Gaussian 09 GINC-KIMIK2072 CBGUSER 000234130 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.24569999999983 0 1 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.1,19.1/rA:40SO1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9849.inp" -scrdir="/scratch/" chk=000234130.chk nprocshared=4 mem=3GB #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 000234130 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 32 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 5 7 8 21 6 22 23 9 10 24 11 13 12 14 25 26 27 28 29 30 15 31 16 32 17 33 18 34 19 35 20 36 19 37 20 38 39 40 1.4505 1.4564 1.7992 1.7605 1.504 1.5087 1.1261 1.5452 1.1111 1.1073 1.53 1.53 1.1234 1.4045 1.4041 1.4052 1.4028 1.1034 1.0945 1.095 1.0951 1.1014 1.0955 1.3977 1.088 1.3972 1.0877 1.3962 1.0972 1.3971 1.0966 1.3978 1.0892 1.3981 1.0887 1.3989 1.0899 1.3982 1.0894 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 6 6 22 5 5 5 9 9 10 4 4 11 4 4 12 6 6 6 25 25 26 6 6 6 28 28 29 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 5 4 5 5 7 8 21 8 21 21 6 22 23 22 23 23 9 10 24 10 24 24 11 13 13 12 14 14 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 19 37 37 20 38 38 17 39 39 18 40 40 118.7495 106.6142 109.6074 108.6959 109.4675 102.4276 111.6501 111.3467 106.8684 110.8147 108.781 107.1641 113.4424 110.7725 111.4007 108.0286 108.1253 104.6312 111.7242 111.7519 106.2408 111.4859 107.6876 107.637 119.2322 121.325 119.4418 118.729 121.7966 119.4671 112.5786 112.0045 111.3079 106.2701 106.7285 107.6102 111.2515 112.7808 111.9623 106.7647 107.6279 106.1057 120.1521 120.3019 119.5396 120.1702 120.3143 119.5154 120.1142 120.1946 119.6909 120.0489 120.5799 119.3645 120.2477 119.7661 119.9855 120.2333 119.7735 119.9931 120.3415 119.6521 120.0061 120.414 119.5628 120.0229 119.7015 120.1691 120.1285 119.6663 120.165 120.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 21 21 1 1 7 7 21 21 1 1 1 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 8 21 7 8 21 7 8 21 6 22 23 6 22 23 6 22 23 11 13 11 13 11 13 12 14 12 14 12 14 9 10 24 9 10 24 9 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 17 33 17 33 16 32 16 32 18 34 18 34 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 40 166.6385 -68.9167 47.8013 -64.2471 60.1977 176.9157 51.5289 175.9737 -67.3083 63.3991 -174.9148 -58.8861 -68.4729 53.2131 169.2419 176.3108 -62.0031 54.0256 -128.1271 52.2316 107.1307 -72.5106 -10.4338 169.9249 130.8603 -50.1275 -104.2258 74.7864 14.3229 -166.665 -65.0361 60.6593 177.7886 171.7576 -62.5469 54.5824 59.0488 -175.2557 -58.1264 60.0531 -59.6366 179.841 -65.7887 174.5216 53.9992 176.3522 56.6625 -63.8599 176.3192 -63.7468 55.8426 -57.8543 62.0797 -178.3309 60.0352 179.9692 -60.4414 -179.9772 -0.901 -0.3291 178.7471 179.9358 0.1169 0.2952 -179.5237 179.1884 -0.9521 0.1528 -179.9878 -179.1779 1.7681 -0.1729 -179.2269 0.0768 179.7748 -179.0065 0.6915 -0.1148 179.7851 -179.9754 -0.0755 -0.009 -179.7898 179.8108 0.03 0.1557 -179.6344 179.2212 -0.5689 0.2109 179.8745 -179.4864 0.1772 0.0956 179.8916 -179.8041 -0.0081 -0.245 -179.9088 179.5351 -0.1287 -0.1162 -179.9122 179.673 -0.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12265 LenP2D= 38699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.59D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00242 0.00333 0.00376 0.00425 0.00506 0.00751 0.01494 0.01608 0.01726 0.02028 0.02070 0.02082 0.02088 0.02107 0.02109 0.02112 0.02116 0.02118 0.02120 0.02122 0.02124 0.02135 0.02147 0.02171 0.02354 0.03409 0.04086 0.04395 0.04866 0.05033 0.05327 0.05467 0.05542 0.05659 0.05704 0.06223 0.06844 0.07253 0.07977 0.08504 0.10938 0.12016 0.13820 0.15094 0.15684 0.15949 0.15988 0.15997 0.16000 0.16000 0.16001 0.16003 0.16004 0.16005 0.16012 0.16038 0.16066 0.16082 0.16145 0.16776 0.17350 0.18133 0.19664 0.20956 0.21998 0.22004 0.22045 0.22090 0.23446 0.23541 0.23731 0.24946 0.25234 0.29254 0.29610 0.29987 0.30792 0.31202 0.31967 0.32453 0.32831 0.32913 0.33538 0.33601 0.33694 0.34122 0.34220 0.34240 0.34323 0.34622 0.34842 0.34890 0.34927 0.34976 0.35028 0.35063 0.35098 0.36028 0.37071 0.41541 0.41663 0.41750 0.42446 0.45162 0.45536 0.45718 0.45904 0.45941 0.46045 0.46145 0.49636 0.52562 0.93759 RFO step: Lambda=-2.86592487D-08. 1 2 3 0.00177437 0.00000177 0.00000000 0.00000086 0.00000010 0.00000010 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 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 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 3.10948 3.10204 4.13037 3.72055 2.81880 2.81249 2.08384 2.90439 2.08257 2.08575 2.92490 2.92661 2.10585 2.68867 2.69328 2.69676 2.68867 2.08518 2.09196 2.08812 2.08760 2.08716 2.08749 2.66681 2.07346 2.66096 2.06972 2.66596 2.06922 2.66501 2.06643 2.67315 2.07027 2.67436 2.06974 2.67444 2.07037 2.67272 2.07032 2.07039 2.07061 2.07087 1.85433 1.91688 1.91163 1.85502 1.84318 1.83010 1.81976 1.64503 2.14781 1.97463 1.95789 1.97217 1.75269 1.82200 1.98771 1.97444 1.93624 1.96467 1.97185 1.80566 1.95323 1.88016 1.87767 2.07759 2.13221 2.07277 2.06343 2.14737 2.07235 1.92517 1.94379 1.92154 1.89605 1.89434 1.88167 1.91831 1.92878 1.95143 1.88636 1.89334 1.88392 2.10867 2.08403 2.09026 2.10484 2.08292 2.09509 2.09830 2.08566 2.09792 2.10199 2.09391 2.08680 2.09418 2.09221 2.09679 2.09749 2.08980 2.09589 2.10371 2.08616 2.09328 2.10072 2.08874 2.09372 2.08839 2.09668 2.09808 2.08892 2.09747 2.09679 2.86225 -1.14284 0.84985 -1.16439 1.11371 3.10640 0.82665 3.10475 -1.18574 0.63811 2.76201 -1.51436 -1.62245 0.50145 2.50826 2.63080 -1.52848 0.47833 -2.04077 1.06272 2.17457 -1.00512 -0.27189 2.83161 1.22875 -1.92204 -2.98167 0.15072 -0.52942 2.60297 -1.34190 0.89151 2.91662 2.95584 -1.09394 0.93117 0.72374 2.95715 -1.30093 1.14271 -0.96405 -3.05031 -1.10046 3.07597 0.98971 3.12219 1.01544 -1.07083 2.94530 -1.25737 0.84157 -1.09852 0.98200 3.08094 0.96350 3.04402 -1.14022 3.13375 -0.03084 0.02894 -3.13565 -3.12293 -0.03612 -0.01933 3.06748 3.13796 -0.03114 0.00517 3.11925 -3.12803 -0.01973 0.00431 3.11261 -0.01768 3.12546 -3.13620 0.00695 -0.00828 3.12987 -3.12218 0.01598 -0.00141 3.13110 -3.08783 0.04468 -0.01071 3.12985 -3.11915 0.02142 -0.00352 -3.13731 3.13652 0.00273 0.00189 -3.13593 -3.13625 0.00912 0.01302 -3.13638 -3.11945 0.01434 0.00759 -3.13778 -3.13297 0.00485 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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0.00002 0.00004 0.00000 0.00002 0.00004 -0.00007 0.00006 -0.00005 0.00001 0.00016 -0.00020 -0.00005 -0.00008 -0.00012 0.00015 0.00010 -0.00008 0.00006 -0.00009 0.00005 0.00010 0.00011 -0.00005 -0.00004 -0.00004 -0.00007 0.00007 0.00004 0.00002 -0.00006 0.00006 -0.00001 0.00009 0.00008 -0.00005 -0.00006 0.00007 -0.00005 0.00005 -0.00007 -0.00004 -0.00002 -0.00001 0.00001 -0.00012 -0.00001 -0.00005 0.00007 -0.00006 -0.00012 0.00008 -0.00034 0.00000 -0.00006 0.00003 -0.00007 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00008 0.00019 0.00019 0.00015 -0.00048 0.00003 -0.00010 -0.00003 0.00010 -0.00009 0.00004 0.00025 0.00004 -0.00003 -0.00013 0.00004 -0.00016 0.00015 -0.00015 0.00001 0.00002 -0.00009 0.00006 -0.00012 0.00010 0.00003 0.00008 -0.00012 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00010 -0.00003 0.00006 -0.00004 -0.00006 -0.00004 -0.00007 0.00015 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00078 0.00086 0.00087 0.00073 0.00081 0.00082 0.00075 0.00083 0.00084 -0.00256 -0.00257 -0.00273 -0.00257 -0.00258 -0.00274 -0.00263 -0.00264 -0.00281 -0.00028 -0.00015 -0.00024 -0.00012 -0.00033 -0.00020 0.00002 0.00027 0.00004 0.00029 0.00009 0.00034 0.00032 0.00035 0.00036 0.00019 0.00022 0.00023 0.00049 0.00052 0.00053 0.00121 0.00125 0.00131 0.00126 0.00131 0.00137 0.00124 0.00128 0.00135 0.00038 0.00035 0.00047 0.00048 0.00045 0.00057 0.00042 0.00038 0.00051 0.00007 0.00011 -0.00006 -0.00001 -0.00005 -0.00009 0.00008 0.00004 0.00010 0.00020 -0.00014 -0.00004 -0.00017 -0.00020 0.00009 0.00006 0.00000 0.00005 -0.00004 0.00001 0.00008 0.00008 -0.00002 -0.00002 -0.00004 -0.00006 0.00000 -0.00002 0.00003 -0.00002 0.00006 0.00002 0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00006 0.00004 -0.00006 -0.00002 0.00000 0.00000 0.00002 -0.00010 0.00000 -0.00005 0.00005 3.10942 3.10192 4.13045 3.72020 2.81880 2.81243 2.08387 2.90431 2.08259 2.08575 2.92490 2.92664 2.10585 2.68868 2.69326 2.69671 2.68868 2.08516 2.09197 2.08813 2.08761 2.08714 2.08750 2.66680 2.07346 2.66097 2.06972 2.66597 2.06922 2.66500 2.06644 2.67316 2.07026 2.67436 2.06974 2.67442 2.07037 2.67272 2.07032 2.07039 2.07060 2.07069 1.85441 1.91707 1.91182 1.85518 1.84270 1.83013 1.81966 1.64500 2.14791 1.97454 1.95793 1.97241 1.75272 1.82197 1.98758 1.97449 1.93608 1.96482 1.97170 1.80567 1.95325 1.88006 1.87773 2.07747 2.13231 2.07280 2.06351 2.14725 2.07239 1.92516 1.94377 1.92153 1.89604 1.89443 1.88164 1.91837 1.92874 1.95137 1.88632 1.89327 1.88408 2.10865 2.08403 2.09027 2.10480 2.08296 2.09510 2.09828 2.08567 2.09793 2.10199 2.09389 2.08683 2.09417 2.09223 2.09678 2.09750 2.08980 2.09587 2.10372 2.08615 2.09329 2.10070 2.08875 2.09374 2.08841 2.09666 2.09809 2.08893 2.09745 2.09680 2.86302 -1.14198 0.85072 -1.16366 1.11452 3.10722 0.82740 3.10558 -1.18490 0.63555 2.75945 -1.51710 -1.62502 0.49887 2.50552 2.62817 -1.53112 0.47552 -2.04105 1.06257 2.17433 -1.00524 -0.27222 2.83141 1.22877 -1.92177 -2.98163 0.15101 -0.52933 2.60331 -1.34158 0.89186 2.91698 2.95603 -1.09372 0.93140 0.72423 2.95767 -1.30040 1.14391 -0.96280 -3.04900 -1.09919 3.07728 0.99108 3.12343 1.01672 -1.06948 2.94569 -1.25702 0.84205 -1.09803 0.98245 3.08152 0.96392 3.04440 -1.13972 3.13381 -0.03073 0.02888 -3.13566 -3.12297 -0.03621 -0.01925 3.06752 3.13805 -0.03094 0.00502 3.11921 -3.12820 -0.01993 0.00440 3.11267 -0.01768 3.12551 -3.13624 0.00695 -0.00820 3.12996 -3.12220 0.01595 -0.00145 3.13104 -3.08783 0.04466 -0.01068 3.12983 -3.11908 0.02143 -0.00348 -3.13729 3.13651 0.00270 0.00193 -3.13598 -3.13622 0.00906 0.01300 -3.13638 -3.11945 0.01436 0.00750 -3.13778 -3.13302 0.00489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.008186 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.088217e-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 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 2 3 4 5 7 8 21 6 22 23 9 10 24 11 13 12 14 25 26 27 28 29 30 15 31 16 32 17 33 18 34 19 35 20 36 19 37 20 38 39 40 1.6455 1.6415 2.1857 1.9688 1.4916 1.4883 1.1027 1.5369 1.102 1.1037 1.5478 1.5487 1.1144 1.4228 1.4252 1.4271 1.4228 1.1034 1.107 1.105 1.1047 1.1045 1.1047 1.4112 1.0972 1.4081 1.0952 1.4108 1.095 1.4103 1.0935 1.4146 1.0955 1.4152 1.0953 1.4153 1.0956 1.4143 1.0956 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 8 1 1 1 6 6 22 5 5 5 9 9 10 4 4 11 4 4 12 6 6 6 25 25 26 6 6 6 28 28 29 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 4 5 4 5 5 7 8 21 8 21 21 6 22 23 22 23 23 9 10 24 10 24 24 11 13 13 12 14 14 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 20 36 36 19 37 37 20 38 38 17 39 39 18 40 40 118.6519 106.2454 109.8292 109.5282 106.285 105.6062 104.8567 104.2645 94.2534 123.0602 113.1377 112.1789 112.9968 100.4215 104.3929 113.8871 113.1273 110.9383 112.5674 112.9785 103.4568 111.9118 107.7251 107.5828 119.037 122.1668 118.7611 118.2259 123.0352 118.7369 110.304 111.3711 110.0961 108.6359 108.5375 107.8118 109.911 110.5108 111.8085 108.0807 108.4805 107.9409 120.8177 119.4061 119.7632 120.5985 119.3427 120.04 120.2237 119.4994 120.2021 120.4352 119.9725 119.565 119.988 119.8746 120.1374 120.1772 119.7367 120.0859 120.5337 119.528 119.9362 120.3626 119.6761 119.9612 119.6562 120.131 120.2113 119.686 120.1764 120.1372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 21 21 1 1 7 7 21 21 1 1 1 22 22 22 23 23 23 5 5 5 10 10 10 24 24 24 5 5 5 9 9 9 24 24 24 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 7 7 31 31 8 8 32 32 7 7 33 33 8 8 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 8 21 7 8 21 7 8 21 6 22 23 6 22 23 6 22 23 11 13 11 13 11 13 12 14 12 14 12 14 9 10 24 9 10 24 9 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 17 33 17 33 16 32 16 32 18 34 18 34 19 35 19 35 20 36 20 36 19 37 19 37 20 38 20 38 17 39 17 39 18 40 18 40 15 39 15 39 16 40 16 163.9946 -65.4801 48.6929 -66.7146 63.8107 177.9836 47.3638 177.8891 -67.9379 36.561 158.2517 -86.7665 -92.9597 28.7309 143.7127 150.7338 -87.5755 27.4062 -116.9278 60.8895 124.5936 -57.5892 -15.5779 162.2393 70.4024 -110.1249 -170.837 8.6356 -30.3336 149.139 -76.8852 51.0796 167.1099 169.3569 -62.6782 53.352 41.4671 169.4319 -74.5378 65.4724 -55.2357 -174.7699 -63.0516 176.2403 56.7061 178.8883 58.1802 -61.354 168.7534 -72.0418 48.2186 -62.9403 56.2645 176.525 55.2047 174.4095 -65.33 179.5504 -1.7673 1.6581 -179.6596 -178.9304 -2.0694 -1.1074 175.7536 179.7918 -1.7841 0.2959 178.7201 -179.2231 -1.1306 0.247 178.3395 -1.0131 179.0756 -179.6908 0.3979 -0.4745 179.3285 -178.8877 0.9153 -0.0807 179.3987 -176.9195 2.5599 -0.6138 179.3272 -178.714 1.227 -0.2016 -179.7547 179.7094 0.1564 0.1082 -179.6753 -179.6941 0.5223 0.746 -179.7014 -178.7313 0.8214 0.4349 -179.7814 -179.506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.24569999999983 AuxInfo=1/0/N:9,10,19,20,15,17,16,18,11,13,12,14,5,6,7,8,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(15,16)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.1,19.1/rA:40SO1O1CCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450480 0.000000 1.456411 2.501433 0.000000 1.799150 2.614031 2.652909 0.000000 1.760482 2.630018 2.632384 2.774800 0.000000 2.766076 3.214437 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3.842262 6.762957 7.948896 4.490921 2.458856 8.353187 8.086940 5.590054 2.823510 4.582472 1.410261 6.539397 2.446577 5.706496 0.000000 5.335677 6.845661 5.470606 4.338335 4.980916 6.418077 2.847232 5.318278 7.347871 7.264744 2.447057 6.671648 2.453960 5.286178 1.414572 7.745040 1.415255 6.591838 0.000000 5.302995 5.285866 5.381444 4.333309 7.167209 8.181439 5.324235 2.845937 8.365103 8.266310 6.386750 2.447258 5.643149 2.450635 7.498252 1.415210 6.879272 1.414341 7.716089 0.000000 2.520077 2.975297 3.864497 1.102720 3.326045 4.505456 2.175701 2.161049 4.545070 5.401639 2.643210 2.657296 3.466447 3.426369 4.046578 4.042473 4.620821 4.582399 4.858671 4.833599 0.000000 2.423997 3.757704 2.751603 3.606909 1.102047 2.224504 3.304411 4.812895 3.539911 2.902763 3.848821 5.635361 3.312175 5.548727 4.357949 6.895188 3.879133 6.829520 4.375266 7.421388 3.891463 0.000000 2.484920 3.346618 3.694621 3.097444 1.103733 2.216523 3.094979 4.494577 2.734101 3.541107 3.217888 5.105968 3.830467 5.550645 4.044575 6.491328 4.535083 6.848285 4.638014 7.255386 2.849225 1.817169 0.000000 3.856178 4.359487 4.512165 5.383907 2.097886 1.114370 5.397640 6.602862 2.165115 2.164015 5.631207 7.052493 5.693225 7.602982 6.154879 8.338835 6.198838 8.813217 6.426111 9.144163 5.241291 2.432104 2.567142 0.000000 3.172296 2.379640 4.445371 4.625435 2.866840 2.190546 5.456320 5.452291 1.103429 2.842689 5.893793 5.270772 6.223234 6.753781 6.975959 6.433806 7.246806 7.696990 7.591850 7.563480 4.131038 3.914127 3.061175 3.089807 0.000000 3.968011 3.762288 5.314595 4.994319 2.804517 2.206790 5.443953 6.156454 1.107018 3.532673 5.461892 6.236209 6.296895 7.442207 6.337213 7.543703 7.058311 8.568030 7.087247 8.617878 4.364097 3.786251 2.524326 2.506353 1.795473 0.000000 4.517075 4.044221 5.539916 6.096357 3.515841 2.189051 6.650097 7.080467 1.104986 2.789515 6.919844 7.027044 7.281879 8.325533 7.778657 8.205993 8.091247 9.344029 8.329782 9.295577 5.633841 4.377654 3.761551 2.507094 1.792714 1.787412 0.000000 4.315090 4.282888 4.522331 6.388625 3.512716 2.187270 6.771513 7.219774 2.836626 1.104713 7.401422 7.377826 6.898016 8.177531 8.105944 8.427330 7.638252 9.141094 8.219350 9.256625 6.374972 3.846960 4.378708 2.462246 3.244956 3.828638 2.610599 0.000000 2.904119 2.702942 3.114097 5.067133 2.932466 2.194763 5.700975 5.671438 2.792640 1.104476 6.561099 5.732221 5.875660 6.621230 7.464714 6.701384 6.860916 7.481380 7.602835 7.519521 5.148378 3.405335 3.871594 3.090212 2.621817 3.831185 3.088863 1.788185 0.000000 3.400072 3.976504 3.128108 5.443309 2.769306 2.211299 5.614570 6.247756 3.533935 1.104655 6.405552 6.680756 5.457980 6.988612 7.005496 7.720673 6.140597 7.995465 6.889523 8.327616 5.711367 2.663074 3.841091 2.557568 3.836339 4.391000 3.825401 1.792846 1.786554 0.000000 4.265502 5.142709 5.358530 2.708234 4.141438 5.469668 2.182022 3.896998 5.674026 6.673210 1.097227 4.771551 3.445461 4.635389 2.175493 6.028387 3.917420 5.918348 3.439982 6.522377 2.388359 4.364300 3.271633 5.782556 5.670679 5.137264 6.737250 7.599142 6.769373 6.831274 0.000000 3.240556 2.602475 4.306918 2.691618 4.807204 5.562372 4.175155 2.183555 5.315140 5.982031 4.975343 1.095249 5.122419 3.443897 6.366289 2.174048 6.479159 3.918635 7.015070 3.439814 2.440978 5.492209 4.714747 6.561668 4.447004 5.452125 6.231369 6.871428 5.292224 6.421732 4.728780 0.000000 3.136438 4.643723 2.556943 2.776148 3.951761 5.327917 2.183385 3.147107 6.353280 5.561553 3.442661 4.452051 1.094983 2.946902 3.925900 5.320346 2.177941 4.150833 3.445442 5.202315 3.820076 3.435717 4.241212 5.829853 6.222325 6.574908 7.332553 6.646706 5.488227 5.106538 4.349941 5.004427 0.000000 4.211429 5.231494 4.050250 2.796701 5.538040 6.933109 2.749481 2.185085 7.591011 7.259941 3.855795 3.447141 2.556304 1.093510 4.578730 3.921379 3.557995 2.169426 4.458270 3.437367 3.780053 5.367845 5.556660 7.605969 7.194622 7.700564 8.641039 8.362869 6.930379 7.021937 4.474090 4.353126 2.343492 0.000000 5.973349 7.197050 6.647338 4.686447 5.377147 6.707810 3.454012 5.833525 7.251328 7.899684 2.175296 6.972907 3.927522 6.138576 1.095538 8.149411 3.441256 7.447126 2.181139 8.361883 4.726442 5.138017 4.615652 6.655874 7.535665 6.681400 8.227224 8.775923 8.259214 7.800258 2.501599 7.093860 5.021356 5.553084 0.000000 5.264668 4.588349 5.780636 4.672321 7.082603 7.796638 6.027955 3.452550 7.597469 7.906739 6.960934 2.170799 6.692224 3.923343 8.273137 1.095261 8.049098 3.440555 8.757010 2.180931 4.734087 7.632965 7.125619 8.847891 6.632182 7.856876 8.412895 8.763607 7.036863 8.244103 6.811905 2.499720 6.337810 5.016639 9.047207 0.000000 5.233580 6.855316 4.698891 4.721488 5.246023 6.609462 3.448502 5.352478 7.808730 7.003854 3.915665 6.750937 2.171196 4.972713 3.439761 7.630617 1.095593 6.120324 2.179639 7.364781 5.585574 4.392811 5.357734 6.716283 7.970846 7.854090 8.737655 7.984921 7.261450 6.363809 5.012890 7.276520 2.501927 4.019705 4.347904 8.687183 0.000000 5.900792 6.442439 5.578847 4.727706 7.586855 8.814946 5.139514 3.448649 9.321265 8.899058 6.207706 3.919047 5.002018 2.172321 6.989590 3.440127 5.950869 1.095565 6.878466 2.179062 5.539492 7.533012 7.699631 9.635983 8.705209 9.545521 10.313608 9.961932 8.325083 8.705617 6.635895 5.014195 4.531961 2.492304 7.896463 4.347326 6.213929 0.000000 6.357654 7.890379 6.402432 5.433901 5.852545 7.216872 3.942827 6.390346 8.198264 8.055246 3.440437 7.754641 3.445852 6.271823 2.181123 8.800948 2.182599 7.529981 1.095602 8.708019 5.932471 5.162582 5.518099 7.095052 8.527339 7.906773 9.134527 8.959767 8.478937 7.612833 4.345199 8.109146 4.349582 5.377098 2.514585 9.824075 2.513329 7.722396 0.000000 6.321973 6.205091 6.306341 5.428945 8.217482 9.182546 6.397937 3.941652 9.338009 9.183989 7.448606 3.440112 6.653515 3.442790 8.529941 2.182280 7.849470 2.181077 8.710660 1.095717 5.906086 8.466937 8.334001 10.166470 8.492634 9.623128 10.233125 10.146393 8.382662 9.238878 7.575333 4.345034 6.163247 4.340163 9.383147 2.515054 8.270373 2.511615 9.674869 0.000000 0.3415038 0.2665056 0.1764601 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= 239 241 242 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 12092 LenP2D= 37733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 238 238 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1206.28692296093 -1206.32755332924 -0.040630368319 -1206.76182477471 -0.434271445464 -1206.79699061679 -0.035165842080 -1206.92157709323 -0.124586476444 -1206.92788563575 -0.006308542516 -1206.92908105360 -0.001195417852 -1206.92922785887 -0.000146805271 -1206.92924794944 -0.000020090563 -1206.92930106794 -0.000053118501 -1206.92930385652 -0.000002788584 -1206.92930274342 0.000001113098 -1206.92930522699 -0.000002483564 -1206.92930526101 -0.000000034023 -1206.92930526312 -0.000000002111 -1206.92930526331 -0.000000000185 -1206.92930526334 -0.000000000030 -1206.92930526 17 1.203750414066e+03 -6.352233502931e+03 2.179334647246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. -3.28086443e-01 1.64275704e+00 -7.10116529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 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 1 1 1 -0.014502290 0.104178201 -0.068724134 0.020365644 -0.166527486 -0.085757946 0.008730939 0.003083170 0.180762027 0.040245324 0.035675176 -0.034265915 -0.065753469 0.039029025 -0.019735159 -0.007521330 0.001047282 -0.001502864 -0.004176498 -0.001458594 -0.003817929 -0.003659933 -0.005955767 -0.003441622 0.001722652 -0.012261297 -0.001695933 0.000164715 -0.003974947 0.010315230 0.000341805 -0.001234413 -0.003717570 -0.002081836 -0.000073292 -0.003455157 0.002610580 -0.006133086 0.013018819 -0.005332291 0.002139510 0.014046992 0.000681067 0.007634316 -0.008355626 0.007323795 0.000481492 -0.007776651 -0.001172243 0.002706915 0.009221681 0.002196746 -0.001498732 0.008353634 -0.002063090 0.010045169 0.002823674 0.008865331 -0.002866667 0.002825334 -0.004498629 -0.002480943 0.013824213 0.007822337 -0.006537815 0.002926922 0.008795932 -0.005456169 0.000510278 0.007961163 -0.002111023 0.001571293 -0.000196829 0.002058938 0.001262418 -0.000392357 0.001931077 -0.007857157 -0.007380146 -0.000744501 0.002004279 -0.007043508 -0.002165623 -0.000961896 0.000997181 -0.000973599 -0.001558004 -0.000030814 0.006662842 0.002552616 0.000193707 -0.002605604 -0.005607205 -0.002422066 0.000673792 -0.005764380 -0.001129902 0.002546625 -0.002364308 0.002534690 -0.001265773 -0.002844383 -0.000122062 0.003196369 -0.003215263 0.003357016 -0.000343609 -0.003415189 -0.000621858 0.001030850 0.003750470 0.000949259 -0.000874768 0.004000106 -0.000898786 0.004928933 0.000944666 0.005140054 -0.001505973 0.001119640 0.180762027 0.028412124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.02178060701 -1207.02180370645 -0.000023099438 -1207.02180174749 0.000001958962 -1207.02180378648 -0.000002038992 -1207.02180384009 -0.000000053613 -1207.02180384598 -0.000000005894 -1207.02180384762 -0.000000001637 -1207.02180384779 -0.000000000173 -1207.02180384784 -0.000000000043 -1207.02180385 9 1.201700823934e+03 -6.200917874876e+03 2.105587679938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.247857 -18.744960 -18.743453 -9.958563 -9.944142 -9.937410 -9.928814 -9.925623 -9.923700 -9.923355 -9.923090 -9.921155 -9.918223 -9.913039 -9.912444 -9.911047 -9.909804 -9.909474 -9.879350 -9.877768 -7.840905 -5.861404 -5.859095 -5.856748 -0.935526 -0.850397 -0.801526 -0.783282 -0.745463 -0.734793 -0.691609 -0.687410 -0.679027 -0.662878 -0.628502 -0.612333 -0.575747 -0.565361 -0.559083 -0.546473 -0.523445 -0.505582 -0.478035 -0.463706 -0.440581 -0.437787 -0.423247 -0.422164 -0.412085 -0.406795 -0.398511 -0.390347 -0.386593 -0.380485 -0.379640 -0.373602 -0.367654 -0.363175 -0.339065 -0.334069 -0.329459 -0.328362 -0.325389 -0.316628 -0.309867 -0.304835 -0.301862 -0.298191 -0.293472 -0.259954 -0.243416 -0.236745 -0.232297 -0.222861 -0.219365 -0.215485 -0.197825 -0.107383 -0.056523 -0.053881 -0.040616 -0.035449 -0.010087 -0.001897 0.024966 0.066762 0.080528 0.089683 0.092895 0.098562 0.106632 0.112421 0.114759 0.122180 0.124503 0.128141 0.130516 0.136406 0.137074 0.143288 0.151008 0.152361 0.165644 0.166967 0.170289 0.181307 0.188111 0.190227 0.192609 0.199227 0.202258 0.212421 0.216752 0.225009 0.226809 0.235808 0.247746 0.256633 0.261204 0.265859 0.275520 0.281582 0.283255 0.296182 0.302042 0.302710 0.307176 0.321413 0.323947 0.331752 0.336508 0.338914 0.343553 0.345691 0.349023 0.354535 0.355627 0.364605 0.367627 0.375540 0.378721 0.382690 0.387850 0.390063 0.400345 0.404179 0.405338 0.413495 0.416109 0.423863 0.439188 0.440037 0.451792 0.458288 0.461561 0.469690 0.477407 0.484696 0.494012 0.514282 0.526818 0.540384 0.553329 0.589481 0.597034 0.602691 0.608312 0.619557 0.622720 0.634884 0.635783 0.642976 0.664067 0.674695 0.688523 0.694602 0.713672 0.732393 0.741730 0.781346 0.789403 0.799105 0.827582 0.847082 0.872064 0.880112 0.900725 0.907617 0.913377 0.919406 0.930705 0.941574 0.949757 0.967756 0.978377 0.988471 1.005726 1.015111 1.024067 1.038052 1.050141 1.056060 1.073419 1.099050 1.109263 1.128309 1.136702 1.150484 1.174238 1.181574 1.195503 1.207223 1.222136 1.254480 1.282297 1.288223 1.327519 1.345595 1.359216 1.381775 1.422999 1.501846 1.502394 1.565488 5.162583 5.166534 5.268409 7.354343 22.288400 22.386120 22.482174 22.523505 22.538242 22.546379 22.554556 22.608778 22.617023 22.634741 22.638266 22.659337 22.667230 22.681640 22.710563 22.763364 22.774165 41.437170 41.463228 191.583579 121.097713 29.119515 29.119578 15.955450 15.955293 15.954761 15.955102 15.954702 15.955697 15.956202 15.960058 15.955563 15.954025 15.955987 15.954310 15.955632 15.954894 15.955141 15.956853 15.956941 18.404154 17.466004 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1.417578 1.746406 1.658947 1.585415 1.807828 1.700182 1.743981 1.879146 1.757994 1.872527 1.821979 1.729541 1.903953 1.808755 1.866152 1.921189 2.178281 1.932225 1.871577 2.249400 2.127309 2.150512 2.165147 1.928120 1.962055 2.054447 1.925596 2.055554 1.908339 2.099583 2.499305 2.684107 2.156764 2.622996 2.396907 2.556252 2.694561 2.286467 2.043724 2.024936 2.117148 2.418418 2.642012 2.804118 2.449650 2.513731 2.471597 2.723949 2.676904 2.580114 2.803788 2.740652 2.840943 2.926590 2.938301 2.907718 2.899121 2.902052 2.959596 2.975656 3.023390 3.062251 3.016954 3.057930 2.948797 3.046185 3.091908 2.818970 3.014730 2.997695 2.755420 2.689449 2.670020 2.601154 2.685803 2.640798 2.690906 2.634041 2.716406 2.760406 2.720560 2.808719 2.782471 2.851075 2.934744 2.977014 2.853317 4.532302 2.965568 3.196083 4.402565 13.880616 13.879766 13.798260 29.708888 57.408554 57.406428 57.414200 57.412729 57.406703 57.407040 57.407326 57.398944 57.400483 57.397219 57.394109 57.372155 57.396821 57.397634 57.387938 57.380627 57.380714 105.856081 105.853817 495.292088 1.201700823934D+03 PT14305.800S 2017-12-18T19:00:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O 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 H H H 1.124808 -0.581020 -0.603529 -0.842708 -0.626771 -0.076643 0.540982 0.575952 -0.694426 -0.684675 -0.450394 -0.441214 -0.328090 -0.320505 -0.224776 -0.228177 -0.261524 -0.260127 -0.243651 -0.243093 0.289840 0.290601 0.272339 0.210856 0.272243 0.205941 0.214112 0.213867 0.259042 0.211542 0.235016 0.226444 0.287074 0.281918 0.232511 0.229457 0.235615 0.231343 0.236098 0.233719 0.00000 -9.93741 -9.92881 -9.92562 -9.92370 -9.92335 -9.92309 -9.92116 -9.91822 -9.91304 -9.91244 -9.91105 -9.90980 -9.90947 -9.87935 -9.87777 -7.84091 -5.86140 -5.85909 -5.85675 -0.93553 -0.85040 -0.80153 -0.78328 -0.74546 -0.73479 -0.69161 -0.68741 -0.67903 -0.66288 -0.62850 -0.61233 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.24786 -18.74496 -18.74345 -9.95856 -9.94414 -9.93741 -9.92881 -9.92562 -9.92370 -9.92335 -9.92309 -9.92116 -9.91822 -9.91304 -9.91244 -9.91105 -9.90980 -9.90947 -9.87935 -9.87777 -7.84091 -5.86140 -5.85909 -5.85675 -0.93553 -0.85040 -0.80153 -0.78328 -0.74546 -0.73479 -0.69161 -0.68741 -0.67903 -0.66288 -0.62850 -0.61233 -0.57575 -0.56536 -0.55908 -0.54647 -0.52344 -0.50558 -0.47803 -0.46371 -0.44058 -0.43779 -0.42325 -0.42216 -0.41208 -0.40679 -0.39851 -0.39035 -0.38659 -0.38048 -0.37964 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74111 1.22725 0.97905 1.00489 1.14583 0.62534 1.79795 1.79641 1.79538 0.21066 0.20956 0.20902 0.69403 0.68749 0.68203 0.59442 0.40675 0.30625 1.13284 0.85896 0.97473 1.02129 1.21978 0.90668 1.13521 0.51250 0.34060 0.47239 1.13285 0.85895 0.97595 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-0.000004035 -0.000003319 -0.000006317 -0.000000644 -0.000006513 -0.000006637 -0.000002646 -0.000007586 -0.000002646 0.000004154 0.000005974 0.000004699 0.000000758 -0.000002932 -0.000000338 -0.000009253 -0.000001211 -0.000002255 0.000000295 -0.000001803 -0.000000620 0.000002224 0.000009277 0.000000583 0.000003084 -0.000004306 -0.000000502 -0.000004155 0.000004766 -0.000000640 -0.000003852 -0.000000526 0.000001788 -0.000001575 0.000006620 -0.000002701 -0.000003041 -0.000003502 268.24569999999983 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,4,7,8;9,10,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;5.1,6.1,7.3/rA:40S3O1O1C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000234130 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.24569999999983 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,4,7,8;9,10,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;5.1,6.1,7.3/rA:40S3O1O1C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18002.inp" -scrdir="/scratch/" chk=000234130-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 000234130 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 32 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000233 0.000059 0.100490 0.027296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.238838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.6075282384 248 572 248 77 77 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 40 40 40 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 0 268.24569999999983 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,4,7,8;9,10,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;5.1,6.1,7.3/rA:40S3O1O1C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.645464 0.000000 1.641527 2.827087 0.000000 2.185698 3.081731 3.141741 0.000000 1.968828 2.963397 2.895417 3.311936 0.000000 2.933056 3.265046 3.727328 4.647351 1.536935 0.000000 2.945195 4.257327 3.524715 1.491645 3.401075 4.920903 0.000000 2.931789 3.429496 3.481571 1.488304 4.543363 5.748470 2.619578 0.000000 3.544378 3.210050 4.720376 5.008796 2.565872 1.547792 5.565419 6.042172 0.000000 3.246989 3.425698 3.456559 5.334669 2.572751 1.548696 5.712411 6.165066 2.565771 0.000000 3.989110 5.162395 4.792361 2.511877 3.890059 5.352181 1.422783 3.718866 5.848888 6.421582 0.000000 3.403105 3.181977 4.134583 2.502111 5.139010 6.078923 3.887130 1.427063 6.069407 6.410976 4.843077 0.000000 3.367428 4.904055 3.256218 2.553409 3.808952 5.303169 1.425225 3.282682 6.257797 5.826016 2.450907 4.659742 0.000000 3.937329 4.645109 3.959381 2.558928 5.521085 6.808565 3.083683 1.422781 7.292086 7.093607 4.229646 2.452181 3.244640 0.000000 5.079252 6.401023 5.632128 3.816579 4.668759 6.098450 2.464370 4.945579 6.763722 7.167023 1.411217 6.167502 2.831989 5.198071 0.000000 4.609511 4.259324 5.041297 3.804852 6.451142 7.329578 5.075227 2.462730 7.308254 7.489368 6.068211 1.408121 5.669329 2.828109 7.333466 0.000000 4.599353 6.187878 4.393394 3.839290 4.589503 6.043740 2.458812 4.625707 7.109309 6.628120 2.820197 6.023667 1.410763 4.436345 2.446446 7.008071 0.000000 5.020677 5.441903 4.906230 3.842263 6.762957 7.948896 4.490921 2.458857 8.353188 8.086941 5.590054 2.823510 4.582473 1.410262 6.539397 2.446577 5.706496 0.000000 5.335677 6.845661 5.470606 4.338336 4.980916 6.418077 2.847232 5.318278 7.347871 7.264744 2.447057 6.671649 2.453960 5.286179 1.414572 7.745041 1.415256 6.591839 0.000000 5.302995 5.285866 5.381445 4.333309 7.167209 8.181439 5.324235 2.845937 8.365103 8.266310 6.386750 2.447258 5.643149 2.450636 7.498251 1.415210 6.879272 1.414341 7.716089 0.000000 2.520077 2.975297 3.864498 1.102720 3.326045 4.505457 2.175701 2.161049 4.545071 5.401640 2.643210 2.657296 3.466447 3.426368 4.046577 4.042473 4.620821 4.582399 4.858671 4.833598 0.000000 2.423996 3.757703 2.751603 3.606908 1.102047 2.224504 3.304411 4.812895 3.539911 2.902764 3.848821 5.635361 3.312174 5.548726 4.357948 6.895188 3.879132 6.829521 4.375266 7.421388 3.891463 0.000000 2.484920 3.346618 3.694621 3.097444 1.103733 2.216522 3.094979 4.494578 2.734100 3.541107 3.217888 5.105968 3.830468 5.550645 4.044575 6.491329 4.535084 6.848285 4.638015 7.255387 2.849226 1.817169 0.000000 3.856177 4.359487 4.512165 5.383906 2.097886 1.114369 5.397639 6.602862 2.165114 2.164016 5.631207 7.052493 5.693225 7.602982 6.154878 8.338835 6.198838 8.813217 6.426111 9.144163 5.241291 2.432104 2.567142 0.000000 3.172296 2.379640 4.445371 4.625435 2.866840 2.190546 5.456320 5.452291 1.103429 2.842689 5.893793 5.270772 6.223235 6.753781 6.975959 6.433806 7.246806 7.696991 7.591851 7.563481 4.131039 3.914128 3.061174 3.089806 0.000000 3.968011 3.762288 5.314595 4.994319 2.804517 2.206790 5.443952 6.156453 1.107019 3.532674 5.461892 6.236209 6.296895 7.442206 6.337212 7.543703 7.058311 8.568030 7.087247 8.617878 4.364097 3.786251 2.524325 2.506353 1.795474 0.000000 4.517075 4.044221 5.539917 6.096356 3.515842 2.189052 6.650097 7.080467 1.104986 2.789516 6.919844 7.027044 7.281879 8.325533 7.778657 8.205994 8.091247 9.344030 8.329782 9.295577 5.633842 4.377655 3.761550 2.507094 1.792714 1.787412 0.000000 4.315089 4.282887 4.522331 6.388625 3.512716 2.187270 6.771512 7.219774 2.836626 1.104713 7.401423 7.377826 6.898016 8.177530 8.105944 8.427330 7.638252 9.141094 8.219350 9.256625 6.374972 3.846961 4.378708 2.462247 3.244956 3.828639 2.610600 0.000000 2.904119 2.702942 3.114097 5.067132 2.932465 2.194763 5.700974 5.671438 2.792639 1.104475 6.561099 5.732222 5.875660 6.621230 7.464714 6.701384 6.860915 7.481380 7.602835 7.519521 5.148379 3.405335 3.871594 3.090212 2.621817 3.831185 3.088864 1.788185 0.000000 3.400072 3.976503 3.128109 5.443309 2.769306 2.211298 5.614570 6.247757 3.533934 1.104654 6.405552 6.680756 5.457980 6.988612 7.005496 7.720673 6.140597 7.995466 6.889523 8.327616 5.711368 2.663075 3.841091 2.557568 3.836338 4.391000 3.825400 1.792845 1.786553 0.000000 4.265502 5.142709 5.358530 2.708235 4.141438 5.469668 2.182023 3.896998 5.674026 6.673210 1.097227 4.771551 3.445462 4.635389 2.175492 6.028387 3.917420 5.918349 3.439983 6.522378 2.388359 4.364300 3.271633 5.782556 5.670680 5.137263 6.737249 7.599142 6.769373 6.831274 0.000000 3.240556 2.602475 4.306919 2.691618 4.807204 5.562372 4.175155 2.183555 5.315140 5.982031 4.975344 1.095250 5.122420 3.443897 6.366289 2.174048 6.479159 3.918636 7.015070 3.439814 2.440978 5.492209 4.714747 6.561668 4.447004 5.452124 6.231369 6.871428 5.292224 6.421732 4.728780 0.000000 3.136439 4.643723 2.556943 2.776148 3.951760 5.327917 2.183385 3.147108 6.353280 5.561553 3.442661 4.452052 1.094983 2.946902 3.925900 5.320346 2.177941 4.150834 3.445442 5.202316 3.820075 3.435716 4.241213 5.829853 6.222325 6.574908 7.332553 6.646705 5.488227 5.106538 4.349942 5.004427 0.000000 4.211429 5.231494 4.050250 2.796701 5.538040 6.933109 2.749481 2.185086 7.591011 7.259941 3.855796 3.447141 2.556304 1.093510 4.578730 3.921379 3.557994 2.169427 4.458271 3.437367 3.780053 5.367844 5.556661 7.605969 7.194623 7.700564 8.641040 8.362869 6.930379 7.021937 4.474091 4.353127 2.343492 0.000000 5.973350 7.197051 6.647338 4.686448 5.377148 6.707810 3.454013 5.833525 7.251328 7.899685 2.175296 6.972908 3.927522 6.138576 1.095538 8.149412 3.441256 7.447127 2.181139 8.361884 4.726442 5.138017 4.615653 6.655874 7.535666 6.681399 8.227224 8.775924 8.259214 7.800259 2.501599 7.093861 5.021357 5.553084 0.000000 5.264668 4.588350 5.780637 4.672321 7.082603 7.796638 6.027955 3.452550 7.597469 7.906739 6.960934 2.170799 6.692224 3.923343 8.273136 1.095261 8.049098 3.440555 8.757011 2.180931 4.734087 7.632965 7.125620 8.847891 6.632182 7.856876 8.412895 8.763606 7.036863 8.244103 6.811905 2.499720 6.337811 5.016639 9.047207 0.000000 5.233580 6.855316 4.698891 4.721488 5.246023 6.609462 3.448502 5.352478 7.808730 7.003855 3.915665 6.750937 2.171196 4.972713 3.439761 7.630618 1.095593 6.120325 2.179638 7.364781 5.585574 4.392811 5.357735 6.716283 7.970846 7.854090 8.737656 7.984921 7.261450 6.363810 5.012890 7.276521 2.501926 4.019705 4.347904 8.687183 0.000000 5.900793 6.442440 5.578848 4.727707 7.586855 8.814947 5.139514 3.448650 9.321265 8.899059 6.207706 3.919048 5.002019 2.172322 6.989590 3.440128 5.950869 1.095566 6.878467 2.179062 5.539492 7.533012 7.699632 9.635983 8.705210 9.545521 10.313608 9.961932 8.325083 8.705618 6.635896 5.014196 4.531961 2.492304 7.896464 4.347326 6.213929 0.000000 6.357654 7.890379 6.402431 5.433901 5.852545 7.216872 3.942827 6.390346 8.198264 8.055246 3.440437 7.754642 3.445852 6.271823 2.181124 8.800948 2.182599 7.529982 1.095601 8.708020 5.932472 5.162581 5.518099 7.095051 8.527339 7.906773 9.134527 8.959767 8.478937 7.612833 4.345199 8.109147 4.349582 5.377099 2.514586 9.824075 2.513329 7.722396 0.000000 6.321973 6.205092 6.306342 5.428945 8.217482 9.182547 6.397937 3.941653 9.338009 9.183990 7.448606 3.440112 6.653516 3.442790 8.529941 2.182281 7.849470 2.181076 8.710661 1.095717 5.906086 8.466937 8.334002 10.166470 8.492635 9.623128 10.233126 10.146393 8.382663 9.238879 7.575333 4.345035 6.163247 4.340163 9.383147 2.515055 8.270372 2.511615 9.674869 0.000000 C17H20O2S 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 0 268.24569999999983 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,4,7,8;9,10,5,6,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13);(1,2)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3;5.1,6.1,7.3/rA:40S3O1O1C3CCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s5;s4;s4;s6;s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415038 0.2665056 0.1764601 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= 13530 NPrTT= 67640 LenC2= 12092 LenP2D= 37733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1206.34046316089 -1206.50032747757 -0.159864316682 -1206.39865533642 0.101672141154 -1205.35375573522 1.044899601202 -1205.35370730872 0.000048426496 -1204.98648141221 0.367225896511 -1204.87031601046 0.116165401745 -1205.60859929375 -0.738283283283 -1206.86829764458 -1.259698350834 -1206.77969581535 0.088601829230 -1206.96786938018 -0.188173564831 -1207.01802308624 -0.050153706054 -1207.02140377327 -0.003380687034 -1207.02172842169 -0.000324648423 -1207.02181542285 -0.000087001153 -1207.02182567313 -0.000010250280 -1207.02182781165 -0.000002138524 -1207.02182790279 -0.000000091143 -1207.02182793595 -0.000000033155 -1207.02182793777 -0.000000001820 -1207.02182793798 -0.000000000210 -1207.02182793804 -0.000000000065 -1207.02182793797 0.000000000072 -1207.02182794 23 1.201700713630e+03 -6.200917793481e+03 2.105587723674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652532 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= 810000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.62D+02 2.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.67D+02 3.55D+00. 120 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.14D-01 1.16D-01. 120 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.45D-04 1.17D-03. 80 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.11D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.01D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.22D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 570 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.791 -14.250 258.262 11.586 8.821 172.607 487.680 -6.254 541.009 28.351 36.667 417.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5575.400S 2017-12-18T19:23:32.000+01:00 -88.24786 -18.74495 -18.74345 -9.95856 -9.94415 -9.93740 -9.92882 -9.92561 -9.92369 -9.92334 -9.92309 -9.92115 -9.91822 -9.91305 -9.91246 -9.91106 -9.90982 -9.90949 -9.87935 -9.87777 -7.84090 -5.86140 -5.85909 -5.85675 -0.93552 -0.85039 -0.80152 -0.78329 -0.74546 -0.73479 -0.69161 -0.68741 -0.67903 -0.66288 -0.62850 -0.61233 -0.57575 -0.56536 -0.55908 -0.54648 -0.52345 -0.50558 -0.47804 -0.46372 -0.44059 -0.43778 -0.42324 -0.42216 -0.41208 -0.40680 -0.39851 -0.39034 -0.38659 -0.38048 -0.37964 -0.37360 -0.36765 -0.36317 -0.33906 -0.33407 -0.32946 -0.32836 -0.32539 -0.31662 -0.30987 -0.30483 -0.30187 -0.29819 -0.29347 -0.25995 -0.24341 -0.23674 -0.23230 -0.22286 -0.21936 -0.21548 -0.19782 -0.10738 -0.05652 -0.05387 -0.04062 -0.03545 -0.01008 -0.00190 0.02497 0.06677 0.08054 0.08969 0.09290 0.09855 0.10663 0.11242 0.11476 0.12219 0.12450 0.12814 0.13051 0.13641 0.13707 0.14329 0.15101 0.15236 0.16564 0.16697 0.17029 0.18130 0.18811 0.19022 0.19261 0.19923 0.20226 0.21243 0.21675 0.22501 0.22683 0.23581 0.24776 0.25663 0.26119 0.26587 0.27552 0.28158 0.28326 0.29621 0.30205 0.30272 0.30719 0.32141 0.32394 0.33175 0.33651 0.33890 0.34360 0.34569 0.34902 0.35454 0.35562 0.36461 0.36762 0.37553 0.37873 0.38264 0.38782 0.39007 0.40035 0.40419 0.40534 0.41349 0.41607 0.42384 0.43919 0.44002 0.45177 0.45829 0.46159 0.46969 0.47741 0.48469 0.49401 0.51431 0.52682 0.54033 0.55331 0.58948 0.59704 0.60271 0.60830 0.61954 0.62270 0.63488 0.63575 0.64293 0.66402 0.67469 0.68850 0.69461 0.71367 0.73239 0.74171 0.78137 0.78941 0.79911 0.82758 0.84708 0.87208 0.88013 0.90073 0.90761 0.91339 0.91940 0.93072 0.94159 0.94975 0.96777 0.97840 0.98847 1.00574 1.01512 1.02406 1.03804 1.05014 1.05605 1.07341 1.09905 1.10928 1.12831 1.13670 1.15049 1.17425 1.18158 1.19551 1.20722 1.22214 1.25451 1.28230 1.28823 1.32752 1.34562 1.35924 1.38179 1.42300 1.50184 1.50240 1.56549 5.16259 5.16653 5.26841 7.35435 22.28840 22.38612 22.48218 22.52351 22.53825 22.54637 22.55455 22.60878 22.61702 22.63475 22.63827 22.65934 22.66723 22.68163 22.71057 22.76337 22.77415 41.43718 41.46324 191.58358 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 S O O 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 H H H 0.886481 -0.574989 -0.560588 -0.638463 -0.589216 -0.039273 0.463283 0.504630 -0.693876 -0.679521 -0.442870 -0.341859 -0.383013 -0.377777 -0.224872 -0.239603 -0.252224 -0.236575 -0.234900 -0.230364 0.287556 0.293108 0.252908 0.213478 0.270241 0.195377 0.212899 0.207814 0.253438 0.225958 0.240093 0.265870 0.316803 0.256898 0.232405 0.231201 0.235854 0.227963 0.234152 0.231573 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 S O O C C C C C C C C C C C C C C C C C 0.886481 -0.574989 -0.560588 -0.350907 -0.043200 0.174204 0.463283 0.504630 -0.015359 0.007688 -0.202777 -0.075988 -0.066209 -0.120880 0.007533 -0.008401 -0.016370 -0.008612 -0.000748 0.001208 0.00000 -7.20755297e-02 1.75423177e+00 -1.02636097e+00 2.69791112e+02 -1.42496042e+01 2.58261701e+02 1.15863848e+01 8.82142576e+00 1.72606755e+02 -10.5775 -5.1276 0.0004 0.0010 0.0014 4.7454 17.8641 24.7442 31.7836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2759 24.6497 31.7488 45.2830 51.1522 82.8790 93.6316 104.5865 123.9180 145.3109 161.8967 193.6697 217.7031 223.2055 231.2549 241.2683 246.7592 281.8267 298.7166 349.7694 356.9414 376.2224 398.8262 399.9179 414.4853 476.2745 496.7986 561.0367 570.9546 588.9819 611.2852 615.0770 644.1219 690.7117 704.2751 755.6364 772.9398 784.6176 792.1248 811.1273 836.9066 843.2198 857.4352 864.0470 894.1307 920.6041 924.2520 931.7890 965.3202 972.1595 974.0709 979.3036 987.8465 990.2927 997.3494 1000.4168 1026.8280 1028.5196 1047.2996 1072.0760 1081.7855 1086.0206 1095.1754 1174.4845 1174.7086 1188.9505 1194.1160 1195.7999 1199.7421 1208.1677 1217.5515 1233.3142 1301.7068 1305.7104 1311.6601 1332.3154 1357.6022 1380.2047 1380.7453 1393.0003 1393.8118 1408.3168 1440.2497 1446.5027 1459.8937 1475.9981 1480.4424 1484.4424 1485.3460 1498.7384 1581.3119 1582.9690 1605.4357 1609.2373 2927.0380 2976.8869 2986.0612 3031.3297 3062.3702 3068.5840 3085.6367 3088.6454 3096.0504 3119.0341 3121.8582 3128.9713 3131.3378 3139.0989 3143.3789 3150.8078 3154.4753 3162.1948 3167.2613 3171.6873 3.8551 3.9806 4.0306 4.6613 4.0723 4.3902 3.6927 5.2831 3.8065 5.3407 7.2027 8.5968 2.5212 1.4989 3.7203 1.1130 4.3953 5.3202 3.8229 3.4940 1.9836 3.5530 3.7276 2.8510 3.2722 3.7880 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