Gaussian 09 GINC-KIMIK2027 CBGUSER 000264764 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2034999999998 0 1 AuxInfo=1/0/N:23,21,22,18,10,11,14,15,17,19,16,20,13,9,8,12,6,7,5,3,4,1,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:42OONNN2N2N2C3C3CCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s1s10;s2s11;s4s5;s13;s13;s6s7;s17;s18;s20s21;s20;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27615.inp" -scrdir="/scratch/" chk=000264764.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 14 14 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 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 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 2 2 2 2 2 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 14 41 15 42 8 10 11 12 13 16 9 16 8 19 12 19 9 12 14 24 25 15 26 27 17 18 28 29 30 31 32 20 33 21 34 35 22 23 22 36 37 38 39 40 1.4479 0.9749 1.4344 0.9811 1.3688 1.4829 1.4878 1.4067 1.4373 1.4403 1.4062 1.3331 1.3913 1.364 1.3714 1.3614 1.4347 1.4423 1.5317 1.1162 1.1251 1.5351 1.1177 1.1203 1.4054 1.4037 1.1044 1.1046 1.1081 1.1054 1.0814 1.4029 1.0869 1.3964 1.0935 1.1041 1.4041 1.4938 1.3965 1.091 1.0877 1.1004 1.0981 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 8 8 10 12 12 13 9 8 12 3 3 6 5 5 8 3 3 3 14 14 24 3 3 3 15 15 26 4 4 7 4 4 17 1 1 1 10 10 28 2 2 2 11 11 30 4 4 5 13 13 20 13 13 21 6 6 7 17 17 22 18 18 22 20 20 21 20 20 20 38 38 39 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 41 42 10 11 11 13 16 16 16 19 19 6 9 9 8 12 12 14 24 25 24 25 25 15 26 27 26 27 27 7 9 9 17 18 18 10 28 29 28 29 29 11 30 31 30 31 31 5 32 32 20 33 33 21 34 34 7 35 35 22 23 23 22 36 36 21 37 37 38 39 40 39 40 40 110.0829 110.7094 122.7259 121.6298 115.1631 128.4121 105.6448 125.9387 106.3681 119.553 113.4002 117.6557 124.837 117.4999 132.8289 109.6567 117.5103 111.9136 110.584 107.9864 110.2602 109.6207 106.2889 111.3512 110.4827 107.8777 109.7085 110.4404 106.8679 129.5484 106.0267 124.4211 118.6817 120.3076 121.0077 104.9276 109.1941 108.7359 112.7368 111.2237 109.8343 111.9362 102.8217 108.6662 112.6694 110.914 109.4898 112.2964 121.5064 126.1914 119.3776 121.0721 119.5407 118.8298 120.9536 120.2092 127.5971 115.806 116.5969 119.8331 119.4853 120.6804 120.9095 119.2942 119.7963 120.0387 120.1056 119.8549 111.0979 112.8097 111.5788 106.9116 107.18 106.9484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 42 42 42 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 16 16 12 12 16 16 12 12 13 13 16 16 9 9 19 19 8 8 19 19 12 12 3 3 6 6 5 5 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 23 23 17 17 17 22 22 22 18 18 36 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 14 14 14 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 9 9 16 16 8 8 19 19 12 12 19 19 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 22 10 28 29 11 30 31 6 9 6 9 14 24 25 14 24 25 15 26 27 15 26 27 7 9 7 9 17 18 17 18 5 32 5 32 8 12 4 32 3 9 7 35 4 9 6 35 5 12 5 12 4 7 4 7 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 20 33 20 33 21 34 21 34 22 23 22 23 22 36 22 36 21 37 21 37 38 39 40 38 39 40 20 37 20 37 -179.0412 -57.9535 61.8781 52.5923 173.7758 -70.2444 178.6398 -0.3405 -9.7071 171.3126 88.3124 -35.0396 -150.9478 -83.8387 152.8093 36.9011 114.4342 -7.7434 -124.2277 -73.3202 164.5022 48.0178 -2.0969 178.5998 178.6374 -0.666 -154.9943 25.628 24.1324 -155.2453 0.2342 -178.9414 -179.0552 1.7692 -179.9714 -0.7475 0.3177 179.4468 -177.6404 1.4161 -0.5117 179.5413 -179.1787 0.0096 -0.2332 179.7135 -3.4187 177.4054 177.5996 -1.5763 0.8916 -178.4572 -179.7501 0.901 79.4765 -39.2508 -163.1271 -156.9889 84.2838 -39.5924 -40.3096 -159.0369 77.0869 76.0329 -39.2751 -162.4152 -161.3432 83.3489 -39.7912 -43.7985 -159.1065 77.7534 -178.7685 2.3658 0.6046 -178.2611 179.0193 -1.9702 -0.3437 178.6668 -0.2988 -179.8954 178.5845 -1.0121 -0.2249 179.797 -179.2429 0.7789 -0.2582 -179.9217 179.3336 -0.33 64.0705 -175.8956 -55.4708 -115.5226 4.5113 124.9361 0.5262 -179.8094 -179.4958 0.1686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 12794 LenP2D= 40117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.02D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00397 0.00499 0.00844 0.00854 0.01062 0.01199 0.01266 0.01325 0.01533 0.01557 0.01631 0.01657 0.01721 0.01790 0.01833 0.01882 0.01935 0.02030 0.02041 0.02051 0.02061 0.02083 0.02093 0.02115 0.02135 0.02144 0.02208 0.03222 0.04206 0.05106 0.05219 0.05412 0.05767 0.05846 0.06102 0.07195 0.07238 0.07255 0.09557 0.09699 0.11323 0.11626 0.12943 0.13608 0.14121 0.14379 0.15278 0.15924 0.15989 0.15995 0.15999 0.16000 0.16000 0.16004 0.16023 0.16482 0.16692 0.21996 0.22101 0.22762 0.23052 0.23471 0.23484 0.23858 0.24585 0.24953 0.24987 0.24992 0.24997 0.25079 0.26129 0.27571 0.28201 0.29850 0.31263 0.31728 0.31866 0.31947 0.32767 0.32806 0.33058 0.33087 0.33187 0.33209 0.33271 0.33635 0.33738 0.33868 0.34068 0.34416 0.34537 0.34706 0.35035 0.35135 0.35831 0.36733 0.38424 0.38865 0.39548 0.39960 0.40725 0.41321 0.41592 0.42536 0.43920 0.44968 0.44997 0.45515 0.46037 0.46056 0.49703 0.50105 0.50536 0.51715 0.52052 0.52570 0.55564 0.62121 0.67757 RFO step: Lambda=-5.75130560D-06. 1 2 3 0.00271118 0.00001062 0.00000000 0.00000840 0.00000063 0.00000063 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 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 2.80819 1.86648 2.76746 1.89734 2.60574 2.80369 2.81107 2.66673 2.71920 2.65987 2.67247 2.52923 2.61725 2.56809 2.57991 2.58058 2.72525 2.69997 2.90001 2.08294 2.08872 2.91475 2.08272 2.09102 2.67481 2.67686 2.09371 2.09490 2.08819 2.10311 2.05255 2.67602 2.07197 2.66293 2.06334 2.06824 2.67792 2.87108 2.67067 2.06994 2.07131 2.09082 2.08473 2.08981 1.93585 1.90731 2.12494 2.08965 2.06856 2.23896 1.84764 2.19654 1.83234 2.09627 1.94552 2.05298 2.19179 2.03842 2.32365 1.91953 2.04001 1.99655 1.89229 1.90218 1.87445 1.89797 1.89833 2.00584 1.85570 1.89471 1.90405 1.90355 1.89720 2.22836 1.84582 2.20899 2.08236 2.10038 2.10041 1.90562 1.92021 1.90837 1.93376 1.88711 1.90833 2.00507 1.86350 1.91429 1.92661 1.86656 1.88509 1.97933 2.12992 2.17323 2.10914 2.09797 2.07578 2.07335 2.08997 2.11948 2.23711 2.02109 2.02499 2.06902 2.09886 2.11515 2.11160 2.08003 2.09155 2.10252 2.08581 2.09480 1.94119 1.94249 1.94596 1.87886 1.87028 1.88172 3.04483 -1.11265 0.98341 0.44215 2.58436 -1.66048 3.11841 -0.02326 -0.01389 3.12763 2.03191 -0.05912 -2.12281 -1.11887 3.07329 1.00959 2.08961 -0.01868 -2.05710 -1.04299 3.13191 1.09349 -0.02025 3.11694 3.13173 -0.01426 -2.70092 0.44909 0.42834 -2.70484 0.00989 -3.09306 -3.12164 0.05859 3.13192 -0.00854 -0.00090 3.10094 -3.13764 0.00403 0.00015 -3.14115 3.12953 -0.00679 0.00091 -3.14098 -0.00760 3.13280 3.13392 -0.00887 0.01447 -3.13145 -3.12619 0.01107 1.29744 -0.82006 -2.91104 -2.88476 1.28092 -0.81006 -0.83332 -2.95082 1.24138 1.16328 -0.94466 -2.99121 -3.03833 1.13692 -0.90963 -0.96843 -3.07637 1.16027 -3.10611 0.06228 0.02707 -3.08773 3.11589 -0.05502 -0.01721 3.09508 -0.01499 -3.13785 3.10014 -0.02272 -0.00413 3.14038 -3.11589 0.02861 -0.00637 -3.13760 3.11631 -0.01492 1.10782 -3.08041 -0.97860 -2.01454 0.08041 2.18223 0.01604 -3.13596 -3.12848 0.00270 0.00015 -0.00020 0.00054 -0.00057 -0.00019 -0.00001 -0.00007 0.00000 0.00001 0.00002 0.00002 0.00007 -0.00013 -0.00014 -0.00013 0.00003 -0.00015 -0.00021 0.00002 0.00005 0.00001 0.00005 -0.00010 -0.00002 0.00021 0.00001 -0.00003 0.00011 -0.00001 -0.00008 0.00000 0.00015 -0.00007 0.00009 0.00001 -0.00003 0.00010 0.00016 0.00020 0.00003 -0.00003 0.00001 -0.00004 -0.00001 -0.00013 0.00028 -0.00018 0.00040 -0.00022 -0.00024 0.00001 0.00023 -0.00016 -0.00003 -0.00010 0.00039 -0.00043 0.00004 -0.00015 0.00019 -0.00004 -0.00004 -0.00005 0.00001 -0.00002 0.00007 0.00004 -0.00019 0.00003 -0.00001 0.00010 0.00009 -0.00001 -0.00004 -0.00007 0.00010 0.00016 -0.00019 0.00003 0.00061 -0.00024 -0.00010 -0.00020 -0.00018 0.00011 0.00011 -0.00022 0.00015 0.00012 -0.00017 0.00001 0.00003 0.00013 -0.00016 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00008 0.00003 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0.00131 0.00052 -0.00239 0.00046 -0.00254 0.00031 0.00012 -0.00208 0.00276 -0.00013 -0.00210 -0.00091 -0.00070 0.00062 -0.00014 -0.00103 0.00163 0.00030 0.00034 0.00266 -0.00095 0.00136 0.00069 0.00142 -0.00111 -0.00038 -0.00165 -0.00100 -0.00092 -0.00189 -0.00124 -0.00116 -0.00115 -0.00050 -0.00042 0.00184 0.00250 0.00247 0.00243 0.00309 0.00305 0.00378 0.00444 0.00441 -0.00058 -0.00044 0.00021 0.00035 0.00047 0.00074 -0.00033 -0.00006 0.00016 0.00005 0.00002 -0.00009 0.00009 0.00003 -0.00018 -0.00024 -0.00041 -0.00030 -0.00029 -0.00019 -0.00036 -0.00038 -0.00036 -0.00047 -0.00049 -0.00047 0.00029 0.00018 0.00034 0.00024 0.00048 -0.00041 0.00112 -0.00097 -0.00026 0.00009 0.00002 0.00012 0.00000 0.00001 0.00015 0.00018 -0.00032 -0.00026 -0.00022 0.00000 -0.00011 -0.00043 -0.00058 0.00024 0.00008 0.00021 -0.00018 -0.00028 0.00038 0.00000 -0.00013 0.00035 0.00008 -0.00028 -0.00001 0.00026 -0.00022 0.00009 0.00002 -0.00007 0.00015 0.00045 0.00033 0.00005 -0.00012 -0.00006 -0.00018 -0.00010 -0.00016 0.00152 -0.00010 0.00088 -0.00081 -0.00071 0.00004 0.00067 -0.00037 -0.00004 -0.00034 0.00074 -0.00080 0.00005 -0.00024 0.00040 -0.00016 -0.00078 -0.00047 0.00055 0.00110 -0.00077 0.00043 -0.00072 -0.00028 -0.00059 0.00193 -0.00084 0.00060 -0.00019 -0.00016 0.00035 0.00049 -0.00061 0.00012 0.00108 -0.00070 0.00026 -0.00070 -0.00046 0.00053 -0.00006 -0.00063 0.00068 0.00040 -0.00041 0.00005 0.00008 0.00071 -0.00090 -0.00013 0.00008 0.00005 -0.00003 -0.00018 0.00022 0.00014 -0.00011 -0.00002 0.00003 0.00003 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00010 -0.00008 0.00008 0.00051 0.00017 -0.00032 -0.00013 -0.00035 -0.01253 -0.01315 -0.01276 -0.00328 -0.00328 -0.00322 -0.00112 -0.00238 0.00259 0.00133 0.00356 0.00299 0.00244 -0.00010 -0.00066 -0.00122 -0.00512 -0.00690 -0.00717 -0.00153 -0.00332 -0.00358 0.00038 0.00120 0.00025 0.00107 0.00118 0.00033 0.00133 0.00048 -0.00258 0.00045 -0.00270 0.00034 0.00005 -0.00211 0.00290 -0.00017 -0.00204 -0.00088 -0.00075 0.00073 -0.00009 -0.00108 0.00169 0.00020 0.00032 0.00260 -0.00093 0.00135 0.00061 0.00142 -0.00116 -0.00035 -0.00148 -0.00087 -0.00082 -0.00178 -0.00117 -0.00112 -0.00108 -0.00048 -0.00042 0.00202 0.00259 0.00255 0.00258 0.00315 0.00311 0.00394 0.00451 0.00447 -0.00060 -0.00042 0.00025 0.00043 0.00048 0.00075 -0.00038 -0.00011 0.00016 0.00005 -0.00002 -0.00013 0.00011 0.00005 -0.00016 -0.00022 -0.00043 -0.00030 -0.00032 -0.00019 -0.00037 -0.00038 -0.00036 -0.00048 -0.00049 -0.00047 0.00030 0.00018 0.00036 0.00023 2.80867 1.86607 2.76859 1.89636 2.60549 2.80378 2.81109 2.66685 2.71920 2.65988 2.67262 2.52941 2.61693 2.56783 2.57969 2.58059 2.72514 2.69954 2.89943 2.08317 2.08881 2.91496 2.08254 2.09074 2.67520 2.67686 2.09358 2.09525 2.08827 2.10283 2.05254 2.67628 2.07174 2.66302 2.06336 2.06817 2.67807 2.87153 2.67101 2.06999 2.07119 2.09076 2.08455 2.08970 1.93569 1.90883 2.12484 2.09052 2.06775 2.23825 1.84768 2.19721 1.83198 2.09624 1.94519 2.05373 2.19099 2.03847 2.32341 1.91993 2.03985 1.99578 1.89182 1.90273 1.87555 1.89720 1.89875 2.00512 1.85542 1.89412 1.90598 1.90271 1.89781 2.22817 1.84566 2.20935 2.08285 2.09977 2.10053 1.90669 1.91952 1.90863 1.93306 1.88666 1.90886 2.00501 1.86287 1.91497 1.92700 1.86615 1.88514 1.97941 2.13063 2.17233 2.10900 2.09804 2.07583 2.07332 2.08979 2.11970 2.23724 2.02097 2.02497 2.06904 2.09889 2.11510 2.11164 2.08004 2.09150 2.10250 2.08592 2.09473 1.94127 1.94299 1.94612 1.87854 1.87015 1.88137 3.03229 -1.12580 0.97064 0.43887 2.58108 -1.66370 3.11729 -0.02564 -0.01129 3.12896 2.03547 -0.05613 -2.12038 -1.11896 3.07263 1.00838 2.08449 -0.02558 -2.06427 -1.04452 3.12859 1.08991 -0.01987 3.11815 3.13198 -0.01318 -2.69974 0.44942 0.42967 -2.70436 0.00731 -3.09261 -3.12434 0.05893 3.13197 -0.01065 0.00200 3.10076 -3.13968 0.00314 -0.00061 -3.14042 3.12944 -0.00787 0.00259 -3.14078 -0.00727 3.13540 3.13299 -0.00753 0.01508 -3.13003 -3.12735 0.01072 1.29596 -0.82093 -2.91186 -2.88654 1.27975 -0.81118 -0.83440 -2.95130 1.24096 1.16529 -0.94208 -2.98866 -3.03575 1.14007 -0.90652 -0.96449 -3.07186 1.16474 -3.10671 0.06186 0.02732 -3.08730 3.11636 -0.05427 -0.01759 3.09497 -0.01483 -3.13780 3.10012 -0.02285 -0.00402 3.14043 -3.11606 0.02839 -0.00680 -3.13791 3.11599 -0.01512 1.10746 -3.08079 -0.97896 -2.01502 0.07992 2.18176 0.01635 -3.13578 -3.12812 0.00293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000121 0.009680 0.002710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.456292e-06 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 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 23 14 41 15 42 8 10 11 12 13 16 9 16 8 19 12 19 9 12 14 24 25 15 26 27 17 18 28 29 30 31 32 20 33 21 34 35 22 23 22 36 37 38 39 40 1.486 0.9877 1.4645 1.004 1.3789 1.4836 1.4876 1.4112 1.4389 1.4075 1.4142 1.3384 1.385 1.359 1.3652 1.3656 1.4421 1.4288 1.5346 1.1022 1.1053 1.5424 1.1021 1.1065 1.4154 1.4165 1.1079 1.1086 1.105 1.1129 1.0862 1.4161 1.0964 1.4092 1.0919 1.0945 1.4171 1.5193 1.4133 1.0954 1.0961 1.1064 1.1032 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 14 15 8 8 10 12 12 13 9 8 12 3 3 6 5 5 8 3 3 3 14 14 24 3 3 3 15 15 26 4 4 7 4 4 17 1 1 1 10 10 28 2 2 2 11 11 30 4 4 5 13 13 20 13 13 21 6 6 7 17 17 22 18 18 22 20 20 21 20 20 20 38 38 39 1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 41 42 10 11 11 13 16 16 16 19 19 6 9 9 8 12 12 14 24 25 24 25 25 15 26 27 26 27 27 7 9 9 17 18 18 10 28 29 28 29 29 11 30 31 30 31 31 5 32 32 20 33 33 21 34 34 7 35 35 22 23 23 22 36 36 21 37 37 38 39 40 39 40 40 110.9158 109.2811 121.7503 119.7279 118.5197 128.2831 105.8618 125.8522 104.9855 120.1077 111.4703 117.6272 125.5801 116.7927 133.1353 109.9807 116.884 114.3941 108.4204 108.987 107.3979 108.7455 108.7661 114.9263 106.3241 108.5586 109.094 109.0655 108.7018 127.6759 105.7575 126.5661 119.3104 120.3429 120.3449 109.1839 110.02 109.3413 110.7962 108.1235 109.3394 114.882 106.7709 109.6807 110.3864 106.9459 108.0075 113.4072 122.0353 124.5171 120.8446 120.2047 118.9332 118.7943 119.7467 121.4371 128.1767 115.7998 116.0235 118.546 120.2558 121.1892 120.986 119.177 119.8368 120.4657 119.5082 120.0234 111.222 111.2964 111.4952 107.6507 107.1593 107.8143 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 41 41 41 42 42 42 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 13 13 16 16 12 12 16 16 12 12 13 13 16 16 9 9 19 19 8 8 19 19 12 12 3 3 6 6 5 5 8 8 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 18 18 4 4 17 17 13 13 33 33 13 13 34 34 17 17 23 23 17 17 17 22 22 22 18 18 36 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 14 14 14 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 9 9 16 16 8 8 19 19 12 12 19 19 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 22 22 22 10 28 29 11 30 31 6 9 6 9 14 24 25 14 24 25 15 26 27 15 26 27 7 9 7 9 17 18 17 18 5 32 5 32 8 12 4 32 3 9 7 35 4 9 6 35 5 12 5 12 4 7 4 7 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 20 33 20 33 21 34 21 34 22 23 22 23 22 36 22 36 21 37 21 37 38 39 40 38 39 40 20 37 20 174.4559 -63.7501 56.3451 25.3333 148.0732 -95.1385 178.6717 -1.3328 -0.7956 179.1999 116.4201 -3.3871 -121.6281 -64.1063 176.0864 57.8454 119.7257 -1.0703 -117.8632 -59.7587 179.4452 62.6523 -1.1604 178.5877 179.4351 -0.8169 -154.7511 25.7309 24.5422 -154.9757 0.5665 -177.2195 -178.8569 3.3572 179.4458 -0.4892 -0.0513 177.6708 -179.7735 0.2306 0.0086 -179.9747 179.309 -0.3891 0.052 -179.9648 -0.4352 179.4963 179.5603 -0.5083 0.8294 -179.4189 -179.1174 0.6343 74.3379 -46.986 -166.7904 -165.2847 73.3914 -46.413 -47.7458 -169.0697 71.1259 66.6509 -54.1253 -171.3836 -174.0833 65.1405 -52.1177 -55.4868 -176.2629 66.4788 -177.9672 3.5682 1.5508 -176.9138 178.5271 -3.1522 -0.9858 177.3348 -0.8589 -179.7858 177.6249 -1.3019 -0.2364 179.9306 -178.5275 1.6395 -0.3649 -179.7714 178.5515 -0.855 63.4735 -176.4947 -56.0694 -115.4245 4.6073 125.0326 0.9193 -179.6773 -179.2488 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 294.2034999999998 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11.161989 5.193038 2.435441 2.456339 6.768479 1.417096 1.413260 0.000000 11.937976 12.253753 9.631511 5.007955 6.667885 8.979555 6.893585 8.558879 7.180484 9.642454 10.993570 6.309106 3.852445 10.533998 11.799064 5.354488 2.545921 4.376500 8.226278 1.519310 3.855848 2.558594 0.000000 3.386157 4.035803 2.109418 4.293511 2.071558 3.938920 4.943091 2.561523 2.478924 1.102242 3.462961 3.881633 5.707478 2.140454 4.110433 3.385191 6.337610 6.696213 4.842335 7.751275 8.033314 8.494910 8.642475 0.000000 2.597171 2.357858 2.118962 5.803872 3.736407 4.355798 5.970208 3.217397 3.768885 1.105305 2.804836 5.155883 7.220413 2.160317 2.809689 5.036680 7.875785 8.144593 5.521878 9.288352 9.503413 10.015094 10.163980 1.794578 0.000000 4.075867 3.456633 2.085456 6.021167 5.023628 2.171224 4.621680 2.485121 3.926131 3.443004 1.102129 4.715739 7.280254 4.125387 2.169311 6.093184 8.435345 7.574718 3.446049 9.698537 8.944849 9.912714 10.955558 4.194147 3.775142 0.000000 2.456670 2.763131 2.117774 6.679624 5.182027 3.491722 5.791273 3.174321 4.456712 2.834831 1.106517 5.557247 8.046534 2.872587 2.172194 6.416392 9.114372 8.498236 4.812036 10.447633 9.901611 10.789295 11.630701 3.819398 3.201080 1.794751 0.000000 2.136148 4.305570 2.728465 5.776731 3.884689 4.533612 5.955762 3.502403 3.917102 2.188593 3.380131 5.172313 7.141291 1.107943 4.426412 5.062323 7.984018 7.843121 5.575308 9.329696 9.198726 9.864200 10.353556 2.579328 3.083858 4.140266 2.929707 0.000000 2.128010 4.117160 3.452360 6.327989 4.103491 5.639716 6.960420 4.392461 4.584890 2.154622 4.214793 5.963077 7.702051 1.108575 4.746875 5.300732 8.287544 8.648948 6.707237 9.669490 9.970448 10.427764 10.486901 2.359686 2.546728 5.188181 3.959488 1.808306 0.000000 4.245744 2.073564 2.789155 6.785453 5.445463 3.785019 5.888929 3.564669 4.718925 3.423240 2.188056 5.701482 8.079431 4.480026 1.105023 6.586041 8.960056 8.673266 4.959702 10.278141 10.013070 10.745437 11.320641 4.190219 2.959110 2.546560 3.093082 5.078166 5.265593 0.000000 4.010324 2.116856 3.465788 7.957223 6.588166 4.407714 6.798294 4.413666 5.772145 4.184047 2.149024 6.758633 9.274481 4.723913 1.112919 7.794354 10.282688 9.729407 5.663472 11.599502 11.097297 11.959658 12.732425 5.174147 3.888947 2.411927 2.510676 5.178794 5.641507 1.794444 0.000000 7.206946 7.908397 5.360927 2.186967 2.149093 5.600988 4.580467 4.641740 3.238944 5.042888 6.836291 3.286529 2.837765 5.766403 7.695472 1.086162 2.804324 4.173068 5.512946 4.116731 5.132613 5.114007 4.827312 3.988026 5.667302 7.108368 7.303233 5.648319 5.663446 7.473810 8.714835 0.000000 9.239378 9.557017 6.997183 2.689932 3.980435 6.662848 4.966181 6.032050 4.625770 6.922980 8.402278 4.036578 2.183396 7.851905 9.177489 2.711508 1.096437 3.450013 6.175735 2.170209 3.906314 3.426552 2.735025 5.916408 7.434032 8.480521 9.031209 7.753072 7.822016 8.750608 10.152659 2.244284 0.000000 9.111130 9.418013 6.368622 2.701885 4.782019 4.744174 2.368839 5.014556 4.164471 7.129220 7.337190 2.780605 2.175674 7.972282 8.487069 4.058476 3.442565 1.091871 3.609509 3.948813 2.186981 3.451972 5.467764 6.569952 7.922776 6.887759 7.888762 7.484358 8.477151 8.218203 9.131135 4.675497 4.346990 0.000000 7.334506 6.947057 4.447527 4.550274 5.198977 2.083106 2.091445 3.341989 3.813058 5.806285 4.658238 3.252953 5.197870 6.755423 5.653720 5.484321 6.533297 4.868004 1.094463 7.446073 6.018560 7.210639 8.879531 5.869963 6.401254 3.790992 5.322359 6.431195 7.652070 5.423405 5.945381 6.537639 7.025882 3.964832 0.000000 11.557182 11.863018 8.842911 4.638612 6.904044 7.211481 4.786743 7.490381 6.531741 9.515710 9.837698 5.148094 3.423917 10.353002 10.941793 5.887386 3.905815 2.165766 6.002555 3.446828 1.095366 2.176585 4.733220 8.850922 10.277856 9.367521 10.401508 9.853902 10.757648 10.597478 11.585027 6.152245 5.001515 2.512907 6.162313 0.000000 12.646172 12.964316 10.060285 5.353774 7.522717 8.815359 6.414177 8.787387 7.575239 10.438064 11.251998 6.342029 3.915275 11.312374 12.234392 6.265565 3.430273 3.445843 7.753658 2.177084 2.179191 1.096090 2.765528 9.584244 11.105731 10.959932 11.864077 10.935119 11.499899 11.801407 13.018356 6.123883 4.332934 4.355517 8.121184 2.506673 0.000000 12.018626 12.121105 9.672292 5.248999 6.775732 9.082962 7.093920 8.642391 7.298492 9.654062 11.021473 6.494375 4.223627 10.651268 11.696384 5.530458 2.892660 4.876872 8.377045 2.179316 4.475350 3.263269 1.106412 8.659314 10.064792 11.006742 11.730918 10.581558 10.590302 11.133823 12.640643 5.025796 2.829981 5.940657 9.036620 5.368723 3.491990 0.000000 12.956791 13.285022 10.606645 5.907323 7.686099 9.819885 7.622776 9.487046 8.128541 10.675115 11.943532 7.165252 4.639191 11.551601 12.781769 6.362406 3.463791 4.891891 8.975082 2.177803 4.071795 2.661760 1.103192 9.688429 11.221097 11.850500 12.576404 11.325129 11.524580 12.299079 13.689527 5.863536 3.805436 5.966667 9.547123 4.757156 2.407503 1.783642 0.000000 11.761755 12.265748 9.683408 5.184680 6.577442 9.265165 7.315495 8.702403 7.278608 9.543029 11.099929 6.565484 4.196056 10.320302 11.923317 5.271164 2.847657 4.895805 8.627718 2.182333 4.530423 3.320772 1.105877 8.497708 10.078609 11.157263 11.668403 10.137135 10.169053 11.508701 12.898512 4.556051 2.758346 5.970703 9.367541 5.444860 3.577667 1.780191 1.785069 0.000000 0.987701 3.556907 4.021649 8.032603 5.979615 6.134757 8.017787 5.250705 5.989484 3.332145 3.910839 7.333850 9.441829 2.057133 4.274447 7.254325 10.238102 10.177984 7.387484 11.619196 11.556117 12.213661 12.578803 4.143818 3.507526 4.882742 3.154058 2.450418 2.396081 5.182576 4.767221 7.796681 9.905420 9.786259 8.115777 12.210324 13.296114 12.706499 13.589973 12.342243 0.000000 1.787129 1.004026 3.071441 7.686398 5.746496 5.156908 7.313671 4.439533 5.465692 2.756381 2.537101 6.791044 9.116645 2.762963 2.030716 7.079664 9.935660 9.853782 6.502416 11.337894 11.253269 11.930248 12.315686 3.814547 2.294026 3.575428 2.388277 3.570548 3.411121 2.862206 2.624235 7.787982 9.597476 9.439671 7.144625 11.908902 13.024802 12.259064 13.348081 12.258237 2.557509 0.000000 0.7021305 0.1061858 0.0970419 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= 254 254 254 254 254 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 15576 NPrTT= 79941 LenC2= 12690 LenP2D= 39826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1043.58995276169 -1043.59801392052 -0.008061158835 -1043.85977748916 -0.261763568639 -1043.86842296072 -0.008645471562 -1043.93173726224 -0.063314301519 -1043.93713980047 -0.005402538225 -1043.93801787093 -0.000878070467 -1043.93809200501 -0.000074134080 -1043.93810423294 -0.000012227924 -1043.93800186152 0.000102371417 -1043.93800207645 -0.000000214932 -1043.93800225140 -0.000000174951 -1043.93800247427 -0.000000222866 -1043.93800250054 -0.000000026266 -1043.93800250226 -0.000000001726 -1043.93800250253 -0.000000000265 -1043.93800250260 -0.000000000071 -1043.93800250256 0.000000000034 -1043.93800250 18 1.039388334123e+03 -6.147807508415e+03 2.207640687717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56790091e-01 1.19283732e+00 8.58273545e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 7 7 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 0.021221077 -0.007445706 0.000745691 0.011088141 0.020591073 -0.017001105 0.009010013 0.002503747 0.003497400 0.006982454 0.009562376 -0.001930747 0.003036862 0.008535580 -0.001631282 -0.000749407 0.000662179 -0.000268037 -0.011410160 0.002906837 -0.000364601 -0.001327546 -0.008826620 0.000396877 -0.012981789 -0.002225946 0.000449148 -0.006475536 0.006637966 -0.013894247 -0.002648834 -0.011055778 0.008186647 0.015395980 -0.003531099 0.001407405 0.014387463 0.004753950 -0.001589855 -0.003747168 0.003278866 -0.005073555 -0.003264831 -0.009683134 -0.001511597 -0.004230616 -0.022717292 0.002842024 0.000444420 -0.003584993 0.002385380 0.006836574 -0.008695824 0.006412879 0.005202291 0.002639739 0.000127261 -0.004155882 0.003310338 -0.000679130 -0.002271070 -0.009036495 0.005399374 -0.004811791 -0.000330272 -0.000259559 -0.008286309 0.007585544 -0.006447839 0.004049995 -0.005082663 0.009138542 -0.010003240 -0.001775474 0.009439915 -0.004787433 0.008877062 -0.007131081 -0.003297504 -0.002588998 -0.006864901 -0.006986577 -0.000567222 -0.003452075 -0.005906940 0.001704580 -0.003710897 -0.001003845 -0.004954975 0.007509251 -0.001251344 -0.006476656 0.002893501 -0.000716699 0.003367597 0.000651370 0.002087573 0.003882613 -0.003433541 0.001522136 0.001852779 -0.001862305 -0.000769529 0.006225735 -0.001079839 -0.000712951 -0.002444545 0.001748112 -0.005474345 0.000100741 -0.000433871 0.000566105 0.000864511 -0.004241274 -0.002801738 -0.002196591 0.001462296 0.000976700 0.004469271 0.000525677 0.003305378 0.006120390 0.010994199 0.003959922 0.002786810 0.006648391 0.022717292 0.006595447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1043.95193209785 -1043.95228409280 -0.000351994954 -1043.95227507665 0.000009016152 -1043.95228939661 -0.000014319960 -1043.95235908931 -0.000069692700 -1043.95235862933 0.000000459982 -1043.95235975153 -0.000001122207 -1043.95235988228 -0.000000130741 -1043.95235992069 -0.000000038413 -1043.95235992435 -0.000000003661 -1043.95235992451 -0.000000000158 -1043.95235992456 -0.000000000055 -1043.95235992456 -0.000000000001 -1043.95235992 13 1.039062429476e+03 -6.128335514787e+03 2.197912837665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85963 0.93475 0.91234 0.99163 1.23959 1.22074 0.27368 0.47707 0.46795 1.13230 0.85954 0.94058 0.90406 1.27349 1.02354 1.15368 0.49375 0.27464 0.40878 1.15917 0.83108 0.81694 0.72044 0.95051 0.96309 1.16221 0.05058 0.08185 0.39571 1.15920 0.83098 0.82912 0.73182 0.98518 0.98895 1.11621 0.11674 0.09097 0.42037 1.15980 0.83026 0.88474 0.77792 1.00012 1.02705 0.88499 0.04628 0.17382 0.30480 1.15967 0.83042 0.87742 0.73665 1.09034 0.95966 0.90201 0.20592 0.03690 0.31715 1.15974 0.83031 0.88524 0.74707 1.07880 0.95635 0.89980 0.15890 0.02954 0.30429 1.17438 0.81407 0.77258 0.26180 0.88453 0.87908 0.79102 0.01459 -0.00975 0.18148 1.17421 0.81396 0.74717 0.41917 0.91601 0.84276 0.87414 -0.00994 0.05819 0.25202 1.17423 0.81417 0.72701 0.67559 0.99763 0.75677 0.91297 0.19024 0.05225 0.13651 1.17427 0.81420 0.73105 0.64917 0.81457 0.92372 0.91372 0.08650 0.19775 0.12988 1.17429 0.81402 0.76495 0.29149 0.85859 0.88777 0.84120 0.06661 -0.00858 0.20537 1.17437 0.81409 0.76466 0.30668 0.79323 0.91971 0.86620 -0.08124 -0.06923 0.05103 1.17446 0.81424 0.74870 0.60247 0.68471 0.93901 0.94386 0.03535 0.17516 0.17214 1.17442 0.81427 0.74300 0.59738 0.88953 0.77582 0.91337 0.15919 0.07634 0.14602 1.17437 0.81417 0.77710 0.44295 0.88502 0.86928 0.82645 0.13101 0.12990 0.21187 1.17431 0.81398 0.74402 0.59149 0.91949 0.88078 0.83632 0.07765 0.24223 0.22774 1.17435 0.81406 0.75281 0.56391 0.93953 0.87575 0.81153 0.06086 0.15687 0.21196 1.17445 0.81420 0.78217 0.46993 0.84322 0.95730 0.76009 0.22170 0.15656 0.21022 1.17443 0.81402 0.75815 0.39151 0.90722 0.85889 0.80392 -0.22004 -0.04566 0.08694 1.17441 0.81410 0.75586 0.53051 0.91662 0.87954 0.80864 -0.02348 0.16154 0.19613 1.17440 0.81407 0.75235 0.55776 0.93530 0.86256 0.81314 0.20592 0.13028 0.19293 1.17419 0.81431 0.72295 0.73538 0.90763 0.90964 0.91526 0.21157 0.20547 0.21485 0.50186 0.20185 0.50517 0.21194 0.50284 0.21598 0.51179 0.25055 0.51299 0.26944 0.51412 0.27191 0.51467 0.27395 0.51427 0.29562 0.51350 0.21810 0.51566 0.24854 0.50697 0.19080 0.51644 0.24033 0.51540 0.25523 0.51597 0.24871 0.50740 0.25671 0.51095 0.26230 0.50816 0.26240 0.48329 0.14776 0.46203 0.16011 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 O O N N N N N 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 -0.509666 -0.464370 -0.131581 -0.269547 -0.089781 -0.116154 -0.050023 0.236227 -0.087692 -0.437360 -0.434851 0.104304 0.460493 -0.290107 -0.289335 -0.262133 -0.508014 -0.361631 -0.389838 0.470628 -0.213883 -0.438708 -0.811259 0.296285 0.282891 0.281177 0.237658 0.217573 0.213967 0.211380 0.190108 0.268399 0.235800 0.302228 0.243234 0.229367 0.235326 0.235886 0.226754 0.229434 0.368952 0.377863 0.00000 -9.52287254e-01 1.41404193e+00 1.08454379e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4205 3.5941 2.7566 5.1357 -121.5872 -125.7804 -137.2445 4.5390 23.0765 2.7848 6.6168 2.4236 -9.0404 4.5390 23.0765 2.7848 -177.0444 16.2264 14.3670 31.5965 52.5312 115.8784 -8.3131 1.6449 18.0714 59.3357 -11566.4450 -1542.5610 -540.8856 58.2383 823.4148 -64.9381 117.0943 22.0247 127.8843 -1968.3117 -2183.7345 -344.0634 153.1703 37.5414 -28.8927 0 -1043.9523599 3.542E-9 1.538E-4 4.9194311,1.8019055,-6.7213366,3.3746165,17.1568045,2.0704017 C01 [X(C16H19N5O2)] -0.9522873 1.4140419 1.0845438 @ 0.000285340 -0.000046716 0.000532732 0.000162079 0.000683270 0.000348495 -0.000272933 -0.000063900 0.000177340 0.000025469 0.000135300 0.000061998 0.000256191 0.000224080 0.000122069 -0.000228651 0.000044976 -0.000021941 -0.000127363 0.000115606 0.000070496 0.000128494 -0.000181294 -0.000038749 -0.000244555 -0.000030097 -0.000085350 -0.000032016 0.000216843 -0.000009108 0.000184125 -0.000249851 -0.000012847 0.000276002 -0.000232712 -0.000027248 0.000082147 -0.000091114 0.000136110 0.000005689 -0.000087136 -0.000182525 -0.000131388 -0.000502176 0.000076242 -0.000146395 -0.000239006 -0.000132778 0.000016943 0.000184877 -0.000162661 0.000131373 -0.000059664 0.000000993 0.000154470 0.000065189 -0.000095130 0.000015345 -0.000062665 0.000019996 0.000052370 -0.000105759 0.000071006 -0.000202668 0.000061613 -0.000036730 -0.000058660 0.000008689 0.000001314 -0.000099991 -0.000096176 0.000038129 0.000079077 -0.000006245 0.000042492 -0.000090799 0.000160521 0.000088431 0.000024823 0.000084008 -0.000082965 0.000010562 -0.000117070 -0.000061556 -0.000047994 0.000106184 -0.000027758 0.000069698 0.000067885 -0.000055158 -0.000130626 0.000001001 0.000043160 0.000117496 0.000077457 0.000007762 -0.000030259 -0.000052277 0.000035280 0.000027904 0.000023480 0.000006794 0.000002985 0.000037355 0.000010671 -0.000012735 -0.000027035 0.000004454 0.000027887 -0.000003258 0.000010452 -0.000029419 0.000014764 -0.000012966 0.000013577 0.000056793 -0.000048446 -0.000039935 0.000002106 -0.000014259 -0.000132872 0.000034917 -0.000227545 -0.000090786 -0.000152763 -0.000570698 294.2034999999998 AuxInfo=1/0/N:23,21,22,18,10,11,14,15,17,19,16,20,13,9,8,12,6,7,5,3,4,1,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:42OONNN2N2N2C3C3CCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s1s10;s2s11;s4s5;s13;s13;s6s7;s17;s18;s20s21;s20;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264764 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H19N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2034999999998 0 1 AuxInfo=1/0/N:23,21,22,18,10,11,14,15,17,19,16,20,13,9,8,12,6,7,5,3,4,1,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:42OONNN2N2N2C3C3CCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s1s10;s2s11;s4s5;s13;s13;s6s7;s17;s18;s20s21;s20;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28491.inp" -scrdir="/scratch/" chk=000264764-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 14 14 14 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 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 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 2 2 2 2 2 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 (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| 0.000910 0.000177 0.102111 0.026686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.838100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.4078574383 268 628 268 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2034999999998 AuxInfo=1/0/N:23,21,22,18,10,11,14,15,17,19,16,20,13,9,8,12,6,7,5,3,4,1,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:42OONNN2N2N2C3C3CCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s1s10;s2s11;s4s5;s13;s13;s6s7;s17;s18;s20s21;s20;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.743191 0.000000 3.117454 3.150141 0.000000 7.326811 7.688698 4.773380 0.000000 5.282799 5.862564 3.212623 2.295497 0.000000 5.310453 5.034191 2.364474 4.103823 3.787675 0.000000 7.241252 7.201462 4.275871 2.492043 3.648399 2.450659 0.000000 4.405506 4.424355 1.378900 3.614465 2.620810 1.384990 2.900455 0.000000 5.208780 5.490767 2.509022 2.264476 1.414209 2.408034 2.495862 1.442140 0.000000 2.462129 3.038968 1.483650 5.090274 3.016078 3.747432 5.270609 2.501132 3.000166 0.000000 3.045600 2.534674 1.487555 6.083314 4.691490 2.759607 5.113509 2.479612 3.848399 2.553735 0.000000 6.572240 6.751876 3.754307 1.411173 2.328566 2.712798 1.365228 2.446337 1.428762 4.421543 4.912819 0.000000 8.754834 9.092078 6.178233 1.438939 3.670567 5.236916 3.137545 4.959673 3.675821 6.527406 7.439236 2.564771 0.000000 1.486029 3.480468 2.537122 6.034038 3.927894 4.728158 6.286628 3.587419 4.061679 1.534620 3.172094 5.441872 7.447137 0.000000 3.390990 1.464478 2.554578 7.078550 5.581044 3.883742 6.181606 3.607143 4.876686 3.149427 1.542419 5.965707 8.430857 3.872872 0.000000 6.595273 7.161889 4.450187 1.407544 1.338408 4.520266 3.584010 3.611432 2.184073 4.354107 5.898708 2.249081 2.534607 5.207431 6.811124 0.000000 9.566626 9.896681 7.147150 2.463367 4.299370 6.467643 4.477449 6.036261 4.665343 7.276123 8.489702 3.776301 1.415449 8.198038 9.371194 3.000430 0.000000 9.501519 9.824577 6.811199 2.477198 4.743765 5.431678 3.050864 5.489343 4.417968 7.392304 7.915978 3.074979 1.416533 8.268392 8.999227 3.767970 2.456819 0.000000 6.590198 6.353590 3.615256 3.625008 4.105569 1.358974 1.365587 2.377666 2.719051 4.877567 4.116551 2.256865 4.469057 5.872337 5.185130 4.444437 5.784720 4.393547 0.000000 10.961012 11.286390 8.510921 3.768397 5.706071 7.657527 5.474886 7.350938 6.013893 8.685486 9.820616 4.998465 2.462554 9.587252 10.716386 4.398610 1.416091 2.857332 6.827847 0.000000 10.892964 11.209291 8.215831 3.754738 6.032134 6.787502 4.362551 6.892128 5.806318 8.769411 9.314550 4.470534 2.432123 9.636078 10.377763 4.936818 2.810479 1.409159 5.677472 2.456892 0.000000 11.555489 11.877232 8.970991 4.257738 6.436154 7.782184 5.413580 7.707592 6.481946 9.342721 10.177484 5.265024 2.819203 10.226668 11.161989 5.193039 2.435441 2.456339 6.768478 1.417096 1.413260 0.000000 11.937977 12.253753 9.631511 5.007954 6.667885 8.979555 6.893585 8.558879 7.180485 9.642454 10.993570 6.309106 3.852445 10.533998 11.799064 5.354489 2.545922 4.376501 8.226278 1.519310 3.855848 2.558594 0.000000 3.386157 4.035803 2.109418 4.293511 2.071558 3.938920 4.943091 2.561523 2.478924 1.102242 3.462960 3.881633 5.707479 2.140454 4.110433 3.385191 6.337610 6.696213 4.842334 7.751275 8.033315 8.494910 8.642475 0.000000 2.597171 2.357858 2.118962 5.803872 3.736407 4.355798 5.970208 3.217397 3.768885 1.105305 2.804836 5.155883 7.220413 2.160317 2.809689 5.036681 7.875785 8.144593 5.521878 9.288352 9.503414 10.015094 10.163981 1.794579 0.000000 4.075867 3.456633 2.085456 6.021168 5.023629 2.171225 4.621680 2.485121 3.926132 3.443005 1.102129 4.715740 7.280254 4.125388 2.169311 6.093184 8.435345 7.574718 3.446049 9.698538 8.944850 9.912715 10.955559 4.194147 3.775142 0.000000 2.456670 2.763132 2.117774 6.679624 5.182027 3.491722 5.791273 3.174322 4.456712 2.834832 1.106517 5.557248 8.046534 2.872588 2.172194 6.416392 9.114371 8.498236 4.812035 10.447633 9.901611 10.789295 11.630701 3.819398 3.201080 1.794751 0.000000 2.136148 4.305570 2.728465 5.776731 3.884690 4.533612 5.955762 3.502404 3.917102 2.188594 3.380131 5.172313 7.141292 1.107943 4.426412 5.062323 7.984019 7.843122 5.575308 9.329697 9.198727 9.864201 10.353557 2.579328 3.083859 4.140266 2.929707 0.000000 2.128010 4.117160 3.452359 6.327989 4.103491 5.639716 6.960419 4.392461 4.584890 2.154622 4.214793 5.963077 7.702051 1.108575 4.746875 5.300731 8.287543 8.648948 6.707236 9.669490 9.970448 10.427764 10.486901 2.359686 2.546729 5.188181 3.959489 1.808306 0.000000 4.245744 2.073564 2.789156 6.785454 5.445463 3.785020 5.888930 3.564669 4.718925 3.423240 2.188057 5.701483 8.079432 4.480026 1.105023 6.586041 8.960056 8.673267 4.959703 10.278141 10.013070 10.745437 11.320641 4.190219 2.959110 2.546561 3.093083 5.078166 5.265593 0.000000 4.010323 2.116856 3.465788 7.957224 6.588167 4.407714 6.798294 4.413666 5.772145 4.184047 2.149024 6.758633 9.274481 4.723913 1.112919 7.794354 10.282687 9.729408 5.663472 11.599502 11.097297 11.959658 12.732426 5.174146 3.888947 2.411927 2.510676 5.178794 5.641506 1.794444 0.000000 7.206947 7.908398 5.360927 2.186967 2.149093 5.600988 4.580466 4.641740 3.238944 5.042889 6.836291 3.286529 2.837765 5.766404 7.695473 1.086162 2.804324 4.173068 5.512946 4.116730 5.132613 5.114006 4.827312 3.988027 5.667303 7.108368 7.303234 5.648320 5.663447 7.473810 8.714835 0.000000 9.239378 9.557017 6.997183 2.689932 3.980435 6.662847 4.966181 6.032050 4.625770 6.922980 8.402278 4.036577 2.183395 7.851905 9.177489 2.711508 1.096437 3.450013 6.175735 2.170209 3.906314 3.426552 2.735025 5.916408 7.434033 8.480521 9.031209 7.753072 7.822016 8.750608 10.152659 2.244283 0.000000 9.111130 9.418013 6.368622 2.701885 4.782019 4.744173 2.368839 5.014556 4.164471 7.129220 7.337190 2.780604 2.175674 7.972282 8.487070 4.058475 3.442565 1.091871 3.609509 3.948812 2.186981 3.451972 5.467764 6.569952 7.922776 6.887760 7.888762 7.484358 8.477151 8.218204 9.131136 4.675497 4.346990 0.000000 7.334506 6.947057 4.447527 4.550274 5.198977 2.083106 2.091446 3.341989 3.813058 5.806284 4.658238 3.252954 5.197870 6.755423 5.653720 5.484320 6.533296 4.868003 1.094464 7.446074 6.018560 7.210639 8.879531 5.869962 6.401254 3.790992 5.322358 6.431195 7.652069 5.423405 5.945381 6.537639 7.025882 3.964832 0.000000 11.557182 11.863018 8.842910 4.638612 6.904044 7.211480 4.786743 7.490381 6.531741 9.515710 9.837697 5.148093 3.423916 10.353002 10.941793 5.887386 3.905815 2.165765 6.002555 3.446829 1.095365 2.176585 4.733220 8.850922 10.277856 9.367522 10.401507 9.853903 10.757648 10.597478 11.585027 6.152245 5.001514 2.512906 6.162312 0.000000 12.646172 12.964317 10.060284 5.353774 7.522717 8.815359 6.414176 8.787387 7.575239 10.438064 11.251998 6.342028 3.915275 11.312374 12.234392 6.265565 3.430273 3.445843 7.753658 2.177084 2.179191 1.096090 2.765528 9.584244 11.105731 10.959932 11.864077 10.935119 11.499898 11.801407 13.018356 6.123882 4.332934 4.355516 8.121184 2.506673 0.000000 12.018626 12.121106 9.672292 5.248999 6.775732 9.082962 7.093920 8.642391 7.298492 9.654062 11.021473 6.494374 4.223627 10.651268 11.696385 5.530458 2.892661 4.876872 8.377045 2.179316 4.475350 3.263269 1.106412 8.659314 10.064793 11.006743 11.730919 10.581559 10.590302 11.133823 12.640643 5.025795 2.829982 5.940657 9.036620 5.368723 3.491990 0.000000 12.956792 13.285023 10.606646 5.907323 7.686100 9.819885 7.622776 9.487047 8.128541 10.675116 11.943532 7.165251 4.639191 11.551601 12.781770 6.362406 3.463792 4.891891 8.975083 2.177803 4.071796 2.661761 1.103193 9.688430 11.221097 11.850501 12.576404 11.325130 11.524581 12.299079 13.689528 5.863536 3.805436 5.966667 9.547123 4.757156 2.407502 1.783641 0.000000 11.761755 12.265749 9.683408 5.184680 6.577441 9.265164 7.315494 8.702403 7.278608 9.543029 11.099929 6.565484 4.196056 10.320301 11.923317 5.271164 2.847658 4.895805 8.627717 2.182333 4.530424 3.320773 1.105877 8.497708 10.078609 11.157263 11.668403 10.137136 10.169053 11.508701 12.898511 4.556050 2.758346 5.970703 9.367540 5.444861 3.577668 1.780191 1.785070 0.000000 0.987701 3.556907 4.021649 8.032603 5.979616 6.134757 8.017787 5.250705 5.989484 3.332145 3.910839 7.333850 9.441830 2.057133 4.274447 7.254326 10.238102 10.177985 7.387484 11.619196 11.556117 12.213661 12.578803 4.143818 3.507526 4.882742 3.154058 2.450418 2.396081 5.182577 4.767221 7.796682 9.905420 9.786259 8.115777 12.210324 13.296114 12.706500 13.589973 12.342243 0.000000 1.787129 1.004026 3.071441 7.686398 5.746496 5.156908 7.313670 4.439532 5.465692 2.756381 2.537101 6.791044 9.116645 2.762963 2.030716 7.079664 9.935660 9.853782 6.502415 11.337894 11.253269 11.930248 12.315686 3.814547 2.294025 3.575428 2.388277 3.570548 3.411121 2.862206 2.624234 7.787982 9.597475 9.439670 7.144624 11.908901 13.024801 12.259064 13.348081 12.258236 2.557509 0.000000 C16H19N5O2 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 0 294.2034999999998 AuxInfo=1/0/N:23,21,22,18,10,11,14,15,17,19,16,20,13,9,8,12,6,7,5,3,4,1,2/E:(5,6)(7,8)(22,23)/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2/rA:42OONNN2N2N2C3C3CCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6;s5s8;s3;s3;s4s7s9;s4;s1s10;s2s11;s4s5;s13;s13;s6s7;s17;s18;s20s21;s20;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s18;s19;s21;s22;s23;s23;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7021305 0.1061858 0.0970419 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= 15576 NPrTT= 79941 LenC2= 12690 LenP2D= 39826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.43D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1043.62657360101 -1043.18857402265 0.437999578357 -1043.76309892943 -0.574524906782 -1043.93341430700 -0.170315377570 -1043.93677216181 -0.003357854809 -1043.94973166938 -0.012959507566 -1043.95200276057 -0.002271091190 -1043.95219041507 -0.000187654495 -1043.95225551214 -0.000065097072 -1043.95226117333 -0.000005661192 -1043.95234021309 -0.000079039758 -1043.95233974228 0.000000470804 -1043.95234085644 -0.000001114151 -1043.95234093229 -0.000000075857 -1043.95234099436 -0.000000062069 -1043.95234099878 -0.000000004417 -1043.95234099917 -0.000000000391 -1043.95234099924 -0.000000000073 -1043.95234099919 0.000000000054 -1043.95234100 19 1.039062578926e+03 -6.128335945379e+03 2.197913168016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420023. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 7.78D+02 1.31D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.95D+02 2.90D+00. 126 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.76D-01 5.96D-02. 126 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.84D-04 1.14D-03. 94 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.91D-08 2.20D-05. 11 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 6.56D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.60D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 611 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.888 3.479 213.897 -1.056 -10.398 122.404 610.097 -10.320 443.290 2.871 -38.856 201.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4080S Tue Mar 6 00:28:28 2018 -18.79054 -18.72387 -14.07768 -14.03704 -14.00990 -13.99840 -13.99285 -9.99182 -9.97856 -9.97242 -9.96505 -9.96416 -9.95928 -9.94270 -9.92995 -9.92728 -9.92703 -9.91926 -9.91613 -9.91307 -9.90972 -9.90799 -9.90048 -0.96083 -0.95190 -0.90665 -0.89453 -0.87075 -0.84159 -0.80041 -0.78060 -0.71292 -0.70884 -0.69874 -0.68871 -0.66158 -0.63188 -0.61057 -0.59971 -0.58821 -0.57005 -0.55973 -0.54024 -0.51344 -0.49953 -0.48808 -0.47902 -0.46611 -0.45688 -0.44661 -0.43127 -0.42642 -0.42109 -0.41280 -0.40822 -0.39440 -0.39229 -0.38700 -0.38311 -0.38142 -0.37180 -0.36901 -0.35800 -0.34999 -0.34790 -0.34090 -0.32894 -0.32638 -0.32395 -0.31672 -0.30949 -0.30214 -0.27127 -0.25781 -0.25315 -0.24733 -0.24093 -0.23002 -0.22804 -0.21432 -0.19935 -0.19643 -0.17910 -0.06914 -0.05042 -0.04600 -0.02978 -0.00157 0.01347 0.07389 0.08237 0.08686 0.08784 0.09285 0.09840 0.09869 0.10396 0.10639 0.11628 0.11811 0.12106 0.12439 0.13392 0.13484 0.13785 0.14677 0.15154 0.15861 0.16316 0.16712 0.16834 0.16975 0.17513 0.18292 0.19761 0.20040 0.20443 0.20601 0.21273 0.21563 0.22344 0.23075 0.24035 0.24306 0.24768 0.24896 0.25158 0.25387 0.25939 0.26927 0.27398 0.27696 0.28492 0.28836 0.29094 0.29749 0.30159 0.31084 0.31208 0.31881 0.32679 0.33182 0.33715 0.34146 0.34555 0.35198 0.35785 0.36357 0.36899 0.37237 0.37678 0.38240 0.39543 0.39833 0.40236 0.40385 0.40874 0.41410 0.41586 0.42271 0.42518 0.43824 0.44311 0.44521 0.46178 0.47081 0.48118 0.49285 0.50171 0.51186 0.52213 0.52578 0.53218 0.54855 0.57332 0.58911 0.60388 0.60607 0.61747 0.63000 0.63627 0.64916 0.65735 0.66793 0.67391 0.68289 0.69863 0.71003 0.72151 0.72709 0.73940 0.75429 0.77939 0.78403 0.78776 0.81314 0.83233 0.83582 0.85074 0.87149 0.87698 0.87971 0.90629 0.92642 0.93285 0.93791 0.95148 0.95883 0.96586 0.98304 0.98944 0.99397 1.01085 1.02955 1.03576 1.05617 1.06152 1.06633 1.07816 1.09208 1.09440 1.10600 1.12669 1.14113 1.14948 1.16767 1.17881 1.18507 1.19895 1.21273 1.24655 1.27207 1.28425 1.29867 1.30274 1.33623 1.40688 1.42867 1.45287 1.46592 1.49116 1.50885 1.57482 1.61491 1.76685 22.29276 22.37791 22.46202 22.48728 22.49988 22.51280 22.54814 22.55390 22.60151 22.61903 22.62137 22.64367 22.65304 22.69530 22.72412 22.77873 31.48370 31.50115 31.53108 31.55876 31.58607 41.44312 41.54445 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 O O N N N N N 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 -0.509621 -0.464283 -0.131473 -0.269441 -0.089719 -0.116399 -0.050226 0.236405 -0.087762 -0.437455 -0.434770 0.104516 0.460451 -0.290156 -0.289659 -0.262222 -0.508064 -0.361599 -0.389810 0.470775 -0.213874 -0.438792 -0.811297 0.296282 0.282940 0.281194 0.237659 0.217597 0.213985 0.211458 0.190161 0.268383 0.235810 0.302165 0.243232 0.229365 0.235348 0.235892 0.226757 0.229440 0.368949 0.377856 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 O O N N N N N C C C C C C C C C C C C C C C C -0.140672 -0.086427 -0.131473 -0.269441 -0.089719 -0.116399 -0.050226 0.236405 -0.087762 0.141767 0.084083 0.104516 0.460451 0.141426 0.111959 0.006161 -0.272254 -0.059434 -0.146577 0.470775 0.015491 -0.203444 -0.119207 0.00000 -8.80477693e-01 -1.24230787e+00 -1.32820419e+00 3.64887833e+02 3.47915386e+00 2.13896613e+02 -1.05602346e+00 -1.03977527e+01 1.22403568e+02 -26.0237 -11.2503 -7.1659 -3.2118 -0.0006 0.0005 0.0007 3.4342 21.5469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.9571 -9.9454 20.7844 40.0909 49.4239 71.1445 107.7750 124.5675 136.5044 151.3923 155.9841 198.0228 208.6608 218.1111 232.5967 247.4618 255.5833 277.8576 300.9222 302.6014 322.0649 367.7749 400.8906 424.2596 437.4389 452.8943 515.8047 519.4007 537.1142 541.3872 571.9875 594.3659 608.1591 642.6159 664.6409 669.7201 685.0743 690.5475 697.6068 780.1909 782.7132 796.6800 808.5190 828.2081 848.1695 857.6932 879.0614 887.0196 904.6830 914.8374 929.5594 967.8529 984.4186 985.9770 991.5031 1002.3681 1025.7125 1049.2620 1056.0496 1058.4269 1076.6462 1096.6542 1100.5843 1105.5481 1161.7976 1172.2842 1189.0693 1207.6824 1210.3186 1214.2217 1221.2144 1247.8985 1267.4223 1282.2538 1296.9023 1315.9043 1321.3537 1342.1256 1350.6506 1365.8809 1372.9387 1380.4765 1386.7636 1391.8055 1398.7905 1413.1913 1418.7372 1431.9615 1446.2758 1457.7275 1466.1524 1471.3309 1471.4543 1476.1945 1477.5117 1480.4866 1492.6836 1520.6063 1570.2254 1601.5923 1619.6813 2937.8364 2972.4220 2978.8500 2998.5776 3001.7689 3038.2243 3046.6313 3057.5978 3063.3423 3080.1659 3088.0292 3129.3491 3131.9448 3153.7107 3155.4073 3186.3501 3246.4876 3315.9612 3593.9523 1.0326 4.9591 3.8902 5.3157 4.9382 5.3130 3.8775 5.7718 5.1367 3.5378 4.0574 4.2769 4.8071 3.8888 4.8148 1.2498 3.3462 4.7408 5.6412 2.3975 5.3073 4.1006 2.8026 3.1014 2.8165 3.3443 3.7019 3.9270 3.6344 2.7771 4.2782 4.5588 5.6921 4.9084 7.4705 5.2876 2.5050 1.5496 2.2027 4.1076 4.5207 1.4347 1.9367 5.0617 3.1330 5.7810 1.3810 2.6797 2.5359 1.4094 1.4269 2.6192 1.8446 1.7527 3.4361 2.0668 2.8892 1.5701 2.2608 2.3104 2.3473 2.5888 3.0716 1.9322 4.2155 2.0556 1.1116 1.8226 1.1350 1.1705 1.8861 1.7392 1.6203 3.6568 3.4809 1.3863 1.4438 4.3594 1.2928 2.5704 1.4389 2.5925 2.4566 1.3759 1.2540 1.3811 1.2454 2.5890 2.7736 1.1434 1.1069 1.3240 1.5794 1.1572 1.3795 1.1982 2.2674 7.4280 7.5413 6.0961 6.2378 1.0694 1.0564 1.0374 1.0630 1.0643 1.1061 1.0929 1.0976 1.1054 1.0987 1.0987 1.0882 1.0909 1.0952 1.0918 1.0962 1.0977 1.0686 1.0667 0.0004 0.0003 0.0010 0.0050 0.0071 0.0158 0.0265 0.0528 0.0564 0.0478 0.0582 0.0988 0.1233 0.1090 0.1535 0.0451 0.1288 0.2157 0.3010 0.1293 0.3243 0.3268 0.2654 0.3289 0.3175 0.4042 0.5803 0.6242 0.6178 0.4796 0.8247 0.9489 1.2404 1.1942 1.9444 1.3973 0.6927 0.4354 0.6316 1.4731 1.6318 0.5365 0.7459 2.0456 1.3279 2.5056 0.6288 1.2423 1.2228 0.6950 0.7264 1.4456 1.0532 1.0039 1.9902 1.2235 1.7910 1.0184 1.4855 1.5250 1.6031 1.8344 2.1921 1.3914 3.3524 1.6644 0.9260 1.5662 0.9796 1.0168 1.6573 1.5957 1.5335 3.5424 3.4495 1.4143 1.4852 4.6266 1.3895 2.8253 1.5980 2.9109 2.7835 1.5704 1.4456 1.6251 1.4769 3.1279 3.4182 1.4315 1.4020 1.6887 2.0149 1.4857 1.7743 1.5474 2.9766 10.1194 10.9553 9.2131 9.6415 5.4381 5.4993 5.4237 5.6314 5.6500 6.0156 5.9770 6.0460 6.1119 6.1415 6.1731 6.2788 6.3047 6.4176 6.4050 6.5573 6.8168 6.9231 8.1180 0.4642 3.2065 0.5403 2.3947 2.2916 0.2870 5.8353 11.6723 3.1061 5.9338 6.0211 0.7303 3.8112 1.6180 17.7309 125.1798 19.9793 5.1743 0.2165 3.2130 0.2930 7.6778 6.0904 4.4831 5.4505 24.1068 5.1701 7.1497 1.2593 9.5672 1.4860 1.7114 4.8080 15.6918 0.9208 6.0842 79.7376 137.8985 17.2022 19.0738 6.2288 58.0414 4.6091 14.5288 42.5225 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