Gaussian 09 GINC-KIMIK2069 CBGUSER 000201093 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.1524609999998 0 1 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12809.inp" -scrdir="/scratch/" chk=000201093.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201093 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 31 16 14 14 14 14 14 14 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 30.9737634 15.9949146 14.0030740 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 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 1 0 2 2 2 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 2 3 4 5 9 10 11 12 13 30 14 15 19 13 19 13 21 10 22 23 24 25 12 26 27 28 29 16 31 32 17 33 34 18 35 36 18 37 38 39 40 20 21 41 42 1.4928 1.7622 1.7835 1.7843 1.4959 1.4944 1.4957 1.4951 1.3965 1.0309 1.4934 1.498 1.4007 1.3857 1.3769 1.372 1.3668 1.5137 1.0933 1.0968 1.0963 1.0963 1.5137 1.0944 1.096 1.095 1.0983 1.5372 1.1145 1.1115 1.5369 1.1248 1.1099 1.5348 1.1054 1.108 1.5333 1.1091 1.1067 1.1064 1.1069 1.43 1.3922 1.0837 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 2 2 2 3 3 4 1 1 1 1 1 1 13 14 14 15 13 13 3 3 10 10 22 3 3 9 9 24 4 4 12 12 26 4 4 11 11 28 5 5 7 6 6 6 16 16 31 6 6 6 17 17 33 14 14 14 18 18 35 15 15 15 18 18 37 16 16 16 17 17 39 6 6 7 19 19 21 8 8 20 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 9 10 11 12 13 30 30 15 19 19 19 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 28 29 28 29 29 7 8 8 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 7 20 20 21 41 41 20 42 42 118.7126 110.048 122.1975 100.912 103.6607 97.362 118.3739 119.3597 118.3241 117.019 108.227 122.786 119.0546 112.1821 118.4436 118.2251 117.45 114.5197 122.4388 114.3006 120.7732 120.3488 110.8562 114.3412 121.9335 120.3564 121.0733 110.8569 122.3388 114.5441 120.5664 120.1617 111.0215 114.8091 121.4913 120.2605 120.1244 111.5586 108.9343 124.4747 126.5487 112.1603 106.589 110.1864 110.303 110.9061 106.4522 111.6406 110.6047 107.1528 108.9563 111.073 107.3223 110.6397 109.8943 109.8963 110.3651 109.808 106.1399 111.9576 109.2843 109.2374 110.2414 110.5014 105.4019 111.0109 109.9132 109.9427 109.9036 109.9377 106.0118 117.0658 123.9143 118.7575 118.998 120.5221 120.4796 123.5018 115.1737 121.3213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 30 30 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 19 19 13 13 21 21 13 13 22 22 23 23 26 26 27 27 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 6 6 7 7 19 19 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 13 13 19 19 13 13 21 21 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 9 10 9 10 9 10 11 12 11 12 11 12 13 30 13 30 13 30 22 23 24 25 26 27 28 29 7 8 7 8 16 31 32 16 31 32 17 33 34 17 33 34 7 20 7 20 5 8 6 20 5 7 20 42 24 25 24 25 28 29 28 29 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 21 41 21 41 8 42 8 42 -47.0468 23.5664 73.1962 143.8093 173.6331 -115.7537 -60.785 8.9095 172.9747 -117.3308 67.4634 137.1579 -64.4969 150.3893 73.0043 -72.1096 176.1738 31.06 0.4322 -138.144 139.7172 1.7803 -2.1764 -141.2773 139.1519 -0.128 10.5184 -171.7148 157.1475 -25.0857 56.0092 -64.8056 -179.9172 -87.2849 151.9003 36.7887 -54.5882 -176.0902 67.2339 88.7936 -32.7084 -149.3843 174.5059 -11.4644 33.4205 -152.5498 172.3979 -5.3104 179.6001 5.2507 -175.4405 1.9298 1.3324 -179.307 -145.8822 0.6979 0.0957 146.6758 -145.2917 0.8464 0.3028 146.4409 -55.2939 -177.4195 66.1338 63.3512 -58.7744 -175.2211 -178.9656 58.9087 -57.538 53.4309 -68.9994 176.1586 175.8825 53.4522 -61.3898 -66.1006 171.4691 56.6271 53.6232 175.427 -68.2436 175.4726 -62.7236 53.6058 -67.8566 53.9472 170.2766 -53.2425 -175.052 68.6272 68.6407 -53.1687 -169.4895 -175.2496 62.941 -53.3798 -176.3669 3.8239 -2.4316 177.7591 -1.0321 179.6454 178.7773 -0.5453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 241 252 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= 14878 NPrTT= 74423 LenC2= 13310 LenP2D= 41635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.59D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00203 0.00490 0.00548 0.00606 0.01006 0.01164 0.01285 0.01682 0.01810 0.01927 0.01945 0.02080 0.02154 0.02177 0.02219 0.02294 0.02573 0.02618 0.03103 0.03197 0.03441 0.03503 0.03667 0.03979 0.04005 0.04206 0.04312 0.04442 0.04467 0.04873 0.04960 0.05099 0.05213 0.05570 0.05826 0.06109 0.06798 0.07610 0.07927 0.07942 0.08107 0.08237 0.08970 0.09138 0.09184 0.09367 0.09946 0.10580 0.11466 0.11932 0.11995 0.12158 0.12363 0.12425 0.14074 0.15248 0.15989 0.16061 0.16120 0.16155 0.16244 0.16574 0.16874 0.17573 0.17789 0.18903 0.22219 0.22515 0.22730 0.24327 0.24758 0.25278 0.25655 0.26065 0.26422 0.27260 0.27557 0.28073 0.28212 0.28618 0.28767 0.29987 0.30321 0.31246 0.31416 0.32076 0.32227 0.32317 0.32438 0.32539 0.32693 0.32785 0.32821 0.32935 0.32967 0.33060 0.33142 0.33869 0.33915 0.34041 0.34099 0.34129 0.34168 0.34298 0.34384 0.34533 0.35343 0.35961 0.39346 0.42665 0.43480 0.44466 0.46217 0.47465 0.49482 0.50682 0.51851 0.57420 0.64791 RFO step: Lambda=-3.20534084D-08. 1 2 0.00079829 0.00000052 0.00000036 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.03724 3.39199 3.38663 3.31085 2.87301 2.87254 2.87500 2.85936 2.63052 1.93395 2.78944 2.80518 2.61209 2.56768 2.59852 2.59102 2.59088 2.86537 2.07389 2.06823 2.06811 2.07132 2.86631 2.07345 2.06684 2.06709 2.07310 2.92496 2.10160 2.07880 2.92194 2.07968 2.10144 2.92241 2.09207 2.09270 2.92167 2.09178 2.09097 2.09007 2.09825 2.71784 2.65328 2.06049 2.07079 2.01604 2.02327 2.07874 1.76802 1.86400 1.65945 2.03960 2.07882 2.03582 2.05726 2.19104 2.04736 2.04257 2.00132 2.16552 2.11634 2.06216 1.98447 2.03996 1.98463 2.05445 2.09683 2.02673 1.97894 2.05010 2.09071 2.05615 2.02753 2.04262 1.98632 2.04897 2.09584 2.03114 1.98688 2.06734 2.10082 2.04628 2.01344 2.03332 2.02891 2.22095 1.94203 1.89384 1.92502 1.90067 1.92967 1.87069 1.93369 1.88260 1.89805 1.93576 1.91355 1.89932 1.93004 1.90300 1.90465 1.93319 1.91473 1.87725 1.94524 1.89815 1.89769 1.91758 1.93286 1.87042 1.92490 1.92602 1.90677 1.92982 1.91022 1.86502 2.03304 2.17151 2.07862 2.04615 2.14918 2.08775 2.17146 2.01474 2.09689 0.04842 1.24794 2.24947 -2.83419 -2.30765 -1.10813 -0.19361 1.00046 -2.38986 -1.19579 2.00348 -3.08563 -0.77898 2.28863 1.54360 -1.67197 -2.93432 0.13330 0.02803 -2.40884 2.47840 0.03461 0.01448 -2.43558 2.46315 0.01033 -0.13543 3.00798 3.07996 -0.05982 0.97118 -1.11962 3.11932 -2.17599 2.01640 -0.02784 -0.95607 -3.07782 1.14822 2.19093 0.06918 -1.98797 -3.03798 0.10857 0.09769 -3.03895 3.07746 -0.06617 -3.06170 0.07521 -3.13185 0.01178 0.03194 -3.12428 -2.65089 -0.01166 -0.00408 2.63515 -2.64066 -0.03443 0.00285 2.60908 -0.95380 -3.08336 1.15392 1.13295 -0.99662 -3.04253 -3.09927 1.05434 -0.99156 0.93417 -1.18243 3.06959 3.02436 0.90776 -1.12340 -1.16088 3.00570 0.97454 0.95398 3.09127 -1.14631 3.06572 -1.08018 0.96543 -1.14772 0.98958 3.03518 -0.95197 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0.00036 0.00021 0.00034 0.00020 0.00033 -0.00056 -0.00067 -0.00054 -0.00065 -0.00061 -0.00072 0.00005 0.00007 0.00005 0.00006 0.00017 0.00019 0.00011 -0.00002 -0.00003 -0.00023 -0.00005 -0.00014 0.00004 0.00016 -0.00016 -0.00018 -0.00019 -0.00020 0.00004 0.00004 0.00002 -0.00034 -0.00034 -0.00036 -0.00002 -0.00004 -0.00005 0.00034 0.00032 0.00032 0.00022 0.00019 -0.00018 -0.00021 -0.00006 -0.00004 -0.00001 0.00002 0.00005 0.00004 -0.00001 -0.00004 0.00015 -0.00010 0.00007 -0.00018 0.00005 0.00020 0.00000 0.00015 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 -0.00004 0.00001 -0.00007 -0.00002 0.00002 0.00006 0.00010 0.00004 -0.00030 0.00016 0.00002 -0.00006 -0.00013 0.00015 0.00010 0.00004 0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00012 -0.00006 0.00002 0.00010 0.00015 -0.00006 0.00009 0.00025 -0.00030 -0.00040 0.00015 -0.00004 -0.00011 -0.00005 0.00002 0.00003 0.00000 0.00004 -0.00017 0.00011 0.00000 -0.00003 0.00006 0.00009 0.00000 -0.00009 0.00004 -0.00001 0.00004 -0.00007 0.00002 -0.00005 0.00003 -0.00004 -0.00008 -0.00001 0.00005 0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00133 0.00150 0.00126 0.00144 0.00127 0.00144 -0.00043 -0.00075 -0.00033 -0.00065 -0.00048 -0.00080 0.00021 0.00019 0.00021 0.00019 0.00032 0.00030 0.00022 0.00019 0.00013 0.00003 -0.00037 -0.00038 0.00020 0.00033 -0.00011 -0.00015 -0.00008 -0.00013 0.00003 0.00003 -0.00002 -0.00051 -0.00050 -0.00055 -0.00007 -0.00007 -0.00012 0.00045 0.00045 0.00040 0.00024 0.00028 -0.00033 -0.00029 -0.00017 -0.00012 0.00014 0.00010 0.00008 0.00003 0.00006 0.00002 -0.00007 -0.00021 0.00003 -0.00011 0.00003 0.00015 0.00004 0.00016 0.00000 0.00001 0.00004 0.00003 0.00003 0.00007 0.00000 0.00001 0.00004 0.00005 0.00003 0.00002 0.00008 0.00005 0.00005 0.00007 0.00005 0.00004 -0.00004 -0.00002 -0.00003 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 0.00003 0.00001 0.00002 0.00006 0.00004 0.00005 0.00009 0.00007 0.00008 -0.00006 -0.00011 -0.00002 -0.00007 -0.00006 -0.00002 -0.00002 0.00002 3.03727 3.39169 3.38680 3.31087 2.87295 2.87240 2.87516 2.85946 2.63056 1.93396 2.78943 2.80517 2.61205 2.56771 2.59853 2.59099 2.59091 2.86539 2.07388 2.06823 2.06811 2.07135 2.86628 2.07345 2.06684 2.06708 2.07310 2.92497 2.10161 2.07880 2.92196 2.07967 2.10144 2.92239 2.09207 2.09270 2.92166 2.09178 2.09097 2.09007 2.09825 2.71787 2.65326 2.06049 2.07079 2.01592 2.02321 2.07876 1.76813 1.86415 1.65939 2.03969 2.07908 2.03551 2.05686 2.19119 2.04731 2.04246 2.00126 2.16555 2.11636 2.06217 1.98450 2.03979 1.98474 2.05446 2.09680 2.02679 1.97903 2.05011 2.09061 2.05619 2.02752 2.04267 1.98625 2.04899 2.09579 2.03117 1.98684 2.06726 2.10081 2.04632 2.01346 2.03337 2.02889 2.22092 1.94204 1.89387 1.92504 1.90064 1.92962 1.87070 1.93370 1.88262 1.89805 1.93573 1.91351 1.89935 1.93006 1.90296 1.90465 1.93320 1.91475 1.87724 1.94523 1.89817 1.89764 1.91760 1.93287 1.87043 1.92490 1.92603 1.90677 1.92983 1.91022 1.86501 2.03305 2.17150 2.07862 2.04615 2.14916 2.08777 2.17145 2.01475 2.09690 0.04975 1.24945 2.25073 -2.83276 -2.30639 -1.10669 -0.19404 0.99971 -2.39018 -1.19643 2.00301 -3.08643 -0.77877 2.28882 1.54381 -1.67178 -2.93399 0.13360 0.02825 -2.40865 2.47853 0.03463 0.01411 -2.43597 2.46335 0.01066 -0.13553 3.00783 3.07988 -0.05995 0.97120 -1.11959 3.11930 -2.17650 2.01590 -0.02840 -0.95613 -3.07788 1.14811 2.19138 0.06963 -1.98757 -3.03774 0.10885 0.09736 -3.03924 3.07730 -0.06629 -3.06156 0.07532 -3.13177 0.01181 0.03200 -3.12426 -2.65096 -0.01187 -0.00405 2.63503 -2.64063 -0.03427 0.00289 2.60924 -0.95379 -3.08336 1.15396 1.13298 -0.99659 -3.04246 -3.09927 1.05435 -0.99152 0.93422 -1.18241 3.06962 3.02444 0.90782 -1.12335 -1.16081 3.00575 0.97459 0.95394 3.09125 -1.14634 3.06564 -1.08023 0.96537 -1.14779 0.98953 3.03512 -0.95194 -3.08702 1.14626 1.15333 -0.98175 -3.03165 -3.06692 1.08118 -0.96872 3.09986 -0.02619 -0.03662 3.12052 -0.01939 3.13753 3.10724 -0.01903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.004183 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.678686e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 2 3 4 5 9 10 11 12 13 30 14 15 19 13 19 13 21 10 22 23 24 25 12 26 27 28 29 16 31 32 17 33 34 18 35 36 18 37 38 39 40 20 21 41 42 1.6072 1.795 1.7921 1.752 1.5203 1.5201 1.5214 1.5131 1.392 1.0234 1.4761 1.4844 1.3823 1.3588 1.3751 1.3711 1.371 1.5163 1.0975 1.0945 1.0944 1.0961 1.5168 1.0972 1.0937 1.0939 1.097 1.5478 1.1121 1.1001 1.5462 1.1005 1.112 1.5465 1.1071 1.1074 1.5461 1.1069 1.1065 1.106 1.1103 1.4382 1.4041 1.0904 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 2 2 2 3 3 4 1 1 1 1 1 1 13 14 14 15 13 13 3 3 10 10 22 3 3 9 9 24 4 4 12 12 26 4 4 11 11 28 5 5 7 6 6 6 16 16 31 6 6 6 17 17 33 14 14 14 18 18 35 15 15 15 18 18 37 16 16 16 17 17 39 6 6 7 19 19 21 8 8 20 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 3 4 5 4 5 5 9 10 11 12 13 30 30 15 19 19 19 21 22 23 22 23 23 24 25 24 25 25 26 27 26 27 27 28 29 28 29 29 7 8 8 16 31 32 31 32 32 17 33 34 33 34 34 18 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 7 20 20 21 41 41 20 42 42 115.5104 115.9247 119.1031 101.3002 106.7996 95.0797 116.8602 119.1077 116.6438 117.8723 125.5372 117.3048 117.0307 114.6669 124.0752 121.2571 118.1533 113.7015 116.8811 113.7112 117.7114 120.1395 116.1233 113.3851 117.4622 119.7886 117.8087 116.1691 117.0337 113.8078 117.3974 120.0826 116.3755 113.8396 118.4498 120.3684 117.243 115.3618 116.5009 116.248 127.251 111.27 108.5093 110.2953 108.9001 110.562 107.1824 110.792 107.865 108.7503 110.9107 109.6386 108.823 110.5829 109.0338 109.1283 110.7638 109.7062 107.5588 111.4543 108.756 108.7296 109.8692 110.7448 107.167 110.2887 110.3529 109.2499 110.5703 109.4478 106.8577 116.4848 124.4185 119.0961 117.2359 123.1387 119.6195 124.4157 115.4363 120.1427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 30 30 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 19 19 13 13 21 21 13 13 22 22 23 23 26 26 27 27 6 6 6 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 6 6 7 7 19 19 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 6 6 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 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 13 13 19 19 13 13 21 21 10 10 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 9 10 9 10 9 10 11 12 11 12 11 12 13 30 13 30 13 30 22 23 24 25 26 27 28 29 7 8 7 8 16 31 32 16 31 32 17 33 34 17 33 34 7 20 7 20 5 8 6 20 5 7 20 42 24 25 24 25 28 29 28 29 18 35 36 18 35 36 18 35 36 18 37 38 18 37 38 18 37 38 17 39 40 17 39 40 17 39 40 16 39 40 16 39 40 16 39 40 21 41 21 41 8 42 8 2.7744 71.5019 128.8851 -162.3874 -132.2187 -63.4912 -11.093 57.3224 -136.9288 -68.5135 114.7911 -176.7936 -44.6322 131.1291 88.4418 -95.7968 -168.1239 7.6374 1.6063 -138.0165 142.0017 1.9827 0.8296 -139.5486 141.1281 0.592 -7.7593 172.3445 176.4689 -3.4272 55.6443 -64.1495 178.724 -124.675 115.5312 -1.5953 -54.7785 -176.3459 65.7882 125.5309 3.9635 -113.9024 -174.0634 6.2204 5.5972 -174.119 176.3257 -3.7913 -175.4227 4.3093 -179.442 0.6747 1.8303 -179.0081 -151.8847 -0.6681 -0.2338 150.9828 -151.2987 -1.9724 0.1632 149.4894 -54.6484 -176.6638 66.1145 64.9132 -57.1022 -174.3239 -177.5752 60.4095 -56.8123 53.5239 -67.7483 175.8747 173.2831 52.0109 -64.366 -66.5137 172.2141 55.8372 54.659 177.1169 -65.6785 175.6526 -61.8895 55.3151 -65.7594 56.6985 173.9031 -54.5438 -176.874 65.6746 66.0778 -56.2523 -173.7037 -175.727 61.9429 -55.5085 177.6126 -1.4944 -2.0966 178.7963 -1.1071 179.7683 178.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.1524609999998 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0.16567 0.16535 0.56488 0.56297 0.58239 0.26977 0.27970 0.28637 1.13248 0.85921 0.94591 1.00938 1.17486 1.09766 1.13477 0.42637 0.39897 0.42091 1.15979 0.83028 0.86241 0.89588 0.97307 0.99335 0.95953 0.23003 0.22112 0.23975 1.15977 0.83034 0.85631 0.90952 1.01180 0.94367 0.97172 0.30049 0.22119 0.22167 1.15924 0.83100 0.81107 0.86978 0.95931 0.95993 1.17195 0.18386 0.24801 0.49197 1.15927 0.83094 0.82237 0.75942 0.95168 0.95950 1.13530 0.07654 0.06498 0.36574 1.15962 0.83036 0.86920 0.75614 0.95201 1.06636 0.94750 0.10359 0.21733 0.34267 1.15972 0.83039 0.88400 0.73299 0.99240 1.04342 0.90163 0.04827 0.14963 0.28194 1.17428 0.81433 0.75058 0.59385 0.89886 0.81119 0.93655 0.10968 0.09194 0.20925 1.17429 0.81428 0.75165 0.59403 0.87002 0.84284 0.93084 0.07918 0.11160 0.20414 1.17429 0.81436 0.75009 0.58999 0.95546 0.88890 0.80060 0.22990 0.10270 0.09531 1.17429 0.81434 0.75020 0.59705 0.95881 0.85850 0.82721 0.22519 0.08635 0.11425 1.17444 0.81430 0.78545 0.21562 0.85339 0.88230 0.78658 0.01681 0.16385 0.17226 1.17432 0.81421 0.73067 0.65273 0.76345 0.95545 0.91095 0.07736 0.23085 0.12388 1.17431 0.81413 0.72735 0.68907 0.97950 0.80909 0.84503 0.21177 0.11403 0.10297 1.17427 0.81426 0.72462 0.60946 0.90785 0.89744 0.86392 0.17135 0.15287 0.06904 1.17427 0.81424 0.72418 0.61285 0.86502 0.92940 0.87469 0.05929 0.22407 0.11468 1.17428 0.81427 0.72366 0.61392 0.87611 0.88308 0.90604 0.09205 0.12844 0.18609 1.17444 0.81414 0.78046 0.24080 0.86794 0.89667 0.77852 -0.03691 -0.04013 0.18029 1.17423 0.81418 0.74591 0.47728 0.93808 0.89257 0.84056 0.16395 -0.02477 0.27849 1.17445 0.81410 0.77056 0.49544 0.86394 0.96950 0.74199 0.09942 0.15703 0.21110 0.51261 0.24512 0.51395 0.24893 0.51466 0.24673 0.51209 0.21130 0.51164 0.23396 0.51503 0.24882 0.51546 0.25035 0.50648 0.22384 0.47817 0.17897 0.51132 0.26606 0.51494 0.27621 0.49196 0.17897 0.51449 0.28383 0.51381 0.28151 0.51258 0.26545 0.51134 0.26518 0.51254 0.27624 0.51527 0.26398 0.51421 0.29324 0.51771 0.25979 0.51516 0.24549 3.1126 -2.0351 0.2094 3.7247 -112.9793 -131.5121 -131.1723 3.9173 6.2951 -3.1835 12.2419 -6.2908 -5.9511 3.9173 6.2951 -3.1835 47.5311 6.0226 -28.4290 7.6851 5.5722 -30.1898 0.9065 4.2349 -1.1450 14.7811 -5524.5081 -2005.8694 -1222.4747 -72.0180 88.0461 -18.5303 -79.1143 -81.3275 -129.4516 -1162.3245 -1132.1478 -536.6229 -41.3127 -6.1334 -22.5318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1524609999998 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.607236 0.000000 1.794965 2.879243 0.000000 1.792130 2.883309 2.773858 0.000000 1.752029 2.896903 2.847695 2.614833 0.000000 5.083833 4.749157 5.489608 6.791946 4.679567 0.000000 3.029164 3.233495 3.690804 4.609721 2.339198 2.344520 0.000000 4.015057 4.759421 4.885866 4.863943 2.346449 4.220020 2.445719 0.000000 2.828296 3.176194 1.520331 3.993330 4.079173 5.440781 4.206902 5.939009 0.000000 2.861312 3.613377 1.520080 4.198572 3.440199 4.699222 3.361943 4.911878 1.516291 0.000000 2.823425 3.189740 4.053541 1.521387 3.714723 7.565049 5.528141 5.792348 5.005245 5.472712 0.000000 2.834901 3.470549 3.360373 1.513109 4.067307 7.877344 5.849489 6.358306 4.218006 4.870301 1.516787 0.000000 2.800423 3.487947 3.689954 3.977987 1.392012 3.584883 1.358755 1.371109 4.645441 3.744770 4.962067 5.396177 0.000000 6.558343 6.182558 6.900924 8.256931 6.065247 1.476110 3.737627 5.243146 6.763566 5.982308 9.012750 9.352847 4.867226 0.000000 4.738748 4.101431 5.011670 6.512754 4.869082 1.484436 2.768688 5.094060 4.616529 4.240582 7.193354 7.365456 4.120599 2.492270 0.000000 7.305039 6.610656 7.826376 8.988182 6.992684 2.496459 4.722978 6.299598 7.565859 7.030885 9.531866 9.983818 5.874156 1.547822 2.960479 0.000000 5.696962 4.682787 6.190080 7.390032 5.968213 2.494775 3.986155 6.177821 5.684254 5.590303 7.804915 8.117721 5.263346 2.944719 1.546226 2.537732 0.000000 7.108675 6.188819 7.531102 8.823632 7.174451 2.929965 4.993991 6.979873 7.012051 6.759285 9.280967 9.621609 6.271987 2.543693 2.555374 1.546473 1.546080 0.000000 4.393183 4.396585 4.966823 5.963719 3.598094 1.382261 1.375079 2.841104 5.300108 4.376937 6.816507 7.209958 2.345250 2.525055 2.498709 3.630162 3.610609 4.231601 0.000000 5.314021 5.515852 5.967683 6.667737 4.109507 2.495293 2.425429 2.455020 6.513472 5.442042 7.527830 8.043859 2.717758 3.025268 3.847978 4.153732 4.798241 5.139383 1.438221 0.000000 5.092893 5.597075 5.862462 6.142331 3.565099 3.727573 2.750227 1.371037 6.710707 5.595871 7.027085 7.611237 2.295859 4.422930 4.915756 5.509647 5.922987 6.437984 2.426557 1.404056 0.000000 2.895439 2.648493 2.241562 4.231149 4.277049 5.061181 4.088181 6.084782 1.097454 2.247484 4.987103 4.407999 4.726792 6.372756 4.030367 6.979343 4.883591 6.279067 5.103359 6.427678 6.769021 0.000000 3.692523 4.081945 2.201698 4.525303 4.994111 6.457835 5.278962 6.913061 1.094459 2.272331 5.492976 4.450671 5.656619 7.731655 5.581236 8.531254 6.600300 7.899790 6.356416 7.551570 7.719504 1.860097 0.000000 3.734536 4.666111 2.197480 4.831723 4.081788 5.366092 4.107443 5.348584 2.268401 1.094395 6.211090 5.475331 4.357918 6.533417 5.045006 7.707184 6.464232 7.514946 5.005049 5.916225 5.998981 3.174970 2.609528 0.000000 2.959608 3.470484 2.246954 4.561155 3.213395 3.612245 2.460591 4.295726 2.247504 1.096094 5.760269 5.425636 3.124373 4.894036 3.267540 5.971049 4.699816 5.796495 3.336281 4.464199 4.788670 2.538006 3.175300 1.859351 0.000000 2.892046 2.671648 4.313414 2.244096 3.915140 7.167798 5.343443 5.894382 5.031396 5.605689 1.097225 2.244145 4.979423 8.584045 6.700775 8.944050 7.125042 8.610132 6.553780 7.353492 7.009985 4.773480 5.609232 6.477824 5.755122 0.000000 3.696001 4.160308 4.943216 2.203234 4.216761 8.305272 6.199823 6.067246 6.014462 6.363854 1.093722 2.271553 5.451411 9.728008 8.063746 10.255306 8.667906 10.107364 7.447029 7.995913 7.337686 6.052160 6.485998 7.034234 6.633363 1.861824 0.000000 3.712150 4.531296 3.946399 2.196350 4.747046 8.792104 6.690110 6.978991 4.862175 5.454555 2.274809 1.093858 6.123434 10.267082 8.327056 10.971932 9.149355 10.641983 8.061766 8.821596 8.284059 5.218275 4.917082 5.886649 6.127600 3.175149 2.618023 0.000000 2.939633 3.223968 3.203002 2.252673 4.487580 7.736318 5.915011 6.823097 3.666739 4.620868 2.242219 1.097037 5.709776 9.198428 7.032573 9.756210 7.708336 9.235746 7.249994 8.241580 7.988416 3.732216 3.795189 5.290171 5.218357 2.524093 3.166700 1.851490 0.000000 2.400410 3.674012 3.406536 2.541825 1.023401 5.585974 3.254355 2.484760 4.798989 4.160519 3.630023 4.049598 2.068793 6.920361 5.871576 7.874498 6.957496 8.137961 4.407342 4.669657 3.842437 5.108648 5.606226 4.643855 4.076014 4.053569 3.887296 4.549330 4.692420 0.000000 6.998032 6.694500 7.065148 8.740702 6.602876 2.111395 4.288490 5.900645 6.771981 5.955558 9.597310 9.780685 5.462962 1.112116 2.772606 2.178926 3.352147 2.814667 3.200413 3.756100 5.117932 6.444105 7.651411 6.380145 4.910775 9.213727 10.369013 10.660529 9.559168 7.476763 0.000000 6.978038 6.763271 7.389727 8.590086 6.215802 2.124966 3.993258 4.981461 7.438372 6.507127 9.381567 9.798059 4.900668 1.100054 3.435654 2.191326 3.943712 3.503751 2.634733 2.561406 3.937848 7.145319 8.426403 6.978377 5.416273 9.016750 10.006138 10.673098 9.755341 6.964858 1.780376 0.000000 3.679193 3.025394 4.041249 5.448800 4.008523 2.101669 2.235011 4.662103 3.731835 3.487160 6.122814 6.267346 3.502337 3.412515 1.100517 3.933833 2.194683 3.512587 2.543979 3.976319 4.781899 3.121358 4.750716 4.421840 2.608510 5.653812 7.019305 7.235654 5.939002 5.029132 3.759947 4.218990 0.000000 5.228969 4.730265 5.120899 7.018948 5.454870 2.121656 3.423742 5.748377 4.494904 4.088714 7.816813 7.792481 4.763767 2.791256 1.112037 3.396456 2.187056 2.853733 3.172142 4.466902 5.556776 3.998541 5.337195 4.745276 3.183360 7.393999 8.737700 8.699543 7.379711 6.454735 2.609185 3.779401 1.799300 0.000000 8.377733 7.713119 8.834525 10.066410 8.005932 3.440431 5.714286 7.147878 8.539246 7.954795 10.631502 11.077072 6.833122 2.176934 3.958087 1.107077 3.506297 2.197978 4.533485 4.854156 6.227059 7.975997 9.475193 8.558934 6.890828 10.048177 11.344118 12.057000 10.846015 8.865422 2.480925 2.521833 4.980258 4.211946 0.000000 7.220819 6.471209 7.985153 8.805321 6.820590 2.793769 4.692382 6.026152 7.873858 7.372073 9.225575 9.837143 5.702179 2.178407 3.375374 1.107409 2.824946 2.184693 3.630776 3.991966 5.236460 7.256876 8.891327 8.120777 6.316261 8.595927 9.871155 10.842104 9.683283 7.645536 3.090266 2.500454 4.155809 4.077615 1.786531 0.000000 5.496673 4.362547 6.301313 7.076772 5.711243 2.797020 3.913373 5.896749 5.986211 5.939898 7.327983 7.830920 5.041230 3.370838 2.171810 2.829758 1.106923 2.186082 3.615201 4.694720 5.695330 5.154260 6.956172 6.890741 5.067415 6.573995 8.119692 8.892160 7.498432 6.649759 4.048386 4.192476 2.468951 3.090389 3.851383 2.666993 0.000000 5.852834 4.698296 6.216088 7.506676 6.424669 3.438363 4.650323 6.962757 5.484521 5.660421 7.846834 8.040588 5.916118 3.940051 2.171147 3.505735 1.106492 2.196950 4.506560 5.785951 6.848069 4.571150 6.290911 6.557053 4.917063 7.122373 8.778468 9.074673 7.494887 7.431148 4.160489 4.983490 2.546901 2.477750 4.361049 3.846157 1.781185 0.000000 7.845264 6.771427 8.377980 9.503599 7.983833 3.935762 5.891827 7.817213 7.824738 7.702351 9.815843 10.232071 7.125542 3.507625 3.517145 2.191947 2.194372 1.106017 5.164489 6.007157 7.275313 7.004197 8.692232 8.505992 6.773644 9.055724 10.626445 11.282571 9.814475 8.935828 3.828096 4.353192 4.358784 3.864192 2.556278 2.507207 2.509689 2.558936 0.000000 7.543494 6.708805 7.713664 9.305439 7.677870 3.340401 5.464247 7.545047 7.039734 6.773348 9.866306 10.055788 6.795102 2.825365 2.843026 2.180980 2.183200 1.110346 4.719080 5.663056 6.997480 6.358433 7.838048 7.427118 5.851864 9.245989 10.745726 11.043721 9.605066 8.663011 2.640932 3.831013 3.864730 2.691820 2.499705 3.095925 3.098366 2.503071 1.780002 0.000000 6.379983 6.489499 6.988506 7.753726 5.198784 2.824867 3.431744 3.421610 7.439925 6.352435 8.583116 9.122949 3.807138 2.786003 4.297609 3.849967 5.072570 5.084296 2.229779 1.090362 2.161839 7.316082 8.467513 6.776012 5.335723 8.367465 9.038552 9.910089 9.298389 5.734336 3.510971 1.975587 4.661443 4.845646 4.336156 3.698871 5.018403 6.127638 5.903054 5.579470 0.000000 6.054084 6.617426 6.826647 6.943608 4.431296 4.650365 3.845456 2.090727 7.742770 6.581276 7.798871 8.441093 3.281094 5.125821 5.926177 6.177361 6.871745 7.254110 3.432518 2.171958 1.095814 7.843574 8.729060 6.897218 5.810522 7.834099 7.992659 9.050726 8.900056 4.517364 5.812023 4.451169 5.856179 6.548198 6.773743 5.846310 6.614846 7.839229 8.053842 7.821380 2.493289 0.000000 0.4694963 0.1724956 0.1486913 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 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= 14878 NPrTT= 74423 LenC2= 13009 LenP2D= 40263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.69D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1251.03843939970 -1250.79058312861 0.247856271089 -1251.27221664769 -0.481633519079 -1251.45408865954 -0.181872011846 -1251.53796369017 -0.083875030635 -1251.54730712154 -0.009343431374 -1251.54971214878 -0.002405027239 -1251.55015579742 -0.000443648639 -1251.55018644880 -0.000030651375 -1251.55018993712 -0.000003488319 -1251.55024799606 -0.000058058940 -1251.55024694953 0.000001046531 -1251.55024935593 -0.000002406409 -1251.55025077142 -0.000001415488 -1251.55025084883 -0.000000077413 -1251.55025085131 -0.000000002478 -1251.55025085179 -0.000000000473 -1251.55025085182 -0.000000000030 -1251.55025085177 0.000000000047 -1251.55025085 19 1.246714931604e+03 -6.871991468613e+03 2.403827647749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. 1.22458856e+00 -8.00665732e-01 8.23849353e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 7 7 7 7 7 7 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 -0.063822660 0.061531585 0.047658013 0.056642434 -0.076500984 -0.070782706 -0.000572639 0.004210848 0.001332267 0.001185086 0.004753029 0.009656893 0.003432846 0.006381968 0.013439529 0.003240951 0.011637408 -0.012761785 0.012338286 0.024367919 0.005540059 -0.018094796 -0.006067076 -0.006105493 -0.008130457 -0.009176917 0.012297176 0.008053319 -0.003632045 0.011066636 -0.010131968 0.005858300 -0.009558838 -0.009958424 -0.011158923 -0.005369481 0.018105635 -0.000427394 -0.002129736 -0.001285979 -0.000603598 0.012199370 -0.018619198 -0.005764154 0.006012079 0.004834496 0.003527833 -0.001807257 -0.003102101 -0.000634147 -0.005764447 0.004555063 -0.002243820 -0.007046518 -0.009497488 -0.010721096 0.007922496 0.008669361 -0.003266002 -0.000111709 -0.003959670 0.003641378 0.000732734 0.005321110 0.000900208 -0.007620301 0.001270529 0.002953323 0.001282766 -0.003837218 0.001131813 0.000927635 -0.005430868 -0.000019752 -0.006801572 0.007758692 -0.004384253 0.001748670 -0.002180416 -0.001664499 0.002373418 -0.002712583 0.003311875 0.001341048 0.006383937 0.006739962 0.001205923 0.003415275 -0.005334384 -0.004975704 -0.000388660 0.002641330 -0.003245592 -0.002279023 -0.006321015 -0.001789294 0.012244182 0.004192969 0.002502380 0.002342871 0.000209124 -0.001324746 0.001316005 -0.000360640 0.001707049 -0.001753944 0.000170091 0.000513843 0.000277286 0.000675891 0.002051719 -0.000478238 -0.000996139 0.001496435 0.000585725 0.000015858 -0.000389092 0.000072205 -0.001238241 0.002208758 0.003861368 0.003687361 0.000250943 0.000329671 -0.002024991 0.000116429 0.076500984 0.015235061 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1251.58936065321 -1251.58936847893 -0.000007825719 -1251.58945781565 -0.000089336717 -1251.58945876126 -0.000000945610 -1251.58945898282 -0.000000221567 -1251.58945999755 -0.000001014728 -1251.58946027948 -0.000000281925 -1251.58946028368 -0.000000004203 -1251.58946028389 -0.000000000211 -1251.58946028392 -0.000000000025 -1251.58946028400 -0.000000000085 -1251.58946028 11 1.246217674894e+03 -6.723278768068e+03 2.329744553363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.475388 -18.723250 -14.030637 -14.018060 -14.015279 -14.014345 -13.989118 -13.984919 -9.999108 -9.986041 -9.941616 -9.938961 -9.937741 -9.934601 -9.934117 -9.932898 -9.923088 -9.904893 -9.904498 -9.899932 -9.895659 -6.445933 -4.662444 -4.661991 -4.661353 -0.922434 -0.902990 -0.878281 -0.877437 -0.851290 -0.819417 -0.801251 -0.732024 -0.700887 -0.692273 -0.656085 -0.626364 -0.595324 -0.587422 -0.566590 -0.562396 -0.560048 -0.558486 -0.521791 -0.516770 -0.489323 -0.475382 -0.466350 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0.422133 0.428503 0.434854 0.450456 0.458862 0.463051 0.475514 0.479761 0.484526 0.504196 0.511328 0.515628 0.531448 0.534046 0.556728 0.566974 0.573750 0.575438 0.592427 0.611560 0.617661 0.622629 0.653798 0.656158 0.684796 0.693352 0.704784 0.746450 0.762722 0.780125 0.790790 0.798409 0.809392 0.819670 0.833953 0.844265 0.849318 0.868932 0.870964 0.874189 0.899291 0.908677 0.921921 0.934856 0.949398 0.959625 0.977635 0.997234 1.011258 1.012458 1.017309 1.030560 1.043128 1.056464 1.067013 1.099810 1.103668 1.107150 1.125346 1.137434 1.150205 1.176136 1.186730 1.190627 1.208195 1.227714 1.231192 1.257310 1.274150 1.309826 1.332100 1.351112 1.375458 1.385463 1.414554 1.456540 1.473846 1.500974 1.577669 1.651837 4.720875 4.750215 4.823280 6.326860 22.353246 22.449498 22.451784 22.462423 22.487149 22.539352 22.575148 22.586363 22.597281 22.601686 22.655212 22.669046 22.692807 31.470248 31.480923 31.508497 31.522903 31.558494 31.597684 41.529941 166.702594 106.133077 29.119146 22.046132 22.044273 22.047045 22.046914 22.044582 22.046145 15.957774 15.957542 15.958157 15.955934 15.957850 15.957396 15.957462 15.957094 15.957791 15.954429 15.957925 15.958450 15.957782 15.607359 14.671947 14.672687 14.674918 1.841824 1.915212 1.831583 1.770617 2.450919 2.051737 2.037399 1.522725 1.614999 1.580167 1.920695 1.634161 1.701353 1.644066 1.550040 1.586694 1.489844 1.403959 1.347917 1.723034 1.224826 1.399986 1.206082 1.361921 1.429614 1.206282 1.257173 1.242880 1.164483 1.318020 1.240613 1.248851 1.297441 1.278337 1.616142 1.966555 1.266284 1.092628 1.088205 1.453685 1.387817 1.193981 1.483328 1.627534 1.519704 1.293942 1.310982 1.336245 1.381858 1.803707 1.892955 2.012827 1.801594 1.926872 1.895428 1.963875 1.697421 1.699788 1.857228 2.979690 2.196635 2.167674 1.899512 1.459916 1.566587 1.354362 1.494614 1.320389 1.533003 1.687118 1.230750 1.108884 1.575159 1.368551 1.143596 1.206388 1.491305 1.492822 1.425639 1.513669 1.045047 1.546992 1.585922 1.631641 1.578410 1.445003 1.299000 1.327885 1.562864 1.386681 1.482050 1.618566 1.138917 1.264054 1.158058 1.193987 1.270337 1.628462 1.391940 1.455468 1.406694 1.515485 1.665153 1.373587 1.460076 1.533351 1.430043 1.322601 1.836503 1.442874 1.943830 1.722890 1.521472 1.735832 1.507716 1.559468 1.774245 1.751765 2.007037 2.128335 1.890410 2.005503 2.276577 1.852188 2.326559 2.095319 1.633967 2.537820 2.190628 2.022799 2.000380 2.139858 2.247727 2.470909 2.265817 2.197654 2.404344 2.217690 2.120566 2.128074 2.243345 2.191689 2.317596 2.546447 2.693611 2.112387 2.288462 2.427830 2.239101 2.340623 2.476127 2.271517 2.378634 2.144636 1.869827 2.126291 2.208487 2.386316 2.493606 2.528662 2.366806 2.484036 2.521212 2.554496 2.688191 2.559847 2.747137 2.730127 2.797352 2.592463 2.735192 2.871648 2.769310 2.862047 2.901640 2.961898 2.901978 2.853989 2.874636 2.821634 2.943825 2.941948 2.811589 2.696470 2.795075 2.637962 2.632457 2.679150 2.653066 2.631034 2.726121 2.785746 2.810128 2.735486 2.754837 2.845343 2.777331 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0.73115 0.64264 0.76565 0.95959 0.91328 0.06039 0.17849 0.14598 1.17430 0.81420 0.73059 0.65562 0.96957 0.77295 0.89782 0.18333 0.07253 0.14412 1.17430 0.81426 0.72496 0.61626 0.90260 0.87910 0.87659 0.15679 0.10460 0.12320 1.17429 0.81426 0.72449 0.61837 0.85933 0.92136 0.88010 0.05879 0.19318 0.13369 1.17430 0.81428 0.72340 0.62256 0.87058 0.86712 0.91736 0.09787 0.10517 0.21028 1.17442 0.81419 0.77869 0.23391 0.86250 0.90291 0.78269 -0.08626 0.01941 0.18600 1.17425 0.81424 0.74348 0.48180 0.93335 0.88125 0.84360 0.14907 0.00729 0.28421 1.17447 0.81413 0.77155 0.48455 0.86990 0.96155 0.73704 0.10238 0.15160 0.21848 0.50675 0.22012 0.51434 0.24339 0.51401 0.24070 0.50723 0.20679 0.50654 0.21566 0.51417 0.23568 0.51368 0.23860 0.51142 0.24295 0.47657 0.13937 0.51230 0.27553 0.51873 0.27274 0.50561 0.19690 0.51325 0.29076 0.51320 0.28602 0.51194 0.27638 0.51164 0.27051 0.51298 0.28177 0.51489 0.26113 0.51282 0.29814 0.51443 0.26718 0.51673 0.24639 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 P O N N N N N N 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 1.237905 -0.601264 -0.392217 -0.442399 -0.763549 -0.136699 -0.179708 -0.065379 -0.408340 -0.399400 -0.414714 -0.366680 0.083140 -0.385689 -0.415010 -0.372665 -0.377849 -0.402925 0.331551 -0.312531 -0.285632 0.273129 0.242268 0.245285 0.285976 0.277801 0.250151 0.247725 0.245629 0.384061 0.212166 0.208529 0.297493 0.195994 0.200776 0.211683 0.217848 0.205252 0.223984 0.189037 0.218386 0.236880 0.00000 1.27551865e+00 -8.59666973e-01 2.85656447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2420 -2.1851 0.7261 3.9765 -107.6545 -129.9710 -133.5255 4.4887 6.2977 -4.6672 16.0624 -6.2540 -9.8085 4.4887 6.2977 -4.6672 47.0645 7.9695 -17.4847 22.9593 2.5852 -39.8305 11.2204 7.5153 2.0803 16.6533 -6517.6273 -2130.2262 -982.1899 -0.2295 122.4891 58.3794 -114.6861 -79.5318 -150.6204 -1459.8216 -1334.8786 -538.0337 -46.2027 -20.3969 -36.0428 0 -1251.5894603 5.656E-9 1.196E-5 11.9420359,-4.6496746,-7.2923614,3.3372016,4.6822222,-3.4699186 C01 [X(C13H21N6O1P1)] 1.2755187 -0.859667 0.2856564 @ -0.000021893 -0.000027309 0.000048254 -0.000010001 -0.000008809 0.000002926 0.000057352 0.000015097 -0.000051934 -0.000010952 0.000015807 0.000011786 -0.000013778 -0.000024705 -0.000014916 -0.000006120 0.000018602 -0.000021628 0.000009162 0.000005909 0.000003121 -0.000001643 -0.000008109 -0.000009728 -0.000021642 -0.000005965 0.000016590 -0.000033809 0.000002930 -0.000005884 0.000010268 -0.000002239 -0.000012541 -0.000004805 -0.000001659 -0.000006785 0.000000704 0.000019185 0.000002044 -0.000008841 -0.000003245 0.000006684 0.000001545 0.000003665 0.000012554 -0.000003310 -0.000009470 -0.000002906 0.000007162 -0.000003765 -0.000002387 -0.000002816 0.000000716 0.000002148 0.000015308 -0.000012973 0.000003746 -0.000003099 0.000009796 -0.000007341 0.000012908 0.000003993 -0.000004098 0.000001604 0.000016922 0.000002029 0.000001981 0.000005138 0.000008778 0.000005047 0.000003758 0.000005384 0.000002499 0.000015311 0.000006260 -0.000002737 -0.000005797 -0.000001208 -0.000001769 -0.000001479 -0.000000792 0.000002128 0.000000302 0.000000190 0.000005986 -0.000001188 0.000006396 0.000005548 0.000006748 -0.000000210 0.000004210 -0.000000833 0.000003844 0.000002784 0.000000881 -0.000006944 -0.000000900 -0.000004195 -0.000002116 0.000000905 -0.000001599 0.000002639 -0.000000407 -0.000000582 0.000002317 0.000001594 -0.000003781 -0.000000997 0.000000358 -0.000005123 0.000001596 -0.000003700 -0.000003112 0.000008596 -0.000000526 -0.000006120 0.000004314 0.000000025 -0.000002586 0.000004008 0.000001685 -0.000001936 -0.000003685 0.000001985 0.000001818 -0.000010103 287.1524609999998 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000201093 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H21N6OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1524609999998 0 1 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13950.inp" -scrdir="/scratch/" chk=000201093-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 000201093 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 31 16 14 14 14 14 14 14 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 30.9737634 15.9949146 14.0030740 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 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 1 0 2 2 2 2 2 2 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 (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| 0.000214 0.000071 0.112149 0.026661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.044465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.7271119444 260 600 260 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 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 0 287.1524609999998 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.607235 0.000000 1.794964 2.879242 0.000000 1.792130 2.883309 2.773858 0.000000 1.752029 2.896903 2.847695 2.614832 0.000000 5.083833 4.749157 5.489607 6.791946 4.679568 0.000000 3.029163 3.233494 3.690803 4.609721 2.339198 2.344521 0.000000 4.015057 4.759421 4.885865 4.863942 2.346449 4.220020 2.445719 0.000000 2.828296 3.176194 1.520331 3.993330 4.079173 5.440780 4.206901 5.939008 0.000000 2.861312 3.613377 1.520080 4.198572 3.440199 4.699222 3.361942 4.911878 1.516290 0.000000 2.823426 3.189740 4.053541 1.521388 3.714723 7.565049 5.528141 5.792348 5.005245 5.472712 0.000000 2.834902 3.470549 3.360373 1.513109 4.067307 7.877345 5.849489 6.358306 4.218007 4.870301 1.516787 0.000000 2.800422 3.487947 3.689954 3.977987 1.392012 3.584884 1.358755 1.371110 4.645441 3.744769 4.962067 5.396177 0.000000 6.558342 6.182558 6.900923 8.256931 6.065247 1.476110 3.737628 5.243147 6.763565 5.982308 9.012750 9.352847 4.867226 0.000000 4.738747 4.101431 5.011669 6.512753 4.869082 1.484436 2.768688 5.094060 4.616529 4.240582 7.193354 7.365456 4.120598 2.492270 0.000000 7.305038 6.610655 7.826375 8.988181 6.992684 2.496458 4.722978 6.299598 7.565858 7.030884 9.531866 9.983817 5.874155 1.547821 2.960479 0.000000 5.696961 4.682787 6.190079 7.390031 5.968214 2.494776 3.986155 6.177822 5.684254 5.590303 7.804915 8.117721 5.263346 2.944719 1.546226 2.537733 0.000000 7.108675 6.188820 7.531102 8.823633 7.174451 2.929965 4.993992 6.979873 7.012051 6.759285 9.280967 9.621609 6.271988 2.543693 2.555375 1.546473 1.546081 0.000000 4.393182 4.396584 4.966823 5.963718 3.598093 1.382261 1.375079 2.841104 5.300107 4.376937 6.816507 7.209957 2.345249 2.525056 2.498708 3.630162 3.610608 4.231601 0.000000 5.314020 5.515852 5.967682 6.667737 4.109507 2.495293 2.425430 2.455021 6.513471 5.442042 7.527830 8.043859 2.717758 3.025268 3.847978 4.153731 4.798241 5.139383 1.438221 0.000000 5.092893 5.597076 5.862462 6.142331 3.565100 3.727573 2.750228 1.371038 6.710707 5.595871 7.027086 7.611237 2.295860 4.422930 4.915756 5.509647 5.922987 6.437984 2.426557 1.404056 0.000000 2.895439 2.648493 2.241561 4.231148 4.277048 5.061182 4.088180 6.084781 1.097454 2.247483 4.987102 4.407999 4.726792 6.372756 4.030367 6.979343 4.883591 6.279068 5.103359 6.427678 6.769021 0.000000 3.692523 4.081945 2.201698 4.525303 4.994111 6.457835 5.278962 6.913061 1.094459 2.272332 5.492976 4.450672 5.656619 7.731655 5.581236 8.531253 6.600299 7.899790 6.356416 7.551570 7.719504 1.860096 0.000000 3.734535 4.666111 2.197480 4.831722 4.081788 5.366092 4.107443 5.348584 2.268400 1.094395 6.211090 5.475331 4.357917 6.533417 5.045006 7.707183 6.464232 7.514946 5.005049 5.916225 5.998981 3.174969 2.609528 0.000000 2.959608 3.470485 2.246953 4.561155 3.213394 3.612245 2.460591 4.295726 2.247503 1.096093 5.760269 5.425636 3.124373 4.894036 3.267540 5.971049 4.699816 5.796495 3.336281 4.464199 4.788671 2.538005 3.175299 1.859351 0.000000 2.892046 2.671648 4.313413 2.244096 3.915140 7.167799 5.343443 5.894382 5.031396 5.605689 1.097224 2.244145 4.979423 8.584045 6.700775 8.944049 7.125042 8.610133 6.553780 7.353492 7.009985 4.773480 5.609233 6.477824 5.755122 0.000000 3.696001 4.160308 4.943216 2.203234 4.216761 8.305273 6.199823 6.067246 6.014462 6.363854 1.093722 2.271552 5.451411 9.728009 8.063746 10.255306 8.667906 10.107364 7.447028 7.995914 7.337687 6.052160 6.485998 7.034234 6.633363 1.861823 0.000000 3.712151 4.531296 3.946399 2.196350 4.747047 8.792104 6.690110 6.978991 4.862175 5.454555 2.274810 1.093858 6.123434 10.267082 8.327056 10.971932 9.149355 10.641983 8.061765 8.821597 8.284059 5.218274 4.917082 5.886649 6.127600 3.175149 2.618023 0.000000 2.939634 3.223968 3.203003 2.252673 4.487580 7.736319 5.915011 6.823097 3.666740 4.620868 2.242219 1.097036 5.709777 9.198429 7.032573 9.756211 7.708336 9.235747 7.249994 8.241581 7.988417 3.732216 3.795189 5.290171 5.218357 2.524093 3.166700 1.851490 0.000000 2.400410 3.674012 3.406536 2.541826 1.023401 5.585974 3.254355 2.484759 4.798989 4.160519 3.630024 4.049598 2.068792 6.920361 5.871576 7.874497 6.957496 8.137961 4.407341 4.669656 3.842437 5.108648 5.606226 4.643855 4.076014 4.053569 3.887296 4.549331 4.692421 0.000000 6.998032 6.694500 7.065147 8.740702 6.602877 2.111394 4.288490 5.900646 6.771980 5.955558 9.597311 9.780685 5.462962 1.112117 2.772606 2.178926 3.352147 2.814667 3.200413 3.756100 5.117932 6.444105 7.651411 6.380144 4.910775 9.213727 10.369014 10.660529 9.559168 7.476762 0.000000 6.978037 6.763271 7.389726 8.590086 6.215802 2.124966 3.993259 4.981460 7.438371 6.507126 9.381567 9.798058 4.900668 1.100055 3.435654 2.191326 3.943713 3.503752 2.634733 2.561405 3.937847 7.145319 8.426403 6.978377 5.416273 9.016750 10.006138 10.673097 9.755341 6.964857 1.780376 0.000000 3.679193 3.025394 4.041249 5.448800 4.008523 2.101669 2.235011 4.662103 3.731835 3.487160 6.122814 6.267346 3.502337 3.412515 1.100517 3.933833 2.194682 3.512588 2.543978 3.976320 4.781900 3.121358 4.750716 4.421840 2.608511 5.653813 7.019305 7.235654 5.939003 5.029132 3.759947 4.218990 0.000000 5.228968 4.730265 5.120899 7.018948 5.454870 2.121655 3.423742 5.748378 4.494903 4.088714 7.816813 7.792481 4.763767 2.791256 1.112037 3.396456 2.187056 2.853733 3.172141 4.466902 5.556776 3.998541 5.337195 4.745276 3.183360 7.393999 8.737700 8.699543 7.379711 6.454735 2.609185 3.779402 1.799299 0.000000 8.377733 7.713118 8.834525 10.066409 8.005931 3.440430 5.714286 7.147878 8.539245 7.954795 10.631502 11.077071 6.833121 2.176934 3.958086 1.107077 3.506297 2.197977 4.533485 4.854156 6.227058 7.975997 9.475193 8.558934 6.890827 10.048177 11.344118 12.057000 10.846015 8.865421 2.480925 2.521834 4.980258 4.211946 0.000000 7.220818 6.471209 7.985152 8.805320 6.820590 2.793769 4.692382 6.026152 7.873857 7.372072 9.225574 9.837143 5.702178 2.178407 3.375373 1.107409 2.824946 2.184693 3.630775 3.991966 5.236459 7.256876 8.891327 8.120777 6.316261 8.595927 9.871155 10.842104 9.683283 7.645535 3.090266 2.500455 4.155809 4.077615 1.786531 0.000000 5.496673 4.362548 6.301313 7.076772 5.711244 2.797020 3.913373 5.896750 5.986211 5.939898 7.327984 7.830920 5.041230 3.370837 2.171809 2.829758 1.106922 2.186083 3.615200 4.694720 5.695329 5.154260 6.956172 6.890741 5.067415 6.573995 8.119692 8.892160 7.498433 6.649759 4.048386 4.192475 2.468951 3.090388 3.851382 2.666992 0.000000 5.852834 4.698295 6.216087 7.506675 6.424669 3.438363 4.650323 6.962757 5.484521 5.660421 7.846833 8.040587 5.916117 3.940051 2.171147 3.505735 1.106492 2.196951 4.506559 5.785951 6.848069 4.571150 6.290910 6.557053 4.917063 7.122373 8.778467 9.074672 7.494887 7.431148 4.160489 4.983491 2.546900 2.477749 4.361049 3.846157 1.781185 0.000000 7.845265 6.771428 8.377980 9.503600 7.983833 3.935762 5.891828 7.817214 7.824738 7.702352 9.815844 10.232071 7.125542 3.507625 3.517145 2.191947 2.194373 1.106018 5.164489 6.007157 7.275313 7.004198 8.692232 8.505992 6.773644 9.055725 10.626446 11.282571 9.814476 8.935828 3.828097 4.353193 4.358784 3.864192 2.556278 2.507207 2.509689 2.558937 0.000000 7.543493 6.708805 7.713664 9.305438 7.677870 3.340400 5.464247 7.545047 7.039734 6.773348 9.866305 10.055788 6.795102 2.825364 2.843026 2.180980 2.183200 1.110345 4.719080 5.663056 6.997480 6.358433 7.838048 7.427117 5.851864 9.245989 10.745726 11.043721 9.605067 8.663011 2.640931 3.831013 3.864730 2.691820 2.499705 3.095925 3.098366 2.503071 1.780003 0.000000 6.379983 6.489500 6.988506 7.753726 5.198784 2.824868 3.431744 3.421611 7.439925 6.352434 8.583117 9.122950 3.807138 2.786003 4.297609 3.849967 5.072570 5.084297 2.229780 1.090362 2.161839 7.316082 8.467513 6.776012 5.335723 8.367465 9.038552 9.910090 9.298390 5.734336 3.510971 1.975587 4.661443 4.845647 4.336156 3.698870 5.018403 6.127639 5.903054 5.579470 0.000000 6.054083 6.617426 6.826647 6.943608 4.431296 4.650365 3.845456 2.090727 7.742769 6.581276 7.798872 8.441093 3.281094 5.125821 5.926176 6.177361 6.871745 7.254110 3.432518 2.171958 1.095814 7.843574 8.729059 6.897218 5.810521 7.834099 7.992660 9.050726 8.900057 4.517363 5.812023 4.451168 5.856179 6.548198 6.773742 5.846309 6.614845 7.839229 8.053842 7.821379 2.493288 0.000000 C13H21N6OP 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 0 287.1524609999998 AuxInfo=1/0/N:18,16,17,20,21,14,15,9,10,11,12,19,13,8,7,5,6,3,4,2,1/E:(2,3)(6,7)(8,9,10,11)(18,19)/CRV:4.3,5.3,12.3,13.3,14.2,15.2,20.1,21.4/rA:42P4O1NNNNN2N2CCCCC3CCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;;s3;s3s9;s4;s4s11;s5s7s8;s6;s6;s14;s15;s16s17;s6s7;s19;s8s20;s9;s9;s10;s10;s11;s11;s12;s12;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4694964 0.1724956 0.1486913 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= 14878 NPrTT= 74423 LenC2= 13009 LenP2D= 40263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.69D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1251.07299814628 -1250.64515121106 0.427846935223 -1251.17663547579 -0.531484264733 -1251.50864869761 -0.332013221812 -1251.56903829026 -0.060389592658 -1251.58502272403 -0.015984433769 -1251.58847559893 -0.003452874893 -1251.58919715643 -0.000721557505 -1251.58931487044 -0.000117714006 -1251.58933552941 -0.000020658975 -1251.58934271875 -0.000007189334 -1251.58940025319 -0.000057534442 -1251.58940204621 -0.000001793020 -1251.58940020530 0.000001840910 -1251.58940289238 -0.000002687079 -1251.58940298685 -0.000000094478 -1251.58940299065 -0.000000003799 -1251.58940299102 -0.000000000364 -1251.58940299106 -0.000000000045 -1251.58940299104 0.000000000025 -1251.58940299 20 1.246217836206e+03 -6.723279002148e+03 2.329744651006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 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= 402652500 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= 780000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.15D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.42D+02 2.50D+00. 126 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.36D-01 5.74D-02. 126 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.79D-04 1.24D-03. 82 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 3.54D-08 2.20D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.31D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.18D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.613 -3.938 215.687 8.411 -4.727 154.208 434.893 -37.550 409.669 8.876 -1.916 270.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5753.400S Sat Nov 4 10:41:49 2017 -76.47538 -18.72324 -14.03064 -14.01807 -14.01526 -14.01433 -13.98914 -13.98493 -9.99912 -9.98604 -9.94162 -9.93896 -9.93773 -9.93459 -9.93412 -9.93290 -9.92309 -9.90489 -9.90450 -9.89993 -9.89566 -6.44593 -4.66244 -4.66198 -4.66135 -0.92244 -0.90298 -0.87828 -0.87744 -0.85128 -0.81942 -0.80126 -0.73202 -0.70089 -0.69227 -0.65608 -0.62637 -0.59532 -0.58742 -0.56659 -0.56240 -0.56005 -0.55849 -0.52179 -0.51677 -0.48933 -0.47538 -0.46635 -0.44930 -0.44593 -0.43142 -0.42082 -0.41770 -0.41110 -0.40818 -0.40193 -0.38355 -0.37828 -0.37138 -0.36208 -0.35545 -0.34600 -0.33987 -0.33764 -0.32856 -0.31679 -0.31371 -0.30931 -0.30527 -0.29583 -0.28869 -0.28817 -0.28708 -0.27662 -0.25489 -0.24126 -0.23064 -0.20887 -0.20678 -0.19957 -0.19295 -0.18215 -0.05023 -0.03058 -0.01281 0.01796 0.03915 0.04168 0.05982 0.06465 0.07697 0.07891 0.08793 0.09052 0.09430 0.09522 0.10114 0.10597 0.11033 0.11528 0.11864 0.12113 0.12428 0.13713 0.13981 0.14619 0.15249 0.15568 0.16558 0.16984 0.17981 0.18173 0.18507 0.18899 0.19492 0.19600 0.20143 0.21026 0.21204 0.21663 0.21998 0.22557 0.23486 0.23926 0.24963 0.25174 0.26002 0.26602 0.27106 0.27551 0.27735 0.28885 0.29111 0.29901 0.30241 0.30577 0.31235 0.31536 0.31853 0.32339 0.33178 0.33883 0.34155 0.35062 0.35442 0.36126 0.36502 0.38008 0.38452 0.38937 0.39129 0.39764 0.40018 0.40883 0.41314 0.42215 0.42847 0.43483 0.45048 0.45886 0.46304 0.47548 0.47976 0.48450 0.50420 0.51135 0.51564 0.53146 0.53407 0.55675 0.56697 0.57374 0.57546 0.59242 0.61158 0.61767 0.62263 0.65383 0.65615 0.68479 0.69334 0.70481 0.74640 0.76272 0.78010 0.79081 0.79843 0.80936 0.81968 0.83396 0.84425 0.84932 0.86896 0.87095 0.87417 0.89924 0.90867 0.92193 0.93488 0.94939 0.95961 0.97763 0.99726 1.01125 1.01248 1.01733 1.03056 1.04312 1.05647 1.06701 1.09981 1.10366 1.10715 1.12534 1.13744 1.15020 1.17613 1.18674 1.19063 1.20821 1.22772 1.23118 1.25731 1.27415 1.30982 1.33209 1.35112 1.37546 1.38548 1.41460 1.45652 1.47387 1.50087 1.57762 1.65186 4.72085 4.75021 4.82327 6.32687 22.35325 22.44950 22.45180 22.46241 22.48715 22.53935 22.57515 22.58638 22.59728 22.60168 22.65521 22.66905 22.69281 31.47026 31.48092 31.50850 31.52290 31.55848 31.59767 41.52996 166.70260 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 P O N N N N N N 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 1.238556 -0.601340 -0.392556 -0.442432 -0.763672 -0.136735 -0.179780 -0.065231 -0.408317 -0.399404 -0.414778 -0.366594 0.082840 -0.385659 -0.415123 -0.372884 -0.377770 -0.402845 0.331727 -0.312288 -0.285786 0.273074 0.242275 0.245305 0.285942 0.277816 0.250150 0.247711 0.245562 0.384068 0.212156 0.208533 0.297501 0.196043 0.200808 0.211738 0.217858 0.205227 0.223985 0.189020 0.218383 0.236915 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 P O N N N N N N C C C C C C C C C C C C C 1.238556 -0.601340 -0.392556 -0.442432 -0.379604 -0.136735 -0.179780 -0.065231 0.107032 0.131843 0.113189 0.126679 0.082840 0.035030 0.078421 0.039662 0.045315 0.010160 0.331727 -0.093905 -0.048871 0.00000 1.26601065e+00 -8.21274737e-01 4.14084201e-01 2.67613440e+02 -3.93804068e+00 2.15686994e+02 8.41081363e+00 -4.72673400e+00 1.54207612e+02 -16.6021 -11.8964 -7.7133 -0.0017 -0.0011 0.0007 4.9691 17.0148 33.9837 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 -13.4284 14.1804 33.8171 37.3273 42.9953 57.5746 72.4540 115.7263 126.9644 147.4794 154.6311 166.2814 189.8239 204.9188 242.4536 258.6489 260.0818 302.9226 323.2614 334.9524 343.4133 378.7563 385.4645 427.0616 451.9290 455.2572 482.3717 487.9044 537.7658 578.9800 584.4881 629.8024 648.6984 682.0775 690.4791 766.9683 784.1045 791.8285 793.5294 796.2662 803.7185 807.2605 816.3686 831.3312 847.2728 877.3047 888.7060 899.2771 902.4043 931.3869 947.5770 956.3318 994.8651 996.3621 998.7592 1005.8661 1032.5958 1055.0265 1075.0802 1081.5279 1087.3532 1097.5384 1112.3636 1114.1467 1120.2841 1122.2180 1124.9701 1144.3220 1151.8763 1155.6162 1158.0339 1219.2883 1230.4217 1235.7830 1241.6545 1253.8900 1270.6089 1275.2258 1284.9815 1327.1619 1337.6013 1345.0173 1345.5162 1353.0652 1369.5749 1388.7518 1449.4016 1452.0242 1453.6063 1453.9725 1460.0627 1463.2627 1466.8319 1468.7538 1470.2283 1477.4616 1483.7612 1534.7194 1573.2310 2941.5286 2945.2359 2967.4505 2986.2691 2992.5966 3038.4023 3048.8650 3058.3940 3073.1086 3076.2951 3079.1648 3082.5537 3091.1662 3097.9535 3137.3856 3180.1615 3183.4260 3191.5355 3196.4053 3201.1896 3553.1589 3.2148 3.8808 4.0400 3.5539 4.1886 3.8153 4.0265 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