.198435 7.153772 6.934423 5.549161 5.301853 1.095454 2.189464 9.496985 8.498509 8.379773 10.595778 9.706618 10.744078 6.826423 2.500191 5.994880 4.346407 7.276277 6.014306 6.364151 5.364078 4.779679 0.000000 7.134948 8.035309 6.251062 3.946988 5.385446 3.455995 6.197564 3.440099 4.667552 10.182686 11.405166 2.165489 5.897739 9.036979 8.916179 7.003394 6.736644 2.190891 1.095421 11.454182 10.366680 10.423752 12.661491 11.764839 12.824869 7.273049 4.347931 4.825356 2.502849 6.825751 7.990569 7.648550 7.137151 6.049968 2.512518 0.000000 6.176697 4.567749 6.764829 9.118436 8.065515 10.432519 8.486864 9.098679 10.742705 3.475286 2.188021 11.541131 9.867127 3.432438 3.943722 5.727022 6.862812 10.338604 11.504105 1.096024 2.162048 4.668999 2.741604 4.925803 4.131905 7.881969 8.218571 11.798227 12.526726 10.333565 5.037042 6.711279 6.314026 7.935124 10.521583 12.466082 0.000000 4.654993 2.583635 4.542873 7.009481 5.846817 8.297410 6.210055 7.165447 8.536661 3.945079 3.464664 9.486873 7.618570 2.175944 3.437989 3.756898 4.523401 8.497498 9.577437 2.180188 1.093907 5.379942 4.685789 6.200445 5.910835 5.586645 6.380012 9.599779 10.449884 8.094527 4.334430 4.241629 4.152712 5.612004 8.834394 10.597252 2.519767 0.000000 5.051218 5.109637 6.582511 7.738162 7.490584 8.929982 8.435610 7.128790 9.738657 2.186675 3.475405 9.479903 9.519030 4.111636 2.727887 5.432881 7.289719 7.816259 8.990396 4.666317 4.924660 1.096311 3.936938 2.168245 3.451805 8.488251 6.312596 10.682695 10.450348 10.318398 2.511886 7.945939 6.703894 8.015152 7.636267 9.644676 5.623277 5.995314 0.000000 7.400080 6.288252 8.512808 10.632456 9.767081 11.947648 10.320346 10.412959 12.389831 3.476139 2.186063 12.912798 11.650197 4.903069 4.672464 7.316979 8.781341 11.501484 12.717531 2.738038 4.127028 3.937326 1.096689 3.450511 2.168230 9.837768 9.489736 13.427467 13.910353 12.179367 5.630903 8.841145 8.129202 9.809589 11.524142 13.584833 2.511916 4.853629 5.033620 0.000000 7.241362 7.130931 8.882582 10.208235 9.866464 11.400763 10.722685 9.622512 12.149051 3.454800 3.945911 11.968809 11.841084 5.878206 4.664900 7.660277 9.500574 10.297994 11.473766 5.379845 6.196569 2.164652 3.438120 1.095533 2.190388 10.647190 8.779255 13.089442 12.925166 12.569811 4.840378 10.034873 8.836786 10.303319 10.062662 12.094685 6.003628 7.277946 2.500776 4.347663 0.000000 8.189117 7.588263 9.668371 11.436086 10.816338 12.706865 11.517808 11.017347 13.301337 3.948800 3.455213 13.478241 12.758247 6.175419 5.381610 8.408254 10.112417 11.900286 13.117535 4.672477 5.900365 3.439815 2.165985 2.190944 1.095513 11.213648 10.107728 14.297239 14.462884 13.376960 6.010356 10.403661 9.416641 11.052645 11.767397 13.856581 4.839916 6.841771 4.348563 2.502310 2.512778 0.000000 0.5122596 0.0903807 0.0842948 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= 280 280 280 280 280 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 14388 LenP2D= 44335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1374.82974148023 -1374.90261986032 -0.072878380088 -1375.02306245495 -0.120442594631 -1374.44958701779 0.573475437151 -1375.12340939410 -0.673822376301 -1375.16485354364 -0.041444149543 -1375.16823200822 -0.003378464578 -1375.16864201986 -0.000410011646 -1375.16869264132 -0.000050621453 -1375.16870701128 -0.000014369962 -1375.16873767346 -0.000030662183 -1375.16875483943 -0.000017165972 -1375.16874947111 0.000005368327 -1375.16875540898 -0.000005937876 -1375.16875562965 -0.000000220669 -1375.16875563303 -0.000000003381 -1375.16875563364 -0.000000000612 -1375.16875563373 -0.000000000084 -1375.16875563380 -0.000000000068 -1375.16875563 19 1.370586685406e+03 -7.488840698726e+03 2.608019276062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48174873e-01 -6.92752828e-01 -1.27356489e+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 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018519545 -0.006060154 0.019775529 -0.013670516 0.013783086 -0.039458117 0.066572146 0.022217543 -0.000911601 0.013366204 -0.001943034 -0.003595331 -0.018576802 0.026058022 0.012916192 -0.010397876 -0.001589020 0.002874531 0.013767788 0.005621594 -0.005749374 0.014350245 -0.020922405 -0.003063431 -0.014713484 0.017184102 0.002784425 -0.009147544 -0.007122996 -0.005621835 0.010367103 0.005252549 0.005943573 -0.001035246 -0.023134468 0.002477603 -0.022076996 -0.009152384 0.006262166 -0.048634822 -0.004986759 -0.011480729 -0.004224120 -0.010175584 -0.006184088 -0.015749856 -0.017877650 0.001527746 0.002850183 0.000683659 0.007087284 0.021457227 0.009351162 -0.007636970 -0.024478220 -0.006956071 0.007954323 -0.004564328 0.021397265 0.003159202 0.041162662 0.021974839 0.019482216 0.005234538 -0.022099522 -0.005290407 0.018481013 -0.013284113 0.002796673 -0.020673893 -0.011319003 -0.011362705 0.019760256 0.013513770 0.011583703 0.004847130 0.004195472 -0.000515731 0.003921435 0.006378207 -0.000761408 -0.004234993 -0.004013467 0.001855954 -0.005871650 0.000994377 0.001658237 -0.004397813 0.004090437 0.001118750 -0.005094654 -0.002727190 -0.001739802 0.001858575 0.004879943 -0.005281531 0.005238845 -0.002177683 -0.006628313 -0.004316084 -0.001787832 0.000430816 0.004862773 -0.003993956 -0.000802916 -0.001675915 -0.006059040 0.001180028 0.004932436 0.000716196 0.002366399 -0.004175717 0.004148402 0.001052005 -0.005558056 -0.000903685 -0.002328176 0.002771836 0.004711932 0.002595821 0.000310661 -0.006201910 -0.001775247 0.005675073 -0.002664627 0.001304535 0.066572146 0.013478714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.20846040393 -1375.20852545408 -0.000065050151 -1375.20852525904 0.000000195043 -1375.20852562530 -0.000000366256 -1375.20852571049 -0.000000085192 -1375.20852572413 -0.000000013644 -1375.20852572435 -0.000000000214 -1375.20852572440 -0.000000000049 -1375.20852572445 -0.000000000050 -1375.20852572 9 1.369139279302e+03 -7.361442513579e+03 2.545309227620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74104 1.22736 0.97751 1.00904 1.07155 0.84605 1.80888 1.79805 1.78900 0.20966 0.21210 0.21354 0.82822 0.67709 0.56476 0.88727 0.73629 0.33682 1.13228 0.85942 0.93947 0.89978 0.97953 1.26833 1.19977 0.18953 0.44762 0.38504 1.15915 0.83110 0.81233 0.74340 0.95305 1.15686 0.97634 0.08182 0.38304 0.08621 1.17434 0.81374 0.75332 0.47651 0.89357 0.89095 0.82562 -0.16078 -0.02212 0.12519 1.17436 0.81387 0.75823 0.35871 0.79735 0.92250 0.85043 -0.10389 -0.05727 0.13832 1.17435 0.81380 0.75537 0.45192 0.88933 0.89881 0.81876 -0.24677 -0.03240 0.07446 1.17439 0.81401 0.75513 0.54595 0.89769 0.90690 0.80884 0.09978 0.17916 0.16767 1.17436 0.81399 0.75222 0.55235 0.92004 0.88835 0.80878 0.19152 0.04903 0.21019 1.17438 0.81399 0.75304 0.57166 0.91325 0.88972 0.80825 0.19496 0.14104 0.19818 1.17436 0.81383 0.75530 0.45403 0.90990 0.91289 0.78214 -0.18681 -0.20531 0.19126 1.17435 0.81386 0.75564 0.44953 0.91700 0.90718 0.78357 -0.15923 -0.20918 0.18658 1.17438 0.81399 0.75269 0.55988 0.90983 0.88700 0.81492 0.18664 0.10334 0.22226 1.17440 0.81414 0.75419 0.52947 0.88732 0.90618 0.81664 0.02674 0.10775 0.21197 1.17444 0.81400 0.77296 0.31036 0.73496 0.95670 0.83889 -0.09808 -0.11657 0.18806 1.17433 0.81395 0.75034 0.55369 0.92243 0.92327 0.78591 0.12779 0.20931 0.25010 1.17465 0.81409 0.78628 0.49576 0.77725 0.78854 0.89301 0.23048 0.22016 0.13959 1.17427 0.81433 0.73555 0.70891 0.97945 0.93518 0.76866 0.20401 0.20781 0.10449 1.17441 0.81412 0.75474 0.53472 0.88965 0.90540 0.80922 0.03088 0.12465 0.21528 1.17441 0.81415 0.75466 0.53369 0.89177 0.90758 0.80551 0.05450 0.14175 0.16241 1.17438 0.81403 0.75274 0.54671 0.92544 0.91831 0.76994 0.15254 0.10196 0.24007 1.17436 0.81407 0.75074 0.56012 0.91965 0.91867 0.78537 0.07571 0.16742 0.24424 1.17438 0.81402 0.75348 0.54884 0.93027 0.91367 0.76845 0.13380 0.13730 0.23603 1.17438 0.81403 0.75329 0.54633 0.91204 0.93069 0.76921 0.09475 0.17388 0.24119 1.17441 0.81415 0.75470 0.52991 0.91533 0.92333 0.76533 0.00030 0.12421 0.24091 1.17441 0.81416 0.75452 0.52943 0.93252 0.90561 0.76670 0.14735 -0.01994 0.23510 0.51312 0.23335 0.51480 0.23486 0.51529 0.24328 0.51549 0.24569 0.51532 0.25425 0.51058 0.21143 0.50984 0.24825 0.50855 0.23008 0.51101 0.24708 0.51587 0.25477 0.51579 0.25405 0.51526 0.24585 0.51203 0.23591 0.51567 0.24319 0.51588 0.24558 0.51600 0.25561 0.51600 0.25622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.065760 -0.300779 -0.183290 0.229664 0.347382 0.402388 -0.349506 -0.360838 -0.458476 0.398426 0.380683 -0.424942 -0.228803 0.424273 -0.511117 -0.319818 -0.632651 -0.253081 -0.240419 -0.396118 -0.410337 -0.410233 -0.409784 -0.242577 -0.239876 0.253523 0.250337 0.241434 0.238825 0.230429 0.277989 0.241909 0.261363 0.241913 0.229362 0.230155 0.238892 0.252066 0.241145 0.238544 0.228397 0.227783 0.00000 -5.39718435e-01 2.28334425e-01 -1.09362465e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3718 0.5804 -2.7797 3.1537 -123.5744 -134.3113 -157.0120 1.2897 -0.0167 0.5766 14.7249 3.9880 -18.7128 1.2897 -0.0167 0.5766 8.4350 35.6896 -35.0775 0.5067 -1.2361 52.2402 -24.6927 18.8122 -14.1931 -29.8837 -12603.4451 -1893.2930 -989.3182 -43.3759 -352.1946 -184.3893 1.0995 -289.5434 -36.7230 -2399.4749 -2693.4108 -489.2999 -22.4322 -39.7475 -113.8257 0 -1375.2085257 6.281E-9 2.558E-5 10.9475686,2.9649479,-13.9125165,0.9588538,-0.0123803,0.4286903 C01 [X(C22H17N1O1S1)] -0.5397184 0.2283344 -1.0936246 @ 0.000019573 0.000017905 -0.000053762 0.000128652 0.000023421 -0.000076692 0.000014186 0.000017094 -0.000001688 -0.000001069 0.000002507 0.000004487 0.000012175 -0.000024791 -0.000015918 -0.000002859 -0.000002713 -0.000000181 -0.000013995 -0.000002308 0.000012602 0.000000129 0.000015970 0.000004842 0.000001372 -0.000016324 -0.000005414 0.000007497 0.000011614 -0.000001566 -0.000000305 -0.000008222 0.000004029 0.000001667 0.000009413 0.000002482 0.000013741 0.000003588 -0.000000170 -0.000060665 0.000013432 -0.000009428 0.000007695 0.000003077 -0.000000376 -0.000137938 -0.000064513 0.000152341 0.000003834 0.000007651 -0.000014593 -0.000010395 -0.000003323 -0.000000438 0.000012799 -0.000003104 -0.000008836 0.000005509 0.000003747 -0.000002615 0.000006057 -0.000013867 0.000014560 -0.000007452 0.000006361 -0.000003170 -0.000009905 0.000007026 -0.000001897 0.000011474 0.000007710 -0.000003154 -0.000005085 -0.000011833 0.000000245 -0.000001204 -0.000002021 0.000001267 -0.000001053 -0.000005204 -0.000004071 0.000001216 -0.000000741 0.000002481 0.000001464 -0.000004982 -0.000003627 -0.000003300 -0.000006671 0.000002924 0.000003504 -0.000000867 -0.000003474 -0.000002373 0.000002035 0.000000612 0.000000019 0.000004388 0.000007772 0.000002178 0.000001545 0.000012006 0.000002664 0.000003537 -0.000003415 0.000000497 0.000001004 -0.000002950 -0.000004315 0.000002964 0.000002720 0.000001275 0.000002666 0.000001967 0.000003381 -0.000000363 -0.000003969 0.000000235 -0.000000378 0.000001641 -0.000000518 0.000000828 -0.000005068 -0.000000362 0.000002739 -0.000002507 326.3064999999998 AuxInfo=1/0/N:17,25,24,19,18,13,23,12,22,9,8,7,20,21,15,11,6,10,14,4,5,16,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:42S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;;s10;s6;s7s9;s2;s10s14;s1s2s3;s3;s8;s12s18;s11;s14s20;s10;s11;s22;s23s24;s7;s8;s9;s12;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000013979 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H17NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.3064999999998 0 1 AuxInfo=1/0/N:17,25,24,19,18,13,23,12,22,9,8,7,20,21,15,11,6,10,14,4,5,16,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:42S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;;s10;s6;s7s9;s2;s10s14;s1s2s3;s3;s8;s12s18;s11;s14s20;s10;s11;s22;s23s24;s7;s8;s9;s12;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25698.inp" -scrdir="/scratch/" chk=000013979-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013979 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000348 0.000052 0.080453 0.026682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.430513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.7854913169 292 680 292 90 90 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3064999999998 AuxInfo=1/0/N:17,25,24,19,18,13,23,12,22,9,8,7,20,21,15,11,6,10,14,4,5,16,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:42S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;;s10;s6;s7s9;s2;s10s14;s1s2s3;s3;s8;s12s18;s11;s14s20;s10;s11;s22;s23s24;s7;s8;s9;s12;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.773980 0.000000 2.748089 2.263098 0.000000 3.865800 4.591998 2.495322 0.000000 3.116439 3.640533 1.453131 1.438982 0.000000 4.870391 5.957744 3.809117 1.449543 2.479635 0.000000 3.608872 4.405062 2.461844 2.467998 1.395526 2.847254 0.000000 4.225556 4.613075 2.924435 1.433474 2.519952 2.485154 3.790729 0.000000 5.186085 6.441796 4.286977 2.489430 2.835347 1.433701 2.448852 3.792351 0.000000 4.503914 3.766895 5.744678 7.517819 6.898376 8.825719 7.692966 7.152179 9.453313 0.000000 5.358377 4.250982 6.435121 8.476547 7.675944 9.801006 8.329325 8.232220 10.309225 1.450406 0.000000 5.927704 7.038028 4.978085 2.483733 3.787456 1.434609 4.281710 2.839550 2.505056 9.650680 10.737786 0.000000 4.652429 5.798506 3.775802 2.858859 2.449174 2.459441 1.428139 4.291886 1.396204 8.954395 9.653499 3.778101 0.000000 3.190584 1.425820 3.620462 5.797185 4.918765 7.150234 5.634397 5.692455 7.648629 2.438958 2.830332 8.171865 7.000451 0.000000 3.324864 2.471610 4.329541 6.109139 5.487883 7.439369 6.341815 5.782673 8.084106 1.432894 2.490566 8.296169 7.611471 1.392115 0.000000 1.699967 1.415603 1.377592 3.422725 2.454413 4.710915 3.243206 3.674381 5.154244 4.510977 5.222904 5.836620 4.566461 2.494885 3.126853 0.000000 4.126126 2.629101 1.485632 3.304646 2.501778 4.573442 3.363685 3.491870 5.089489 6.269486 6.799580 5.633373 4.607570 4.023674 4.910289 2.515532 0.000000 5.392109 5.930576 4.320118 2.458390 3.788838 2.849994 4.926233 1.396405 4.283511 8.147613 9.322756 2.450333 5.126992 6.922966 6.847668 5.020651 4.783000 0.000000 6.150461 7.031403 5.182978 2.851648 4.290028 2.461810 5.127250 2.454535 3.778892 9.359081 10.531955 1.395988 4.921234 8.080237 8.047843 5.966774 5.721546 1.431597 0.000000 5.243745 3.694351 5.927994 8.203515 7.226981 9.531904 7.750542 8.121617 9.918652 2.483491 1.434183 10.592236 9.126142 2.434627 2.847700 4.825281 6.132076 9.332894 10.509671 0.000000 4.291549 2.407835 4.609692 6.966023 5.930577 8.293823 6.446893 6.973328 8.653794 2.851877 2.461576 9.400920 7.845260 1.426027 2.465290 3.600275 4.780483 8.246422 9.384983 1.394971 0.000000 5.253927 4.973075 6.736585 8.195776 7.770535 9.443900 8.636421 7.685360 10.166295 1.434962 2.485131 10.115720 9.806966 3.762174 2.503285 5.518639 7.352292 8.502522 9.703211 3.788920 4.286545 0.000000 6.640887 5.684721 7.863108 9.857908 9.085838 11.168734 9.722813 9.569858 11.681446 2.485926 1.434026 12.071049 11.028605 4.264055 3.793221 6.634133 8.221532 10.605453 11.824416 2.509886 3.781795 2.840640 0.000000 6.529447 6.208690 8.077455 9.587913 9.132821 10.827747 9.952358 9.077460 11.524369 2.460968 2.850455 11.495409 11.129521 4.899852 3.776956 6.836646 8.648009 9.869606 11.069895 4.284328 5.125453 1.396551 2.452374 0.000000 7.139251 6.510584 8.576558 10.347901 9.726717 11.627112 10.446564 9.940508 12.228167 2.853371 2.460866 12.411318 11.693038 5.104179 4.286134 7.320677 9.035116 10.848355 12.065927 3.782068 4.922411 2.454335 1.396678 1.432219 0.000000 3.627787 4.184173 2.668842 3.454975 2.155063 3.941979 1.094767 4.672036 3.439628 7.497151 7.958791 5.376412 2.194717 5.344240 6.216477 3.211442 3.458588 5.897742 6.194988 7.244505 5.946794 8.553891 9.333841 9.809646 10.163110 0.000000 3.919589 3.828195 2.568945 2.184633 2.750939 3.473795 4.139661 1.095071 4.669700 6.253340 7.320324 3.934426 4.930843 4.834556 4.896266 3.133854 3.004921 2.167689 3.450867 7.233606 6.126249 6.817202 8.649583 8.201939 9.032032 4.836378 0.000000 6.152493 7.531944 5.383190 3.478158 3.931713 2.185748 3.446585 4.667588 1.096367 10.479928 11.353737 2.730169 2.167942 8.722404 9.126143 6.230686 6.148856 4.917890 4.120482 10.979222 9.724369 11.147877 12.712758 12.498791 13.231576 4.350943 5.622325 0.000000 6.787780 8.045479 5.945150 3.473262 4.661287 2.184875 4.914163 3.936105 2.727648 10.658738 11.743488 1.096572 4.118026 9.183047 9.314656 6.803634 6.602582 3.449040 2.168171 11.589150 10.392096 11.103678 13.071245 12.474028 13.401822 5.993040 5.030935 2.492841 0.000000 5.329113 6.525327 4.644471 3.953664 3.433154 3.454631 2.184532 5.386739 2.166909 9.659204 10.265066 4.668678 1.094931 7.681919 8.362698 5.342954 5.424009 6.197709 5.898956 9.665598 8.402257 10.551642 11.617003 11.836436 12.330399 2.517846 6.007584 2.504856 4.825498 0.000000 2.995104 2.731823 4.080878 5.476834 5.079625 6.772222 6.061132 5.017144 7.535959 2.193977 3.483513 7.505736 7.232762 2.164593 1.093393 2.969618 4.809877 5.972952 7.170971 3.941027 3.455804 2.744441 4.676069 4.134795 4.932942 6.121073 4.162850 8.548580 8.523294 8.062338 0.000000 4.593861 2.948154 2.147452 4.076948 3.036407 5.200471 3.476554 4.495188 5.454073 6.675973 6.994288 6.370174 4.738255 4.289062 5.392543 3.014451 1.106216 5.788755 6.617211 6.123605 4.743083 7.881009 8.402367 9.115075 9.348067 3.268874 4.091593 6.480623 7.263326 5.376735 5.480194 0.000000 4.374904 2.324548 2.132467 4.011599 3.375011 5.377071 4.364837 3.838432 6.044782 5.655742 6.172584 6.309188 5.633811 3.542913 4.366141 2.703265 1.099759 5.056184 6.181490 5.565864 4.295771 6.725475 7.561414 7.984191 8.353815 4.426674 3.072033 7.111334 7.335157 6.477061 4.326785 1.790172 0.000000 4.832986 3.659936 2.108914 2.971339 2.563529 4.101240 3.469612 3.103533 4.721072 7.185912 7.802417 5.022336 4.470430 5.039908 5.805492 3.361286 1.101688 4.236121 5.079906 7.192302 5.857519 8.179357 9.217586 9.503347 9.972016 3.814961 2.832623 5.715994 5.964036 5.342339 5.565628 1.797592 1.800556 0.000000 5.958960 6.286548 4.969181 3.452092 4.680081 3.945331 5.905263 2.163975 5.378853 8.149503 9.375390 3.436049 6.198435 7.153772 6.934422 5.549161 5.301854 1.095455 2.189465 9.496986 8.498509 8.379772 10.595778 9.706617 10.744078 6.826423 2.500191 5.994881 4.346408 7.276278 6.014305 6.364151 5.364078 4.779680 0.000000 7.134946 8.035309 6.251061 3.946988 5.385445 3.455994 6.197564 3.440098 4.667552 10.182685 11.405165 2.165489 5.897739 9.036978 8.916179 7.003393 6.736644 2.190891 1.095421 11.454182 10.366680 10.423752 12.661490 11.764839 12.824869 7.273048 4.347930 4.825356 2.502850 6.825751 7.990569 7.648549 7.137151 6.049967 2.512518 0.000000 6.176698 4.567749 6.764829 9.118436 8.065515 10.432519 8.486864 9.098679 10.742705 3.475286 2.188021 11.541131 9.867127 3.432438 3.943722 5.727022 6.862813 10.338605 11.504104 1.096024 2.162048 4.668999 2.741604 4.925803 4.131905 7.881969 8.218571 11.798227 12.526727 10.333565 5.037042 6.711279 6.314026 7.935124 10.521583 12.466082 0.000000 4.654993 2.583635 4.542873 7.009481 5.846817 8.297410 6.210055 7.165447 8.536661 3.945079 3.464664 9.486872 7.618570 2.175944 3.437988 3.756898 4.523402 8.497498 9.577437 2.180188 1.093908 5.379942 4.685789 6.200445 5.910835 5.586645 6.380012 9.599780 10.449884 8.094527 4.334430 4.241629 4.152711 5.612004 8.834394 10.597252 2.519767 0.000000 5.051218 5.109637 6.582512 7.738162 7.490584 8.929982 8.435610 7.128790 9.738657 2.186675 3.475404 9.479904 9.519031 4.111636 2.727887 5.432881 7.289720 7.816260 8.990396 4.666316 4.924660 1.096310 3.936938 2.168244 3.451806 8.488251 6.312597 10.682696 10.450349 10.318398 2.511887 7.945939 6.703894 8.015152 7.636267 9.644676 5.623276 5.995314 0.000000 7.400081 6.288252 8.512809 10.632456 9.767081 11.947648 10.320346 10.412958 12.389831 3.476140 2.186064 12.912798 11.650197 4.903069 4.672464 7.316979 8.781342 11.501484 12.717531 2.738038 4.127028 3.937326 1.096689 3.450511 2.168230 9.837768 9.489736 13.427467 13.910354 12.179366 5.630903 8.841145 8.129202 9.809589 11.524141 13.584832 2.511916 4.853629 5.033620 0.000000 7.241362 7.130930 8.882582 10.208234 9.866463 11.400763 10.722685 9.622512 12.149051 3.454800 3.945910 11.968809 11.841084 5.878206 4.664900 7.660276 9.500575 10.297994 11.473766 5.379844 6.196568 2.164652 3.438120 1.095532 2.190388 10.647189 8.779255 13.089442 12.925166 12.569810 4.840378 10.034873 8.836785 10.303318 10.062661 12.094685 6.003628 7.277945 2.500776 4.347662 0.000000 8.189118 7.588263 9.668372 11.436086 10.816338 12.706865 11.517808 11.017347 13.301337 3.948800 3.455213 13.478241 12.758248 6.175419 5.381610 8.408254 10.112418 11.900287 13.117535 4.672477 5.900365 3.439815 2.165986 2.190944 1.095512 11.213648 10.107729 14.297240 14.462885 13.376960 6.010357 10.403661 9.416641 11.052645 11.767397 13.856581 4.839916 6.841771 4.348563 2.502310 2.512778 0.000000 C22H17NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3064999999998 AuxInfo=1/0/N:17,25,24,19,18,13,23,12,22,9,8,7,20,21,15,11,6,10,14,4,5,16,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:42S1ONC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s4;s6;;s10;s6;s7s9;s2;s10s14;s1s2s3;s3;s8;s12s18;s11;s14s20;s10;s11;s22;s23s24;s7;s8;s9;s12;s13;s15;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5122597 0.0903807 0.0842948 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= 17766 NPrTT= 90675 LenC2= 14388 LenP2D= 44335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 270 270 270 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1374.89744723492 -1374.94886643243 -0.051419197506 -1375.07378519843 -0.124918766006 -1374.53441910810 0.539366090333 -1375.16477065722 -0.630351549121 -1375.20412225407 -0.039351596849 -1375.20775801320 -0.003635759133 -1375.20820316778 -0.000445154578 -1375.20825508938 -0.000051921597 -1375.20826208162 -0.000006992244 -1375.20844941377 -0.000187332148 -1375.20846282153 -0.000013407756 -1375.20846011165 0.000002709876 -1375.20846336901 -0.000003257361 -1375.20846345403 -0.000000085016 -1375.20846346048 -0.000000006447 -1375.20846346077 -0.000000000291 -1375.20846346091 -0.000000000148 -1375.20846346092 -0.000000000003 -1375.20846346 19 1.369139576038e+03 -7.361442791403e+03 2.545309260587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 8.36D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.13D+02 2.72D+00. 126 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 9.89D-01 7.19D-02. 126 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 3.76D-04 1.62D-03. 98 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.06D-07 3.03D-05. 19 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.51D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 3.85D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 624 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.866 5.825 275.245 2.726 4.159 171.240 661.393 12.879 622.989 7.706 -2.187 367.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6582.100S 2017-04-20T14:01:28.000+02:00 -88.03067 -18.81654 -14.05523 -10.02692 -9.97084 -9.95538 -9.93690 -9.92647 -9.92519 -9.92028 -9.91802 -9.91648 -9.91541 -9.91478 -9.91399 -9.91365 -9.91324 -9.91242 -9.91222 -9.91154 -9.90921 -9.90755 -9.90737 -9.90705 -9.90625 -7.63278 -5.65676 -5.64876 -5.64353 -1.00058 -0.89081 -0.80126 -0.79587 -0.75468 -0.74847 -0.71353 -0.70378 -0.69940 -0.68050 -0.67445 -0.66266 -0.65331 -0.62451 -0.60148 -0.57382 -0.56487 -0.56401 -0.54820 -0.54158 -0.51509 -0.48811 -0.47222 -0.46538 -0.45961 -0.45805 -0.45214 -0.42811 -0.42209 -0.41643 -0.40342 -0.40152 -0.39619 -0.38840 -0.38162 -0.37976 -0.37623 -0.36938 -0.36510 -0.36232 -0.35399 -0.35222 -0.34591 -0.33999 -0.33414 -0.31940 -0.30932 -0.30580 -0.30312 -0.29845 -0.29531 -0.28391 -0.26457 -0.26016 -0.24971 -0.23015 -0.21774 -0.20656 -0.19642 -0.18926 -0.17394 -0.08077 -0.07174 -0.05117 -0.04895 -0.03603 -0.01782 -0.01088 0.03742 0.04711 0.05717 0.06764 0.08687 0.09225 0.09918 0.10566 0.10965 0.11282 0.11846 0.12479 0.12803 0.12863 0.12929 0.13296 0.13426 0.13828 0.14083 0.14715 0.15355 0.15684 0.16554 0.17644 0.18439 0.18801 0.19539 0.20318 0.20661 0.21688 0.21799 0.22239 0.22755 0.23684 0.24152 0.24360 0.24890 0.25130 0.26230 0.26391 0.26564 0.26863 0.27793 0.28668 0.29739 0.29938 0.30295 0.30658 0.31849 0.32408 0.32718 0.33517 0.33906 0.34229 0.34707 0.34887 0.35276 0.35474 0.35778 0.36228 0.36746 0.36900 0.37294 0.37365 0.37637 0.37976 0.38128 0.38550 0.38784 0.39417 0.39512 0.39890 0.40293 0.40631 0.41536 0.41548 0.42008 0.42194 0.42993 0.43061 0.44300 0.44785 0.45089 0.45276 0.46138 0.46769 0.47002 0.48526 0.49011 0.49673 0.50803 0.51221 0.54328 0.55510 0.55746 0.55948 0.57116 0.57329 0.58109 0.58812 0.59200 0.60200 0.62094 0.62205 0.63398 0.63751 0.64704 0.66252 0.67430 0.68568 0.70039 0.70876 0.72716 0.73185 0.74678 0.75510 0.76190 0.77060 0.77480 0.78480 0.81244 0.81607 0.83576 0.86093 0.88527 0.90424 0.90649 0.91528 0.93177 0.93844 0.95428 0.96089 0.96731 0.97075 0.97817 0.99162 0.99412 0.99818 1.00921 1.02627 1.05110 1.05310 1.08021 1.08936 1.11056 1.12145 1.14038 1.15934 1.16351 1.18213 1.18951 1.19656 1.21264 1.22735 1.24562 1.26760 1.29060 1.29393 1.35132 1.36242 1.42758 1.43378 1.46266 1.47667 1.50401 1.74653 5.16615 5.21155 5.23598 7.42778 22.25223 22.28671 22.41347 22.45885 22.46881 22.54364 22.54748 22.56065 22.56885 22.57205 22.58486 22.61436 22.65854 22.67063 22.68952 22.69109 22.71305 22.72865 22.75771 22.76016 22.78631 22.78784 31.52082 41.53535 191.66956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.065841 -0.300815 -0.183427 0.229864 0.347496 0.402459 -0.349671 -0.360882 -0.458485 0.398374 0.380670 -0.424945 -0.228817 0.424474 -0.511151 -0.319922 -0.632666 -0.253066 -0.240419 -0.396115 -0.410359 -0.410213 -0.409773 -0.242552 -0.239898 0.253530 0.250329 0.241432 0.238821 0.230415 0.277977 0.241920 0.261372 0.241909 0.229342 0.230143 0.238884 0.252060 0.241134 0.238536 0.228393 0.227798 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O N C C C C C C C C C C C C C C C C C C C C C C 0.065841 -0.300815 -0.183427 0.229864 0.347496 0.402459 -0.096140 -0.110553 -0.217053 0.398374 0.380670 -0.186124 0.001598 0.424474 -0.233173 -0.319922 0.112535 -0.023724 -0.010276 -0.157231 -0.158299 -0.169079 -0.171237 -0.014159 -0.012100 0.00000 -5.73364179e-01 -2.12990111e-01 1.07953644e+00 3.90865693e+02 5.82536531e+00 2.75244918e+02 2.72639655e+00 4.15866190e+00 1.71239720e+02 -10.9022 -1.5468 -0.0010 0.0009 0.0018 6.6235 11.2462 20.8908 32.1047 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5432 20.4043 32.0309 35.2079 65.3442 76.2172 88.4052 123.8512 139.1442 157.9519 176.5427 183.5992 185.7862 239.7571 268.3746 295.9438 309.6069 329.2904 392.9173 403.6909 425.0622 453.5497 461.9209 470.2501 475.3443 484.0703 506.3911 512.2848 521.6141 535.0860 579.0839 588.0225 599.2478 622.9288 630.0900 661.1846 664.2467 690.9933 747.6351 758.1708 758.2877 777.6353 782.4532 786.7617 790.0208 815.5321 823.8159 859.1271 864.8032 883.1724 901.0627 908.9742 920.5014 956.0178 956.9254 965.5361 972.3808 985.6216 991.4852 992.8432 996.1508 1022.0400 1023.1343 1053.1968 1064.3077 1083.3895 1109.6570 1119.2174 1141.4136 1145.4813 1150.8132 1161.8049 1172.5918 1173.3816 1195.5178 1234.9068 1236.0914 1248.7610 1260.5131 1272.3680 1287.9860 1348.5060 1369.2028 1391.2070 1406.0161 1411.1633 1418.8113 1425.3875 1434.9396 1438.8350 1451.2319 1457.6193 1458.6545 1465.4360 1492.9713 1515.1609 1517.5409 1586.4584 1586.7703 1599.3424 1600.9347 1635.7485 1637.8392 2988.1932 3084.4733 3120.8000 3123.6357 3127.5774 3128.4687 3129.2440 3133.4042 3134.7316 3143.8023 3146.5875 3149.7768 3162.5467 3164.7326 3165.7137 3166.1528 3170.2650 5.6061 4.6380 5.9515 6.5284 5.7815 3.6635 1.4493 3.1302 4.3834 5.2765 4.1136 4.8815 4.2800 4.2609 5.7565 4.8498 4.6824 3.8258 4.0933 3.4776 3.7688 4.9770 5.3366 3.5127 2.7020 3.8579 5.6028 6.5913 5.6494 6.1411 4.9222 5.6514 5.2699 5.6116 5.7414 3.7678 3.3494 5.6062 1.3664 1.3697 4.3446 2.4525 5.2809 1.8226 5.7590 1.6157 1.3623 4.1905 1.5230 1.6903 1.8074 4.7570 1.4390 2.5624 1.7124 1.3740 1.4038 1.4043 1.3709 4.4540 1.3444 2.5472 2.2710 3.1438 3.3229 2.1480 1.3333 1.7584 1.6170 1.3573 1.5974 1.3422 1.0971 1.0846 1.5424 2.2984 1.8888 1.5971 1.6973 1.8079 3.0022 1.8364 2.3547 2.8462 2.9399 5.5709 4.4883 4.0131 3.0531 2.5909 1.5208 2.3389 2.2541 1.0950 1.2319 3.9258 3.8354 7.5479 7.7774 5.5655 5.7485 6.8943 6.8687 1.0386 1.0952 1.0859 1.0861 1.0886 1.0870 1.1022 1.0890 1.0883 1.0952 1.0921 1.0946 1.1004 1.1003 1.0930 1.0992 1.0961 0.0003 0.0011 0.0036 0.0048 0.0145 0.0125 0.0067 0.0283 0.0500 0.0776 0.0755 0.0969 0.0870 0.1443 0.2443 0.2503 0.2644 0.2444 0.3723 0.3339 0.4012 0.6032 0.6709 0.4577 0.3597 0.5326 0.8465 1.0192 0.9056 1.0360 0.9725 1.1513 1.1150 1.2830 1.3430 0.9705 0.8707 1.5771 0.4500 0.4639 1.4719 0.8738 1.9049 0.6647 2.1177 0.6331 0.5447 1.8223 0.6711 0.7768 0.8646 2.3157 0.7184 1.3799 0.9239 0.7547 0.7821 0.8037 0.7940 2.5868 0.7860 1.5676 1.4006 2.0546 2.2177 1.4854 0.9673 1.2978 1.2412 1.0493 1.2465 1.0674 0.8888 0.8799 1.2989 2.0651 1.7003 1.4674 1.5889 1.7244 2.9343 1.9676 2.6009 3.2457 3.4243 6.5363 5.3233 4.8039 3.7039 3.1603 1.8871 2.9279 2.8257 1.3855 1.6179 5.3101 5.2041 11.1926 11.5375 8.3876 8.6806 10.8686 10.8559 5.4641 6.1391 6.2315 6.2439 6.2740 6.2685 6.3590 6.2997 6.3009 6.3773 6.3707 6.3984 6.4845 6.4930 6.4541 6.4919 6.4907 0.0851 0.3207 1.3786 0.9772 0.0530 1.1588 0.3634 0.8096 0.1049 3.7339 2.6514 0.7175 1.6399 2.8008 2.4314 0.8431 0.1510 3.3087 1.8399 2.4274 3.2887 1.9419 4.0916 7.0082 27.3542 7.4628 3.1134 0.1050 0.7353 3.6377 0.9625 0.9126 9.6946 4.1318 11.0264 1.3764 3.4009 0.9872 1.3979 46.5322 3.4497 0.2989 2.0751 76.8873 2.3920 55.7857 42.0349 3.2274 32.8720 4.6119 4.2334 9.0994 3.1345 41.2017 14.9689 1.3089 4.0563 2.5687 0.4638 3.8772 0.3098 11.4958 7.1217 115.9075 446.1446 83.4270 16.7918 55.7997 23.8818 50.3568 139.6453 21.6475 3.7654 3.7570 9.0670 54.1088 9.1449 79.9918 17.5871 9.7304 41.5466 2.9626 17.0083 227.4451 51.6564 15.5582 1.0017 3.3917 6.0317 28.9806 127.1739 7.1935 20.6327 11.8962 128.4743 19.5263 13.0584 5.2518 2.4951 19.1834 37.4959 0.6535 20.4927 47.2181 16.7029 3.1700 1.5897 0.5762 1.6320 13.4447 9.1229 5.3200 33.1951 15.2629 40.3891 41.3505 40.8411 3.2484 3.9508 6.7298 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.08 -0.01 -0.01 -0.11 -0.03 -0.01 -0.11 -0.01 0.06 0.00 -0.01 -0.02 -0.06 0.01 0.06 0.06 0.01 -0.10 -0.05 0.06 0.14 -0.01 -0.05 -0.03 0.06 0.05 -0.07 0.02 0.01 -0.03 0.06 0.02 0.14 0.12 -0.02 -0.10 0.01 0.08 -0.01 -0.05 -0.02 -0.06 -0.03 -0.01 -0.02 -0.10 -0.02 -0.01 -0.14 -0.02 0.22 0.05 -0.08 0.22 0.11 -0.06 0.02 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