Gaussian 09 GINC-KIMIK2069 CBGUSER 000046336 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.20909999999975 0 1 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6423.inp" -scrdir="/scratch/" chk=000046336.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046336 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 12 15 7 7 14 15 10 14 16 35 15 17 36 11 12 13 28 29 30 31 32 33 34 18 20 19 21 22 37 23 38 24 39 25 40 26 41 27 42 26 43 27 44 45 46 1.4231 1.3737 1.4235 1.3734 1.2349 1.2351 1.2249 1.2249 1.4913 1.3814 1.4134 1.0171 1.3813 1.4135 1.0171 1.5344 1.5345 1.5288 1.0981 1.0978 1.0978 1.0981 1.097 1.0969 1.097 1.395 1.3949 1.395 1.3949 1.3948 1.087 1.3948 1.087 1.3949 1.0812 1.3949 1.0812 1.3948 1.0861 1.3947 1.086 1.395 1.0862 1.395 1.0862 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 12 3 3 4 14 14 16 15 15 17 7 7 7 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 10 10 10 32 32 33 1 1 5 2 2 6 8 8 18 9 9 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 4 10 10 16 35 35 17 36 36 11 12 13 12 13 13 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 5 8 8 6 9 9 18 20 20 19 21 21 22 37 37 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 26 43 43 27 44 44 24 45 45 25 46 46 116.3917 116.3729 126.2573 116.9851 116.7501 128.0022 116.236 115.7618 128.0099 116.2301 115.76 106.9239 106.9168 106.2366 110.281 113.0029 113.0206 111.2975 108.7838 108.7579 111.0942 109.1189 107.6926 111.2877 108.785 108.75 109.1482 111.0362 107.7413 109.6576 112.9036 112.9016 106.4445 106.4401 108.0974 123.1971 109.0525 127.7504 123.2143 109.042 127.7436 119.9889 120.0181 119.993 119.9948 120.0158 119.9893 120.0045 120.7393 119.2562 120.0055 120.7328 119.2617 120.001 124.1587 115.8404 120.0004 124.1562 115.8434 120.0 120.009 119.991 120.0039 120.004 119.9921 119.9982 120.074 119.9278 120.0009 120.072 119.9271 120.0033 120.0002 119.9965 119.9999 120.004 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 15 15 15 12 12 3 3 3 4 4 4 16 16 35 35 14 14 35 35 17 17 36 36 15 15 36 36 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 20 20 8 8 18 18 9 9 21 21 9 9 19 19 16 16 37 37 17 17 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 44 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 14 14 12 12 12 15 15 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 28 29 5 8 10 30 31 6 9 11 12 13 11 12 13 1 5 1 5 18 20 18 20 2 6 2 6 19 21 19 21 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 22 37 22 37 24 39 24 39 23 38 23 38 25 40 25 40 26 41 26 41 27 42 27 42 26 43 26 43 27 44 27 44 24 45 24 45 25 46 25 46 22 45 22 45 23 46 23 46 179.9997 -57.2758 59.7581 0.0002 179.9599 179.9994 -59.7112 57.3772 -0.0083 179.9607 -120.9377 120.947 -0.0039 58.1219 -59.9934 179.0557 179.997 -0.0457 0.0029 179.9602 -179.9987 -0.0269 -0.0046 179.9673 -179.997 -0.0298 -0.0124 179.9548 179.9898 -0.0387 0.0052 179.9767 57.332 -64.054 177.3602 173.2255 51.8395 -66.7463 -59.1992 179.4148 60.829 -57.3161 -177.3909 63.98 -173.2141 66.7112 -51.9179 59.2204 -60.8544 -179.4835 179.9998 -61.494 61.5003 -63.0628 55.4435 178.4377 63.0612 -178.4325 -55.4382 179.9822 -0.0182 0.0104 -179.99 -179.9725 0.0056 -0.0006 179.9774 179.9749 -0.0179 0.0034 -179.9894 -179.9747 0.0224 -0.0032 179.9939 -0.0095 179.9948 179.9908 -0.0048 -0.0001 179.9965 179.9929 -0.0105 -0.0099 179.9953 -179.9897 0.0155 -0.0003 179.9942 -179.9977 -0.0032 -0.001 -179.9883 179.9946 0.0074 -0.0035 179.9979 179.9999 0.0013 0.0107 179.998 -179.9945 -0.0072 0.0037 -179.9977 -179.9908 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 13881 LenP2D= 42569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.15D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00382 0.00389 0.00481 0.00487 0.00963 0.01130 0.01360 0.01514 0.01723 0.01899 0.01939 0.01958 0.01997 0.02040 0.02127 0.02143 0.02153 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02164 0.02250 0.02336 0.03848 0.05071 0.05142 0.05325 0.05523 0.05735 0.05743 0.05909 0.06177 0.06850 0.07047 0.07921 0.11123 0.11532 0.13831 0.14047 0.14419 0.15003 0.15117 0.15956 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16153 0.16180 0.19299 0.21885 0.22000 0.22000 0.22017 0.22074 0.22122 0.23118 0.23412 0.23491 0.24259 0.24426 0.24986 0.25001 0.25005 0.25056 0.25469 0.27566 0.28995 0.29293 0.29482 0.30545 0.32772 0.33794 0.33896 0.33930 0.34022 0.34039 0.34255 0.34476 0.35163 0.35177 0.35236 0.35258 0.35272 0.35273 0.35277 0.35433 0.35857 0.36388 0.37815 0.41971 0.42210 0.42280 0.42443 0.42609 0.43494 0.44358 0.44805 0.44865 0.45839 0.46247 0.46460 0.46471 0.46484 0.46493 0.46553 0.48532 0.48819 0.50071 0.50427 0.55229 0.61571 0.75180 0.88732 0.93241 0.93621 RFO step: Lambda=-6.43514944D-08. 1 2 0.00066287 0.00000028 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.77570 2.69473 2.77571 2.69473 2.41681 2.43447 2.37033 2.37033 2.97777 2.60188 2.69396 1.93316 2.60188 2.69394 1.93316 2.92898 2.92895 2.89010 2.08156 2.08898 2.08898 2.08158 2.08491 2.08021 2.08021 2.68341 2.68169 2.68341 2.68169 2.66344 2.07398 2.66344 2.07398 2.66751 2.06338 2.66751 2.06338 2.67286 2.07004 2.67287 2.07004 2.67122 2.07051 2.67123 2.07051 2.06909 2.06909 2.02221 2.02226 2.17850 2.07619 2.02850 2.22972 2.00509 2.04837 2.22967 2.00510 2.04840 1.85518 1.85513 1.91530 1.87415 1.97815 1.97794 1.93684 1.85142 1.90600 1.92536 1.90357 1.94047 1.93654 1.90599 1.85161 1.90356 1.92550 1.94045 1.90317 1.93687 1.93678 1.90266 1.90270 1.88107 2.16228 1.87081 2.25008 2.16230 1.87081 2.25006 2.04510 2.14348 2.09460 2.04512 2.14345 2.09461 2.09557 2.09416 2.09345 2.09556 2.09417 2.09346 2.07955 2.09236 2.11127 2.07954 2.09236 2.11129 2.10007 2.08478 2.09833 2.10007 2.08479 2.09833 2.11518 2.07563 2.09237 2.11518 2.07563 2.09238 2.08140 2.09973 2.10205 2.08141 2.09973 2.10205 1.86580 -2.32596 -0.23320 0.02185 -3.12596 -1.86775 0.23105 2.32389 -0.02118 3.12624 -2.14540 2.14490 -0.00011 0.99621 -0.99667 3.14151 -3.13271 0.00225 0.00387 3.13883 -3.13777 0.00272 0.00894 -3.13375 3.13315 -0.00222 -0.00353 -3.13891 3.13785 -0.00263 -0.00876 3.13395 1.14732 -0.89942 -3.03542 3.12716 1.08042 -1.05558 -0.95790 -3.00465 1.14254 -1.14630 3.03664 0.90058 -3.12618 1.05676 -1.07929 0.95876 -1.14148 3.00565 -3.14144 -1.04536 1.04568 -1.07059 1.02548 3.11653 1.07110 -3.11601 -1.02497 3.14024 -0.00026 -0.00029 -3.14079 -3.13999 0.00129 0.00048 -3.14143 -3.14022 0.00028 0.00029 3.14079 3.13996 -0.00133 -0.00049 3.14141 0.00001 -3.14126 3.14051 -0.00076 -0.00001 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0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00011 -0.00008 -0.00009 -0.00004 -0.00009 0.00043 0.00044 0.00042 -0.00009 0.00014 0.00010 0.00000 0.00004 0.00009 0.00000 0.00004 0.00017 0.00011 0.00005 -0.00001 -0.00028 -0.00033 -0.00015 -0.00020 -0.00027 -0.00003 -0.00014 0.00010 0.00027 0.00033 0.00014 0.00020 -0.00030 -0.00031 -0.00029 -0.00037 -0.00038 -0.00036 -0.00021 -0.00022 -0.00020 0.00017 0.00012 0.00015 0.00025 0.00020 0.00022 0.00009 0.00004 0.00007 -0.00011 -0.00008 -0.00012 -0.00024 -0.00020 -0.00025 0.00000 0.00003 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00004 0.00005 -0.00001 0.00000 0.00005 0.00005 -0.00001 -0.00001 -0.00005 -0.00006 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 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0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00032 0.00038 0.00035 -0.00009 0.00010 0.00012 0.00019 0.00011 -0.00005 -0.00014 0.00008 0.00004 0.00001 0.00010 0.00006 0.00003 -0.00018 0.00002 -0.00004 0.00016 0.00005 0.00012 -0.00009 -0.00002 0.00009 0.00000 -0.00003 -0.00013 -0.00004 -0.00013 0.00009 -0.00001 -0.00014 -0.00022 -0.00020 -0.00014 -0.00021 -0.00020 -0.00007 -0.00014 -0.00013 0.00005 0.00003 0.00007 0.00006 0.00004 0.00008 0.00003 0.00002 0.00005 -0.00004 -0.00006 -0.00005 -0.00013 -0.00014 -0.00013 -0.00005 -0.00007 -0.00005 0.00006 0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00002 0.00005 -0.00007 -0.00004 0.00002 0.00005 0.00006 0.00003 -0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00002 0.00007 0.00005 -0.00001 0.00001 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00010 -0.00011 -0.00010 -0.00010 -0.00002 -0.00008 0.00000 0.00000 0.00067 0.00003 -0.00004 0.00001 0.00004 0.00000 0.00000 -0.00008 -0.00004 -0.00006 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00008 -0.00001 0.00009 0.00005 -0.00007 0.00002 -0.00012 -0.00009 -0.00006 0.00020 -0.00002 0.00007 -0.00009 0.00008 0.00000 0.00007 0.00002 -0.00007 0.00006 0.00001 -0.00004 0.00003 0.00000 -0.00007 -0.00004 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00005 -0.00003 0.00007 0.00001 0.00000 -0.00001 -0.00006 0.00009 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00022 0.00030 0.00026 -0.00013 0.00000 0.00055 0.00063 0.00053 -0.00014 0.00000 0.00018 0.00005 0.00005 0.00020 0.00006 0.00006 -0.00001 0.00014 0.00001 0.00015 -0.00023 -0.00021 -0.00024 -0.00022 -0.00018 -0.00003 -0.00018 -0.00003 0.00022 0.00019 0.00022 0.00019 -0.00044 -0.00053 -0.00049 -0.00051 -0.00059 -0.00056 -0.00028 -0.00036 -0.00032 0.00022 0.00015 0.00021 0.00031 0.00024 0.00030 0.00013 0.00006 0.00012 -0.00015 -0.00014 -0.00017 -0.00036 -0.00035 -0.00038 -0.00005 -0.00003 -0.00006 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00005 0.00004 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 2.77560 2.69463 2.77561 2.69463 2.41680 2.43439 2.37033 2.37033 2.97844 2.60191 2.69393 1.93317 2.60192 2.69394 1.93316 2.92890 2.92891 2.89004 2.08157 2.08901 2.08902 2.08157 2.08492 2.08021 2.08020 2.68344 2.68168 2.68344 2.68169 2.66343 2.07398 2.66343 2.07398 2.66752 2.06338 2.66753 2.06338 2.67288 2.07005 2.67288 2.07005 2.67122 2.07051 2.67122 2.07051 2.06909 2.06909 2.02220 2.02225 2.17855 2.07616 2.02848 2.22963 2.00509 2.04846 2.22972 2.00503 2.04842 1.85506 1.85504 1.91524 1.87435 1.97813 1.97802 1.93675 1.85149 1.90599 1.92543 1.90358 1.94039 1.93660 1.90600 1.85157 1.90359 1.92550 1.94038 1.90313 1.93686 1.93679 1.90270 1.90273 1.88105 2.16227 1.87081 2.25009 2.16225 1.87078 2.25013 2.04512 2.14348 2.09459 2.04506 2.14354 2.09458 2.09558 2.09417 2.09344 2.09559 2.09417 2.09343 2.07955 2.09235 2.11129 2.07955 2.09235 2.11128 2.10007 2.08476 2.09835 2.10007 2.08476 2.09835 2.11520 2.07560 2.09239 2.11520 2.07560 2.09239 2.08138 2.09974 2.10206 2.08138 2.09974 2.10206 1.86602 -2.32566 -0.23295 0.02172 -3.12596 -1.86720 0.23168 2.32442 -0.02131 3.12624 -2.14522 2.14495 -0.00006 0.99641 -0.99661 3.14157 -3.13272 0.00238 0.00387 3.13897 -3.13800 0.00251 0.00870 -3.13397 3.13298 -0.00225 -0.00371 -3.13893 3.13807 -0.00243 -0.00853 3.13414 1.14688 -0.89995 -3.03591 3.12665 1.07982 -1.05614 -0.95818 -3.00500 1.14222 -1.14609 3.03679 0.90079 -3.12587 1.05700 -1.07899 0.95889 -1.14142 3.00577 -3.14159 -1.04550 1.04552 -1.07095 1.02514 3.11615 1.07105 -3.11604 -1.02503 3.14026 -0.00027 -0.00029 -3.14082 -3.14000 0.00132 0.00049 -3.14138 -3.14024 0.00029 0.00030 3.14083 3.13997 -0.00136 -0.00050 3.14135 0.00000 -3.14127 3.14053 -0.00075 0.00000 3.14127 -3.14053 0.00074 -0.00042 3.14147 3.14146 0.00016 0.00042 -3.14147 -3.14144 -0.00014 0.00008 -3.14158 3.14135 -0.00031 -0.00008 3.14158 -3.14135 0.00031 0.00014 -3.14139 3.14143 -0.00010 -0.00013 3.14139 -3.14142 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000012 0.002916 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.248139e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 12 15 7 7 14 15 10 14 16 35 15 17 36 11 12 13 28 29 30 31 32 33 34 18 20 19 21 22 37 23 38 24 39 25 40 26 41 27 42 26 43 27 44 45 46 1.4688 1.426 1.4688 1.426 1.2789 1.2883 1.2543 1.2543 1.5758 1.3769 1.4256 1.023 1.3769 1.4256 1.023 1.5499 1.5499 1.5294 1.1015 1.1054 1.1054 1.1015 1.1033 1.1008 1.1008 1.42 1.4191 1.42 1.4191 1.4094 1.0975 1.4094 1.0975 1.4116 1.0919 1.4116 1.0919 1.4144 1.0954 1.4144 1.0954 1.4136 1.0957 1.4136 1.0957 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 12 3 3 4 14 14 16 15 15 17 7 7 7 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 10 10 10 32 32 33 1 1 5 2 2 6 8 8 18 9 9 19 16 16 22 17 17 23 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 4 10 10 16 35 35 17 36 36 11 12 13 12 13 13 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 5 8 8 6 9 9 18 20 20 19 21 21 22 37 37 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 26 43 43 27 44 44 24 45 45 25 46 46 115.8643 115.8667 124.8187 118.9568 116.2245 127.7533 114.8833 117.3628 127.7509 114.884 117.3646 106.2938 106.2911 109.7386 107.3808 113.3399 113.3278 110.9726 106.0785 109.2055 110.3149 109.0663 111.1805 110.9556 109.2052 106.0894 109.0658 110.3228 111.1793 109.0436 110.9744 110.969 109.0144 109.0168 107.7776 123.8894 107.1893 128.9202 123.8906 107.1894 128.919 117.1757 122.8126 120.0116 117.1768 122.8107 120.0124 120.0674 119.9867 119.9458 120.067 119.9869 119.9461 119.1493 119.8836 120.9671 119.1489 119.8832 120.9679 120.3251 119.4494 120.2255 120.325 119.4495 120.2256 121.1912 118.9247 119.8842 121.191 118.9247 119.8843 119.2554 120.3057 120.4389 119.2557 120.3056 120.4386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 15 15 15 12 12 3 3 3 4 4 4 16 16 35 35 14 14 35 35 17 17 36 36 15 15 36 36 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 8 8 20 20 8 8 18 18 9 9 21 21 9 9 19 19 16 16 37 37 17 17 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 14 14 12 12 12 15 15 10 10 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 28 29 5 8 10 30 31 6 9 11 12 13 11 12 13 1 5 1 5 18 20 18 20 2 6 2 6 19 21 19 21 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 32 33 34 32 33 34 32 33 34 22 37 22 37 24 39 24 39 23 38 23 38 25 40 25 40 26 41 26 41 27 42 27 42 26 43 26 43 27 44 27 44 24 45 24 45 25 46 25 46 22 45 22 45 23 46 23 106.9024 -133.2674 -13.3614 1.2518 -179.1045 -107.0142 13.2381 133.1488 -1.2133 179.1206 -122.9223 122.8939 -0.006 57.0788 -57.105 179.995 -179.4912 0.1287 0.2216 179.8415 -179.7812 0.1561 0.5121 -179.5505 179.5163 -0.1274 -0.2022 -179.846 179.7856 -0.1504 -0.5019 179.5621 65.7367 -51.5331 -173.9168 179.1733 61.9034 -60.4802 -54.8837 -172.1536 65.4628 -65.6784 173.9865 51.5995 -179.1168 60.5481 -61.8389 54.933 -65.4021 172.2109 -179.991 -59.8949 59.9133 -61.3404 58.7558 178.5639 61.3695 -178.5344 -58.7262 179.9228 -0.0148 -0.0164 -179.954 -179.9081 0.0738 0.0275 -179.9905 -179.9213 0.0162 0.0167 179.9541 179.9064 -0.0761 -0.0279 179.9896 0.0004 -179.9812 179.9381 -0.0436 -0.0005 179.9809 -179.938 0.0435 -0.0232 179.9934 179.995 0.0116 0.0236 -179.993 -179.9941 -0.0107 0.0041 -180.0004 179.9856 -0.019 -0.0041 180.0002 -179.9854 0.0189 0.0075 -179.988 179.9907 -0.0048 -0.0076 179.9881 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871800 0.000000 3.372848 3.372649 0.000000 3.252192 3.278777 2.203273 0.000000 2.286933 6.428977 5.560116 4.803946 0.000000 6.428630 2.286887 5.559839 4.831195 7.409900 0.000000 2.815806 2.815601 1.234918 1.235054 4.774950 4.774602 0.000000 2.243661 7.103471 5.096886 5.054048 2.341025 8.635339 4.800438 0.000000 7.103193 2.243275 5.096813 5.087315 8.635371 2.340935 4.800375 9.323900 0.000000 2.442531 2.442779 2.328166 2.325381 4.206828 4.206769 1.491311 4.675351 4.675238 0.000000 1.423134 3.780863 3.356869 2.807245 2.688584 5.087980 2.431179 3.563254 6.014586 1.534402 0.000000 3.780627 1.423522 3.356906 2.823264 5.088021 2.688457 2.431142 6.014700 3.563172 1.534493 2.518200 0.000000 2.973752 2.974390 2.506186 3.568183 4.932153 4.932511 2.415806 4.966244 4.966273 1.528783 2.554391 2.554728 0.000000 1.373692 6.102130 4.678139 4.291713 1.224925 7.433894 4.093023 1.381352 8.340126 3.713475 2.377038 4.890941 4.257485 0.000000 6.101726 1.373427 4.677753 4.321485 7.433821 1.224931 4.092553 8.340008 1.381321 3.713337 4.890786 2.376905 4.257835 7.255400 0.000000 3.620581 8.487548 6.463824 6.334387 3.005012 9.932716 6.178557 1.413404 10.713483 6.062685 4.861369 7.354799 6.346161 2.511973 9.698938 0.000000 8.487360 3.620300 6.463812 6.368962 9.932868 3.005049 6.178584 10.713574 1.413467 6.062656 7.354796 4.861368 6.346230 9.699165 2.512084 12.096000 0.000000 4.645012 9.451622 7.067503 7.202177 4.383191 11.057466 6.992893 2.432061 11.644347 7.035342 5.994113 8.423347 7.154645 3.747487 10.721452 1.395035 13.045192 0.000000 9.451521 4.644708 7.067734 7.237658 11.057693 4.383207 6.993204 11.644527 2.432166 7.035323 8.423363 5.994137 7.154467 10.721761 3.747582 13.045302 1.395009 13.908100 0.000000 4.298328 9.050387 7.421247 6.974037 2.866616 10.232111 6.946123 2.432320 11.283451 6.677242 5.291164 7.796412 7.115433 2.964137 10.161326 1.394921 12.626993 2.416087 13.672173 0.000000 9.050128 4.298150 7.420913 7.007022 10.232186 2.866705 6.945731 11.283448 2.432355 6.677258 7.796425 5.291165 7.115989 10.161474 2.964289 12.626867 1.394930 13.671928 2.416027 13.020300 0.000000 5.950498 10.793224 8.450331 8.492729 5.346065 12.325073 8.348444 3.708049 12.997457 8.370287 7.251649 9.721058 8.512144 4.924611 12.041878 2.416165 14.393094 1.394849 15.278451 2.789867 14.982927 0.000000 10.793033 5.950149 8.450375 8.528397 12.325214 5.346040 8.348540 12.997535 3.708092 8.370212 9.721010 7.251604 8.512067 12.042098 4.924664 14.393092 2.416107 15.278327 1.394794 14.983076 2.789762 16.643800 0.000000 5.684058 10.443734 8.748413 8.300253 4.193565 11.590424 8.309394 3.708245 12.675228 8.071694 6.682386 9.183223 8.479241 4.358286 11.546069 2.416094 14.015258 2.789776 15.064086 1.394930 14.390874 2.416050 16.373279 0.000000 10.443407 5.683811 8.747949 8.333620 11.590436 4.193615 8.308870 12.675139 3.708236 8.071652 9.183180 6.682332 8.479808 11.546147 4.358382 14.015039 2.416045 15.063729 2.789654 14.390801 1.394874 16.373019 2.415911 15.756200 0.000000 6.385482 11.241115 9.203259 8.979839 5.269474 12.567528 8.931338 4.203264 13.471040 8.825506 7.546442 10.059240 9.100027 5.169835 12.417238 2.789860 14.842039 2.415902 15.816963 2.416105 15.315873 1.394795 17.156462 1.394973 16.695712 0.000000 11.240871 6.385207 9.203029 9.014820 12.567630 5.269531 8.931111 13.471045 4.203313 8.825471 10.059220 7.546420 9.100323 12.417408 5.169948 14.841936 2.789846 15.816720 2.415817 15.315930 2.416078 17.156331 1.394697 16.695861 1.394959 17.567900 0.000000 2.058534 4.017661 3.835916 2.587753 2.619826 4.996643 2.719075 3.888869 6.156681 2.184733 1.098109 2.712588 3.507008 2.628922 4.963482 5.064906 7.430308 6.270135 8.561634 5.315323 7.750025 7.454659 9.810252 6.671673 9.110654 7.626945 10.054528 0.000000 2.057972 4.135214 4.246397 3.836216 2.652768 5.157603 3.389391 3.899113 6.310061 2.159390 1.097795 2.802419 2.800037 2.646301 5.114508 5.080284 7.598827 6.280445 8.726867 5.339326 7.930089 7.468281 9.985585 6.696277 9.297403 7.646787 10.239863 1.773055 0.000000 4.135117 2.058619 4.246813 3.848468 5.157529 2.652371 3.389579 6.310533 3.898824 2.159818 2.802550 1.097759 2.801080 5.114697 2.646231 7.599169 5.079973 8.727421 6.280047 7.930010 5.339284 9.986084 7.467886 9.297315 6.696227 10.240022 7.646597 3.097236 2.640300 0.000000 4.016826 2.058460 3.834512 2.602909 4.996618 2.620561 2.717563 6.155969 3.889026 2.184100 2.712289 1.098129 3.506812 4.963234 2.628998 7.429520 5.065348 8.560526 6.270580 7.749744 5.315709 9.809351 7.455034 9.110488 6.671977 10.053984 7.627326 2.442801 3.097730 1.773592 0.000000 3.374526 3.375353 3.600251 4.437504 4.977173 4.977744 3.381394 5.269302 5.269298 2.160751 2.824387 2.824759 1.096978 4.473690 4.474264 6.575663 6.575688 7.451588 7.451179 7.217213 7.218059 8.755512 8.755310 8.556935 8.557854 9.246957 9.247389 3.817887 2.624841 2.626062 3.818228 0.000000 2.671784 3.974210 2.486105 3.873317 4.776707 5.998370 2.705504 4.326252 5.939356 2.201312 2.815392 3.521459 1.096946 3.896506 5.298238 5.675234 7.327443 6.337121 8.053385 6.590632 8.158946 7.702955 9.428324 7.912846 9.518702 8.400119 10.088000 3.833663 3.141000 3.816017 4.362626 1.757255 0.000000 3.973708 2.672384 2.486122 3.881656 5.998093 4.777098 2.705532 5.939349 4.326300 2.201296 3.521182 2.815726 1.096957 5.297990 3.896932 7.327400 5.675292 8.053553 6.336880 8.158475 6.591249 9.428411 7.702852 9.518223 7.913476 10.087757 8.400440 4.363095 3.815013 3.141987 3.833446 1.757213 1.776000 0.000000 2.311867 6.941727 4.555776 4.885916 3.193516 8.681006 4.496848 1.017076 9.111961 4.552252 3.734306 6.007537 4.653446 2.045664 8.245414 2.069239 10.519198 2.569418 11.353872 3.321126 11.203968 3.958423 12.729253 4.482999 12.595799 4.734587 13.300619 4.205390 4.206222 6.396426 6.257863 5.088211 3.861987 5.525672 0.000000 6.941467 2.311400 4.555873 4.918835 8.681048 3.193442 4.497015 9.111971 1.017114 4.552081 6.007376 3.734225 4.653119 8.245538 2.045603 10.519139 2.069307 11.353725 2.569565 11.204002 3.321185 12.729213 3.958512 12.595930 4.483016 13.300661 4.734662 6.258865 6.395674 4.205894 4.205407 5.087681 5.525370 3.861591 8.793900 0.000000 4.662460 9.279875 6.631654 7.045586 4.916673 11.049400 6.741645 2.672861 11.417223 6.914064 6.075581 8.377931 6.893609 4.053771 10.597475 2.162819 12.826481 1.086981 13.600360 3.406081 13.551915 2.146879 14.984868 3.876692 14.940981 3.395886 15.610205 6.455881 6.459859 8.753515 8.599392 7.282863 5.981847 7.697483 2.371548 11.037654 0.000000 9.279759 4.662047 6.632065 7.080542 11.049605 4.916614 6.742176 11.417395 2.672888 6.913948 8.377867 6.075541 6.893020 10.597762 4.053765 12.826607 2.162746 13.600386 1.087003 13.552174 3.406015 14.985027 2.146906 14.941364 3.876592 15.610487 3.395844 8.600729 8.752642 6.459296 6.456232 7.281842 7.696938 5.981112 11.037796 2.371604 13.214501 0.000000 4.090433 8.597806 7.353116 6.683640 2.191361 9.580417 6.718568 2.728999 10.811940 6.311742 4.832387 7.274068 6.884507 2.719856 9.621111 2.192798 12.116167 3.421786 13.227807 1.081176 12.410110 3.868988 14.503369 2.104634 13.761773 3.365962 14.749759 4.741678 4.771184 7.331830 7.152692 6.909482 6.515763 7.956339 3.731978 10.823915 4.337914 13.188694 0.000000 8.597454 4.090305 7.352523 6.713968 9.580388 2.191446 6.717830 10.811829 2.728952 6.311750 7.274050 4.832351 6.885373 9.621153 2.719971 12.115911 2.192767 13.227435 3.421705 12.409965 1.081158 14.503079 3.868866 13.761683 2.104604 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10.785291 6.821620 6.038432 8.269019 6.455775 3.747113 9.816329 1.419997 11.783406 0.000000 9.220204 4.637666 6.999723 7.717695 9.658909 4.434850 7.086684 10.785372 2.428541 6.822042 8.269647 6.038461 6.457014 9.816140 3.747098 11.783146 1.419998 12.777964 0.000000 4.414316 8.538966 7.259948 7.842681 2.966587 8.412965 7.100858 2.497729 9.958515 6.304260 5.452178 7.522005 5.794540 3.039363 8.860945 1.419092 10.824666 2.458867 11.977557 0.000000 8.540654 4.414227 7.259474 7.842040 8.412839 2.966416 7.100664 9.959388 2.497693 6.305188 7.523419 5.452100 5.796414 8.861574 3.039260 10.825201 1.419088 11.978340 2.458874 10.754860 0.000000 5.977349 10.471785 8.323948 9.117083 5.437052 10.738604 8.450488 3.728695 11.936986 8.114880 7.336460 9.538658 7.634113 4.957248 10.974231 2.451197 12.858783 1.409433 13.860771 2.835960 12.964704 0.000000 10.472938 5.977348 8.322720 9.115860 10.737925 5.436943 8.449725 11.937300 3.728690 8.115416 9.539485 7.336467 7.635520 10.974278 4.957209 12.858760 2.451190 13.861009 1.409432 12.964153 2.835965 14.880130 0.000000 5.804243 9.881840 8.539609 9.220126 4.328752 9.640202 8.460119 3.768169 11.200670 7.686743 6.863692 8.902743 7.085944 4.446302 10.134425 2.440866 11.992573 2.816906 13.131781 1.411586 11.851728 2.439854 14.054538 0.000000 9.883643 5.804163 8.539127 9.219442 9.640256 4.328567 8.459921 11.201697 3.768138 7.687693 8.904237 6.863613 7.087862 10.135204 4.446202 11.993280 2.440858 13.132740 2.816911 11.851910 1.411586 14.055275 2.439860 12.875391 0.000000 6.476970 10.779122 9.023332 9.799796 5.403075 10.738157 9.069934 4.259273 12.135481 8.502571 7.700655 9.829327 7.917881 5.248102 11.126703 2.835037 12.963310 2.449524 14.033346 2.461191 12.913998 1.414418 14.978357 1.413551 13.942823 0.000000 10.780668 6.476925 9.022501 9.798839 10.737918 5.402916 9.069470 12.136228 4.259251 8.503341 9.830542 7.700612 7.919591 11.127188 5.248025 12.963733 2.835025 14.034030 2.449523 12.913891 2.461191 14.978812 1.414420 13.942531 1.413552 14.943244 0.000000 2.065674 4.108146 3.812941 2.508415 3.637765 5.278587 2.654996 4.240793 6.317836 2.191153 1.101515 2.748378 3.515082 3.220124 5.169120 5.595848 7.647819 6.603817 8.719880 6.205446 8.111991 7.934626 10.035925 7.607171 9.515674 8.381848 10.400958 0.000000 2.108966 4.089657 4.430552 3.886622 2.279467 4.409457 3.472635 3.824957 5.999044 2.178010 1.105438 2.718954 2.860075 2.480845 4.698650 4.966032 7.150466 6.222080 8.384266 5.196214 7.320317 7.415330 9.579475 6.582823 8.669655 7.578890 9.714846 1.820776 0.000000 4.089852 2.108968 4.430151 3.887125 4.407400 2.279116 3.472649 5.998136 3.824819 2.177992 2.719530 1.105440 2.859344 4.697532 2.480627 7.149111 4.965818 8.383164 6.221945 7.318404 5.195845 9.578102 7.415138 8.667592 6.582445 9.713047 7.578591 3.096861 2.470913 0.000000 4.108280 2.065828 3.813461 2.509272 5.276851 3.636994 2.655589 6.317560 4.240493 2.191247 2.747944 1.101523 3.515076 5.168328 3.219634 7.647274 5.595403 8.719733 6.603566 8.110873 6.204713 10.035587 7.934275 9.514505 7.606428 10.400159 8.381273 2.537674 3.095258 1.820772 0.000000 3.324330 3.324955 3.827021 4.564984 3.118451 3.121782 3.499285 4.466722 4.469036 2.158087 2.820715 2.820716 1.103289 3.393016 3.395483 5.384322 5.387088 6.573069 6.575566 5.496335 5.499547 7.650133 7.652840 6.752508 6.755758 7.736619 7.739655 3.845859 2.662675 2.662026 3.845712 0.000000 2.642934 3.977450 2.665736 3.998047 3.304201 4.602291 2.785120 3.563458 5.298653 2.180823 2.828974 3.527624 1.100802 2.921733 4.472399 4.584169 6.330304 5.516431 7.291720 5.105128 6.723801 6.692113 8.441941 6.357273 7.958549 7.064550 8.746895 3.795944 3.239747 3.858058 4.350055 1.794546 0.000000 3.977859 2.642332 2.665858 3.998119 4.600024 3.305203 2.785191 5.297802 3.564129 2.180754 3.527723 2.828424 1.100799 4.471132 2.922428 6.329010 4.585070 7.290823 5.517252 6.721852 5.106163 8.440778 6.693026 7.956497 6.358352 8.745212 7.065579 4.349923 3.858465 3.238331 3.795855 1.794570 1.778618 0.000000 2.270643 6.984916 4.714782 5.165782 3.218777 7.808721 4.633877 1.022984 8.771409 4.528598 3.738622 5.992703 4.524351 2.031637 7.791285 2.102230 9.922672 2.568939 10.900116 3.393517 10.294215 3.974842 12.102707 4.542825 11.563583 4.787099 12.415795 4.202378 4.212443 6.280144 6.320297 4.886356 3.694621 5.410126 0.000000 6.985187 2.270652 4.712948 5.164314 7.807129 3.218774 4.632612 8.770823 1.022986 4.528574 5.992717 3.738642 4.524889 7.790421 2.031642 9.921754 2.102240 10.899455 2.568980 10.292811 3.393504 12.101823 3.974880 11.562036 4.542826 12.414502 4.787117 6.319922 6.280442 4.212405 4.202380 4.887970 5.410146 3.694882 8.781193 0.000000 4.589649 9.185233 6.633233 7.347184 4.932891 9.887570 6.798677 2.638807 10.819727 6.778478 6.051408 8.273020 6.530878 4.013810 9.909151 2.186030 11.883262 1.097502 12.806412 3.453009 12.204796 2.176082 13.939903 3.914407 13.393138 3.442903 14.221446 6.508656 6.420325 8.526113 8.642667 6.824526 5.553337 7.314406 2.330197 10.830593 0.000000 9.185777 4.589707 6.631460 7.345641 9.886285 4.932866 6.797503 10.819419 2.638826 6.778644 8.273258 6.051477 6.531763 9.908575 4.013828 11.882619 2.186032 12.806022 1.097502 12.203653 3.453014 13.939278 2.176084 13.391824 3.914413 14.220390 3.442905 8.642366 8.526795 6.420287 6.508635 6.826610 7.314772 5.553984 10.830867 2.330255 12.740268 0.000000 4.179948 7.936018 7.108683 7.575409 2.252376 7.606933 6.822956 2.747159 9.311692 5.823960 4.968100 6.895984 5.320133 2.754830 8.160896 2.179470 10.141198 3.447210 11.354965 1.091892 9.985927 3.927840 12.318297 2.184248 11.078184 3.452926 12.199129 5.772179 4.524269 6.564262 7.519984 4.853532 4.805820 6.275436 3.757140 9.723573 4.353588 11.647150 0.000000 7.937938 4.179805 7.108556 7.575043 7.607101 2.252154 6.823028 9.312823 2.747106 5.825053 6.897668 4.967964 5.322175 8.161809 2.754688 10.141995 2.179465 11.355992 3.447215 9.986200 1.091896 12.319098 3.927849 11.078274 2.184260 12.199500 3.452934 7.521465 6.566431 4.523789 5.771258 4.856920 6.277717 4.806847 9.725199 3.757097 11.648516 4.353588 9.161368 0.000000 6.799954 11.315932 8.938012 9.780174 6.469506 11.694087 9.149572 4.596569 12.783720 8.952864 8.207321 10.415620 8.488541 5.895646 11.867448 3.440532 13.717182 2.169008 14.666466 3.931356 13.876408 1.095419 15.691351 3.436449 14.960901 2.181846 15.837471 8.753204 8.368978 10.521964 10.881202 8.585461 7.500342 9.248767 4.658849 12.895221 2.495854 14.697058 5.023223 13.270127 0.000000 11.316917 6.799977 8.936578 9.778795 11.693256 6.469410 9.148654 12.783862 4.596573 8.953284 10.416273 8.207351 8.489800 11.867326 5.895622 13.716987 3.440529 14.666529 2.169008 13.875692 3.931361 15.691173 1.095419 14.959994 3.436454 15.836837 2.181848 10.881311 10.523181 8.368832 8.752966 8.588008 9.249689 7.501199 12.895937 4.658900 14.697510 2.495860 13.269173 5.023233 16.465969 0.000000 6.531724 10.332629 9.297705 9.955410 4.755744 9.847506 9.170024 4.657025 11.540654 8.257226 7.447943 9.364209 7.599446 5.122828 10.457561 3.429880 12.244579 3.912563 13.423014 2.165443 11.977605 3.434531 14.275619 1.095667 12.935973 2.177606 14.055602 8.223750 7.024844 9.011586 10.017684 7.123695 6.966483 8.454038 5.509843 11.985352 5.010064 13.765118 2.503447 11.157161 4.345500 15.209891 0.000000 10.334700 6.531621 9.297492 9.954918 9.847935 4.755537 9.170033 11.542009 4.656989 8.258318 9.365967 7.447834 7.601520 10.458679 5.122713 12.245639 3.429873 13.424317 3.912568 11.978160 2.165443 14.276716 3.434537 12.936353 1.095667 14.056269 2.177608 10.019178 9.013944 7.024401 8.222876 7.127076 8.456419 6.967596 11.987191 5.509837 13.766752 5.010069 11.157445 2.503462 15.211152 4.345505 12.903983 0.000000 7.569994 11.817651 10.073467 10.891625 6.417643 11.692391 10.149931 5.354084 13.111364 9.571146 8.780308 10.885188 8.938551 6.327091 12.116662 3.929948 13.890385 3.442146 14.954986 3.451864 13.791091 2.182284 15.856077 2.182926 14.771523 1.094913 15.776727 9.465324 8.624890 10.738941 11.473568 8.721463 8.084852 9.738558 5.862457 13.413136 4.347502 15.168171 4.357049 13.071019 2.518365 16.711651 2.514175 14.840263 0.000000 11.819287 7.569948 10.072674 10.890675 11.692281 6.417473 10.149496 13.112223 5.354061 9.571948 10.886478 8.780260 8.940304 12.117259 6.327010 13.890933 3.929936 14.955797 3.442145 13.791115 3.451862 15.856667 2.182285 14.771364 2.182924 15.776861 1.094913 11.474435 10.740851 8.624575 9.464724 8.724537 9.740330 8.085902 13.414534 5.862478 15.169350 4.347505 13.070777 4.357058 16.712423 2.518367 14.839725 2.514175 16.576614 0.000000 0.3409371 0.0619154 0.0563180 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= 263 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 14512 LenP2D= 44090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 281 281 281 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1310.54996011645 -1309.97250177083 0.577458345620 -1308.89401184253 1.078489928300 -1310.97592330470 -2.081911462170 -1311.06743997634 -0.091516671632 -1310.88247390290 0.184966073439 -1311.17776396915 -0.295290066254 -1311.20957181127 -0.031807842122 -1311.21821059425 -0.008638782972 -1311.21853095954 -0.000320365293 -1311.21858126200 -0.000050302462 -1311.21859412179 -0.000012859790 -1311.21863043961 -0.000036317824 -1311.21862382611 0.000006613508 -1311.21863125814 -0.000007432037 -1311.21862753335 0.000003724797 -1311.21863709798 -0.000009564630 -1311.21863786800 -0.000000770019 -1311.21863788404 -0.000000016044 -1311.21863788409 -0.000000000055 -1311.21863788427 -0.000000000177 -1311.21863788 21 1.306954288810e+03 -7.614970981833e+03 2.721350124101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. 8.37170347e-03 -7.60129691e-01 1.25990927e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007509631 -0.039217581 0.005769173 -0.007885211 -0.039149866 0.005775787 0.000783822 -0.064646352 0.005116180 0.000001115 0.021771019 -0.066085023 -0.001329328 0.045847624 -0.004527935 0.001301745 0.045856508 -0.004613586 -0.001443965 0.011756982 0.018895678 0.004289897 -0.011697729 0.002003947 -0.004196561 -0.011761808 0.001996900 0.000625757 -0.001854055 0.024417568 0.015245803 0.025445180 0.000410295 -0.015271909 0.025206489 0.000324172 0.000114841 0.005454766 0.017377821 -0.020216046 -0.025000087 0.000513556 0.020449752 -0.024910231 0.000705455 0.017534877 0.011102186 -0.000041910 -0.017580895 0.011120865 -0.000139099 0.000302812 -0.014970818 0.001712559 -0.000377811 -0.015004739 0.001763745 -0.008040498 0.023364679 -0.002977745 0.007990060 0.023336052 -0.003029242 -0.004085372 -0.006691263 0.000469852 0.004110814 -0.006765218 0.000501921 -0.003650593 0.001304164 -0.000377529 0.003696694 0.001380768 -0.000369274 -0.016748770 0.003357782 -0.001477741 0.016736861 0.003411264 -0.001504897 0.003213364 0.002426026 -0.004214468 0.002334583 0.005254165 0.004048266 -0.002258270 0.005288396 0.003975877 -0.003207522 0.002556560 -0.004213463 -0.000000806 0.006788602 0.003619355 -0.001969764 -0.000857235 -0.003795778 0.001947902 -0.000863270 -0.003783520 0.004759883 -0.003812818 0.000276508 -0.004740654 -0.003788263 0.000278491 0.003577370 -0.006324620 0.000829526 -0.003560077 -0.006313613 0.000843929 0.011159288 -0.000581174 0.000713208 -0.011162212 -0.000565555 0.000730564 -0.003332648 -0.005244164 0.000315597 0.003346688 -0.005254245 0.000321567 -0.000999559 0.005964698 -0.000731108 0.000989136 0.005929644 -0.000736877 -0.006582244 0.000672885 -0.000542786 0.006618024 0.000677400 -0.000545516 0.066085023 0.013820462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1311.25176647455 -1311.25177568979 -0.000009215242 -1311.25177515339 0.000000536400 -1311.25177578625 -0.000000632866 -1311.25177578008 0.000000006170 -1311.25177579673 -0.000000016642 -1311.25177579956 -0.000000002830 -1311.25177579961 -0.000000000055 -1311.25177579958 0.000000000031 -1311.25177580 9 1.305192085982e+03 -7.648493616528e+03 2.739455553339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821181 -18.821177 -18.812201 -18.809239 -18.770835 -18.770832 -14.209290 -14.062656 -14.062649 -10.067493 -10.067492 -9.992400 -9.981739 -9.981727 -9.968231 -9.968222 -9.919806 -9.919798 -9.917494 -9.917487 -9.914297 -9.914290 -9.910986 -9.910979 -9.909945 -9.909935 -9.905051 -1.118192 -1.029017 -1.028531 -0.965599 -0.951086 -0.950045 -0.890055 -0.889544 -0.795989 -0.782012 -0.778933 -0.704217 -0.696896 -0.686366 -0.686184 -0.658421 -0.657355 -0.640170 -0.600695 -0.588435 -0.572886 -0.568244 -0.539622 -0.528656 -0.521396 -0.512613 -0.508319 -0.492601 -0.491684 -0.478194 -0.472489 -0.454277 -0.452390 -0.448460 -0.445556 -0.428227 -0.423519 -0.411409 -0.411158 -0.408445 -0.401137 -0.398170 -0.396723 -0.396391 -0.387739 -0.381633 -0.381118 -0.367956 -0.357878 -0.347438 -0.342302 -0.341392 -0.334533 -0.329101 -0.327515 -0.322676 -0.313943 -0.313899 -0.289509 -0.287548 -0.277511 -0.276758 -0.266341 -0.258654 -0.251316 -0.250157 -0.246886 -0.235554 -0.235545 -0.208444 -0.207690 -0.131259 -0.057193 -0.055619 -0.046860 -0.046852 -0.008035 -0.006263 0.004698 0.030809 0.049113 0.051846 0.061378 0.069642 0.088648 0.090816 0.096145 0.096196 0.099784 0.102272 0.115585 0.120261 0.122456 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0.81412 0.75657 0.53220 0.86596 0.89709 0.83765 0.02693 0.14066 0.16489 1.17440 0.81419 0.75425 0.52847 0.88586 0.87415 0.84756 0.15093 0.03946 0.18448 1.17440 0.81419 0.75425 0.52846 0.88576 0.87419 0.84762 0.15098 0.03939 0.18451 0.50985 0.22782 0.50261 0.24594 0.50260 0.24588 0.50986 0.22787 0.50443 0.25764 0.50794 0.24107 0.50794 0.24104 0.48826 0.17360 0.48826 0.17360 0.51507 0.25862 0.51507 0.25862 0.50746 0.19549 0.50746 0.19548 0.51566 0.25478 0.51566 0.25478 0.51541 0.25555 0.51541 0.25556 0.51536 0.25313 0.51536 0.25313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308290 -0.308360 -0.180236 -0.219705 -0.264343 -0.264343 0.124881 -0.456017 -0.456013 0.294091 -0.348049 -0.347907 -0.737430 0.268262 0.268239 0.484591 0.484588 -0.440839 -0.440836 -0.352983 -0.352974 -0.194272 -0.194271 -0.210482 -0.210496 -0.253754 -0.253754 0.262330 0.251450 0.251521 0.262268 0.237932 0.250984 0.251018 0.338134 0.338142 0.226311 0.226313 0.297052 0.297062 0.229557 0.229555 0.229031 0.229030 0.231507 0.231504 0.00000 -1.17392796e-03 -1.39508019e-01 3.58920562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0030 -0.3546 0.9123 0.9788 -121.7791 -163.1103 -158.9728 0.0065 0.0210 -4.4642 26.1750 -15.1562 -11.0187 0.0065 0.0210 -4.4642 -0.3070 35.6227 39.1963 -0.0958 -109.9652 106.6476 -0.0256 63.8260 30.9936 -0.0867 -18579.3963 -1332.2948 -2838.6288 -0.7791 -3.1069 -0.5997 -354.9838 -3.3848 -398.7272 -3422.5085 -3567.8907 -679.1835 118.0812 -1.0488 0.0493 0 -1311.2517758 5.039E-9 2.201E-5 19.4604455,-11.2682875,-8.192158,0.0048588,0.015579,-3.3189879 C01 [X(C18H19N3O6)] -0.0011739 -0.139508 0.3589206 @ 0.000024454 0.000027484 0.000031989 -0.000003960 0.000044933 0.000008171 0.000000195 0.000003592 -0.000006907 0.000000901 0.000004922 0.000026368 0.000013794 -0.000010486 0.000001714 -0.000012875 -0.000003750 -0.000014555 -0.000003195 -0.000118145 -0.000089624 -0.000022945 -0.000015560 0.000006182 0.000024252 -0.000015919 -0.000005343 -0.000002231 0.000132617 0.000074197 -0.000039054 -0.000030162 0.000011993 0.000036227 -0.000031786 0.000020483 -0.000003708 -0.000002257 -0.000006117 0.000008526 0.000006757 -0.000044368 -0.000034224 -0.000014494 -0.000010065 0.000026742 0.000008550 -0.000005816 -0.000022294 0.000008716 -0.000005386 -0.000015842 -0.000008444 0.000004484 0.000013562 -0.000007024 0.000003139 -0.000005011 0.000006565 0.000013576 0.000008272 0.000010630 0.000018082 0.000006657 -0.000008066 -0.000010140 -0.000006909 -0.000007066 -0.000009132 -0.000007180 -0.000014639 -0.000000776 0.000008373 -0.000015646 -0.000000028 0.000001129 0.000009698 0.000005552 -0.000001017 0.000009004 0.000005289 0.000003157 0.000016240 -0.000001718 0.000000231 0.000010941 0.000005077 0.000002629 0.000012860 0.000000807 -0.000003731 0.000008733 0.000000659 0.000000913 0.000005473 -0.000002724 0.000003359 0.000001815 -0.000005926 -0.000004206 0.000001039 -0.000004093 0.000007614 0.000000190 -0.000002365 -0.000007517 0.000001280 -0.000001620 -0.000001237 0.000001581 -0.000001710 0.000001218 0.000001949 -0.000001852 0.000002902 -0.000004126 -0.000004203 0.000001076 -0.000005947 -0.000002918 0.000000348 -0.000003674 -0.000004163 -0.000000166 -0.000003596 -0.000004076 0.000002837 -0.000003326 0.000002548 -0.000002432 -0.000003310 0.000002697 0.000000912 -0.000004040 0.000001358 -0.000000546 -0.000004106 0.000001256 354.20909999999975 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000046336 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H19N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.20909999999975 0 1 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23206.inp" -scrdir="/scratch/" chk=000046336-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 000046336 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000035 0.073095 0.021126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.769281e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.5942194771 308 724 308 98 98 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.969155 0.000000 3.564837 3.563451 0.000000 3.468211 3.467358 2.275249 0.000000 2.366742 5.850277 5.385537 5.537492 0.000000 5.852224 2.366753 5.385851 5.537622 5.762678 0.000000 2.966989 2.965970 1.278921 1.288267 4.853542 4.854021 0.000000 2.256028 6.930111 5.110256 5.560079 2.374666 7.446296 4.931459 0.000000 6.930982 2.256024 5.109131 5.559065 7.445225 2.374650 4.930745 8.641876 0.000000 2.487877 2.487614 2.463754 2.436546 3.715790 3.717167 1.575768 4.489225 4.489674 0.000000 1.468837 3.817032 3.491567 2.887190 2.780460 4.704761 2.501171 3.615614 5.887575 1.549949 0.000000 3.817186 1.468842 3.491319 2.887356 4.702934 2.780530 2.501116 5.886963 3.615634 1.549935 2.497976 0.000000 2.971218 2.971084 2.730345 3.717366 3.533116 3.535239 2.539653 4.334012 4.335180 1.529372 2.572858 2.572667 0.000000 1.425992 5.834269 4.649450 4.859011 1.254326 6.221152 4.215278 1.376858 7.587221 3.438095 2.453241 4.701729 3.407048 0.000000 5.835440 1.425988 4.648986 4.858544 6.220297 1.254327 4.215083 7.587503 1.376853 3.438878 4.702702 2.453275 3.408478 6.442158 0.000000 3.651306 8.156770 6.375492 6.977656 3.041469 8.424019 6.297566 1.425584 9.724606 5.780042 4.934517 7.147846 5.409537 2.516259 8.678409 0.000000 8.157976 3.651282 6.374525 6.976685 8.423329 3.041389 6.296992 9.724954 1.425572 5.780676 7.148769 4.934512 5.411028 8.678489 2.516218 10.708216 0.000000 4.637648 9.219268 7.001092 7.718977 4.434916 9.659835 7.087557 2.428535 10.785290 6.821620 6.038431 8.269019 6.455775 3.747113 9.816328 1.419997 11.783405 0.000000 9.220204 4.637665 6.999723 7.717695 9.658909 4.434850 7.086683 10.785372 2.428540 6.822042 8.269647 6.038461 6.457014 9.816140 3.747097 11.783146 1.419998 12.777963 0.000000 4.414315 8.538966 7.259947 7.842681 2.966587 8.412966 7.100858 2.497728 9.958516 6.304260 5.452178 7.522005 5.794540 3.039363 8.860946 1.419091 10.824666 2.458866 11.977558 0.000000 8.540655 4.414227 7.259474 7.842041 8.412839 2.966416 7.100664 9.959389 2.497693 6.305188 7.523420 5.452101 5.796415 8.861574 3.039261 10.825201 1.419087 11.978340 2.458874 10.754861 0.000000 5.977348 10.471785 8.323947 9.117083 5.437051 10.738604 8.450488 3.728695 11.936986 8.114880 7.336459 9.538658 7.634112 4.957248 10.974231 2.451196 12.858782 1.409433 13.860770 2.835959 12.964704 0.000000 10.472939 5.977348 8.322721 9.115860 10.737926 5.436943 8.449726 11.937301 3.728691 8.115416 9.539486 7.336467 7.635521 10.974278 4.957209 12.858760 2.451191 13.861009 1.409433 12.964153 2.835965 14.880130 0.000000 5.804243 9.881840 8.539609 9.220127 4.328751 9.640202 8.460119 3.768169 11.200670 7.686743 6.863691 8.902742 7.085944 4.446301 10.134425 2.440867 11.992572 2.816906 13.131780 1.411586 11.851728 2.439854 14.054538 0.000000 9.883643 5.804163 8.539127 9.219442 9.640256 4.328567 8.459921 11.201697 3.768138 7.687693 8.904238 6.863613 7.087862 10.135203 4.446202 11.993280 2.440858 13.132739 2.816911 11.851910 1.411585 14.055275 2.439860 12.875391 0.000000 6.476970 10.779122 9.023331 9.799797 5.403075 10.738157 9.069935 4.259273 12.135482 8.502571 7.700654 9.829327 7.917881 5.248102 11.126703 2.835038 12.963310 2.449524 14.033346 2.461191 12.913998 1.414418 14.978357 1.413551 13.942823 0.000000 10.780669 6.476925 9.022501 9.798839 10.737918 5.402916 9.069470 12.136228 4.259251 8.503341 9.830542 7.700612 7.919592 11.127187 5.248025 12.963733 2.835025 14.034030 2.449523 12.913891 2.461190 14.978812 1.414419 13.942531 1.413553 14.943244 0.000000 2.065675 4.108147 3.812940 2.508416 3.637765 5.278588 2.654996 4.240793 6.317836 2.191153 1.101515 2.748379 3.515082 3.220124 5.169120 5.595848 7.647819 6.603817 8.719880 6.205446 8.111991 7.934626 10.035926 7.607171 9.515675 8.381848 10.400958 0.000000 2.108966 4.089657 4.430551 3.886622 2.279467 4.409457 3.472635 3.824956 5.999044 2.178009 1.105438 2.718954 2.860075 2.480844 4.698650 4.966032 7.150465 6.222079 8.384265 5.196214 7.320317 7.415329 9.579475 6.582823 8.669655 7.578890 9.714846 1.820776 0.000000 4.089851 2.108968 4.430150 3.887125 4.407399 2.279116 3.472649 5.998136 3.824819 2.177991 2.719529 1.105440 2.859344 4.697531 2.480627 7.149111 4.965818 8.383162 6.221945 7.318404 5.195845 9.578102 7.415139 8.667592 6.582445 9.713046 7.578591 3.096861 2.470913 0.000000 4.108280 2.065828 3.813460 2.509271 5.276851 3.636994 2.655588 6.317560 4.240493 2.191247 2.747944 1.101522 3.515075 5.168328 3.219633 7.647274 5.595402 8.719732 6.603565 8.110873 6.204713 10.035587 7.934275 9.514504 7.606428 10.400159 8.381273 2.537674 3.095258 1.820771 0.000000 3.324330 3.324956 3.827021 4.564985 3.118452 3.121782 3.499285 4.466722 4.469037 2.158087 2.820715 2.820716 1.103289 3.393015 3.395483 5.384322 5.387087 6.573068 6.575566 5.496335 5.499548 7.650132 7.652840 6.752508 6.755758 7.736619 7.739655 3.845860 2.662675 2.662026 3.845712 0.000000 2.642934 3.977451 2.665736 3.998047 3.304201 4.602292 2.785120 3.563459 5.298654 2.180823 2.828974 3.527624 1.100802 2.921733 4.472400 4.584169 6.330304 5.516430 7.291720 5.105128 6.723801 6.692113 8.441942 6.357273 7.958549 7.064550 8.746895 3.795944 3.239747 3.858058 4.350055 1.794546 0.000000 3.977859 2.642332 2.665859 3.998120 4.600025 3.305204 2.785191 5.297802 3.564129 2.180754 3.527724 2.828425 1.100799 4.471132 2.922428 6.329010 4.585070 7.290823 5.517252 6.721852 5.106163 8.440777 6.693027 7.956496 6.358352 8.745212 7.065579 4.349923 3.858465 3.238331 3.795855 1.794570 1.778618 0.000000 2.270642 6.984916 4.714782 5.165782 3.218777 7.808722 4.633877 1.022984 8.771409 4.528598 3.738621 5.992703 4.524351 2.031637 7.791285 2.102230 9.922671 2.568939 10.900115 3.393516 10.294215 3.974842 12.102707 4.542825 11.563583 4.787099 12.415795 4.202378 4.212442 6.280143 6.320297 4.886356 3.694621 5.410126 0.000000 6.985187 2.270651 4.712948 5.164314 7.807129 3.218774 4.632612 8.770823 1.022986 4.528574 5.992717 3.738642 4.524889 7.790421 2.031642 9.921754 2.102240 10.899455 2.568980 10.292812 3.393504 12.101823 3.974881 11.562036 4.542827 12.414502 4.787117 6.319922 6.280442 4.212405 4.202380 4.887971 5.410147 3.694882 8.781193 0.000000 4.589649 9.185234 6.633232 7.347184 4.932891 9.887571 6.798678 2.638807 10.819727 6.778479 6.051407 8.273020 6.530878 4.013810 9.909151 2.186030 11.883262 1.097502 12.806411 3.453009 12.204796 2.176082 13.939903 3.914407 13.393137 3.442903 14.221446 6.508656 6.420324 8.526112 8.642667 6.824526 5.553337 7.314406 2.330197 10.830593 0.000000 9.185776 4.589706 6.631460 7.345641 9.886285 4.932866 6.797503 10.819419 2.638826 6.778643 8.273258 6.051477 6.531763 9.908574 4.013828 11.882619 2.186032 12.806021 1.097502 12.203653 3.453013 13.939278 2.176085 13.391823 3.914413 14.220390 3.442904 8.642366 8.526795 6.420287 6.508634 6.826609 7.314772 5.553984 10.830866 2.330255 12.740267 0.000000 4.179948 7.936018 7.108683 7.575410 2.252376 7.606933 6.822956 2.747160 9.311692 5.823960 4.968100 6.895984 5.320133 2.754830 8.160896 2.179470 10.141198 3.447209 11.354965 1.091892 9.985927 3.927839 12.318297 2.184248 11.078184 3.452926 12.199129 5.772180 4.524269 6.564262 7.519983 4.853532 4.805820 6.275436 3.757141 9.723573 4.353588 11.647150 0.000000 7.937938 4.179805 7.108557 7.575044 7.607101 2.252155 6.823028 9.312824 2.747106 5.825053 6.897669 4.967965 5.322175 8.161809 2.754689 10.141996 2.179465 11.355992 3.447215 9.986200 1.091896 12.319098 3.927849 11.078274 2.184259 12.199501 3.452934 7.521466 6.566431 4.523790 5.771259 4.856921 6.277717 4.806848 9.725199 3.757098 11.648516 4.353589 9.161368 0.000000 6.799953 11.315933 8.938012 9.780174 6.469506 11.694088 9.149572 4.596569 12.783721 8.952864 8.207320 10.415620 8.488542 5.895646 11.867448 3.440532 13.717182 2.169008 14.666466 3.931356 13.876409 1.095420 15.691352 3.436449 14.960901 2.181847 15.837472 8.753204 8.368977 10.521964 10.881202 8.585462 7.500342 9.248767 4.658849 12.895222 2.495854 14.697058 5.023224 13.270127 0.000000 11.316917 6.799976 8.936578 9.778794 11.693255 6.469410 9.148654 12.783862 4.596573 8.953283 10.416273 8.207350 8.489800 11.867325 5.895621 13.716986 3.440528 14.666528 2.169008 13.875692 3.931360 15.691172 1.095419 14.959993 3.436454 15.836836 2.181847 10.881311 10.523180 8.368832 8.752966 8.588007 9.249688 7.501198 12.895936 4.658900 14.697509 2.495860 13.269173 5.023232 16.465968 0.000000 6.531724 10.332629 9.297704 9.955410 4.755744 9.847506 9.170024 4.657025 11.540654 8.257226 7.447943 9.364209 7.599446 5.122828 10.457561 3.429880 12.244578 3.912563 13.423014 2.165443 11.977605 3.434531 14.275619 1.095667 12.935973 2.177606 14.055603 8.223750 7.024844 9.011586 10.017684 7.123695 6.966483 8.454038 5.509844 11.985352 5.010064 13.765118 2.503447 11.157161 4.345500 15.209890 0.000000 10.334701 6.531621 9.297492 9.954918 9.847935 4.755537 9.170033 11.542009 4.656989 8.258318 9.365968 7.447834 7.601521 10.458679 5.122714 12.245639 3.429873 13.424317 3.912568 11.978161 2.165443 14.276716 3.434537 12.936353 1.095667 14.056270 2.177609 10.019179 9.013944 7.024401 8.222876 7.127076 8.456420 6.967597 11.987192 5.509838 13.766752 5.010069 11.157445 2.503462 15.211153 4.345505 12.903983 0.000000 7.569994 11.817651 10.073467 10.891624 6.417642 11.692391 10.149931 5.354083 13.111364 9.571145 8.780308 10.885188 8.938551 6.327090 12.116662 3.929948 13.890385 3.442146 14.954985 3.451863 13.791091 2.182285 15.856077 2.182925 14.771523 1.094913 15.776727 9.465324 8.624890 10.738941 11.473567 8.721462 8.084852 9.738558 5.862457 13.413136 4.347502 15.168170 4.357048 13.071018 2.518366 16.711650 2.514175 14.840263 0.000000 11.819288 7.569947 10.072675 10.890675 11.692281 6.417473 10.149496 13.112224 5.354061 9.571948 10.886478 8.780260 8.940305 12.117258 6.327010 13.890933 3.929936 14.955797 3.442145 13.791115 3.451861 15.856668 2.182285 14.771364 2.182925 15.776861 1.094913 11.474435 10.740851 8.624575 9.464724 8.724537 9.740331 8.085902 13.414535 5.862478 15.169350 4.347505 13.070777 4.357058 16.712423 2.518366 14.839725 2.514176 16.576614 0.000000 C18H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:13,26,27,22,24,23,25,18,20,19,21,11,12,16,17,14,15,10,8,9,7,5,6,3,4,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1,25.1/rA:46OOO1O1O1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;;;s7;s1s10;s2s10;s10;s1s5s8;s2s6s9;s8;s9;s16;s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s11;s11;s12;s12;s13;s13;s13;s8;s9;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3409371 0.0619154 0.0563180 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= 20100 NPrTT= 103909 LenC2= 14512 LenP2D= 44090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 281 282 282 282 282 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1310.58019364440 -1309.89983192140 0.680361722999 -1310.85820351227 -0.958371590869 -1311.06451003143 -0.206306519162 -1311.20211448510 -0.137604453672 -1311.24275492583 -0.040640440728 -1311.24130861539 0.001446310435 -1311.24010538679 0.001203228607 -1311.25119773201 -0.011092345228 -1311.25146874534 -0.000271013329 -1311.25147489754 -0.000006152197 -1311.25181697414 -0.000342076596 -1311.25182359285 -0.000006618711 -1311.25182079576 0.000002797083 -1311.25182360005 -0.000002804284 -1311.25182409618 -0.000000496129 -1311.25182410856 -0.000000012383 -1311.25182410881 -0.000000000246 -1311.25182410903 -0.000000000223 -1311.25182410894 0.000000000085 -1311.25182411 20 1.305191785878e+03 -7.648492879856e+03 2.739455050391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652412 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= 580000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 4.85D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 4.23D+02 7.53D+00. 138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 9.00D-01 9.97D-02. 138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 6.15D-04 2.59D-03. 110 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 9.95D-08 2.38D-05. 14 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 1.27D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 3.42D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 679 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.529 0.003 234.847 0.002 19.336 181.543 466.622 0.023 480.139 0.014 57.923 396.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6530.700S 2017-05-14T10:20:06.000+02:00 -18.82119 -18.82118 -18.81220 -18.80924 -18.77085 -18.77085 -14.20928 -14.06266 -14.06265 -10.06750 -10.06750 -9.99240 -9.98175 -9.98174 -9.96823 -9.96822 -9.91980 -9.91980 -9.91750 -9.91749 -9.91430 -9.91429 -9.91098 -9.91098 -9.90995 -9.90994 -9.90505 -1.11819 -1.02902 -1.02854 -0.96560 -0.95109 -0.95005 -0.89006 -0.88955 -0.79599 -0.78201 -0.77893 -0.70422 -0.69690 -0.68637 -0.68619 -0.65842 -0.65736 -0.64017 -0.60070 -0.58844 -0.57289 -0.56825 -0.53962 -0.52866 -0.52140 -0.51261 -0.50832 -0.49260 -0.49168 -0.47820 -0.47249 -0.45428 -0.45239 -0.44846 -0.44556 -0.42823 -0.42352 -0.41141 -0.41116 -0.40845 -0.40114 -0.39817 -0.39672 -0.39639 -0.38774 -0.38164 -0.38112 -0.36796 -0.35788 -0.34744 -0.34230 -0.34139 -0.33454 -0.32910 -0.32752 -0.32268 -0.31394 -0.31390 -0.28951 -0.28755 -0.27751 -0.27676 -0.26635 -0.25866 -0.25133 -0.25017 -0.24689 -0.23556 -0.23555 -0.20844 -0.20769 -0.13125 -0.05720 -0.05562 -0.04686 -0.04685 -0.00804 -0.00627 0.00469 0.03081 0.04911 0.05185 0.06138 0.06963 0.08864 0.09081 0.09614 0.09619 0.09978 0.10227 0.11558 0.12027 0.12245 0.12583 0.12941 0.13214 0.13400 0.14611 0.14849 0.14927 0.15175 0.15813 0.16302 0.16796 0.18124 0.18131 0.18734 0.19047 0.19160 0.19299 0.19986 0.20795 0.21574 0.21652 0.22040 0.24138 0.24156 0.25407 0.25436 0.25516 0.25811 0.26307 0.27197 0.27971 0.28060 0.28082 0.28518 0.29114 0.30611 0.30677 0.31428 0.31695 0.32219 0.32381 0.32417 0.33339 0.33726 0.34527 0.35083 0.35100 0.35726 0.35858 0.36875 0.37030 0.37564 0.37730 0.38090 0.38816 0.38837 0.38924 0.39106 0.39614 0.39847 0.40850 0.41323 0.42257 0.42645 0.42878 0.43003 0.44337 0.44637 0.46086 0.46631 0.47036 0.47386 0.48243 0.49096 0.50338 0.51250 0.52152 0.53160 0.53935 0.54227 0.55614 0.58202 0.58269 0.58855 0.59877 0.60420 0.60651 0.60927 0.61611 0.61747 0.61965 0.63835 0.64047 0.65338 0.65434 0.67564 0.69642 0.69724 0.69928 0.71298 0.73293 0.73892 0.75667 0.75811 0.77749 0.79516 0.80561 0.81973 0.82392 0.82550 0.84948 0.85806 0.86729 0.87840 0.89354 0.90440 0.90625 0.90842 0.92259 0.92300 0.93759 0.93805 0.95577 0.95727 0.95884 0.98806 0.99614 1.00969 1.01034 1.01911 1.03497 1.07476 1.08962 1.09575 1.12162 1.12428 1.13585 1.16253 1.16638 1.17383 1.19074 1.19994 1.21049 1.25459 1.25526 1.26488 1.29154 1.29996 1.34302 1.36832 1.38442 1.43869 1.45335 1.48144 1.48240 1.61496 1.68927 1.69271 1.70582 1.71273 1.78470 22.27339 22.28286 22.36975 22.37495 22.44442 22.53416 22.53447 22.54844 22.54850 22.55910 22.59922 22.62256 22.62296 22.63224 22.66386 22.66403 22.76108 22.76110 31.26866 31.47936 31.47999 41.44878 41.50604 41.51152 41.52251 41.53006 41.53827 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.308244 -0.308313 -0.180297 -0.219702 -0.264266 -0.264266 0.125031 -0.455934 -0.455929 0.294096 -0.348180 -0.348039 -0.737469 0.268090 0.268066 0.484507 0.484505 -0.440969 -0.440964 -0.352939 -0.352932 -0.194318 -0.194319 -0.210424 -0.210438 -0.253707 -0.253707 0.262355 0.251492 0.251564 0.262294 0.237955 0.251009 0.251043 0.338147 0.338155 0.226319 0.226321 0.297110 0.297120 0.229571 0.229570 0.229031 0.229029 0.231490 0.231487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.308244 -0.308313 -0.180297 -0.219702 -0.264266 -0.264266 0.125031 -0.117787 -0.117774 0.294096 0.165668 0.165818 0.002538 0.268090 0.268066 0.484507 0.484505 -0.214649 -0.214643 -0.055830 -0.055812 0.035253 0.035251 0.018606 0.018590 -0.022217 -0.022221 0.00000 1.03212762e-03 -2.76182569e-01 2.68187651e-01 3.20528914e+02 2.92927977e-03 2.34846510e+02 2.14054278e-03 1.93357439e+01 1.81542872e+02 -0.0008 -0.0006 0.0004 2.0398 5.1970 7.4068 12.7318 17.0290 20.7787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6012 16.9593 20.4585 28.0559 31.9370 33.3618 61.4263 70.0928 72.1187 82.3240 95.7347 104.9794 115.1181 159.2270 192.7568 208.8560 225.3141 248.2236 250.8453 259.9307 273.9864 302.7275 311.8364 330.0495 340.0855 368.0770 372.9350 408.2136 408.2190 448.3468 499.2661 509.0414 509.1346 510.8222 512.1428 598.2645 610.2710 615.2857 624.5377 650.0571 650.5007 664.3569 671.2825 693.6953 694.7716 698.2128 699.1648 705.9036 761.4930 767.8190 768.0615 823.5480 831.2947 836.2072 843.3092 843.3950 885.2352 904.9405 916.3363 916.8593 917.0828 965.0801 974.2705 974.2869 985.2823 985.4409 997.8201 997.8565 1001.1703 1014.8856 1025.6147 1031.9351 1045.3544 1091.5403 1092.0191 1147.4568 1150.4741 1157.1983 1168.8398 1174.2283 1174.2341 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