Gaussian 09 GINC-KIMIK2104 CBGUSER 000147790 EM64L-G09RevD.01 23-Jul-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 286.1814999999998 0 1 AuxInfo=1/0/N:18,19,21,13,10,15,11,9,16,22,12,17,20,14,7,5,6,4,8,1,2,3/E:(1,2)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1/rA:43O1O1O1NNNN2NCCCC3CC3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s4;s10;s11;s1s4s12;s5s13;s12;s6s7s16;s5;s5;s6s8;s6;s7s20;s9;s9;s11;s11;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16859.inp" -scrdir="/scratch/" chk=000147790.chk nprocshared=8 mem=21GB #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 000147790 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 18 18 18 19 19 19 20 21 21 21 22 14 8 8 9 11 14 15 18 19 17 20 21 17 22 20 10 23 24 12 27 28 13 25 26 14 16 15 29 30 31 32 17 33 34 35 36 37 38 39 22 40 41 42 43 1.2193 1.2643 1.2644 1.4478 1.4475 1.3876 1.4578 1.4641 1.464 1.355 1.3664 1.4485 1.2984 1.3725 1.399 1.5213 1.0953 1.0943 1.4952 1.0939 1.0958 1.5275 1.0952 1.0957 1.4864 1.3344 1.5314 1.0956 1.098 1.0984 1.0966 1.4342 1.0871 1.0961 1.0968 1.0942 1.0959 1.0957 1.0958 1.3751 1.0932 1.0913 1.0929 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 9 9 11 15 15 18 17 17 20 17 2 2 3 4 4 4 10 10 23 9 9 9 12 12 27 4 4 4 13 13 25 10 10 14 11 11 11 15 15 29 1 1 4 5 5 5 13 13 31 12 12 17 6 6 7 5 5 5 34 34 35 5 5 5 37 37 38 6 6 8 6 6 6 40 40 41 7 7 20 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 11 14 14 18 19 19 20 21 21 22 3 20 20 10 23 24 23 24 24 12 27 28 27 28 28 13 25 26 25 26 26 14 16 16 15 29 30 29 30 30 4 12 12 13 31 32 31 32 32 17 33 33 7 16 16 34 35 36 35 36 36 37 38 39 38 39 39 8 22 22 40 41 42 41 42 42 20 43 43 121.117 113.5121 124.9648 110.6222 110.628 110.2772 106.4966 127.8999 125.6035 103.8739 120.8695 119.5723 119.5581 105.4689 108.6072 110.2675 111.1587 111.9094 109.3289 103.1811 111.5479 110.2378 113.1788 109.7715 108.8252 112.5412 108.4659 107.9565 110.3742 110.0684 107.2595 109.6924 127.5638 122.7311 114.3956 109.501 108.7475 111.35 107.4429 104.9192 129.1317 125.5276 105.3406 111.9489 110.8004 110.1923 108.5753 109.0781 106.0518 124.6684 118.9543 116.3773 113.6305 117.878 128.4915 112.4129 110.2407 112.0445 107.6774 109.0821 105.0349 112.1929 110.5497 110.5972 108.4088 108.4263 106.4633 123.849 104.8325 131.3185 108.9112 111.2595 108.8755 107.4661 112.2792 108.068 111.1664 120.9044 127.9292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 20 20 21 21 17 17 21 21 17 17 17 20 20 20 22 22 17 17 2 2 3 3 4 4 4 23 23 23 24 24 24 9 9 27 27 28 28 4 4 4 25 25 25 26 26 26 10 10 16 16 10 10 14 14 11 11 11 29 29 29 30 30 30 12 12 33 33 6 6 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 20 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 17 17 22 22 20 20 20 20 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 22 22 22 22 10 23 24 10 23 24 13 25 26 13 25 26 1 12 1 12 13 31 32 13 31 32 34 35 36 34 35 36 37 38 39 37 38 39 7 16 7 16 8 22 8 22 40 41 42 40 41 42 6 16 20 43 6 22 6 22 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 15 29 30 15 29 30 15 29 30 1 4 1 4 17 33 17 33 5 31 32 5 31 32 5 31 32 6 7 6 7 7 43 7 43 -172.9367 67.8312 -51.9454 14.0287 -105.2034 135.02 -78.6066 158.981 43.0656 93.5947 -28.8178 -144.7332 175.1476 -4.9887 2.4259 -177.7105 -60.6297 60.7344 177.7905 176.8693 -61.7666 55.2895 -53.4849 -173.6285 69.7817 69.2206 -50.9229 -167.5128 61.7225 -59.4199 -177.0792 -60.9796 177.8779 60.2187 -0.0092 -179.9849 179.9544 -0.0213 -179.9789 -0.0137 0.0565 -179.9783 -119.9225 -1.6459 117.3489 60.0345 178.3112 -62.6941 0.0276 -179.9998 -0.0363 179.9612 179.9635 0.0084 -0.0814 179.9635 -16.4803 -138.2906 100.6893 101.0434 -20.7669 -141.7869 -136.3947 101.795 -19.225 14.2645 -164.4566 134.9693 -43.7518 -103.2336 78.0454 -61.4334 172.7852 58.6668 59.8969 -65.8845 179.9971 178.1023 52.3209 -61.7974 173.4701 -6.4 -7.735 172.3949 178.5823 -1.3392 0.0138 -179.9078 -59.434 177.9277 62.7845 65.3747 -57.2636 -172.4068 179.741 57.1027 -58.0405 -88.3196 91.7088 91.6037 -88.3678 0.0314 -179.9659 179.9929 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13546 LenP2D= 42749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.07D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00362 0.00451 0.00522 0.00774 0.00865 0.00903 0.00954 0.01063 0.01152 0.01322 0.01493 0.01566 0.01739 0.02003 0.02127 0.02201 0.02268 0.02304 0.02407 0.02727 0.03203 0.03684 0.04246 0.04297 0.04855 0.04886 0.05401 0.05544 0.05743 0.05955 0.06131 0.06439 0.07055 0.07060 0.07448 0.07581 0.07708 0.07846 0.08143 0.08287 0.08407 0.08526 0.09274 0.09667 0.10200 0.11054 0.12275 0.12701 0.12794 0.15797 0.15898 0.15989 0.15993 0.16003 0.16012 0.16014 0.16035 0.16054 0.16103 0.16237 0.18490 0.18805 0.21528 0.22223 0.22292 0.22500 0.23124 0.23919 0.24262 0.24420 0.24644 0.25003 0.25055 0.25263 0.27019 0.27701 0.29395 0.29454 0.30758 0.31840 0.32446 0.33131 0.33675 0.33924 0.34031 0.34053 0.34122 0.34123 0.34147 0.34162 0.34193 0.34195 0.34209 0.34268 0.34310 0.34324 0.34357 0.34395 0.34419 0.34645 0.34847 0.35226 0.35917 0.36475 0.36934 0.37273 0.37570 0.38594 0.39141 0.39400 0.43440 0.46115 0.46318 0.48134 0.48584 0.53529 0.54537 0.61613 0.63004 0.76226 0.78027 0.92611 RFO step: Lambda=-5.19939393D-08. 1 2 3 0.00223732 0.00000243 0.00000000 0.00000097 0.00000007 0.00000007 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 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 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.40116 2.45156 2.46155 2.78892 2.78090 2.63417 2.79917 2.78602 2.79190 2.63527 2.65615 2.78685 2.60485 2.59660 2.70208 2.94188 2.09403 2.08972 2.87917 2.08409 2.09026 2.92830 2.08903 2.09304 2.84303 2.58438 2.92503 2.09183 2.09556 2.11344 2.08955 2.76147 2.07647 2.11720 2.08784 2.08827 2.11501 2.08526 2.08854 2.66393 2.07680 2.08002 2.07770 2.05293 2.12837 1.99130 2.16348 1.97546 1.99241 1.97202 1.84630 2.20729 2.22583 1.85045 2.16075 2.03918 2.08325 1.81650 1.93606 1.92283 1.94776 1.96274 1.87860 1.82505 1.95603 1.92326 1.96293 1.92310 1.87406 1.98188 1.88556 1.88384 1.88327 1.93022 1.89714 1.88745 2.16464 2.22550 1.94152 1.89323 1.93115 1.90880 1.92525 1.86177 2.18621 2.23070 1.86549 1.94019 1.95289 1.88960 1.91546 1.89897 1.86426 2.28570 2.04655 1.94751 1.94170 2.23822 2.10065 1.97635 1.91486 1.92627 1.88430 1.88035 1.87863 1.98465 1.90348 1.90901 1.90382 1.87936 1.88079 2.19272 1.86849 2.22197 1.91445 1.88367 1.92138 1.92800 1.91248 1.90370 1.91692 2.14638 2.21987 -2.92559 1.26065 -0.81769 0.20737 -1.88957 2.31527 -1.36527 2.82973 0.78121 1.78582 -0.30237 -2.35089 3.11639 -0.06493 -0.03403 3.06784 -1.47551 0.67294 2.72277 2.51908 -1.61566 0.43417 -1.18104 2.99574 0.92846 1.11764 -0.98876 -3.05604 1.13347 -0.99536 -3.04827 -1.15681 2.99755 0.94464 -0.03765 -3.10080 3.01619 -0.04695 -3.12276 0.01867 0.10782 -3.03394 -2.34808 -0.24665 1.82937 0.68698 2.78841 -1.41876 0.04132 3.11152 -0.02849 3.11693 -3.11810 0.02369 0.02646 -3.11493 -0.25604 -2.38717 1.81024 1.83298 -0.29814 -2.38392 -2.33698 1.81508 -0.27070 0.22975 -3.01798 2.35635 -0.89139 -1.83665 1.19880 -1.39054 2.79251 0.75593 0.69896 -1.40118 2.84542 2.77187 0.67173 -1.36485 2.98892 -0.11161 -0.04175 3.14090 -3.12854 -0.08428 -0.11421 2.93005 -1.17337 2.94003 0.90593 0.91755 -1.25223 2.99685 2.95997 0.79018 -1.24392 -0.80946 2.41689 2.42517 -0.63167 0.00604 -3.13958 -3.13572 0.00184 0.00003 0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00008 0.00008 -0.00008 -0.00007 -0.00001 0.00008 -0.00005 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00004 -0.00010 0.00006 0.00003 0.00001 0.00003 -0.00008 0.00013 0.00002 0.00000 -0.00001 -0.00005 0.00006 -0.00008 -0.00002 0.00003 -0.00015 0.00014 0.00007 -0.00011 -0.00004 0.00003 0.00007 -0.00003 0.00007 0.00013 0.00006 -0.00009 -0.00007 -0.00007 0.00004 -0.00006 0.00017 -0.00014 0.00012 -0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00010 0.00000 -0.00012 0.00007 0.00008 0.00005 -0.00008 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00008 0.00001 -0.00008 0.00009 0.00004 -0.00002 0.00001 -0.00001 -0.00010 0.00003 -0.00003 0.00000 0.00035 0.00058 0.00049 0.00100 0.00123 0.00113 -0.00077 -0.00081 -0.00083 -0.00148 -0.00152 -0.00154 -0.00057 -0.00034 0.00009 0.00032 -0.00061 -0.00067 -0.00070 -0.00069 -0.00075 -0.00078 -0.00040 -0.00038 -0.00041 -0.00032 -0.00031 -0.00034 0.00011 0.00009 0.00006 0.00003 0.00001 -0.00002 -0.00005 -0.00003 0.00076 0.00079 -0.00072 0.00036 -0.00155 -0.00047 -0.00137 -0.00129 -0.00140 -0.00039 -0.00031 -0.00042 -0.00029 -0.00032 0.00052 0.00007 0.00119 -0.00011 0.00153 0.00023 -0.00120 -0.00120 -0.00128 -0.00134 -0.00134 -0.00142 -0.00126 -0.00126 -0.00134 0.00105 0.00065 0.00098 0.00058 0.00110 0.00070 -0.00018 -0.00018 -0.00013 -0.00008 -0.00007 -0.00002 -0.00011 -0.00011 -0.00006 -0.00024 -0.00048 0.00015 -0.00009 -0.00047 -0.00003 -0.00094 -0.00050 0.00056 0.00060 0.00058 0.00058 0.00062 0.00059 0.00049 0.00053 0.00051 0.00004 0.00006 -0.00039 -0.00036 -0.00056 -0.00009 0.00054 0.00101 2.40116 2.45161 2.46153 2.78903 2.78091 2.63414 2.79919 2.78602 2.79194 2.63535 2.65622 2.78677 2.60478 2.59659 2.70216 2.94182 2.09405 2.08968 2.87915 2.08408 2.09026 2.92831 2.08904 2.09300 2.84309 2.58441 2.92499 2.09184 2.09558 2.11345 2.08952 2.76151 2.07646 2.11721 2.08783 2.08827 2.11500 2.08525 2.08854 2.66392 2.07677 2.08002 2.07775 2.05292 2.12841 1.99121 2.16354 1.97549 1.99242 1.97205 1.84622 2.20742 2.22585 1.85044 2.16073 2.03913 2.08332 1.81642 1.93604 1.92287 1.94761 1.96287 1.87867 1.82494 1.95599 1.92329 1.96301 1.92307 1.87413 1.98202 1.88562 1.88375 1.88321 1.93015 1.89718 1.88738 2.16480 2.22536 1.94165 1.89321 1.93115 1.90875 1.92522 1.86174 2.18624 2.23071 1.86547 1.94019 1.95288 1.88956 1.91542 1.89907 1.86426 2.28558 2.04662 1.94759 1.94176 2.23814 2.10068 1.97635 1.91486 1.92627 1.88429 1.88033 1.87865 1.98462 1.90348 1.90899 1.90384 1.87935 1.88082 2.19280 1.86850 2.22188 1.91453 1.88371 1.92135 1.92801 1.91247 1.90360 1.91695 2.14636 2.21987 -2.92524 1.26123 -0.81720 0.20836 -1.88835 2.31640 -1.36604 2.82892 0.78037 1.78435 -0.30388 -2.35243 3.11582 -0.06527 -0.03394 3.06815 -1.47611 0.67227 2.72207 2.51839 -1.61641 0.43339 -1.18144 2.99536 0.92804 1.11732 -0.98907 -3.05638 1.13358 -0.99527 -3.04821 -1.15678 2.99756 0.94462 -0.03770 -3.10082 3.01696 -0.04616 -3.12347 0.01903 0.10627 -3.03441 -2.34945 -0.24794 1.82797 0.68659 2.78810 -1.41918 0.04103 3.11120 -0.02796 3.11701 -3.11691 0.02358 0.02799 -3.11470 -0.25724 -2.38837 1.80896 1.83164 -0.29948 -2.38534 -2.33824 1.81382 -0.27204 0.23080 -3.01733 2.35732 -0.89081 -1.83555 1.19950 -1.39072 2.79233 0.75580 0.69888 -1.40126 2.84540 2.77176 0.67162 -1.36491 2.98868 -0.11209 -0.04160 3.14081 -3.12902 -0.08431 -0.11515 2.92956 -1.17281 2.94063 0.90651 0.91813 -1.25162 2.99744 2.96046 0.79071 -1.24341 -0.80942 2.41695 2.42478 -0.63204 0.00548 -3.13967 -3.13518 0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.008410 0.002237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.720271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 18 18 18 19 19 19 20 21 21 21 22 14 8 8 9 11 14 15 18 19 17 20 21 17 22 20 10 23 24 12 27 28 13 25 26 14 16 15 29 30 31 32 17 33 34 35 36 37 38 39 22 40 41 42 43 1.2706 1.2973 1.3026 1.4758 1.4716 1.3939 1.4813 1.4743 1.4774 1.3945 1.4056 1.4747 1.3784 1.3741 1.4299 1.5568 1.1081 1.1058 1.5236 1.1029 1.1061 1.5496 1.1055 1.1076 1.5045 1.3676 1.5479 1.1069 1.1089 1.1184 1.1057 1.4613 1.0988 1.1204 1.1048 1.1051 1.1192 1.1035 1.1052 1.4097 1.099 1.1007 1.0995 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 9 9 11 15 15 18 17 17 20 17 2 2 3 4 4 4 10 10 23 9 9 9 12 12 27 4 4 4 13 13 25 10 10 14 11 11 11 15 15 29 1 1 4 5 5 5 13 13 31 12 12 17 6 6 7 5 5 5 34 34 35 5 5 5 37 37 38 6 6 8 6 6 6 40 40 41 7 7 20 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 11 14 14 18 19 19 20 21 21 22 3 20 20 10 23 24 23 24 24 12 27 28 27 28 28 13 25 26 25 26 26 14 16 16 15 29 30 29 30 30 4 12 12 13 31 32 31 32 32 17 33 33 7 16 16 34 35 36 35 36 36 37 38 39 38 39 39 8 22 22 40 41 42 41 42 42 20 43 43 121.9465 114.0933 123.9582 113.1855 114.1568 112.9884 105.7852 126.4685 127.5309 106.0227 123.8017 116.8364 119.3617 104.0775 110.9281 110.1702 111.5986 112.4565 107.6358 104.5674 112.0725 110.195 112.4678 110.1854 107.3757 113.5536 108.0347 107.9361 107.9036 110.5933 108.6982 108.1427 124.0247 127.5119 111.2411 108.4743 110.6466 109.3661 110.3085 106.6717 125.2608 127.81 106.8846 111.165 111.8922 108.2659 109.7478 108.8029 106.8143 130.9611 117.2586 111.5844 111.2515 128.2408 120.3582 113.2363 109.7135 110.367 107.9626 107.736 107.6374 113.7123 109.0612 109.378 109.0807 107.6792 107.7612 125.6338 107.0568 127.3094 109.6898 107.9261 110.0868 110.4663 109.5768 109.0737 109.8316 122.9785 127.1894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 14 14 14 9 9 9 14 14 14 9 9 11 11 18 18 18 19 19 19 15 15 15 19 19 19 15 15 15 18 18 18 20 20 21 21 17 17 21 21 17 17 17 20 20 20 22 22 17 17 2 2 3 3 4 4 4 23 23 23 24 24 24 9 9 27 27 28 28 4 4 4 25 25 25 26 26 26 10 10 16 16 10 10 14 14 11 11 11 29 29 29 30 30 30 12 12 33 33 6 6 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 20 20 20 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 17 17 22 22 20 20 20 20 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 22 22 22 10 23 24 10 23 24 13 25 26 13 25 26 1 12 1 12 13 31 32 13 31 32 34 35 36 34 35 36 37 38 39 37 38 39 7 16 7 16 8 22 8 22 40 41 42 40 41 42 6 16 20 43 6 22 6 22 12 27 28 12 27 28 12 27 28 14 16 14 16 14 16 15 29 30 15 29 30 15 29 30 1 4 1 4 17 33 17 33 5 31 32 5 31 32 5 31 32 6 7 6 7 7 43 7 -167.6242 72.23 -46.8502 11.8812 -108.2645 132.6552 -78.2242 162.1313 44.7598 102.3202 -17.3243 -134.6959 178.5562 -3.72 -1.9497 175.7741 -84.5403 38.5568 156.0035 144.3324 -92.5705 24.8763 -67.6689 171.6433 53.1966 64.0363 -56.6515 -175.0983 64.943 -57.0299 -174.6531 -66.2803 171.7469 54.1237 -2.1574 -177.6625 172.8152 -2.6899 -178.9209 1.0697 6.1775 -173.832 -134.535 -14.1318 104.8152 39.3608 159.764 -81.289 2.3674 178.2768 -1.6321 178.5871 -178.6539 1.3575 1.516 -178.4726 -14.6702 -136.7746 103.7192 105.0222 -17.0823 -136.5884 -133.8992 103.9964 -15.5097 13.1636 -172.9178 135.0087 -51.0727 -105.2324 68.6862 -79.6719 159.999 43.3114 40.0472 -80.282 163.0305 158.8164 38.4873 -78.2003 171.2526 -6.3948 -2.3922 179.9603 -179.2522 -4.8288 -6.5437 167.8797 -67.2293 168.4512 51.906 52.5718 -71.7477 171.7071 169.5936 45.2741 -71.2711 -46.3784 138.4773 138.952 -36.1922 0.3461 -179.8848 -179.6636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.1814999999998 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1.105833 2.227464 2.794851 3.299959 3.671594 3.220726 4.883811 4.584488 5.852600 6.761896 6.647740 7.791511 6.267137 7.948047 1.786974 0.000000 2.550829 8.516150 7.149094 2.096407 2.593819 5.647983 6.716181 7.411911 3.451318 4.426333 1.105469 4.042889 2.162526 2.615765 2.620677 5.168663 5.653554 3.690289 3.366586 6.713761 5.172380 7.270807 3.967049 3.703655 0.000000 3.836179 9.956272 8.644876 2.096713 3.904879 6.776727 7.563961 8.831865 2.744318 4.067303 1.107587 4.330039 2.198941 3.297874 3.492214 5.643950 6.502945 4.676433 4.984421 7.961959 6.342162 8.360150 3.228770 2.501413 1.798293 0.000000 4.514425 8.706160 7.799817 3.264290 6.977126 5.117544 5.260951 7.630963 2.220398 1.102851 4.646285 2.195883 5.279986 3.311886 5.883649 2.866607 4.290984 8.221251 7.399387 6.391348 5.060193 6.432571 2.398560 2.885061 5.353075 4.936802 0.000000 4.235700 8.814482 8.158361 3.018400 7.000442 5.371816 5.071437 7.835547 2.199078 1.106118 4.310685 2.169760 5.395215 3.088094 6.180406 2.939167 4.331343 8.251113 7.445614 6.515449 5.613939 6.334151 3.033041 2.377392 4.866345 4.350397 1.779994 0.000000 4.726795 10.491240 8.762954 3.431621 2.691922 7.496496 8.854404 9.284733 4.157104 5.595461 2.171096 5.679749 1.106946 4.480851 2.181175 6.948773 7.624153 2.915112 4.130091 8.699772 6.623768 9.429180 4.027830 4.257792 2.618110 2.391015 6.221247 6.212148 0.000000 4.368692 9.986346 8.246960 2.693240 3.450274 6.699108 8.052843 8.725343 3.008526 4.400195 2.200626 4.646954 1.108924 3.775283 2.194778 5.910973 6.746182 4.103482 4.616243 8.025015 5.770217 8.732402 2.531438 3.383856 3.077652 2.672358 4.803905 5.194174 1.777459 0.000000 4.565508 9.239890 7.197389 4.129319 2.163395 6.530746 8.392343 7.988008 4.960489 6.036311 3.515532 5.705438 2.194640 4.592581 1.118382 6.698325 7.068503 2.618774 3.046948 7.681353 5.296670 8.704997 4.565973 5.577942 3.709181 4.357932 6.426673 6.952521 2.601335 2.446996 0.000000 2.838060 7.703117 5.818335 2.886014 2.107964 4.822831 6.623494 6.445551 3.953321 4.737276 2.719511 4.116742 2.172976 2.958415 1.105741 5.022942 5.316457 3.367350 2.503641 6.001666 3.708382 6.959395 3.842265 4.749672 2.758734 3.794706 5.236675 5.643650 3.083586 2.591965 1.785746 0.000000 4.184580 6.525691 6.231391 4.419275 7.652875 3.373045 2.657435 5.674158 4.196218 2.739955 5.854897 2.110509 6.753021 3.524899 6.911077 1.098820 2.127022 9.087949 7.564058 4.285143 4.082426 3.933627 4.732555 4.915715 6.090665 6.350058 2.767199 2.887369 7.777544 6.635639 7.614275 6.000252 0.000000 5.874018 10.048060 8.021037 5.946747 2.175345 8.010498 9.912979 8.929915 7.044667 8.163247 4.916738 7.665660 3.847018 6.311154 2.845371 8.597988 8.715638 1.120374 2.810739 8.906874 6.865508 10.001737 6.857407 7.490392 4.628541 5.583082 8.728046 8.952213 3.605511 4.533768 2.563360 3.671649 9.614651 0.000000 5.615369 9.976398 8.198926 5.879535 2.119696 8.090800 9.756562 8.951812 7.140121 8.239763 4.679473 7.684257 4.095842 6.206938 3.412306 8.621540 8.688435 1.104836 2.692946 8.881665 7.196395 9.843902 7.217986 7.438621 4.081112 5.189474 8.990094 8.857480 3.717074 5.061543 3.690921 4.202624 9.664802 1.799829 0.000000 5.634245 10.692048 8.830142 5.184259 2.128087 8.272705 9.899781 9.552310 6.202929 7.502427 3.886610 7.248894 2.917617 5.862222 2.683454 8.361707 8.710890 1.105064 3.415312 9.283067 7.286098 10.197975 6.106438 6.412065 3.705757 4.267298 8.162256 8.156047 2.261648 3.720776 2.779356 3.744025 9.323437 1.797422 1.783727 0.000000 4.296217 7.365361 5.327741 5.358694 2.182956 5.726910 7.770389 6.279931 6.631097 7.287867 4.871496 6.345846 4.326381 5.092834 2.850112 6.928298 6.673404 2.835415 1.119214 6.427479 4.623693 7.624962 6.623711 7.356582 4.338731 5.858525 7.847459 8.111532 4.732425 5.033068 3.031903 2.788510 8.000292 2.728884 3.170863 3.852715 0.000000 2.613238 6.478574 4.735521 4.081676 2.113105 4.476288 6.278350 5.376024 5.473520 5.969559 3.790617 4.910775 3.830287 3.593004 2.711672 5.478388 5.232297 3.399536 1.103472 5.233815 3.671848 6.257669 5.727856 6.180715 3.084000 4.792845 6.670667 6.671448 4.435277 4.637393 3.467932 2.314010 6.573766 3.834757 3.658656 4.222428 1.810454 0.000000 4.183445 7.614579 5.929920 5.389436 2.118438 6.146617 7.868781 6.656603 6.817170 7.513752 4.670252 6.562833 4.523690 5.149855 3.423978 7.193955 6.921776 2.669537 1.105210 6.726264 5.386194 7.742255 7.056096 7.359726 3.818686 5.488504 8.274579 8.147879 4.727751 5.488840 3.993448 3.559552 8.288603 3.105299 2.425155 3.667507 1.795948 1.784152 0.000000 3.983745 4.194692 2.400831 5.471980 5.868978 2.115367 4.303955 2.947106 6.158851 5.731239 6.267062 4.447328 6.345969 4.391318 5.399760 4.058305 3.332530 7.165246 5.081974 2.797596 1.098995 4.051896 6.202522 7.225784 6.120144 7.309733 5.843880 6.575401 7.362805 6.469766 5.717126 4.327585 4.836151 7.216477 7.716805 7.861146 4.866587 4.268231 5.860930 0.000000 2.889231 5.423594 3.922382 3.845522 5.206846 2.094187 3.973391 4.163342 4.379644 3.966864 4.837144 2.792947 5.045912 2.857956 4.454602 2.736592 2.656852 6.592015 4.840563 3.414310 1.100697 4.302337 4.440676 5.458369 4.904797 5.812463 4.105066 4.874934 6.130165 5.049265 4.908748 3.355945 3.590401 6.815593 7.259452 7.078232 4.907418 3.980459 5.745614 1.807002 0.000000 2.405915 4.661411 2.894206 4.216477 4.335369 2.120716 4.292909 3.389185 5.228596 5.080468 4.796581 3.726553 5.020869 3.135046 4.089188 3.738408 3.178848 5.714643 3.551345 3.049036 1.099474 4.214761 5.445161 6.203826 4.472685 5.848778 5.509776 5.869958 5.979310 5.384684 4.662450 3.063913 4.763508 5.957136 6.179970 6.413110 3.633560 2.600808 4.293957 1.796212 1.792014 0.000000 5.727814 2.770767 4.223884 7.575555 9.067133 3.320256 2.166400 2.945594 8.151648 7.077473 8.590505 5.739829 9.473036 6.200518 8.981717 4.571520 3.240826 10.483087 8.207979 2.240262 4.722721 1.086362 8.769334 8.912895 8.200612 9.310480 7.397354 7.209720 10.434051 9.790959 9.731807 7.990096 4.788050 10.921709 10.690183 11.140180 8.487373 7.134567 8.518428 4.971502 5.371125 5.191735 0.000000 0.3823196 0.1684975 0.1235052 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= 254 254 255 255 255 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13108 LenP2D= 41023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.20D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1043.47936609781 -1042.91321279068 0.566153307127 -1041.68227135534 1.230941435345 -1043.81808188013 -2.135810524795 -1043.97048172669 -0.152399846554 -1043.96233335990 0.008148366787 -1043.95833288779 0.004000472112 -1044.02953735300 -0.071204465212 -1044.03034536137 -0.000808008373 -1044.03048458928 -0.000139227911 -1044.03050949034 -0.000024901055 -1044.03051657757 -0.000007087232 -1044.03061185986 -0.000095282290 -1044.03060526387 0.000006595993 -1044.03061317979 -0.000007915925 -1044.03061319640 -0.000000016612 -1044.03061351595 -0.000000319548 -1044.03061362648 -0.000000110532 -1044.03061363326 -0.000000006780 -1044.03061363400 -0.000000000733 -1044.03061363403 -0.000000000030 -1044.03061363401 0.000000000017 -1044.03061363 22 1.041166003871e+03 -6.296275142498e+03 2.281393972397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05700114e+00 1.48507938e+00 -1.70156769e+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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027040928 -0.046011091 0.034202652 -0.025177812 -0.010544782 0.033397308 0.012718427 -0.011593070 -0.046009840 -0.002452571 -0.004573457 0.010918050 -0.001656737 -0.003696473 0.004514872 0.004012314 -0.007754059 -0.031136437 -0.027858094 0.003081223 0.050263204 -0.004159442 0.000054342 0.009725827 0.013759943 -0.000799887 -0.005358621 -0.004457432 0.007007238 -0.001352748 0.000024026 -0.003369398 0.006873744 0.004995982 0.004539908 -0.003647214 0.004030456 0.001314447 -0.010481357 0.023199640 0.035374475 -0.023426378 0.004899995 0.009053917 0.006489865 0.001505085 0.027867159 -0.005790622 0.033118408 0.007174400 -0.039050040 -0.002894622 -0.000542726 0.014120004 -0.007107651 0.005672472 0.007540064 -0.005038036 -0.004824049 0.004938013 0.005530513 0.002935771 -0.010011101 -0.021612772 -0.000840568 0.042111089 0.005432131 0.001260439 -0.009644139 0.007753667 0.002507812 -0.000181870 -0.005235903 -0.003772738 0.003626152 0.007805057 0.002839243 0.001329802 -0.001856188 0.004455211 -0.003926561 0.000554876 0.006000089 0.002043443 0.003690196 -0.004234390 0.003104565 0.003026407 0.003497251 -0.006636479 0.005497433 -0.009260873 -0.012634072 -0.006793833 0.003809692 0.000133200 -0.002209492 0.008242579 -0.003598337 0.007432930 -0.009737150 -0.010139122 -0.004862076 -0.002731704 0.002460598 0.005523360 0.004192267 0.000164626 0.000721441 -0.010938226 -0.011089298 -0.002879268 0.005169277 -0.002326749 -0.000818965 -0.002724612 0.004678120 -0.001377537 -0.006748441 -0.005841616 0.005117359 0.006979404 0.003554685 -0.001649476 -0.005511825 -0.006358216 -0.003210810 -0.002819099 0.002450933 0.050263204 0.013666771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.07570558295 -1044.07571745304 -0.000011870088 -1044.07571724205 0.000000210991 -1044.07571747367 -0.000000231620 -1044.07571753992 -0.000000066255 -1044.07571755902 -0.000000019096 -1044.07571756153 -0.000000002508 -1044.07571756185 -0.000000000326 -1044.07571756184 0.000000000013 -1044.07571756189 -0.000000000055 -1044.07571756 10 1.039272195734e+03 -6.123574464347e+03 2.196141585491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 2818572288 MDV= 2224822222 LenX= 2224822222 LenY= 2224753137 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789273 -18.788348 -18.744237 -14.208479 -14.092290 -14.048860 -14.010343 -13.987020 -10.011444 -9.995271 -9.992154 -9.962775 -9.950264 -9.948406 -9.942230 -9.941334 -9.938329 -9.936409 -9.922152 -9.910642 -9.906996 -9.901028 -1.099210 -0.968045 -0.957377 -0.941228 -0.882630 -0.839675 -0.832591 -0.776598 -0.756529 -0.718725 -0.694307 -0.670942 -0.664935 -0.640067 -0.633019 -0.610870 -0.580993 -0.564281 -0.549703 -0.526286 -0.512420 -0.498290 -0.483472 -0.471647 -0.470723 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13249 0.85918 0.96724 0.87854 1.23040 1.09970 1.05289 0.39346 0.29238 0.36769 1.13277 0.85882 0.99127 0.93483 0.89277 1.32428 1.06522 0.21505 0.44235 0.35660 1.13276 0.85884 0.98895 0.93432 1.23798 1.03685 1.01206 0.39018 0.29979 0.33733 1.15923 0.83102 0.82443 0.69703 0.96573 0.99184 1.10987 0.06957 0.14676 0.35345 1.15936 0.83102 0.82924 0.71492 0.90725 0.97546 1.13620 0.04914 0.16128 0.33134 1.15924 0.83095 0.83624 0.70507 0.99383 1.01277 1.06188 0.13337 0.13958 0.28910 1.15987 0.83022 0.89450 0.78322 0.88819 1.09157 0.91399 -0.00731 0.28205 0.25406 1.15962 0.83054 0.89170 0.62727 0.96836 0.98184 0.97452 0.11360 0.17016 0.23915 1.17431 0.81427 0.73307 0.63183 0.91352 0.79283 0.92873 0.11968 0.06605 0.19687 1.17422 0.81420 0.72103 0.67804 0.84570 0.90251 0.94051 0.08440 0.14444 0.25360 1.17431 0.81423 0.73363 0.64569 0.87759 0.85494 0.90730 0.12852 0.10862 0.12925 1.17444 0.81393 0.75751 0.41944 0.92601 0.86983 0.77055 -0.10704 -0.07427 0.18328 1.17433 0.81417 0.72899 0.61302 0.89225 0.87799 0.88052 0.15770 0.11523 0.12185 1.17451 0.81390 0.78529 0.25756 0.84634 0.87817 0.77765 0.09530 0.11053 0.16360 1.17436 0.81421 0.73194 0.63151 0.92292 0.85222 0.84742 0.15045 0.08910 0.13916 1.17433 0.81400 0.74871 0.55718 0.91455 0.93283 0.77939 0.02078 0.18240 0.22896 1.17439 0.81403 0.77727 0.29849 0.91537 0.80212 0.83517 -0.00856 0.00704 0.15635 1.17430 0.81435 0.73469 0.68418 0.87583 0.86000 0.93732 0.15588 0.15022 0.23195 1.17430 0.81434 0.73331 0.69744 0.80403 0.93818 0.93210 0.10201 0.22157 0.21548 1.17425 0.81421 0.76526 0.23810 0.81382 0.86521 0.91652 -0.04110 -0.00976 0.16064 1.17423 0.81432 0.73837 0.71850 0.90656 0.91074 0.87834 0.15615 0.15995 0.16518 1.17437 0.81413 0.76901 0.50982 0.92517 0.83970 0.83468 0.16441 0.12978 0.19737 0.51475 0.25263 0.51439 0.25460 0.50184 0.22126 0.51461 0.27129 0.51089 0.24230 0.50852 0.23407 0.51273 0.27798 0.51342 0.28866 0.51287 0.29175 0.51605 0.26365 0.50907 0.24535 0.50866 0.30068 0.51319 0.25804 0.51522 0.26830 0.50978 0.30407 0.51114 0.22246 0.51311 0.26799 0.50751 0.23500 0.51210 0.26591 0.50472 0.20448 0.50846 0.20226 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 O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.273982 -0.213940 -0.229063 -0.148934 -0.095218 -0.162026 -0.090351 0.043252 -0.371165 -0.558661 -0.374089 0.266307 -0.376053 0.097144 -0.353286 -0.353127 0.228321 -0.618712 -0.632746 0.302865 -0.622347 -0.358439 0.232620 0.231009 0.276896 0.214101 0.246808 0.257415 0.209295 0.197920 0.195384 0.220299 0.245577 0.190664 0.228773 0.216476 0.186147 0.266399 0.218898 0.257491 0.221997 0.290796 0.289285 0.00000 3.42508182e+00 1.33996729e+00 -1.31795242e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7057 3.4059 -3.3499 9.9303 -143.3654 -126.1560 -130.6726 -2.5523 -0.4174 -4.9386 -9.9674 7.2420 2.7254 -2.5523 -0.4174 -4.9386 207.8367 -3.4254 25.9051 74.7100 56.2885 9.7251 -1.0071 -3.7998 3.0104 9.7607 -7794.8401 -3479.7360 -455.9720 245.1121 75.1595 587.5942 -125.2294 79.1592 -43.9430 -1865.5401 -1248.1710 -678.9451 -21.4166 37.5054 192.3866 0 -1044.0757176 4.259E-9 1.636E-5 -7.4105473,5.3842702,2.0262771,-1.8975533,-0.3103336,-3.6717064 C01 [X(C14H21N5O3)] 3.4250818 1.3399673 -1.3179524 @ -0.000011458 -0.000025055 0.000003919 -0.000025828 -0.000007995 0.000007246 -0.000009231 -0.000009941 0.000002742 -0.000016567 0.000006567 0.000021255 -0.000003811 0.000000006 -0.000006263 -0.000018586 -0.000058617 -0.000048009 0.000009708 -0.000007378 0.000011216 0.000009926 0.000003346 -0.000053654 0.000011089 0.000037608 0.000002381 0.000001430 -0.000027337 -0.000006569 0.000012101 -0.000010427 0.000022632 0.000025382 0.000013663 -0.000036427 -0.000030825 -0.000015735 -0.000000527 0.000013949 0.000010586 0.000010539 0.000024681 0.000023649 0.000012269 -0.000028637 0.000033806 0.000019634 -0.000012889 0.000021811 -0.000002713 0.000001695 0.000000615 0.000011598 0.000004085 0.000006872 0.000004798 0.000048183 0.000006468 0.000057078 -0.000016825 0.000035099 -0.000002328 -0.000004895 0.000015871 -0.000041665 -0.000014546 -0.000001860 -0.000001938 -0.000003174 -0.000003122 -0.000007407 -0.000001736 0.000002643 -0.000000984 -0.000006520 0.000002324 -0.000013083 0.000007982 0.000006135 0.000002300 -0.000002226 -0.000005637 0.000006674 0.000003114 0.000001856 0.000007075 0.000009987 0.000000210 0.000006278 -0.000000747 -0.000000609 -0.000001302 0.000002972 -0.000016327 0.000000990 0.000003717 -0.000008566 -0.000006191 0.000000122 -0.000000542 0.000006040 -0.000000921 0.000004842 0.000001244 -0.000001788 -0.000003283 0.000000712 0.000002205 -0.000000916 0.000005481 -0.000003847 -0.000001226 -0.000000419 -0.000002936 0.000002766 0.000002221 0.000009756 -0.000010683 0.000003954 0.000000127 -0.000006223 0.000000385 0.000013178 -0.000010047 0.000001481 0.000002604 -0.000005216 -0.000002660 286.1814999999998 AuxInfo=1/0/N:18,19,21,13,10,15,11,9,16,22,12,17,20,14,7,5,6,4,8,1,2,3/E:(1,2)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1/rA:43O1O1O1NNNN2NCCCC3CC3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s4;s10;s11;s1s4s12;s5s13;s12;s6s7s16;s5;s5;s6s8;s6;s7s20;s9;s9;s11;s11;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000147790 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H21N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1814999999998 0 1 AuxInfo=1/0/N:18,19,21,13,10,15,11,9,16,22,12,17,20,14,7,5,6,4,8,1,2,3/E:(1,2)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1/rA:43O1O1O1NNNN2NCCCC3CC3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s4;s10;s11;s1s4s12;s5s13;s12;s6s7s16;s5;s5;s6s8;s6;s7s20;s9;s9;s11;s11;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31407.inp" -scrdir="/scratch/" chk=000147790-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 000147790 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000201 0.000059 0.076768 0.026157 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.849691e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.0849904906 262 612 262 82 82 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 43 43 43 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 0 286.1814999999998 AuxInfo=1/0/N:18,19,21,13,10,15,11,9,16,22,12,17,20,14,7,5,6,4,8,1,2,3/E:(1,2)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1/rA:43O1O1O1NNNN2NCCCC3CC3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s4;s10;s11;s1s4s12;s5s13;s12;s6s7s16;s5;s5;s6s8;s6;s7s20;s9;s9;s11;s11;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.120706 0.000000 4.938030 2.293467 0.000000 2.366984 8.290553 7.016390 0.000000 3.763385 8.568267 6.736914 4.009782 0.000000 3.123591 3.650094 2.887627 4.878178 6.222830 0.000000 4.296317 4.204649 4.617705 5.730143 7.934969 2.288719 0.000000 5.006491 1.297311 1.302597 7.127804 7.426641 2.522305 3.664101 0.000000 3.624761 9.140247 7.956399 1.475831 5.288570 5.554698 6.116190 7.985289 0.000000 3.685482 8.387821 7.496794 2.391506 6.283581 4.802954 4.947460 7.314900 1.556773 0.000000 2.955417 9.041514 7.620206 1.471588 3.072609 5.880459 6.910612 7.881416 2.577204 3.802158 0.000000 2.494348 6.897699 6.029448 2.329100 5.679788 3.328702 3.694664 5.820055 2.436806 1.523591 3.755685 0.000000 3.832448 9.576687 7.861446 2.527706 2.499124 6.470423 7.856830 8.348488 3.332677 4.678199 1.549591 4.668957 0.000000 1.270637 6.926861 5.783158 1.393943 4.250138 3.531947 4.421471 5.788632 2.408478 2.451990 2.529886 1.504468 3.505601 0.000000 3.581634 8.670434 6.771056 3.238024 1.481258 5.880431 7.610502 7.436090 4.283265 5.339096 2.556373 4.922457 1.547857 3.669148 0.000000 3.117543 5.980234 5.448436 3.656366 6.619834 2.569593 2.464054 5.012383 3.758853 2.554105 5.032571 1.367593 5.914144 2.576715 5.954136 0.000000 3.211578 4.530648 4.224709 4.564987 6.769895 1.394522 1.378427 3.622659 4.997382 3.962209 5.766465 2.574086 6.593683 3.245548 6.325068 1.461308 0.000000 5.219304 9.836258 7.946752 5.234415 1.474301 7.664677 9.403848 8.726634 6.404593 7.552398 4.080066 7.080053 3.227273 5.656021 2.467239 8.070135 8.243287 0.000000 3.584242 7.389524 5.542012 4.644273 1.477410 5.528503 7.377119 6.309898 6.013695 6.716952 4.045022 5.801876 3.749255 4.427655 2.483551 6.477996 6.306305 2.461225 0.000000 4.184167 2.324311 2.359621 6.157286 7.177912 1.405573 2.278062 1.429879 6.886431 6.069804 7.082328 4.592417 7.715009 4.777901 7.029993 3.665890 2.233102 8.580537 6.277562 0.000000 2.929309 4.424377 2.847330 4.480820 5.269102 1.474738 3.709043 3.139543 5.230329 4.808750 5.329788 3.453699 5.589961 3.328381 4.800070 3.176283 2.562089 6.657156 4.603187 2.583796 0.000000 4.758785 2.870339 3.692543 6.565872 8.134324 2.263900 1.374063 2.544656 7.143529 6.110047 7.607875 4.731631 8.446587 5.186684 7.966860 3.590892 2.198567 9.570341 7.342418 1.409692 3.701698 0.000000 4.231555 9.569446 8.203497 2.138760 5.345965 5.953208 6.752411 8.360107 1.108112 2.218438 2.977536 3.088066 3.197661 3.077823 4.120044 4.328808 5.543642 6.358653 6.152967 7.339546 5.400800 7.724787 0.000000 4.364389 10.039559 8.934722 2.127537 5.778749 6.505789 6.864013 8.920232 1.105833 2.227464 2.794852 3.299959 3.671594 3.220726 4.883811 4.584487 5.852599 6.761896 6.647740 7.791511 6.267137 7.948047 1.786974 0.000000 2.550828 8.516150 7.149094 2.096407 2.593820 5.647982 6.716180 7.411911 3.451317 4.426333 1.105469 4.042888 2.162527 2.615764 2.620677 5.168662 5.653553 3.690289 3.366586 6.713761 5.172380 7.270807 3.967049 3.703655 0.000000 3.836178 9.956271 8.644876 2.096713 3.904879 6.776727 7.563960 8.831864 2.744318 4.067303 1.107586 4.330039 2.198941 3.297873 3.492213 5.643949 6.502945 4.676432 4.984421 7.961959 6.342162 8.360151 3.228770 2.501413 1.798293 0.000000 4.514425 8.706160 7.799817 3.264290 6.977127 5.117543 5.260951 7.630962 2.220398 1.102852 4.646286 2.195883 5.279986 3.311886 5.883648 2.866606 4.290984 8.221251 7.399388 6.391348 5.060193 6.432572 2.398561 2.885061 5.353075 4.936802 0.000000 4.235701 8.814482 8.158361 3.018400 7.000442 5.371815 5.071437 7.835548 2.199078 1.106117 4.310685 2.169761 5.395215 3.088094 6.180405 2.939167 4.331343 8.251113 7.445614 6.515450 5.613940 6.334152 3.033041 2.377391 4.866344 4.350398 1.779994 0.000000 4.726794 10.491240 8.762954 3.431621 2.691921 7.496495 8.854403 9.284733 4.157104 5.595460 2.171095 5.679749 1.106946 4.480850 2.181175 6.948773 7.624152 2.915112 4.130091 8.699771 6.623768 9.429179 4.027830 4.257792 2.618110 2.391014 6.221247 6.212148 0.000000 4.368692 9.986346 8.246960 2.693240 3.450274 6.699107 8.052843 8.725344 3.008526 4.400195 2.200627 4.646954 1.108924 3.775283 2.194778 5.910973 6.746182 4.103482 4.616243 8.025015 5.770217 8.732403 2.531438 3.383856 3.077653 2.672358 4.803906 5.194174 1.777459 0.000000 4.565508 9.239890 7.197389 4.129319 2.163395 6.530747 8.392343 7.988008 4.960489 6.036311 3.515532 5.705438 2.194640 4.592581 1.118383 6.698325 7.068504 2.618775 3.046949 7.681353 5.296670 8.704997 4.565973 5.577942 3.709181 4.357932 6.426673 6.952521 2.601336 2.446996 0.000000 2.838059 7.703116 5.818335 2.886014 2.107964 4.822830 6.623493 6.445551 3.953321 4.737276 2.719511 4.116742 2.172976 2.958415 1.105741 5.022942 5.316457 3.367351 2.503642 6.001666 3.708382 6.959395 3.842264 4.749672 2.758734 3.794706 5.236675 5.643650 3.083586 2.591964 1.785746 0.000000 4.184581 6.525692 6.231392 4.419275 7.652876 3.373044 2.657435 5.674159 4.196218 2.739955 5.854897 2.110510 6.753021 3.524900 6.911076 1.098821 2.127022 9.087949 7.564058 4.285143 4.082426 3.933628 4.732556 4.915714 6.090665 6.350058 2.767199 2.887369 7.777544 6.635639 7.614276 6.000252 0.000000 5.874017 10.048060 8.021037 5.946746 2.175344 8.010498 9.912978 8.929916 7.044666 8.163247 4.916738 7.665660 3.847018 6.311153 2.845372 8.597987 8.715638 1.120375 2.810739 8.906874 6.865507 10.001737 6.857406 7.490392 4.628542 5.583082 8.728046 8.952212 3.605511 4.533768 2.563359 3.671649 9.614651 0.000000 5.615369 9.976398 8.198927 5.879535 2.119696 8.090800 9.756561 8.951813 7.140121 8.239762 4.679473 7.684256 4.095842 6.206938 3.412306 8.621540 8.688435 1.104835 2.692947 8.881665 7.196395 9.843902 7.217985 7.438621 4.081112 5.189473 8.990094 8.857480 3.717074 5.061542 3.690921 4.202625 9.664802 1.799830 0.000000 5.634245 10.692048 8.830142 5.184259 2.128086 8.272705 9.899780 9.552310 6.202929 7.502427 3.886610 7.248893 2.917617 5.862221 2.683454 8.361706 8.710890 1.105063 3.415312 9.283067 7.286098 10.197974 6.106438 6.412065 3.705757 4.267298 8.162257 8.156047 2.261648 3.720777 2.779356 3.744025 9.323437 1.797422 1.783726 0.000000 4.296216 7.365361 5.327741 5.358694 2.182956 5.726910 7.770389 6.279932 6.631097 7.287867 4.871497 6.345846 4.326382 5.092834 2.850112 6.928298 6.673404 2.835415 1.119213 6.427479 4.623693 7.624962 6.623711 7.356583 4.338731 5.858525 7.847460 8.111532 4.732425 5.033069 3.031904 2.788511 8.000293 2.728884 3.170863 3.852715 0.000000 2.613238 6.478574 4.735521 4.081677 2.113105 4.476289 6.278350 5.376024 5.473520 5.969559 3.790617 4.910774 3.830287 3.593004 2.711672 5.478388 5.232297 3.399536 1.103472 5.233815 3.671848 6.257669 5.727856 6.180715 3.084000 4.792845 6.670667 6.671449 4.435277 4.637393 3.467932 2.314011 6.573767 3.834757 3.658656 4.222427 1.810454 0.000000 4.183444 7.614578 5.929920 5.389436 2.118439 6.146617 7.868781 6.656603 6.817170 7.513752 4.670253 6.562833 4.523690 5.149856 3.423979 7.193955 6.921776 2.669538 1.105210 6.726264 5.386194 7.742254 7.056096 7.359727 3.818687 5.488504 8.274580 8.147880 4.727751 5.488840 3.993449 3.559553 8.288603 3.105300 2.425155 3.667507 1.795948 1.784152 0.000000 3.983745 4.194692 2.400831 5.471980 5.868979 2.115367 4.303954 2.947106 6.158850 5.731239 6.267062 4.447327 6.345969 4.391318 5.399760 4.058305 3.332530 7.165246 5.081974 2.797596 1.098995 4.051896 6.202522 7.225783 6.120144 7.309733 5.843880 6.575401 7.362805 6.469766 5.717126 4.327585 4.836151 7.216477 7.716806 7.861146 4.866587 4.268232 5.860930 0.000000 2.889230 5.423594 3.922382 3.845522 5.206847 2.094187 3.973390 4.163341 4.379644 3.966864 4.837144 2.792947 5.045912 2.857956 4.454602 2.736591 2.656852 6.592015 4.840563 3.414309 1.100697 4.302337 4.440676 5.458369 4.904796 5.812463 4.105065 4.874934 6.130164 5.049265 4.908749 3.355945 3.590401 6.815592 7.259452 7.078232 4.907419 3.980459 5.745614 1.807002 0.000000 2.405915 4.661410 2.894206 4.216477 4.335369 2.120717 4.292909 3.389185 5.228595 5.080468 4.796581 3.726553 5.020869 3.135046 4.089187 3.738408 3.178848 5.714643 3.551345 3.049036 1.099474 4.214761 5.445161 6.203826 4.472685 5.848777 5.509776 5.869958 5.979309 5.384684 4.662451 3.063912 4.763508 5.957136 6.179970 6.413110 3.633560 2.600808 4.293957 1.796212 1.792014 0.000000 5.727814 2.770767 4.223885 7.575555 9.067133 3.320256 2.166400 2.945593 8.151647 7.077472 8.590505 5.739828 9.473035 6.200518 8.981716 4.571520 3.240825 10.483087 8.207979 2.240261 4.722721 1.086361 8.769334 8.912894 8.200611 9.310480 7.397354 7.209720 10.434051 9.790959 9.731807 7.990096 4.788049 10.921709 10.690183 11.140179 8.487373 7.134567 8.518428 4.971502 5.371124 5.191735 0.000000 C14H21N5O3 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 0 286.1814999999998 AuxInfo=1/0/N:18,19,21,13,10,15,11,9,16,22,12,17,20,14,7,5,6,4,8,1,2,3/E:(1,2)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1/rA:43O1O1O1NNNN2NCCCC3CC3CC3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;s4;s9;s4;s10;s11;s1s4s12;s5s13;s12;s6s7s16;s5;s5;s6s8;s6;s7s20;s9;s9;s11;s11;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3823196 0.1684975 0.1235052 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= 15225 NPrTT= 77553 LenC2= 13108 LenP2D= 41023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.20D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1043.53956477236 -1043.47757605701 0.061988715356 -1041.43764769600 2.039928361001 -1043.55755083998 -2.119903143978 -1042.33830253589 1.219248304096 -1043.98792931575 -1.649626779868 -1043.93968150808 0.048247807674 -1042.51917489137 1.420506616712 -1042.51912161331 0.000053278060 -1038.39926525570 4.119856357605 -1042.94082578388 -4.541560528176 -1033.79995496511 9.140870818769 -1043.61853522292 -9.818580257814 -1043.92090952258 -0.302374299660 -1043.99698481522 -0.076075292632 -1044.04498426739 -0.047999452173 -1044.06843987461 -0.023455607221 -1044.07488451744 -0.006444642832 -1044.07561768696 -0.000733169512 -1044.07568035902 -0.000062672067 -1044.07568508086 -0.000004721837 -1044.07568999320 -0.000004912337 -1044.07569115990 -0.000001166699 -1044.07569169340 -0.000000533502 -1044.07569175842 -0.000000065025 -1044.07569176731 -0.000000008887 -1044.07569176814 -0.000000000830 -1044.07569176820 -0.000000000063 -1044.07569176838 -0.000000000173 -1044.07569177 29 1.039272278929e+03 -6.123574789671e+03 2.196141828483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.57D+02 1.32D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 7.63D+02 1.04D+01. 129 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.89D+00 1.33D-01. 129 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D-03 2.53D-03. 82 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.67D-07 4.67D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.38D-11 9.12D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.78D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 611 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.879 -39.336 238.039 -15.734 -3.229 131.366 564.257 -106.752 494.949 -63.404 -23.936 248.666 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6590.200S 2017-07-23T18:28:39.000+02:00 -18.78927 -18.78834 -18.74423 -14.20848 -14.09228 -14.04885 -14.01035 -13.98703 -10.01144 -9.99527 -9.99216 -9.96278 -9.95027 -9.94841 -9.94224 -9.94134 -9.93832 -9.93642 -9.92214 -9.91064 -9.90698 -9.90103 -1.09921 -0.96804 -0.95737 -0.94123 -0.88263 -0.83967 -0.83259 -0.77660 -0.75653 -0.71872 -0.69430 -0.67094 -0.66493 -0.64006 -0.63302 -0.61087 -0.58099 -0.56428 -0.54970 -0.52629 -0.51242 -0.49829 -0.48347 -0.47165 -0.47072 -0.45791 -0.44983 -0.43910 -0.43044 -0.42760 -0.41883 -0.41622 -0.40865 -0.40598 -0.39519 -0.38819 -0.38293 -0.37600 -0.36927 -0.36715 -0.36000 -0.35410 -0.35099 -0.34578 -0.33843 -0.33213 -0.32224 -0.31551 -0.30555 -0.29776 -0.27408 -0.26297 -0.25660 -0.25254 -0.23621 -0.22698 -0.22661 -0.22038 -0.21176 -0.15789 -0.13048 -0.09651 -0.02113 0.00684 0.02200 0.05177 0.05697 0.05942 0.06535 0.07555 0.08392 0.08820 0.09039 0.09418 0.10445 0.11100 0.11198 0.11674 0.12049 0.12121 0.13154 0.13505 0.13753 0.14402 0.14541 0.15401 0.15468 0.15835 0.16281 0.16978 0.17488 0.18065 0.18308 0.18547 0.19024 0.19823 0.21081 0.21537 0.21782 0.22216 0.22538 0.23188 0.23770 0.24016 0.24905 0.25011 0.26440 0.26758 0.27360 0.27628 0.27901 0.28992 0.29227 0.29540 0.30583 0.30994 0.31597 0.32018 0.32203 0.33032 0.33340 0.34118 0.35126 0.35134 0.35852 0.36755 0.37492 0.38054 0.38230 0.38961 0.39663 0.39991 0.40865 0.41346 0.42535 0.42873 0.43354 0.43914 0.45915 0.45957 0.47400 0.48085 0.49224 0.50755 0.51764 0.53630 0.54457 0.55336 0.55540 0.56898 0.57358 0.58687 0.59534 0.60117 0.61970 0.63350 0.64241 0.66317 0.66677 0.67659 0.70710 0.71457 0.73512 0.74873 0.76230 0.76411 0.79692 0.81372 0.83319 0.83889 0.84758 0.85693 0.87238 0.87802 0.89836 0.90606 0.91422 0.91812 0.92701 0.94170 0.94922 0.96054 0.96435 0.98267 1.00344 1.00543 1.02027 1.04152 1.04239 1.05334 1.06751 1.07983 1.09814 1.09908 1.10488 1.13038 1.14037 1.14981 1.16354 1.18474 1.20289 1.22079 1.23305 1.25741 1.27478 1.28657 1.32372 1.33239 1.34788 1.38479 1.41735 1.43355 1.46844 1.51781 1.53236 1.56868 1.74049 1.78032 22.31429 22.39639 22.48566 22.51416 22.53777 22.54534 22.55274 22.58324 22.60738 22.60741 22.61947 22.63662 22.66082 22.72027 31.33918 31.45366 31.50078 31.51943 31.53555 41.46099 41.55734 41.59075 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 O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.273970 -0.213944 -0.229066 -0.149144 -0.095393 -0.162022 -0.090302 0.043232 -0.370951 -0.558782 -0.373734 0.266249 -0.376137 0.097178 -0.353225 -0.353074 0.228170 -0.618441 -0.632792 0.302938 -0.622381 -0.358382 0.232603 0.230996 0.276828 0.214032 0.246814 0.257435 0.209269 0.197891 0.195380 0.220299 0.245597 0.190619 0.228742 0.216423 0.186138 0.266409 0.218920 0.257503 0.221982 0.290791 0.289300 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 O O O N N N N N C C C C C C C C C C C C C C -0.273970 -0.213944 -0.229066 -0.149144 -0.095393 -0.162022 -0.090302 0.043232 0.092647 -0.054533 0.117126 0.266249 0.031023 0.097178 0.062454 -0.107477 0.228170 0.017344 0.038675 0.302938 0.147896 -0.069082 0.00000 -3.02633179e+00 2.11471069e+00 1.27782180e+00 2.93878786e+02 -3.93357510e+01 2.38038581e+02 -1.57343160e+01 -3.22935500e+00 1.31366213e+02 -13.7049 -5.1016 0.0004 0.0007 0.0008 2.5690 17.1504 24.5080 25.9721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8837 24.1772 25.4226 53.0579 53.9004 57.5498 68.4129 80.8051 109.2036 117.6022 135.2359 160.1593 172.6587 207.6690 212.3815 228.1099 237.0310 243.4333 258.7865 277.3017 306.3329 317.0447 328.2521 358.4362 378.9950 397.3996 404.7256 415.7264 443.1774 472.9716 500.2348 558.9382 589.6358 595.3239 650.5974 676.5981 690.1463 694.4331 709.6768 742.4080 743.8565 747.4952 800.7752 825.2908 842.1009 871.2369 873.5433 885.0947 926.4534 948.1934 959.2290 997.1897 1032.3665 1040.0579 1048.6479 1065.8282 1079.6130 1092.2194 1102.9320 1112.9981 1125.5754 1129.2432 1137.6487 1147.8873 1163.5999 1183.2284 1189.2967 1204.9516 1217.2586 1243.4239 1253.2682 1266.9691 1272.9306 1289.0125 1293.0991 1312.2451 1318.3356 1336.0476 1336.7665 1341.0144 1354.8142 1362.4573 1393.0026 1399.9659 1419.3240 1425.8759 1439.7441 1452.7690 1454.4290 1455.0270 1457.8527 1462.3652 1464.1195 1469.5617 1475.6562 1476.3209 1478.7119 1481.8387 1485.9293 1499.4910 1606.0971 1672.2960 2848.9098 2859.9842 2877.2352 2971.2741 2979.3084 2989.1672 3002.4105 3018.1173 3024.7428 3026.4657 3028.8974 3029.8613 3047.8392 3061.4865 3072.3467 3074.4345 3085.2930 3107.1164 3129.5503 3140.2536 3252.7725 3.6827 5.3221 4.7774 3.7521 4.6855 5.4854 4.5336 2.8165 2.7980 3.8744 3.0331 1.4761 3.5724 1.1423 4.4701 2.9524 2.1306 2.3265 3.5789 2.0174 4.8434 2.7143 3.4080 3.3268 3.5345 2.7552 2.0430 2.7917 4.1710 2.6155 4.2951 4.0071 4.5488 4.0319 5.4294 6.0056 7.8640 6.2036 4.1083 6.5988 3.9018 5.7319 4.7749 1.7629 1.8284 1.4071 2.5517 1.5154 3.4268 1.9182 2.9186 2.5147 2.0406 1.5198 1.7224 2.1472 2.9692 1.3014 3.1601 2.5400 1.3692 1.6030 1.4456 2.1578 1.5544 1.3205 2.5997 1.3253 4.0670 1.5862 2.7902 1.5308 2.2593 2.5937 2.0883 1.4845 6.2331 4.6609 1.5276 1.4207 1.7116 1.3308 2.5429 2.1538 1.1412 2.5643 1.1535 1.1127 1.6307 1.1212 1.6400 1.1014 1.0615 1.0864 1.3406 1.0961 1.7727 1.0626 1.0630 1.1003 8.2046 9.4582 1.0571 1.0603 1.0666 1.0623 1.0604 1.0632 1.0669 1.0718 1.0740 1.0328 1.0932 1.0973 1.0957 1.1012 1.1005 1.1005 1.1006 1.0878 1.1020 1.1030 1.0994 0.0006 0.0018 0.0018 0.0062 0.0080 0.0107 0.0125 0.0108 0.0197 0.0316 0.0327 0.0223 0.0627 0.0290 0.1188 0.0905 0.0705 0.0812 0.1412 0.0914 0.2678 0.1607 0.2164 0.2518 0.2991 0.2564 0.1972 0.2843 0.4827 0.3447 0.6332 0.7376 0.9318 0.8419 1.3540 1.6198 2.2069 1.7626 1.2191 2.1429 1.2720 1.8870 1.8040 0.7074 0.7639 0.6293 1.1472 0.6994 1.7329 1.0161 1.5822 1.4733 1.2813 0.9686 1.1160 1.4372 2.0390 0.9147 2.2649 1.8538 1.0220 1.2044 1.1023 1.6752 1.2400 1.0893 2.1665 1.1337 3.5505 1.4449 2.5821 1.4477 2.1569 2.5391 2.0573 1.5061 6.3827 4.9019 1.6083 1.5053 1.8510 1.4555 2.9073 2.4870 1.3545 3.0717 1.4088 1.3836 2.0324 1.3985 2.0536 1.3878 1.3406 1.3824 1.7199 1.4076 2.2838 1.3748 1.3828 1.4577 12.4696 15.5843 5.0552 5.1097 5.2025 5.5255 5.5458 5.5971 5.6664 5.7524 5.7895 5.5734 5.9090 5.9349 5.9970 6.0810 6.1203 6.1288 6.1724 6.1876 6.3591 6.4083 6.8533 0.5896 0.5442 0.3764 0.4978 0.0059 2.1952 1.0812 1.3228 0.1705 3.5348 3.0244 2.5732 7.3469 0.7510 2.9818 1.2292 2.0151 0.7670 0.4522 6.2928 5.8724 6.2782 6.8640 3.5475 7.9382 3.6263 3.4024 4.4562 0.3095 1.1055 3.3232 9.1019 5.2501 0.4831 3.3561 5.0165 10.6428 4.5411 9.3610 1.3542 21.3730 7.2867 6.4187 2.6142 8.8974 14.6398 7.7916 35.7539 2.7883 11.7429 3.7532 13.8812 21.3957 11.0890 15.2436 20.9469 13.6466 4.9849 46.0514 3.6935 0.1100 14.6487 12.6280 5.1780 12.9600 12.2433 240.8435 18.7215 37.8058 8.2505 234.0995 7.3658 21.0260 50.6393 2.3008 23.1916 68.0411 93.6195 54.2897 13.1470 74.1433 5.8885 41.0281 35.3498 2.8393 21.3924 6.3175 20.6518 102.5091 15.1584 54.0368 16.9110 17.9306 9.6401 9.9716 12.2819 6.1500 20.4847 7.2291 5.7923 133.7209 2.9548 98.8973 80.0749 197.4243 49.6600 38.0051 80.8513 11.9698 41.2552 31.4169 15.8990 5.6041 33.2993 73.3500 6.0371 17.4104 28.8445 29.1072 5.3190 5.0260 4.2461 1.8018 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.01 0.08 0.06 -0.05 0.07 -0.03 -0.11 0.00 -0.02 -0.05 -0.04 0.01 0.07 0.03 -0.02 -0.01 0.01 0.04 0.07 0.07 0.01 -0.06 -0.02 -0.02 -0.05 -0.01 -0.04 0.05 0.02 -0.01 -0.11 -0.01 -0.04 0.04 -0.09 0.06 -0.14 0.00 -0.03 0.00 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