Gaussian 09 GINC-KIMIK2032 CBGUSER 000242033 EM64L-G09RevD.01 18-Jan-2018 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 252.20169999999985 0 1 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,13,9,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,16.1,17.1/rA:36SOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s1s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000242033.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242033 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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 (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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 5 9 6 30 33 7 8 9 10 19 20 11 21 22 13 23 12 24 25 12 26 27 28 29 14 15 16 31 17 32 18 34 18 35 36 1.6758 1.4546 1.4329 1.7569 1.4236 1.0017 0.9744 1.5403 1.5453 1.5792 1.5332 1.1099 1.1053 1.5351 1.1066 1.1089 1.504 1.1274 1.5329 1.1104 1.1054 1.5332 1.106 1.1095 1.1062 1.1062 1.4046 1.4043 1.3977 1.0884 1.396 1.0964 1.3979 1.0893 1.3989 1.0895 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 2 2 2 7 7 8 6 6 6 10 10 19 6 6 6 11 11 21 1 1 1 6 6 13 7 7 7 12 12 24 8 8 8 12 12 26 10 10 10 11 11 28 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 30 33 7 8 9 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 6 13 23 13 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 14 15 15 16 31 31 17 32 32 18 34 34 18 35 35 17 36 36 102.7674 106.5869 106.155 120.0562 111.0755 109.0675 112.6637 115.2972 105.5225 111.0294 108.2468 112.4276 110.1784 109.3125 111.6688 109.3993 109.6875 109.0803 110.4154 106.4448 111.2302 110.1556 111.271 109.3587 108.3707 106.3087 110.6871 110.1991 108.7038 113.6494 105.5292 107.8244 111.5487 108.921 109.7638 109.6528 110.4035 106.4068 111.4884 109.6282 109.3229 110.3486 109.5919 106.3218 110.2051 110.2604 110.0265 110.2577 109.9787 106.0341 119.1187 121.2951 119.5861 120.0038 120.5675 119.4268 120.0631 119.7801 120.1482 120.2919 119.705 120.0029 120.2999 119.7079 119.9921 119.754 120.1279 120.118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 4 5 9 3 3 3 4 4 4 5 5 5 30 30 30 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 6 6 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 15 15 9 9 14 14 13 13 31 31 13 13 32 32 14 14 34 34 15 15 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 33 33 33 6 13 23 6 13 23 6 13 23 7 8 9 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 13 23 1 13 23 1 13 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 14 15 14 15 14 15 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 16 31 16 31 17 32 17 32 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 36 -9.3237 117.7858 -126.0361 131.2602 4.6896 -113.2736 20.27 -106.3005 135.7363 -114.2467 119.1827 1.2195 -162.6919 -40.6193 79.3694 69.4763 -51.3765 -167.7847 -51.6912 -172.544 71.0478 -173.89 65.2572 -51.151 -66.0603 172.5131 54.8747 51.8994 -69.5272 172.8344 174.5871 53.1605 -64.4779 -57.4377 67.1928 -174.8695 -172.359 -47.7285 70.2092 63.6208 -171.7488 -53.811 54.5375 -66.6346 177.2331 175.5759 54.4039 -61.7284 -67.7851 171.0429 54.9106 -55.1155 -177.6061 66.2112 66.7752 -55.7154 -171.898 -177.7381 59.7713 -56.4113 -102.4904 77.3779 132.617 -47.5146 16.0133 -164.1184 -57.4552 64.4916 -178.8982 63.29 -174.7632 -58.153 -179.7838 -57.8371 58.7732 57.8756 -64.0727 179.3471 179.9514 58.0031 -58.5771 -63.2946 174.7571 58.1769 179.4685 -0.0212 -0.4021 -179.8919 -179.5497 1.5146 0.3181 -178.6177 0.2113 -179.6393 179.7069 -0.1437 -0.0422 179.9541 178.8895 -1.1141 0.066 -179.8524 179.9161 -0.0022 -0.1508 179.7676 179.8529 -0.2288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 10151 LenP2D= 32946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.15D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00317 0.00481 0.00491 0.00599 0.00737 0.01009 0.01297 0.01583 0.01803 0.02028 0.02049 0.02086 0.02107 0.02107 0.02116 0.02120 0.02124 0.02159 0.02836 0.03723 0.03907 0.04211 0.04470 0.04756 0.04854 0.04988 0.05155 0.05470 0.05561 0.05859 0.06322 0.06731 0.07305 0.07662 0.07932 0.08017 0.08109 0.08131 0.08216 0.08275 0.08643 0.08885 0.10055 0.11598 0.12016 0.12287 0.14320 0.15856 0.15901 0.15995 0.15998 0.16004 0.16037 0.16128 0.17098 0.17669 0.18842 0.20027 0.20273 0.21242 0.21781 0.22008 0.22049 0.23602 0.24953 0.27364 0.27711 0.27834 0.28732 0.28976 0.29208 0.30562 0.32184 0.32622 0.32693 0.32714 0.32907 0.32970 0.33013 0.33028 0.33059 0.33106 0.33260 0.33995 0.34884 0.34929 0.35003 0.35258 0.36222 0.40563 0.41574 0.41911 0.43415 0.45143 0.45555 0.45954 0.47185 0.47971 0.50790 0.53089 0.92994 RFO step: Lambda=-4.08073639D-08. 1 2 0.00047508 0.00000034 0.00000039 0.00000014 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 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 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 D107 D108 3.53477 3.11543 3.04725 4.15193 2.77933 1.90754 1.89287 2.95418 2.94592 2.92357 2.92132 2.08619 2.09546 2.92037 2.09594 2.09061 2.78735 2.08488 2.91768 2.08932 2.09255 2.91873 2.09091 2.09119 2.09828 2.09106 2.69556 2.69819 2.65862 2.07245 2.66185 2.06805 2.67583 2.06901 2.67623 2.06999 2.07071 1.83945 1.84725 1.82276 2.07447 1.86416 1.99321 1.88255 1.83792 1.84869 1.93273 1.95779 1.91480 1.85648 1.94872 1.94445 1.89736 1.90075 1.92547 1.91541 1.87900 1.95206 1.89956 1.92570 1.91289 1.90629 1.86529 1.79919 1.84546 1.63743 2.14936 1.95809 1.98084 1.94889 1.89569 1.89687 1.91050 1.93222 1.87794 1.94710 1.90344 1.90059 1.93179 1.90676 1.87241 1.92461 1.91421 1.92246 1.91331 1.92248 1.86589 2.06509 2.14180 2.07630 2.10739 2.08485 2.09092 2.09465 2.07121 2.11728 2.09178 2.09501 2.09635 2.10251 2.08856 2.09211 2.09361 2.09408 2.09549 0.14413 2.35652 -1.81710 2.64101 0.36426 -1.65535 0.69756 -1.57919 2.68438 -1.63273 2.37370 0.35409 3.08621 -1.12208 1.06790 1.12730 -0.99813 -3.04077 -0.95941 -3.08483 1.15571 -3.06974 1.08801 -0.95463 -1.07648 3.09068 1.04921 0.95799 -1.15804 3.08367 3.01164 0.89561 -1.14586 -1.13334 0.94313 -2.87359 3.13625 -1.07046 1.39600 1.04785 3.12432 -0.69240 0.98896 -1.11948 3.12539 3.09801 0.98956 -1.04875 -1.11758 3.05716 1.01885 -0.98142 -3.12065 1.12447 1.12688 -1.01235 -3.05041 -3.11823 1.02573 -1.01233 -1.56151 1.57822 2.66726 -0.47620 0.20852 -2.93494 -0.98325 1.12542 -3.10874 1.11654 -3.05798 -1.00895 -3.09929 -0.99062 1.05840 0.97637 -1.13284 3.10185 3.09926 0.99005 -1.05844 -1.12592 3.04806 0.99956 -3.12517 0.02410 0.01822 -3.11570 3.12753 -0.00448 -0.01594 3.13523 -0.01134 3.13971 3.12255 -0.00958 0.00697 -3.13743 3.13873 -0.00568 0.00203 -3.13515 3.13416 -0.00303 0.00011 3.13729 -3.13866 -0.00148 -0.00010 0.00004 0.00006 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00052 0.00050 0.00051 0.00044 0.00039 0.00042 0.00045 0.00040 0.00043 0.00052 0.00046 0.00049 -0.00034 -0.00027 -0.00036 0.00011 0.00012 0.00009 0.00006 0.00008 0.00004 0.00014 0.00016 0.00012 -0.00010 -0.00007 -0.00005 -0.00005 -0.00002 0.00000 -0.00007 -0.00005 -0.00002 0.00004 0.00010 -0.00004 0.00001 0.00007 -0.00007 0.00000 0.00006 -0.00008 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00007 -0.00008 -0.00020 0.00007 -0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00010 -0.00008 0.00001 0.00003 0.00014 0.00021 0.00002 0.00009 -0.00004 0.00002 -0.00006 0.00000 -0.00003 -0.00004 -0.00010 -0.00011 0.00002 0.00006 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00061 0.00002 0.00017 -0.00004 -0.00009 0.00003 0.00000 0.00011 0.00001 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00018 -0.00005 0.00040 0.00009 -0.00037 0.00014 0.00002 0.00012 0.00008 0.00000 0.00003 -0.00004 -0.00011 0.00004 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00006 -0.00017 0.00017 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00189 0.00188 0.00221 0.00066 0.00069 0.00068 0.00083 0.00087 0.00085 0.00092 0.00095 0.00094 -0.00053 -0.00053 -0.00046 -0.00005 -0.00005 -0.00008 -0.00007 -0.00008 -0.00011 -0.00003 -0.00003 -0.00007 -0.00009 -0.00014 -0.00014 -0.00001 -0.00006 -0.00006 -0.00015 -0.00020 -0.00020 -0.00015 -0.00031 -0.00036 -0.00019 -0.00036 -0.00040 -0.00010 -0.00026 -0.00031 0.00007 0.00007 0.00008 0.00010 0.00010 0.00011 0.00013 0.00013 0.00014 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00007 0.00006 0.00004 0.00007 0.00023 0.00020 0.00029 0.00026 0.00034 0.00031 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00007 0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 3.53416 3.11545 3.04742 4.15189 2.77924 1.90757 1.89286 2.95429 2.94593 2.92351 2.92130 2.08619 2.09546 2.92037 2.09593 2.09062 2.78737 2.08490 2.91768 2.08932 2.09255 2.91872 2.09091 2.09119 2.09828 2.09106 2.69558 2.69818 2.65861 2.07244 2.66186 2.06805 2.67583 2.06901 2.67621 2.06999 2.07071 1.83927 1.84720 1.82316 2.07456 1.86379 1.99335 1.88256 1.83804 1.84878 1.93273 1.95782 1.91476 1.85637 1.94876 1.94444 1.89739 1.90071 1.92546 1.91541 1.87903 1.95203 1.89959 1.92569 1.91293 1.90627 1.86529 1.79924 1.84530 1.63761 2.14937 1.95806 1.98083 1.94887 1.89569 1.89686 1.91051 1.93224 1.87794 1.94716 1.90340 1.90056 1.93179 1.90676 1.87241 1.92460 1.91420 1.92248 1.91332 1.92247 1.86589 2.06506 2.14183 2.07630 2.10739 2.08485 2.09092 2.09465 2.07120 2.11730 2.09178 2.09502 2.09634 2.10252 2.08854 2.09212 2.09361 2.09407 2.09550 0.14603 2.35840 -1.81489 2.64166 0.36495 -1.65468 0.69839 -1.57833 2.68523 -1.63182 2.37466 0.35503 3.08569 -1.12260 1.06744 1.12725 -0.99818 -3.04085 -0.95948 -3.08491 1.15560 -3.06977 1.08798 -0.95469 -1.07656 3.09054 1.04907 0.95798 -1.15810 3.08361 3.01149 0.89541 -1.14606 -1.13349 0.94282 -2.87395 3.13606 -1.07082 1.39560 1.04775 3.12405 -0.69271 0.98904 -1.11941 3.12547 3.09811 0.98966 -1.04864 -1.11744 3.05730 1.01899 -0.98142 -3.12066 1.12450 1.12693 -1.01231 -3.05034 -3.11817 1.02577 -1.01226 -1.56128 1.57841 2.66754 -0.47595 0.20887 -2.93463 -0.98326 1.12541 -3.10875 1.11652 -3.05800 -1.00897 -3.09929 -0.99062 1.05841 0.97636 -1.13283 3.10186 3.09925 0.99006 -1.05844 -1.12592 3.04807 0.99957 -3.12522 0.02408 0.01819 -3.11568 3.12755 -0.00447 -0.01596 3.13521 -0.01129 3.13978 3.12256 -0.00955 0.00700 -3.13740 3.13876 -0.00565 0.00200 -3.13518 3.13411 -0.00307 0.00011 3.13728 -3.13867 -0.00150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000010 0.003090 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.506814e-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 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 5 9 6 30 33 7 8 9 10 19 20 11 21 22 13 23 12 24 25 12 26 27 28 29 14 15 16 31 17 32 18 34 18 35 36 1.8705 1.6486 1.6125 2.1971 1.4708 1.0094 1.0017 1.5633 1.5589 1.5471 1.5459 1.104 1.1089 1.5454 1.1091 1.1063 1.475 1.1033 1.544 1.1056 1.1073 1.5445 1.1065 1.1066 1.1104 1.1065 1.4264 1.4278 1.4069 1.0967 1.4086 1.0944 1.416 1.0949 1.4162 1.0954 1.0958 -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 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 3 3 3 4 4 5 6 1 2 2 2 7 7 8 6 6 6 10 10 19 6 6 6 11 11 21 1 1 1 6 6 13 7 7 7 12 12 24 8 8 8 12 12 26 10 10 10 11 11 28 9 9 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 9 5 9 9 30 33 7 8 9 8 9 9 10 19 20 19 20 20 11 21 22 21 22 22 6 13 23 13 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 14 15 15 16 31 31 17 32 32 18 34 34 18 35 35 17 36 36 105.3926 105.8396 104.4366 118.8583 106.8088 114.2027 107.8619 105.3052 105.9223 110.7371 112.1733 109.71 106.3686 111.6536 111.4085 108.7108 108.9051 110.3215 109.745 107.6588 111.8451 108.8366 110.3346 109.6002 109.2223 106.8733 103.0857 105.7372 93.818 123.149 112.1905 113.4936 111.6634 108.6152 108.6825 109.4637 110.7079 107.598 111.5604 109.0591 108.8959 110.6833 109.2494 107.281 110.2721 109.6761 110.1489 109.6247 110.1498 106.9078 118.3207 122.7162 118.963 120.7445 119.4532 119.8008 120.0147 118.6718 121.3111 119.8502 120.0354 120.1122 120.4651 119.6658 119.8689 119.9549 119.9821 120.0626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 4 5 9 3 3 3 4 4 4 5 5 5 30 30 30 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 6 6 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 15 15 9 9 14 14 13 13 31 31 13 13 32 32 14 14 34 34 15 15 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 9 9 9 9 9 9 9 9 9 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 33 33 33 6 13 23 6 13 23 6 13 23 7 8 9 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 13 23 1 13 23 1 13 23 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 14 15 14 15 14 15 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 16 31 16 31 17 32 17 32 18 34 18 34 18 35 18 35 17 36 17 36 16 36 16 8.2581 135.0186 -104.1122 151.3185 20.8703 -94.8449 39.967 -90.4811 153.8037 -93.5488 136.0031 20.2879 176.827 -64.2902 61.1862 64.5894 -57.1887 -174.2234 -54.9699 -176.748 66.2173 -175.8833 62.3386 -54.6961 -61.6775 177.083 60.1151 54.8886 -66.3509 176.6813 172.5544 51.3149 -65.653 -64.9358 54.0371 -164.6449 179.6941 -61.3329 79.9851 60.0372 179.0101 -39.6719 56.6633 -64.1417 179.0718 177.5027 56.6977 -60.0888 -64.0325 175.1625 58.376 -56.2313 -178.8 64.4276 64.5654 -58.0032 -174.7756 -178.6613 58.77 -58.0023 -89.4679 90.4251 152.8226 -27.2845 11.9475 -168.1595 -56.3361 64.4819 -178.1178 63.9729 -175.2091 -57.8088 -177.5763 -56.7583 60.642 55.9416 -64.9071 177.7228 177.5745 56.7258 -60.6443 -64.5103 174.6409 57.2708 -179.0589 1.3808 1.044 -178.5163 179.1941 -0.2569 -0.9136 179.6354 -0.6496 179.8923 178.9092 -0.549 0.3995 -179.7617 179.8357 -0.3255 0.1163 -179.6311 179.574 -0.1734 0.0065 179.7537 -179.8319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20169999999985 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,13,9,6,2,3,4,5,1/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,16.1,17.1/rA:36SOOO1O1CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s1s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.022668 0.000000 1.675790 3.927519 0.000000 1.454567 2.564431 2.449777 0.000000 1.432916 4.251383 2.496497 2.501366 0.000000 2.746054 1.423604 3.955270 2.883767 3.661218 0.000000 4.118395 2.360664 5.099512 4.379230 4.971942 1.540277 0.000000 3.169724 2.448122 4.734569 3.131378 3.615561 1.545263 2.564450 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74095 1.22752 0.97523 1.00647 1.17162 0.34657 1.79631 1.80177 1.80051 0.20910 0.20780 0.20737 0.70049 0.77103 0.75756 0.43766 0.40246 0.23132 1.13222 0.85954 0.92887 0.93559 1.31976 1.17117 0.98911 0.52106 0.37822 0.24641 1.13232 0.85946 0.93916 0.93979 1.05136 1.31742 1.09462 0.37818 0.54503 0.32185 1.13246 0.85914 0.94774 1.01533 1.16015 1.25174 1.02000 0.41069 0.49417 0.31624 1.13253 0.85900 0.96203 1.01363 1.18251 1.12516 1.10655 0.41794 0.35273 0.35037 1.17449 0.81390 0.73926 0.49821 0.86308 0.91133 0.72646 -0.02633 0.03903 -0.11405 1.17425 0.81410 0.72273 0.66037 0.91257 0.85062 0.91361 0.12656 0.08293 0.22419 1.17425 0.81412 0.71829 0.64815 0.86074 0.90196 0.91725 0.03870 0.17216 0.25972 1.17422 0.81368 0.70272 0.89008 0.92948 0.82229 0.92961 0.13674 0.07189 0.35105 1.17426 0.81423 0.72166 0.63381 0.84985 0.89613 0.92216 0.05074 0.15476 0.19774 1.17427 0.81422 0.72173 0.62717 0.87831 0.87458 0.91258 0.13381 0.08274 0.18569 1.17428 0.81427 0.72359 0.61467 0.89429 0.86856 0.90244 0.14152 0.07893 0.17928 1.17432 0.81388 0.75058 0.36545 0.86040 0.82341 0.92791 -0.11293 0.07436 -0.24626 1.17436 0.81399 0.75410 0.54543 0.88667 0.82143 0.92067 0.12273 0.19071 0.20178 1.17435 0.81394 0.75253 0.54987 0.90221 0.80141 0.92811 0.09780 0.14791 0.19396 1.17438 0.81411 0.75531 0.51749 0.88965 0.81002 0.92377 0.10798 0.15067 0.08266 1.17438 0.81408 0.75451 0.52698 0.88358 0.81570 0.92456 0.03735 0.19920 0.11719 1.17439 0.81412 0.75638 0.52990 0.89897 0.81351 0.90581 0.15869 0.20114 -0.00952 0.51033 0.23800 0.51451 0.27597 0.51354 0.27054 0.51175 0.23722 0.49383 0.16638 0.50970 0.26484 0.51535 0.28391 0.51490 0.28021 0.51176 0.27795 0.51498 0.29268 0.51560 0.27514 0.46170 0.14837 0.52001 0.24252 0.50736 0.17796 0.47350 0.12482 0.51893 0.24975 0.51909 0.24881 0.51919 0.24716 0.0550 3.0693 0.1337 3.0727 -106.3290 -128.0788 -108.9463 2.2636 -4.1151 5.0393 8.1224 -13.6274 5.5050 2.2636 -4.1151 5.0393 23.4509 90.6626 -4.3426 14.7362 33.1288 -2.4320 25.1989 13.0001 -25.1147 8.5563 -3466.3033 -2124.7083 -596.6113 126.9206 -5.4042 -11.6341 -18.9189 -34.3687 -70.9812 -879.3210 -649.3903 -438.3473 -8.4847 -63.1813 -6.5284 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 0 252.20169999999985 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,9,13,6,2;3,4,5,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3;2.1,3.1,4.3/rA:36S3OOO1O1CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.274638 0.000000 1.870519 4.579192 0.000000 1.648614 2.771900 2.802468 0.000000 1.612535 4.487035 2.783104 2.807913 0.000000 2.959719 1.470756 4.407288 3.203347 3.873325 0.000000 4.407381 2.422496 5.642991 4.713202 5.265360 1.563285 0.000000 3.231880 2.493389 5.005752 3.491695 3.517742 1.558912 2.553015 0.000000 2.197108 2.504816 3.221071 3.104856 3.214420 1.547086 2.490080 2.569736 0.000000 5.517669 2.954819 6.939050 5.509786 6.272200 2.568637 1.545895 2.973291 3.886938 0.000000 4.644140 3.020744 6.438898 4.524055 4.911877 2.571248 2.979423 1.545393 3.941009 2.534148 0.000000 5.668743 3.588456 7.328470 5.686999 6.060342 3.016455 2.556528 2.555014 4.395307 1.543970 1.544528 0.000000 2.959875 3.140898 3.142606 3.740693 4.218921 2.657958 3.131333 3.972508 1.475003 4.610109 5.216828 5.469485 0.000000 3.680903 4.551861 3.314908 4.788081 4.651309 3.890314 4.192760 5.025217 2.491310 5.730715 6.362246 6.545436 1.426429 0.000000 3.746132 3.002455 3.794207 3.962484 5.232710 3.149567 3.453114 4.650690 2.547713 4.708520 5.643715 5.816623 1.427821 2.458839 0.000000 4.845935 5.526078 4.081252 5.784918 5.901423 5.079729 5.213534 6.339598 3.792615 6.705202 7.609189 7.692633 2.462891 1.406883 2.837430 0.000000 4.891569 4.340128 4.472823 5.120533 6.365627 4.536432 4.639382 6.046235 3.825900 5.857251 7.020248 7.084158 2.456605 2.823383 1.408590 2.452188 0.000000 5.356646 5.441725 4.601242 5.926918 6.656333 5.343413 5.401749 6.773852 4.315030 6.762052 7.896319 7.930738 2.840908 2.442833 2.452056 1.415986 1.416201 0.000000 4.723939 2.622507 5.657634 4.972582 5.809642 2.183997 1.103963 3.504336 2.719225 2.189497 3.974757 3.513567 2.799449 3.844174 2.776879 4.625132 3.784720 4.602057 0.000000 4.690463 3.385801 5.866843 5.321072 5.309033 2.190149 1.108871 2.829637 2.658351 2.185776 3.392136 2.835352 3.337821 4.077524 3.987887 5.151528 5.079654 5.581987 1.786342 0.000000 3.556381 3.438110 5.228590 4.228581 3.494667 2.185602 2.828912 1.109121 2.733528 3.389547 2.183655 2.835728 4.163375 4.957634 5.096361 6.327064 6.434744 6.963845 3.832028 2.653696 0.000000 2.686385 2.760080 4.553663 2.805311 2.785397 2.202893 3.520515 1.106303 2.869690 3.975016 2.176675 3.505929 4.269873 5.299666 4.949483 6.621768 6.343845 7.068918 4.354096 3.844644 1.779427 0.000000 2.523352 3.453488 3.510082 3.790501 2.988707 2.213594 2.922541 2.703866 1.103271 4.298012 4.154497 4.568614 2.165710 2.613527 3.473270 4.014706 4.616207 4.835912 3.335257 2.664861 2.410091 3.025236 0.000000 5.640742 2.620570 7.026351 5.316960 6.561122 2.825602 2.168723 3.368412 4.231261 1.105621 2.801918 2.178037 4.831859 6.092533 4.636550 6.978855 5.754323 6.835674 2.487357 3.087863 4.055439 4.189247 4.860627 0.000000 6.472656 3.938448 7.790857 6.548188 7.225035 3.518321 2.170863 3.978929 4.657674 1.107332 3.503572 2.195251 5.197282 6.183291 5.242965 7.037170 6.229024 7.059578 2.511113 2.493617 4.217199 5.024161 4.986627 1.785742 0.000000 5.159775 4.023039 7.013217 5.085539 5.101815 3.520982 3.983246 2.174678 4.734746 3.502470 1.106462 2.194776 6.104345 7.166960 6.643590 8.472041 8.034761 8.856210 5.022943 4.217520 2.494031 2.491838 4.772384 3.819062 4.358836 0.000000 4.770093 2.706735 6.526943 4.259852 5.238131 2.837514 3.382536 2.172671 4.292444 2.803828 1.106613 2.176495 5.441375 6.718074 5.621235 7.887579 6.978602 8.002554 4.195402 4.065122 3.089671 2.484386 4.739090 2.617313 3.820554 1.782218 0.000000 5.944029 4.337001 7.570041 6.241384 6.137220 3.430950 2.838255 2.839294 4.559629 2.184310 2.184137 1.110363 5.670058 6.558204 6.227433 7.741875 7.464327 8.145290 3.846771 2.666208 2.669246 3.838679 4.472783 3.094974 2.512367 2.511066 3.093526 0.000000 6.637051 4.344365 8.327103 6.487384 7.012927 4.017974 3.515063 3.513788 5.456766 2.187529 2.188031 1.106543 6.489964 7.604282 6.712873 8.711899 7.947827 8.866893 4.353117 3.844217 3.845078 4.342481 5.670614 2.504456 2.542441 2.542158 2.498720 1.781016 0.000000 2.697548 1.009425 4.025316 1.834580 3.940082 2.023067 3.308771 2.696881 2.690449 3.878522 3.383789 4.279355 3.367486 4.726411 3.292025 5.716515 4.601715 5.666810 3.540894 4.162685 3.674260 2.539634 3.617287 3.537327 4.904084 4.226834 2.977386 5.006098 5.016272 0.000000 3.706105 5.073154 3.417206 5.083698 4.301580 4.162584 4.517447 5.016038 2.687614 6.054158 6.432577 6.660567 2.185373 1.096691 3.452229 2.171558 3.919976 3.436444 4.395400 4.176049 4.728141 5.255971 2.346510 6.560561 6.513933 7.110199 6.931762 6.516536 7.754779 5.200235 0.000000 3.817319 2.222545 4.213611 3.614013 5.350640 2.824419 3.198590 4.311890 2.764401 4.190128 5.090485 5.307936 2.176169 3.444547 1.094365 3.931647 2.187227 3.451340 2.582686 3.995617 4.964116 4.599077 3.828610 3.900200 4.813815 6.127110 4.891463 5.891189 6.105491 2.576296 4.348132 0.000000 2.343351 4.553686 1.001662 2.652965 3.477231 4.699059 5.948386 5.410865 3.695923 7.166104 6.734355 7.647045 3.453181 3.805553 3.724352 4.368641 4.292208 4.588377 5.860040 6.331356 5.806072 4.925555 4.211963 7.100587 8.036197 7.365757 6.660674 8.016073 8.589600 3.913493 4.138531 4.015433 0.000000 5.605111 6.569278 4.669060 6.678241 6.479886 6.021391 6.116560 7.188934 4.663139 7.622931 8.502379 8.562408 3.453963 2.172573 3.932287 1.094873 3.445083 2.181592 5.568859 5.915644 7.056385 7.458452 4.690812 7.971819 7.898932 9.315690 8.852019 8.512834 9.600102 6.738403 2.499965 5.026501 5.035807 0.000000 5.679493 4.736588 5.271308 5.639623 7.221694 5.198219 5.233841 6.729137 4.714073 6.263518 7.553508 7.576141 3.448203 3.918764 2.170565 3.443887 1.095392 2.179599 4.298948 5.805340 7.230022 7.020973 5.589365 5.992738 6.586520 8.604449 7.378376 8.062927 8.343645 5.004723 5.015337 2.519530 4.922539 4.349248 0.000000 6.379097 6.444762 5.462573 6.898231 7.671048 6.414914 6.400364 7.861847 5.410731 7.712032 8.956239 8.940339 3.936680 3.435419 3.443104 2.180939 2.181998 1.095774 5.535105 6.572421 8.051736 8.156081 5.908876 7.749265 7.934373 9.930888 9.034799 9.157038 9.849422 6.665551 4.340839 4.357306 5.374233 2.512870 2.510649 0.000000 0.5008401 0.3115632 0.2265322 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= 220 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 10052 LenP2D= 32237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1203.11473057925 -1203.16432617594 -0.049595596692 -1203.64063306696 -0.476306891012 -1203.68630756384 -0.045674496880 -1203.78400258202 -0.097695018183 -1203.79061415153 -0.006611569511 -1203.79243049357 -0.001816342044 -1203.79270263583 -0.000272142253 -1203.79271942580 -0.000016789968 -1203.79258970044 0.000129725357 -1203.79258887067 0.000000829768 -1203.79259055228 -0.000001681613 -1203.79259065703 -0.000000104748 -1203.79259072692 -0.000000069887 -1203.79259073245 -0.000000005533 -1203.79259073263 -0.000000000182 -1203.79259073266 -0.000000000029 -1203.79259073267 -0.000000000003 -1203.79259073 18 1.200782837139e+03 -6.102103067930e+03 2.059941689984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16240609e-02 1.20756966e+00 5.25972293e-02 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 16 8 8 8 8 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 0.062118990 0.079729099 0.001365449 -0.011142316 0.011573934 -0.036535541 0.063616231 0.003265548 0.007956839 -0.097650426 -0.019093232 -0.154921227 -0.025157631 -0.140142559 0.139253284 0.001771257 -0.012827216 0.008806146 0.007342801 0.004665890 0.002576859 -0.006629276 -0.003141641 0.003365950 -0.004260440 0.070303156 0.044661571 -0.001805837 0.005574132 -0.003584032 -0.007124154 -0.003144695 -0.002401137 -0.006991279 0.003785134 -0.001783258 -0.001944884 0.001745468 0.004350912 -0.002138083 -0.001661595 0.002367160 -0.003598217 0.000173088 -0.012465295 0.006549589 0.001238424 0.009090864 0.001378787 0.003817447 -0.007575676 0.008960926 0.005104065 -0.000610227 -0.002148900 -0.004183798 0.001299794 -0.001053164 -0.000785807 0.002690116 0.000843064 0.001474959 0.001478014 0.003045024 0.000951824 0.000267622 0.004839372 -0.008811582 -0.015209457 -0.000133329 -0.001471292 0.002156657 0.001156189 0.000763142 0.001214963 0.000025368 -0.001096214 0.000398046 0.000265688 0.001116894 0.000974260 0.001241838 -0.001164702 0.002504162 -0.000620264 0.000246077 -0.000586177 0.004680599 0.002723404 0.008682919 -0.002131832 -0.003276977 0.004363818 0.001112759 -0.000223791 0.002659282 -0.002574279 -0.002435181 -0.016324966 0.002710787 0.000531070 0.003414036 0.000990066 0.001999441 -0.003742963 0.004454977 0.002678086 -0.000158765 0.154921227 0.030190014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.88987291830 -1203.88987891408 -0.000005995780 -1203.88987732598 0.000001588091 -1203.88987907697 -0.000001750983 -1203.88987912139 -0.000000044422 -1203.88987914529 -0.000000023900 -1203.88987914937 -0.000000004085 -1203.88987914984 -0.000000000465 -1203.88987914985 -0.000000000014 -1203.88987914986 -0.000000000005 -1203.88987915 10 1.198841476100e+03 -5.956638229668e+03 1.988885824175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -88.291795 -18.797010 -18.781887 -18.779377 -18.757726 -9.986299 -9.982982 -9.947721 -9.936003 -9.935629 -9.931108 -9.930091 -9.927829 -9.909852 -9.903877 -9.895190 -9.893341 -9.892937 -7.882929 -5.903097 -5.902225 -5.898437 -0.988620 -0.933800 -0.911315 -0.889691 -0.809035 -0.766154 -0.738082 -0.700666 -0.687819 -0.680568 -0.645014 -0.609815 -0.574389 -0.565153 -0.558827 -0.533303 -0.505187 -0.487587 -0.469765 -0.454260 -0.444631 -0.436026 -0.432294 -0.418398 -0.412157 -0.400877 -0.400640 -0.396910 -0.391122 -0.365614 -0.361587 -0.357156 -0.349818 -0.344165 -0.338806 -0.334725 -0.324001 -0.311775 -0.298840 -0.286313 -0.280570 -0.276678 -0.273933 -0.265974 -0.263393 -0.253824 -0.251540 -0.249404 -0.230603 -0.225511 -0.140918 -0.090331 -0.062397 -0.042133 -0.031531 0.006986 0.048833 0.060448 0.072368 0.080874 0.085118 0.102080 0.109119 0.111305 0.112765 0.117207 0.121953 0.122985 0.128193 0.146200 0.150572 0.157581 0.160365 0.163622 0.175763 0.183989 0.188264 0.190669 0.200144 0.204244 0.211149 0.212345 0.217630 0.221719 0.237759 0.240160 0.260202 0.263774 0.272986 0.281822 0.291619 0.298001 0.309018 0.314111 0.321821 0.328721 0.335055 0.338149 0.344774 0.354309 0.356825 0.363470 0.374822 0.379150 0.386565 0.389703 0.401807 0.406647 0.419385 0.423849 0.438024 0.450079 0.455842 0.466555 0.469084 0.483725 0.497477 0.502708 0.515004 0.536295 0.548456 0.555130 0.573343 0.587409 0.597312 0.613572 0.624029 0.636482 0.640701 0.660298 0.665042 0.671247 0.691084 0.719551 0.727825 0.752289 0.755918 0.773721 0.774831 0.817258 0.831338 0.838077 0.852598 0.858786 0.888099 0.893088 0.901426 0.916205 0.950722 0.960349 0.967585 0.972632 0.987264 1.003921 1.012338 1.039669 1.062914 1.069142 1.085995 1.109671 1.120674 1.127329 1.141792 1.145148 1.173526 1.177532 1.215372 1.238342 1.255839 1.269530 1.304546 1.333663 1.347894 1.399786 1.411730 1.420744 1.463895 1.486461 1.626125 1.791105 5.081633 5.103169 5.132480 7.262283 22.310645 22.477103 22.525796 22.534512 22.575501 22.606320 22.609995 22.644390 22.660939 22.672434 22.687107 22.694976 22.751491 41.367057 41.405736 41.459957 41.582066 191.473963 121.097961 29.119142 29.118376 29.119137 29.117177 15.960837 15.955014 15.954317 15.955995 15.954380 15.955456 15.955319 15.953926 15.956348 15.956261 15.957872 15.958515 15.957699 18.406718 17.468681 17.474006 17.478710 2.576032 2.442517 2.779169 2.874633 1.508136 1.524769 1.457912 1.612591 1.576683 1.408895 1.995945 2.544563 1.417414 1.475619 1.440984 1.509935 1.315677 1.151001 1.885602 1.353273 1.414471 1.519012 1.569945 1.254995 2.266457 1.209444 1.211957 1.325297 1.329416 1.883050 1.449898 1.408755 1.258864 1.281838 1.241476 1.387708 1.376480 1.366359 1.584827 1.527886 1.321576 1.568037 1.880979 2.204782 1.700076 2.134723 1.680126 2.009400 2.139515 2.230194 2.545688 2.815558 1.400004 2.562471 2.401441 2.760426 1.542160 1.624889 1.612541 1.219250 1.227157 1.249142 1.060777 1.308483 1.261734 1.236196 1.277789 1.379280 1.269725 1.345380 1.252203 1.515683 1.592310 1.453639 1.584718 1.314164 1.610011 1.491540 1.312772 1.082136 1.220007 1.462428 1.460335 1.176970 1.624227 1.378526 1.328163 1.403340 1.428029 1.444374 1.439516 1.584610 1.565429 1.558799 1.731552 1.770281 1.787414 1.774524 1.880840 1.775086 1.770484 1.423926 1.772818 2.062508 1.682214 1.604387 2.186371 2.087944 2.426967 2.391692 2.356678 2.049230 2.313920 2.143104 2.184598 2.241222 2.420670 2.321817 2.209442 2.346121 2.300976 2.177770 2.283127 2.581357 3.028393 2.047835 2.290946 2.364766 2.259179 2.274420 2.318974 2.413334 2.698075 2.302447 2.052823 2.628779 2.659106 2.691682 2.229296 2.468031 2.772261 2.729365 2.918984 2.745727 2.842291 2.912585 2.909867 2.935276 2.938151 2.911980 3.034920 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0.57437 0.19887 -2.09957 1.93057 -1.39565 0.39739 0.93843 0.08479 -0.44758 -0.46881 0.19338 -0.22453 -0.31319 0.09235 -0.33862 -0.43414 0.14122 -0.08337 -0.15172 0.23471 0.22391 0.06249 -0.41483 -0.65480 -0.58352 -0.31849 0.23149 0.36559 0.26843 0.37337 -0.03413 -0.10570 0.32184 0.80729 0.88133 -0.42538 0.42727 -0.18761 -1.71276 -0.72967 0.72088 -1.80513 1.76293 0.76797 0.21621 0.28105 -0.87937 1.99334 0.70951 1.10256 -0.11004 1.14701 -0.54364 0.52351 -0.32254 -1.78704 -0.25405 0.18183 -0.00798 0.00846 0.04385 0.04094 -0.09079 0.05652 -0.07991 -0.06466 0.05280 0.01977 0.00230 0.02545 0.00262 -0.02473 -0.07832 -0.01871 -0.03564 0.00843 0.00587 0.00201 0.01051 0.00854 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74120 1.22711 0.98050 1.00349 1.18232 0.59271 1.79296 1.79849 1.79555 0.21091 0.20951 0.20889 0.62831 0.71044 0.68446 0.47729 0.47352 0.29927 1.13232 0.85945 0.93622 0.94956 1.33050 1.14212 0.97214 0.53566 0.35883 0.26818 1.13265 0.85919 0.96579 0.96099 0.95347 1.30759 1.07471 0.36728 0.57472 0.35775 1.13282 0.85898 0.97279 1.01444 1.16451 1.23097 0.87500 0.48869 0.52207 0.31919 1.13289 0.85886 0.98468 1.01651 1.12453 1.04226 1.08632 0.44238 0.39108 0.42287 1.17450 0.81388 0.73384 0.54773 0.86928 0.90097 0.72309 -0.03800 0.04768 -0.10251 1.17431 0.81409 0.72438 0.66596 0.90826 0.83780 0.90967 0.13092 0.09750 0.21306 1.17428 0.81413 0.72020 0.65655 0.85537 0.90007 0.91077 0.04718 0.17806 0.23299 1.17465 0.81356 0.73870 0.82748 0.92198 0.68273 0.89613 0.05649 0.15350 0.30158 1.17428 0.81424 0.72263 0.63773 0.84132 0.89189 0.92653 0.04707 0.15184 0.19604 1.17428 0.81423 0.72197 0.63430 0.86971 0.87100 0.91944 0.11682 0.08758 0.18547 1.17430 0.81428 0.72353 0.61997 0.89078 0.86201 0.90212 0.14512 0.07624 0.18279 1.17434 0.81393 0.75147 0.40799 0.88795 0.81938 0.90015 -0.14578 0.08205 -0.19946 1.17442 0.81398 0.75825 0.56507 0.90044 0.80118 0.89701 0.07456 0.18123 0.20385 1.17441 0.81394 0.75596 0.57975 0.92691 0.77736 0.89925 0.12609 0.15958 0.18647 1.17440 0.81413 0.75525 0.53336 0.91035 0.80254 0.89670 0.09641 0.15132 0.09180 1.17441 0.81410 0.75488 0.53647 0.89609 0.80847 0.90259 -0.00457 0.21465 0.13382 1.17445 0.81412 0.76010 0.54596 0.91958 0.79040 0.87854 0.13818 0.18558 0.01904 0.51438 0.24177 0.51269 0.27696 0.51241 0.28786 0.51334 0.23382 0.50890 0.18568 0.51075 0.25600 0.51390 0.28760 0.51415 0.28471 0.51116 0.26912 0.51354 0.29894 0.51490 0.27520 0.45876 0.17781 0.51485 0.24893 0.50597 0.16895 0.47474 0.14964 0.51482 0.24799 0.51467 0.24815 0.51474 0.24714 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 S O O O O 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 0.983059 -0.484965 -0.554148 -0.579454 -0.502367 0.329542 -0.475953 -0.489603 -0.566799 -0.403569 -0.394807 -0.391125 0.507981 -0.369990 -0.399713 -0.226269 -0.230918 -0.225953 0.243843 0.210341 0.199731 0.252839 0.305424 0.233251 0.198503 0.201137 0.219719 0.187512 0.209904 0.363431 0.236225 0.325083 0.375626 0.237187 0.237177 0.238117 0.00000 7.71390622e-01 2.08204219e+00 5.94677270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9607 5.2920 1.5115 5.8425 -100.4422 -133.9163 -113.3433 2.5052 -4.4287 1.4646 15.4584 -18.0157 2.5573 2.5052 -4.4287 1.4646 57.5681 122.8870 11.1914 14.4434 42.3357 0.2344 26.8977 22.5615 -20.5189 1.3383 -3643.0294 -2397.6908 -622.5116 163.5995 7.9872 16.1596 -4.0150 -20.1508 -73.3365 -984.4383 -713.4025 -483.2999 -7.3094 -57.2055 2.8436 0 -1203.8898791 4.584E-9 1.983E-5 11.4929474,-13.3942566,1.9013092,1.862584,-3.2926441,1.0888821 C01 [X(C13H18O4S1)] 0.7713906 2.0820422 0.5946773 @ 0.000143848 0.000016888 0.000012680 -0.000001960 0.000000589 0.000013665 -0.000104813 0.000001837 -0.000013233 0.000001872 0.000008811 -0.000040108 -0.000036746 -0.000034494 0.000034548 -0.000001494 -0.000001916 -0.000010114 0.000000037 0.000015147 0.000008758 -0.000003526 0.000004059 -0.000003296 -0.000028451 -0.000002518 -0.000002613 0.000005614 0.000000262 -0.000002060 0.000006220 0.000014551 -0.000006793 -0.000001607 0.000007583 -0.000007989 0.000001359 0.000000151 -0.000007624 -0.000006178 -0.000004615 0.000008276 0.000002848 -0.000009755 0.000007237 -0.000002679 -0.000008152 0.000004959 0.000009701 -0.000005715 0.000011390 -0.000001623 -0.000008882 0.000007787 0.000003659 0.000001888 -0.000001223 -0.000000782 -0.000000246 -0.000002838 -0.000003859 0.000003166 -0.000005297 -0.000002899 0.000003521 -0.000005436 -0.000005661 -0.000000488 0.000008839 0.000006545 0.000006013 -0.000004926 0.000006387 0.000005013 -0.000003761 -0.000001754 0.000007106 -0.000008282 0.000002169 0.000007584 -0.000006643 -0.000000802 0.000006597 -0.000007519 0.000003494 0.000009206 -0.000007575 0.000005735 -0.000003198 -0.000013355 -0.000004951 -0.000005477 0.000002638 0.000005782 0.000000537 0.000004058 -0.000002217 -0.000005578 0.000006621 -0.000003191 -0.000010975 0.000008219 0.000007379 -0.000006955 0.000008752 0.000002545 -0.000011541 0.000012260 252.20169999999985 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,9,13,6,2;3,4,5,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3;2.1,3.1,4.3/rA:36S3OOO1O1CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000242033 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20169999999985 0 1 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,9,13,6,2;3,4,5,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3;2.1,3.1,4.3/rA:36S3OOO1O1CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12207.inp" -scrdir="/scratch/" chk=000242033-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242033 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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 (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| 0.000530 0.000104 0.167224 0.026063 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.108276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.0210230460 224 516 224 72 72 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 36 36 36 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 0 252.20169999999985 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,9,13,6,2;3,4,5,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3;2.1,3.1,4.3/rA:36S3OOO1O1CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.274638 0.000000 1.870518 4.579192 0.000000 1.648615 2.771900 2.802469 0.000000 1.612535 4.487034 2.783104 2.807913 0.000000 2.959720 1.470757 4.407289 3.203348 3.873325 0.000000 4.407382 2.422496 5.642992 4.713202 5.265360 1.563284 0.000000 3.231881 2.493390 5.005753 3.491696 3.517742 1.558912 2.553015 0.000000 2.197108 2.504817 3.221071 3.104856 3.214419 1.547087 2.490081 2.569736 0.000000 5.517669 2.954819 6.939050 5.509786 6.272199 2.568636 1.545895 2.973290 3.886938 0.000000 4.644140 3.020744 6.438898 4.524055 4.911876 2.571248 2.979423 1.545393 3.941010 2.534148 0.000000 5.668743 3.588456 7.328470 5.686999 6.060341 3.016454 2.556527 2.555013 4.395307 1.543969 1.544528 0.000000 2.959875 3.140899 3.142606 3.740693 4.218920 2.657958 3.131333 3.972509 1.475002 4.610110 5.216828 5.469485 0.000000 3.680903 4.551862 3.314908 4.788082 4.651310 3.890314 4.192760 5.025217 2.491309 5.730715 6.362246 6.545435 1.426429 0.000000 3.746132 3.002456 3.794208 3.962484 5.232710 3.149568 3.453114 4.650691 2.547714 4.708520 5.643715 5.816623 1.427822 2.458839 0.000000 4.845935 5.526077 4.081252 5.784918 5.901423 5.079729 5.213534 6.339598 3.792615 6.705202 7.609188 7.692632 2.462891 1.406882 2.837430 0.000000 4.891569 4.340129 4.472823 5.120533 6.365627 4.536432 4.639382 6.046235 3.825900 5.857252 7.020248 7.084158 2.456606 2.823383 1.408590 2.452187 0.000000 5.356647 5.441725 4.601243 5.926919 6.656333 5.343414 5.401749 6.773853 4.315030 6.762052 7.896319 7.930737 2.840908 2.442833 2.452056 1.415986 1.416200 0.000000 4.723939 2.622508 5.657634 4.972582 5.809641 2.183996 1.103963 3.504335 2.719225 2.189497 3.974757 3.513567 2.799449 3.844173 2.776879 4.625131 3.784720 4.602056 0.000000 4.690464 3.385801 5.866843 5.321072 5.309032 2.190148 1.108871 2.829636 2.658351 2.185776 3.392136 2.835352 3.337821 4.077524 3.987887 5.151528 5.079654 5.581987 1.786342 0.000000 3.556381 3.438110 5.228591 4.228582 3.494667 2.185603 2.828913 1.109121 2.733529 3.389547 2.183655 2.835728 4.163375 4.957634 5.096362 6.327064 6.434745 6.963845 3.832029 2.653696 0.000000 2.686385 2.760080 4.553663 2.805311 2.785396 2.202893 3.520515 1.106304 2.869690 3.975016 2.176675 3.505929 4.269873 5.299666 4.949483 6.621767 6.343845 7.068918 4.354096 3.844644 1.779427 0.000000 2.523352 3.453488 3.510081 3.790502 2.988707 2.213594 2.922541 2.703867 1.103271 4.298012 4.154498 4.568614 2.165709 2.613527 3.473270 4.014706 4.616206 4.835912 3.335257 2.664860 2.410092 3.025236 0.000000 5.640742 2.620570 7.026351 5.316960 6.561122 2.825602 2.168723 3.368413 4.231262 1.105621 2.801919 2.178038 4.831860 6.092534 4.636550 6.978855 5.754323 6.835674 2.487357 3.087864 4.055440 4.189247 4.860628 0.000000 6.472656 3.938448 7.790857 6.548188 7.225035 3.518321 2.170863 3.978929 4.657675 1.107333 3.503573 2.195251 5.197282 6.183291 5.242965 7.037169 6.229024 7.059577 2.511113 2.493617 4.217199 5.024161 4.986628 1.785743 0.000000 5.159775 4.023038 7.013217 5.085539 5.101814 3.520981 3.983246 2.174677 4.734746 3.502469 1.106462 2.194776 6.104345 7.166960 6.643590 8.472040 8.034761 8.856210 5.022943 4.217520 2.494031 2.491838 4.772384 3.819062 4.358836 0.000000 4.770093 2.706735 6.526944 4.259853 5.238130 2.837514 3.382535 2.172671 4.292445 2.803828 1.106613 2.176495 5.441376 6.718075 5.621235 7.887578 6.978602 8.002555 4.195402 4.065122 3.089672 2.484387 4.739090 2.617314 3.820554 1.782218 0.000000 5.944030 4.337002 7.570041 6.241384 6.137220 3.430950 2.838255 2.839294 4.559630 2.184310 2.184137 1.110363 5.670058 6.558204 6.227433 7.741874 7.464327 8.145290 3.846771 2.666209 2.669246 3.838680 4.472783 3.094975 2.512367 2.511066 3.093525 0.000000 6.637051 4.344365 8.327103 6.487384 7.012926 4.017973 3.515063 3.513787 5.456766 2.187528 2.188031 1.106543 6.489964 7.604281 6.712873 8.711898 7.947827 8.866893 4.353117 3.844216 3.845077 4.342481 5.670614 2.504456 2.542441 2.542158 2.498719 1.781016 0.000000 2.697548 1.009425 4.025316 1.834579 3.940082 2.023067 3.308771 2.696881 2.690449 3.878522 3.383789 4.279355 3.367486 4.726411 3.292025 5.716514 4.601716 5.666810 3.540894 4.162685 3.674260 2.539634 3.617287 3.537327 4.904084 4.226834 2.977387 5.006098 5.016272 0.000000 3.706105 5.073154 3.417206 5.083698 4.301580 4.162584 4.517447 5.016038 2.687613 6.054157 6.432577 6.660566 2.185372 1.096690 3.452228 2.171558 3.919975 3.436444 4.395398 4.176048 4.728141 5.255971 2.346510 6.560561 6.513933 7.110198 6.931762 6.516536 7.754778 5.200234 0.000000 3.817320 2.222545 4.213612 3.614014 5.350641 2.824419 3.198590 4.311890 2.764401 4.190128 5.090485 5.307935 2.176170 3.444548 1.094365 3.931647 2.187227 3.451340 2.582686 3.995617 4.964116 4.599077 3.828610 3.900200 4.813815 6.127109 4.891463 5.891189 6.105490 2.576296 4.348132 0.000000 2.343351 4.553686 1.001663 2.652965 3.477232 4.699060 5.948387 5.410866 3.695922 7.166104 6.734355 7.647045 3.453181 3.805553 3.724353 4.368642 4.292208 4.588378 5.860041 6.331356 5.806073 4.925555 4.211964 7.100587 8.036198 7.365757 6.660675 8.016073 8.589600 3.913493 4.138531 4.015434 0.000000 5.605111 6.569279 4.669060 6.678242 6.479886 6.021392 6.116560 7.188934 4.663138 7.622931 8.502379 8.562408 3.453963 2.172573 3.932286 1.094874 3.445083 2.181592 5.568859 5.915644 7.056386 7.458452 4.690811 7.971819 7.898931 9.315689 8.852019 8.512834 9.600101 6.738403 2.499964 5.026501 5.035807 0.000000 5.679493 4.736588 5.271308 5.639623 7.221694 5.198219 5.233842 6.729138 4.714073 6.263519 7.553508 7.576141 3.448204 3.918765 2.170565 3.443887 1.095393 2.179599 4.298949 5.805341 7.230023 7.020973 5.589365 5.992738 6.586520 8.604449 7.378377 8.062928 8.343645 5.004724 5.015336 2.519530 4.922539 4.349248 0.000000 6.379098 6.444763 5.462573 6.898232 7.671049 6.414915 6.400364 7.861848 5.410731 7.712032 8.956239 8.940339 3.936681 3.435420 3.443104 2.180939 2.181998 1.095774 5.535105 6.572421 8.051737 8.156081 5.908877 7.749266 7.934373 9.930888 9.034799 9.157039 9.849422 6.665552 4.340838 4.357307 5.374234 2.512870 2.510649 0.000000 C13H18O4S 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 0 252.20169999999985 AuxInfo=1/0/N:18,12,16,17,10,11,14,15,7,8,9,13,6,2;3,4,5,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3;2.1,3.1,4.3/rA:36S3OOO1O1CCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2;s6;s6;s6;s7;s8;s10s11;s9;s13;s13;s14;s15;s16s17;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s2;s14;s15;s3;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5008401 0.3115632 0.2265322 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= 11026 NPrTT= 55046 LenC2= 10052 LenP2D= 32237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.12D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1203.16030192799 -1203.32735501326 -0.167053085267 -1203.02519278095 0.302162232310 -1202.05716054119 0.968032239753 -1202.05710439206 0.000056149130 -1202.58450332450 -0.527398932440 -1202.94128472560 -0.356781401098 -1203.66015122434 -0.718866498741 -1200.08205823463 3.578092989710 -1203.56946131404 -3.487403079412 -1203.70741881300 -0.137957498952 -1203.81550103667 -0.108082223675 -1203.85674263139 -0.041241594719 -1203.88426017989 -0.027517548504 -1203.88953222434 -0.005272044446 -1203.88986766062 -0.000335436281 -1203.88988954786 -0.000021887240 -1203.88989208372 -0.000002535859 -1203.88989374820 -0.000001664483 -1203.88989456846 -0.000000820257 -1203.88989473106 -0.000000162597 -1203.88989475807 -0.000000027017 -1203.88989476056 -0.000000002481 -1203.88989476064 -0.000000000089 -1203.88989476067 -0.000000000024 -1203.88989476 25 1.198841438820e+03 -5.956638020826e+03 1.988885664199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238439. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.39D+02 1.97D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 3.10D+02 3.68D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.00D+00 2.11D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 8.13D-04 3.11D-03. 70 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 8.89D-08 2.34D-05. 7 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 6.54D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.50D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.14D-15 Solved reduced A of dimension 512 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.168 -23.972 194.328 -2.346 -10.315 149.720 422.370 -80.417 431.414 -17.009 -49.399 370.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3096.200S 2018-01-18T19:08:42.000+01:00 -88.29180 -18.79702 -18.78189 -18.77937 -18.75772 -9.98630 -9.98299 -9.94772 -9.93601 -9.93563 -9.93111 -9.93009 -9.92783 -9.90985 -9.90387 -9.89519 -9.89334 -9.89293 -7.88293 -5.90310 -5.90223 -5.89844 -0.98862 -0.93380 -0.91132 -0.88969 -0.80903 -0.76615 -0.73808 -0.70067 -0.68782 -0.68057 -0.64502 -0.60982 -0.57439 -0.56515 -0.55883 -0.53330 -0.50519 -0.48758 -0.46977 -0.45426 -0.44463 -0.43602 -0.43229 -0.41840 -0.41216 -0.40088 -0.40064 -0.39691 -0.39112 -0.36562 -0.36159 -0.35716 -0.34982 -0.34417 -0.33881 -0.33473 -0.32400 -0.31177 -0.29884 -0.28631 -0.28057 -0.27668 -0.27393 -0.26598 -0.26339 -0.25382 -0.25154 -0.24940 -0.23060 -0.22551 -0.14092 -0.09034 -0.06239 -0.04214 -0.03154 0.00701 0.04882 0.06044 0.07237 0.08087 0.08513 0.10208 0.10911 0.11131 0.11277 0.11720 0.12195 0.12298 0.12819 0.14620 0.15058 0.15758 0.16036 0.16362 0.17576 0.18399 0.18826 0.19067 0.20014 0.20425 0.21115 0.21234 0.21762 0.22171 0.23777 0.24016 0.26017 0.26376 0.27299 0.28180 0.29162 0.29799 0.30903 0.31412 0.32185 0.32872 0.33506 0.33815 0.34476 0.35430 0.35684 0.36347 0.37478 0.37917 0.38656 0.38969 0.40180 0.40663 0.41939 0.42386 0.43803 0.45009 0.45584 0.46655 0.46907 0.48373 0.49748 0.50270 0.51501 0.53631 0.54846 0.55512 0.57336 0.58741 0.59731 0.61356 0.62403 0.63650 0.64072 0.66032 0.66506 0.67124 0.69108 0.71956 0.72781 0.75231 0.75592 0.77371 0.77485 0.81724 0.83135 0.83808 0.85262 0.85879 0.88810 0.89308 0.90141 0.91621 0.95073 0.96033 0.96757 0.97263 0.98726 1.00394 1.01233 1.03966 1.06290 1.06914 1.08597 1.10967 1.12067 1.12734 1.14179 1.14513 1.17354 1.17754 1.21538 1.23833 1.25584 1.26953 1.30454 1.33365 1.34789 1.39979 1.41174 1.42076 1.46390 1.48645 1.62615 1.79109 5.08163 5.10317 5.13248 7.26228 22.31065 22.47710 22.52580 22.53451 22.57550 22.60632 22.60999 22.64439 22.66094 22.67244 22.68710 22.69498 22.75149 41.36705 41.40574 41.45996 41.58207 191.47396 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 S O O O O 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 0.983178 -0.484934 -0.554177 -0.579480 -0.502363 0.329488 -0.475878 -0.489651 -0.567061 -0.403560 -0.394730 -0.391279 0.507968 -0.369868 -0.399664 -0.226292 -0.230939 -0.225921 0.243888 0.210351 0.199716 0.252874 0.305498 0.233262 0.198489 0.201145 0.219697 0.187554 0.209934 0.363416 0.236196 0.325052 0.375616 0.237187 0.237193 0.238094 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 S O O O O C C C C C C C C C C C C C 0.983178 -0.121518 -0.178560 -0.579480 -0.502363 0.329488 -0.021639 -0.037061 -0.261563 0.028191 0.026112 0.006209 0.507968 -0.133672 -0.074612 0.010895 0.006254 0.012173 0.00000 6.22565832e-01 -2.16756647e+00 -4.44360305e-01 2.28168021e+02 -2.39715101e+01 1.94328072e+02 -2.34564589e+00 -1.03148286e+01 1.49719647e+02 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