Gaussian 09 GINC-KIMIK2075 CBGUSER 000217861 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 234.1912999999999 0 1 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12752.inp" -scrdir="/scratch/" chk=000217861.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 000217861 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 4 11 12 16 18 19 15 17 5 6 7 10 8 20 21 9 22 23 9 24 25 26 27 11 15 14 13 28 29 16 30 31 17 32 35 33 34 36 37 38 39 40 41 42 1.4194 1.4022 1.4732 1.5016 1.4932 1.4942 1.346 1.3788 1.39 1.4873 1.4854 1.437 1.5423 1.1077 1.111 1.5412 1.1085 1.1104 1.5375 1.1077 1.1052 1.1075 1.1052 1.4426 1.4096 1.4088 1.5381 1.119 1.1116 1.5369 1.1068 1.1098 1.3897 1.0837 1.0946 1.1116 1.1124 1.0951 1.1027 1.0996 1.1019 1.1024 1.0995 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 4 4 11 16 16 18 15 1 1 5 4 4 7 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 5 5 11 1 1 10 1 1 1 13 13 28 12 12 12 16 16 30 11 11 17 3 3 10 2 2 2 13 13 33 3 3 14 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 18 19 19 17 5 6 6 7 10 10 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 14 14 13 28 29 28 29 29 16 30 31 30 31 31 17 32 32 10 35 35 13 33 34 33 34 34 14 36 36 37 38 39 38 39 39 40 41 42 41 42 42 107.9211 126.4311 125.2879 111.2481 110.2448 110.0986 119.1075 109.4432 125.1558 125.3676 123.239 107.73 129.0263 109.5224 111.4734 109.6064 109.9042 109.9843 106.3028 110.6187 110.5409 109.4028 109.9863 110.2008 105.99 112.0309 109.3144 109.5854 109.3792 109.954 106.4158 111.9931 109.2883 109.7411 109.5111 109.8524 106.2898 106.9507 135.2661 117.7831 107.9198 131.496 120.5766 111.1556 109.1807 109.4611 109.7548 110.8479 106.3111 111.2865 110.4146 109.593 109.5468 110.3205 105.5242 116.3965 121.5016 122.101 121.8463 117.1007 121.053 110.4202 113.0384 108.2215 109.286 109.3599 106.3832 124.2895 114.5177 121.1928 109.2 114.9695 108.8634 108.2176 107.0284 108.275 108.889 115.0421 109.1231 108.1246 106.8272 108.5261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 12 12 4 4 12 12 4 4 4 11 11 11 18 18 18 19 19 19 16 16 16 19 19 19 16 16 16 18 18 18 17 17 15 15 1 1 6 6 1 1 1 5 5 5 4 4 4 10 10 10 4 4 7 7 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 15 15 5 5 11 11 1 1 10 10 1 1 1 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 11 11 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 4 4 4 4 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 15 15 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 5 6 5 6 10 14 10 14 13 28 29 13 28 29 13 33 34 13 33 34 37 38 39 37 38 39 40 41 42 40 41 42 10 35 14 36 7 10 7 10 8 20 21 8 20 21 9 22 23 9 22 23 11 15 11 15 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 1 14 1 14 3 35 3 35 17 32 17 32 16 30 31 16 30 31 16 30 31 2 33 34 2 33 34 2 33 34 3 36 3 36 -1.9212 -179.9094 -175.2935 6.7184 1.7877 -179.2368 175.2553 -5.7692 88.674 -150.105 -34.1099 -83.5941 37.6269 153.622 -72.9442 49.828 167.3884 164.6176 -72.6102 44.9502 59.0422 -62.7831 175.5727 -178.4352 59.7394 -61.9047 -177.8883 60.5939 -61.6267 58.9998 -62.518 175.2614 -0.1842 179.8309 0.0651 -179.9423 -179.4576 1.266 -1.4747 179.2489 -166.5575 -44.712 72.6971 15.7691 137.6146 -104.9763 15.6211 137.6916 -105.9581 -165.2661 -43.1957 73.1546 -0.1516 179.9528 -179.3725 0.7318 -44.4341 76.9737 -166.7597 -167.2165 -45.8087 70.4579 76.0816 -162.5107 -46.244 -44.4835 77.0481 -166.7637 -166.8787 -45.347 70.8412 76.624 -161.8443 -45.6561 61.6108 -59.7926 -176.1725 -59.7597 178.8369 62.4569 -176.2738 62.3228 -54.0571 -1.0221 179.8692 178.8949 -0.2138 -179.8562 0.1281 0.2566 -179.7591 -178.7652 0.9091 0.1025 179.7768 175.8734 -62.2464 53.5779 54.9895 176.8698 -67.3059 -62.1453 59.7349 175.5592 -59.6351 175.4268 59.3426 177.9823 53.0442 -63.04 62.239 -62.6991 -178.7833 -0.0257 179.9822 -179.6978 0.31 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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= 12880 NPrTT= 64729 LenC2= 11493 LenP2D= 36744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.06D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00282 0.00409 0.00446 0.00518 0.00537 0.00626 0.00739 0.01162 0.01265 0.01292 0.01539 0.01724 0.01751 0.01880 0.02013 0.02076 0.02101 0.02149 0.02189 0.02724 0.02901 0.03189 0.03649 0.04069 0.04180 0.04370 0.04420 0.04794 0.04831 0.05264 0.05308 0.05481 0.05855 0.05902 0.06821 0.06897 0.07097 0.07269 0.07381 0.08101 0.08120 0.08180 0.08962 0.09045 0.09134 0.09251 0.09531 0.11226 0.11979 0.12166 0.12720 0.12955 0.14812 0.15677 0.16000 0.16000 0.16004 0.16021 0.16042 0.16083 0.16179 0.17861 0.18425 0.18885 0.19477 0.21442 0.22300 0.22630 0.23260 0.24192 0.24518 0.24759 0.24871 0.24969 0.25401 0.27409 0.27558 0.27756 0.28263 0.28506 0.31399 0.31753 0.32331 0.32450 0.32463 0.32505 0.32549 0.32628 0.32753 0.32788 0.32838 0.32855 0.32859 0.32928 0.33075 0.33111 0.33215 0.33306 0.33406 0.33479 0.33609 0.33724 0.33816 0.34175 0.34250 0.34321 0.34745 0.35234 0.35709 0.36693 0.37759 0.41406 0.41692 0.42677 0.43473 0.45248 0.46720 0.48263 0.53560 RFO step: Lambda=-1.02998126D-07. 1 2 0.00062565 0.00000017 0.00000010 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.67589 2.63965 2.77805 2.80663 2.79450 2.79355 2.57421 2.60396 2.63753 2.84446 2.85565 2.73628 2.93690 2.09528 2.09940 2.93427 2.09327 2.09824 2.92798 2.09400 2.09075 2.09480 2.09096 2.72851 2.68065 2.66792 2.92573 2.08702 2.08921 2.91796 2.09284 2.08970 2.66694 2.06896 2.07264 2.11768 2.09427 2.07109 2.08504 2.11600 2.08723 2.08774 2.11580 2.08732 1.88840 2.20781 2.18344 1.97214 1.95858 1.94543 2.06019 1.91743 2.17321 2.19232 2.14469 1.86513 2.27333 1.90810 1.94544 1.92605 1.91587 1.91264 1.85511 1.92539 1.93152 1.92567 1.91724 1.91156 1.85109 1.95146 1.90488 1.90912 1.90252 1.92395 1.87001 1.94849 1.90796 1.91680 1.90232 1.91768 1.86879 1.86972 2.36148 2.05196 1.88399 2.29309 2.10609 1.97593 1.90609 1.89736 1.89191 1.92092 1.86860 1.94605 1.92379 1.90368 1.90014 1.93137 1.85680 2.03159 2.14502 2.10654 2.14112 2.02467 2.11739 1.96903 1.94765 1.87552 1.90567 1.90070 1.86141 2.17541 2.01158 2.09619 1.93139 1.96999 1.91061 1.88369 1.87982 1.88561 1.91257 1.97930 1.91695 1.88165 1.88464 1.88611 -0.01417 -3.13429 -3.06878 0.09429 0.01076 -3.13730 3.06688 -0.08117 1.54254 -2.63105 -0.59787 -1.49801 0.61159 2.64477 -1.24844 0.90468 2.93948 2.81701 -1.31306 0.72174 1.02283 -1.09027 3.09207 -3.03568 1.13440 -0.96645 -3.06114 1.11869 -0.99353 0.99006 -1.11329 3.05768 -0.00171 3.14059 0.00065 -3.14026 -3.12189 0.01161 -0.00206 3.13144 -2.90973 -0.78847 1.26863 0.25671 2.37796 -1.84812 0.26964 2.39510 -1.84481 -2.86181 -0.73635 1.30694 -0.00483 -3.13854 3.12786 -0.00585 -0.78043 1.32580 -2.91657 -2.91946 -0.81323 1.22758 1.33257 -2.84439 -0.80358 -0.79520 1.31093 -2.92673 -2.92909 -0.82296 1.22256 1.32762 -2.84943 -0.80391 1.10089 -1.00853 -3.05127 -1.00671 -3.11613 1.12431 -3.05465 1.11912 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0.00005 0.00001 -0.00005 -0.00003 0.00000 0.00003 -0.00005 0.00004 -0.00001 0.00004 -0.00008 0.00006 -0.00002 0.00007 -0.00005 0.00006 -0.00012 0.00006 -0.00005 -0.00001 0.00010 -0.00005 -0.00002 0.00004 -0.00007 -0.00002 -0.00003 0.00009 0.00000 0.00004 -0.00002 -0.00009 0.00010 0.00002 0.00004 -0.00005 0.00020 -0.00009 -0.00006 -0.00005 -0.00006 0.00005 -0.00002 0.00006 -0.00004 -0.00002 -0.00020 0.00007 0.00007 -0.00001 0.00010 0.00005 -0.00023 0.00004 0.00003 -0.00001 0.00012 -0.00025 -0.00015 -0.00019 -0.00008 0.00036 0.00029 0.00029 0.00022 0.00029 0.00019 0.00028 0.00037 0.00027 0.00036 -0.00043 -0.00041 -0.00043 -0.00040 -0.00038 -0.00041 -0.00033 -0.00027 -0.00032 -0.00018 -0.00012 -0.00017 -0.00013 -0.00005 -0.00008 -0.00029 -0.00021 -0.00024 -0.00005 0.00026 -0.00006 0.00010 0.00010 0.00004 -0.00001 -0.00007 -0.00034 -0.00042 -0.00045 -0.00022 -0.00029 -0.00033 0.00027 0.00027 0.00029 0.00034 0.00034 0.00036 0.00018 0.00001 0.00011 -0.00006 0.00014 0.00015 0.00016 0.00015 0.00015 0.00016 0.00021 0.00022 0.00023 -0.00029 -0.00025 -0.00015 -0.00028 -0.00024 -0.00014 -0.00031 -0.00027 -0.00017 0.00014 0.00009 0.00004 0.00011 0.00006 0.00001 0.00010 0.00005 0.00000 -0.00033 -0.00027 -0.00020 -0.00013 0.00033 0.00000 0.00014 -0.00018 0.00011 0.00011 0.00003 0.00002 -0.00069 -0.00065 -0.00063 -0.00061 -0.00056 -0.00055 -0.00062 -0.00057 -0.00055 0.00022 0.00024 0.00023 0.00024 0.00026 0.00025 0.00014 0.00015 0.00015 0.00007 -0.00010 0.00008 -0.00009 2.67583 2.63957 2.77806 2.80679 2.79460 2.79363 2.57421 2.60405 2.63760 2.84451 2.85573 2.73630 2.93691 2.09532 2.09942 2.93428 2.09328 2.09826 2.92797 2.09402 2.09079 2.09482 2.09099 2.72849 2.68076 2.66796 2.92554 2.08690 2.08920 2.91798 2.09284 2.08969 2.66698 2.06907 2.07267 2.11770 2.09422 2.07108 2.08499 2.11613 2.08725 2.08775 2.11591 2.08731 1.88838 2.20778 2.18348 1.97230 1.95872 1.94523 2.06019 1.91746 2.17315 2.19236 2.14466 1.86508 2.27341 1.90806 1.94548 1.92608 1.91580 1.91273 1.85505 1.92531 1.93153 1.92569 1.91728 1.91158 1.85109 1.95150 1.90489 1.90907 1.90250 1.92394 1.87004 1.94844 1.90800 1.91679 1.90235 1.91760 1.86886 1.86970 2.36155 2.05191 1.88404 2.29297 2.10615 1.97588 1.90608 1.89746 1.89185 1.92091 1.86864 1.94598 1.92377 1.90365 1.90022 1.93137 1.85684 2.03158 2.14493 2.10665 2.14114 2.02471 2.11734 1.96923 1.94756 1.87546 1.90562 1.90065 1.86147 2.17539 2.01164 2.09615 1.93137 1.96978 1.91068 1.88376 1.87981 1.88572 1.91262 1.97908 1.91699 1.88168 1.88463 1.88623 -0.01442 -3.13443 -3.06896 0.09421 0.01112 -3.13702 3.06718 -0.08096 1.54284 -2.63086 -0.59759 -1.49763 0.61186 2.64513 -1.24886 0.90427 2.93905 2.81661 -1.31344 0.72133 1.02250 -1.09054 3.09175 -3.03586 1.13428 -0.96661 -3.06127 1.11864 -0.99361 0.98977 -1.11351 3.05743 -0.00176 3.14085 0.00058 -3.14016 -3.12179 0.01165 -0.00207 3.13137 -2.91007 -0.78889 1.26818 0.25649 2.37767 -1.84845 0.26990 2.39537 -1.84452 -2.86147 -0.73600 1.30730 -0.00465 -3.13853 3.12797 -0.00591 -0.78028 1.32595 -2.91642 -2.91931 -0.81307 1.22775 1.33278 -2.84417 -0.80335 -0.79550 1.31068 -2.92689 -2.92937 -0.82320 1.22242 1.32731 -2.84970 -0.80408 1.10103 -1.00845 -3.05123 -1.00660 -3.11607 1.12433 -3.05455 1.11917 -0.92362 -0.00404 -3.13992 3.13143 -0.00445 3.13693 -0.00573 0.00366 -3.13900 -3.13101 0.00178 0.00334 3.13614 2.96926 -1.20140 0.83115 0.85174 2.96426 -1.28637 -1.18658 0.92595 2.95850 -1.06688 3.04009 1.01386 3.09010 0.91389 -1.11234 1.05523 -1.12099 3.13597 -0.00140 3.13930 -3.13440 0.00630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.002214 0.000626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.233684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 16 16 17 18 18 18 19 19 19 4 11 12 16 18 19 15 17 5 6 7 10 8 20 21 9 22 23 9 24 25 26 27 11 15 14 13 28 29 16 30 31 17 32 35 33 34 36 37 38 39 40 41 42 1.416 1.3968 1.4701 1.4852 1.4788 1.4783 1.3622 1.378 1.3957 1.5052 1.5111 1.448 1.5541 1.1088 1.111 1.5527 1.1077 1.1103 1.5494 1.1081 1.1064 1.1085 1.1065 1.4439 1.4185 1.4118 1.5482 1.1044 1.1056 1.5441 1.1075 1.1058 1.4113 1.0948 1.0968 1.1206 1.1082 1.096 1.1034 1.1197 1.1045 1.1048 1.1196 1.1046 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A81 A82 4 4 11 16 16 18 15 1 1 5 4 4 7 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 5 5 11 1 1 10 1 1 1 13 13 28 12 12 12 16 16 30 11 11 17 3 3 10 2 2 2 13 13 33 3 3 14 2 2 2 37 37 38 2 2 2 40 40 41 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 18 19 19 17 5 6 6 7 10 10 8 20 21 20 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 11 15 15 10 14 14 13 28 29 28 29 29 16 30 31 30 31 31 17 32 32 10 35 35 13 33 34 33 34 34 14 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.1976 126.498 125.102 112.9955 112.2183 111.4652 118.0403 109.8606 124.516 125.6108 122.8817 106.864 130.2523 109.3259 111.4654 110.3547 109.7712 109.586 106.2901 110.3168 110.6679 110.3329 109.85 109.5242 106.0597 111.8102 109.1414 109.3847 109.0066 110.234 107.1438 111.64 109.318 109.8244 108.9948 109.8747 107.074 107.1273 135.303 117.5684 107.9445 131.3844 120.6701 113.2124 109.2109 108.7108 108.3982 110.0608 107.063 111.5003 110.2249 109.0729 108.8697 110.6595 106.3868 116.4017 122.9003 120.696 122.6772 116.0053 121.3175 112.8173 111.5922 107.4596 109.1868 108.9022 106.651 124.6419 115.255 120.103 110.6606 112.8719 109.4698 107.9276 107.7058 108.0376 109.582 113.4056 109.8331 107.8107 107.982 108.0664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 12 12 4 4 12 12 4 4 4 11 11 11 18 18 18 19 19 19 16 16 16 19 19 19 16 16 16 18 18 18 17 17 15 15 1 1 6 6 1 1 1 5 5 5 4 4 4 10 10 10 4 4 7 7 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 15 15 5 5 11 11 1 1 10 10 1 1 1 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 11 11 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 4 4 4 4 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 15 15 17 17 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 5 6 5 6 10 14 10 14 13 28 29 13 28 29 13 33 34 13 33 34 37 38 39 37 38 39 40 41 42 40 41 42 10 35 14 36 7 10 7 10 8 20 21 8 20 21 9 22 23 9 22 23 11 15 11 15 9 24 25 9 24 25 9 24 25 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 1 14 1 14 3 35 3 35 17 32 17 32 16 30 31 16 30 31 16 30 31 2 33 34 2 33 34 2 33 34 3 36 3 -0.8117 -179.5815 -175.8279 5.4022 0.6162 -179.7543 175.7195 -4.651 88.3811 -150.7479 -34.2554 -85.8294 35.0416 151.5341 -71.5301 51.8346 168.4199 161.4026 -75.2327 41.3525 58.6041 -62.4677 177.1626 -173.9318 64.9963 -55.3734 -175.3906 64.0961 -56.9248 56.7262 -63.7871 175.192 -0.098 179.9426 0.037 -179.9234 -178.871 0.6652 -0.1178 179.4185 -166.715 -45.1758 72.6873 14.7081 136.2473 -105.8896 15.449 137.229 -105.6995 -163.9695 -42.1895 74.882 -0.2767 -179.8248 179.2131 -0.3351 -44.7152 75.9628 -167.1074 -167.2726 -46.5946 70.3352 76.3505 -162.9715 -46.0417 -45.5618 75.1106 -167.6895 -167.8245 -47.1521 70.0478 76.0672 -163.2604 -46.0604 63.0762 -57.7848 -174.8251 -57.6803 -178.5413 64.4185 -175.0184 64.1206 -52.9196 -0.2123 -179.8891 179.4292 -0.2476 179.7144 -0.3283 0.2015 -179.8412 -179.4004 0.0961 0.1898 179.6863 170.1659 -68.7982 47.6575 48.8363 169.8721 -73.6722 -67.9503 53.0856 169.5413 -61.1407 174.1703 58.0765 177.0361 52.3471 -63.7468 60.4521 -64.2369 179.6693 -0.0843 179.8742 -179.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1912999999999 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.299180 0.000000 4.175011 7.091029 0.000000 1.419360 5.507315 4.627206 0.000000 2.293506 6.552353 3.808707 1.390008 0.000000 2.580217 5.940295 6.103393 1.487262 2.556808 0.000000 3.718224 7.948441 4.706859 2.530255 1.485440 3.065389 0.000000 3.833161 7.380909 6.641607 2.474622 2.847290 1.542313 2.552234 0.000000 4.223307 8.257298 6.119077 2.826080 2.488811 2.553731 1.541193 1.537482 0.000000 2.300469 6.248999 2.408509 2.283314 1.436962 3.727161 2.638089 4.255019 3.878647 0.000000 1.402183 4.861039 2.795456 2.281556 2.314060 3.719137 3.771082 4.698378 4.717518 1.442648 0.000000 1.473220 2.975853 5.300938 2.582345 3.717591 3.153897 5.074329 4.621186 5.334296 3.727569 2.554049 0.000000 2.484330 2.495482 5.857596 3.395589 4.457833 3.822191 5.740652 5.111767 6.042088 4.445999 3.325303 1.538146 0.000000 2.562889 4.675811 2.447681 3.670542 3.652668 5.067648 5.053240 6.101111 6.097051 2.476608 1.408779 3.192070 3.772988 0.000000 3.615137 7.209238 1.345958 3.681500 2.632465 5.095522 3.377606 5.448021 4.821265 1.409645 2.442167 4.961762 5.594212 2.816564 0.000000 3.842978 1.501647 7.150723 4.790270 5.938887 4.989706 7.214521 6.334106 7.384826 5.908685 4.680040 2.538568 1.536893 4.880882 7.021681 0.000000 3.741972 5.941741 1.378779 4.593735 4.170965 6.066550 5.367125 6.890486 6.629984 2.760465 2.378362 4.558386 5.069814 1.389676 2.349067 6.196207 0.000000 4.801951 1.493227 6.745491 6.092918 6.917656 6.774401 8.346814 8.126308 8.891689 6.357286 4.981941 3.774684 3.080083 4.457517 7.088081 2.471825 5.516431 0.000000 5.628915 1.494185 8.516794 6.770730 7.901172 7.012815 9.267613 8.475466 9.439297 7.670381 6.279734 4.215079 3.802756 6.080159 8.653365 2.457711 7.329657 2.448618 0.000000 2.837836 5.396044 6.666369 2.155258 3.368830 1.107711 3.978762 2.183809 3.498867 4.379044 4.114075 2.954433 3.252592 5.353592 5.766703 4.263626 6.470876 6.290950 6.388756 0.000000 2.981199 6.094565 6.578583 2.134258 3.177003 1.110963 3.655350 2.187271 2.940927 4.265795 4.161120 3.353351 4.307225 5.443612 5.615775 5.284224 6.482668 7.085157 7.028632 1.775435 0.000000 4.372889 8.666295 4.571804 3.341291 2.142638 3.977316 1.108525 3.498521 2.184488 2.891054 4.183501 5.787657 6.591582 5.329408 3.249157 8.063835 5.420993 9.019006 9.993716 4.967257 4.374455 0.000000 4.270064 8.329257 4.880523 3.156404 2.129682 3.662997 1.110436 2.946705 2.188669 3.046055 4.221977 5.598657 6.002819 5.425299 3.577395 7.507643 5.630651 8.602600 9.691805 4.385502 4.446987 1.772025 0.000000 4.122966 7.476172 6.721466 2.860877 3.116068 2.176233 2.791308 1.107742 2.172833 4.425919 4.896142 4.892843 5.064929 6.253740 5.546413 6.318718 6.995948 8.096306 8.616568 2.425837 3.082476 3.843198 2.757163 0.000000 4.709942 7.951950 7.710940 3.420233 3.904870 2.177856 3.506211 1.105224 2.178341 5.315878 5.692108 5.301162 5.784987 7.088704 6.514831 6.848263 7.932593 8.827035 8.916833 2.585968 2.434354 4.336878 3.897414 1.772174 0.000000 4.391414 8.404999 6.340237 3.101735 2.877447 2.794950 2.174752 2.174373 1.107526 4.159895 4.913486 5.445102 6.385403 6.255584 5.092052 7.651822 6.808268 9.136094 9.517701 3.844780 2.752301 2.423373 3.081465 3.088447 2.526018 0.000000 5.286386 9.282549 6.880105 3.882860 3.431115 3.506737 2.178860 2.177028 1.105208 4.763924 5.720692 6.391977 7.002902 7.081756 5.545224 8.343065 7.517693 9.897107 10.460012 4.335609 3.891241 2.591470 2.435826 2.523508 2.477115 1.770530 0.000000 2.122691 2.570717 5.245483 3.422926 4.383737 4.132971 5.809019 5.611938 6.176228 4.096611 2.745561 1.119010 2.186685 2.922827 5.155005 2.748006 4.295354 3.313027 3.770724 4.030428 4.168788 6.383456 6.392129 5.947987 6.292040 6.170993 7.262358 0.000000 2.120657 3.389910 6.183853 2.763637 4.074110 2.822341 5.267175 4.359238 5.208022 4.392040 3.405774 1.111583 2.195105 4.183422 5.711104 2.819264 5.527723 4.490175 4.339115 2.546535 2.734378 6.002521 5.892661 4.784285 4.837315 5.194924 6.251797 1.785074 0.000000 2.769095 3.451497 6.256824 3.221354 4.305176 3.357765 5.396410 4.461468 5.556574 4.580668 3.741832 2.186024 1.106849 4.454737 5.795441 2.173812 5.669523 4.035510 4.612209 2.602903 4.018517 6.359774 5.545578 4.262381 5.081903 6.030051 6.425706 3.109361 2.539794 0.000000 2.690427 2.771861 5.231867 3.706456 4.483974 4.441278 5.807487 5.600728 6.368816 4.182699 3.056819 2.177715 1.109810 3.231479 5.133240 2.185948 4.399432 2.777217 4.207679 4.008732 5.049023 6.602416 5.945601 5.437522 6.404047 6.795527 7.304809 2.567101 3.107285 1.764750 0.000000 2.906865 3.829152 3.428169 4.227975 4.493805 5.486079 5.948962 6.684863 6.858627 3.468409 2.180492 3.008048 3.478916 1.083705 3.899946 4.298108 2.169385 3.535257 5.176428 5.608090 5.782444 6.296546 6.344785 6.847532 7.607809 6.979569 7.883778 2.442636 4.018870 4.363498 2.949393 0.000000 4.651064 2.190257 7.741312 5.493927 6.584381 5.637105 7.793136 6.844089 7.976454 6.565955 5.412584 3.495237 2.174014 5.578394 7.628320 1.111637 6.812263 2.699303 2.859243 4.799893 6.059242 8.701448 7.948554 6.664034 7.340800 8.359428 8.866229 3.788360 3.805253 2.458808 2.534551 5.017564 0.000000 4.157186 2.130048 7.853451 4.924002 6.206185 4.821600 7.394769 6.185799 7.338595 6.381302 5.216766 2.773660 2.175555 5.592758 7.602128 1.112422 6.957302 3.411551 2.566230 4.019497 4.947646 8.264058 7.772415 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5.019669 4.303664 6.745387 9.333467 2.808085 7.959488 2.787963 1.119635 7.039176 7.822854 10.789464 10.390930 9.226728 9.593401 10.299085 11.196722 4.650267 5.211536 4.946516 4.662037 5.831409 2.779347 2.916271 10.386169 8.112214 3.818026 2.670026 3.090949 1.797451 0.000000 5.641993 2.124471 8.771413 6.713171 7.915471 6.823210 9.262953 8.329403 9.291194 7.770812 6.401245 4.196049 4.003870 6.304528 8.819410 2.690961 7.615872 3.399345 1.104565 6.243764 6.683541 9.966302 9.795586 8.590750 8.677890 9.227716 10.322896 3.744985 4.113005 4.685171 4.660722 5.448634 3.255213 2.301027 9.859750 7.889057 4.236315 3.809822 3.651208 1.787196 1.800194 0.000000 0.5148841 0.2363739 0.1685684 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= 230 230 230 230 230 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 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= 12880 NPrTT= 64729 LenC2= 11488 LenP2D= 36656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.339928515962 -786.423899931597 -0.083971415635 -786.617025176545 -0.193125244948 -786.621222978082 -0.004197801537 -786.668798098693 -0.047575120611 -786.670632235738 -0.001834137045 -786.670784850095 -0.000152614357 -786.670810276498 -0.000025426402 -786.670813928042 -0.000003651544 -786.670622350557 0.000191577485 -786.670622720684 -0.000000370127 -786.670622714840 0.000000005844 -786.670622892222 -0.000000177382 -786.670622904169 -0.000000011947 -786.670622904265 -0.000000000096 -786.670622904332 -0.000000000067 -786.670622904337 -0.000000000005 -786.670622904 17 7.829126735783e+02 -4.688628041658e+03 1.688283226606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51734828e+00 2.11230784e+00 1.51897473e-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 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 1 1 1 1 -0.002917879 -0.001472635 -0.000631061 0.012547147 0.006887370 0.011904512 0.001836798 -0.014687546 0.000107043 0.004207758 -0.011235572 -0.001235872 0.004832279 -0.002513758 -0.000409097 0.005900014 0.006331428 -0.003432104 -0.011480529 -0.000332712 0.003294868 -0.000504302 0.005678104 0.003107438 -0.006593408 0.002047162 -0.002005352 0.007368142 0.004867962 -0.000778318 -0.000913781 0.006359814 -0.002347357 -0.001959215 -0.006147889 -0.006587811 0.001887334 0.000547776 0.004268060 0.004801268 0.014031273 -0.001374957 -0.003741509 0.004610975 0.000525585 -0.002486251 -0.002156417 -0.006995466 -0.009763275 -0.013943172 0.002533221 -0.010383630 -0.001790253 -0.013080493 -0.010666386 -0.005940051 -0.011528544 0.000585863 0.000893177 0.000032298 -0.000017446 0.001719307 0.000055801 -0.000575144 0.000636664 0.000577539 -0.001868152 0.001177797 0.000097875 -0.000080046 -0.001058932 0.000391441 0.000324226 0.000918062 -0.000573574 0.001214289 0.000031285 -0.000880568 -0.000753972 0.000690967 0.000618553 -0.003626800 0.006200808 0.006166526 -0.001135806 -0.002751573 0.002825725 -0.000295562 0.001323454 -0.000862871 -0.000618618 0.001983423 -0.002072893 0.007669637 -0.002506998 -0.001480156 0.003892536 -0.001182852 0.003060342 0.000084279 -0.003283796 -0.000276652 -0.001582952 -0.001252054 0.000404566 0.001345877 0.000083410 -0.000215349 0.000273385 -0.001149977 0.001028747 0.006163569 0.004459184 0.007898061 0.001514028 -0.000995771 -0.001040368 0.001199326 -0.001844362 -0.000216063 0.004789981 0.002246544 0.009410746 -0.000473071 0.002520377 -0.000284020 0.014687546 0.004866918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.674891419641 -786.674904991655 -0.000013572014 -786.674904886921 0.000000104735 -786.674905047500 -0.000000160579 -786.674905065931 -0.000000018430 -786.674905068468 -0.000000002537 -786.674905068609 -0.000000000142 -786.674905068633 -0.000000000024 -786.674905069 8 7.826151682221e+02 -4.676766500956e+03 1.682499500765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 402653184 MDV= 11402070 LenX= 11402070 LenY= 11345933 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -14.041068 -13.998335 -13.971791 -9.938114 -9.933355 -9.929733 -9.929694 -9.917191 -9.916204 -9.914912 -9.912404 -9.910764 -9.905230 -9.900450 -9.900174 -9.896137 -9.895583 -9.894654 -9.891322 -0.901028 -0.842977 -0.833803 -0.758731 -0.734829 -0.700321 -0.693924 -0.670096 -0.649759 -0.642681 -0.629941 -0.587952 -0.567819 -0.552990 -0.530112 -0.526476 -0.516318 -0.484422 -0.463394 -0.445586 -0.438442 -0.424732 -0.418324 -0.413293 -0.402194 -0.392979 -0.388457 -0.385608 -0.381838 -0.372882 -0.361898 -0.359052 -0.351150 -0.350126 -0.348296 -0.336546 -0.331279 -0.329999 -0.327515 -0.310609 -0.303733 -0.302068 -0.290324 -0.287581 -0.282918 -0.278173 -0.237792 -0.203150 -0.178812 -0.173267 -0.167342 -0.040561 -0.016657 0.029030 0.058574 0.073020 0.078155 0.084021 0.088541 0.099484 0.101380 0.103228 0.109017 0.115357 0.118348 0.121301 0.125862 0.139420 0.141838 0.145880 0.147926 0.153627 0.154050 0.160971 0.164448 0.166222 0.171431 0.175490 0.179429 0.184708 0.186187 0.190929 0.193339 0.201926 0.206131 0.211362 0.214471 0.219033 0.223937 0.234054 0.242898 0.249597 0.257438 0.262243 0.265382 0.269908 0.272363 0.279781 0.287624 0.296660 0.297952 0.302966 0.311280 0.319170 0.321615 0.324496 0.338117 0.339882 0.346679 0.348716 0.355113 0.359593 0.366933 0.373601 0.379561 0.380759 0.384356 0.391392 0.400943 0.406827 0.412370 0.416016 0.428170 0.431489 0.437886 0.449943 0.456039 0.464714 0.468696 0.478988 0.491654 0.499501 0.510230 0.537916 0.546774 0.551560 0.565315 0.575488 0.593154 0.608467 0.611743 0.620156 0.645707 0.651805 0.664115 0.668015 0.682110 0.712518 0.727877 0.763885 0.779186 0.809774 0.826467 0.835682 0.853105 0.876937 0.893475 0.900368 0.923822 0.929780 0.944887 0.955189 0.963338 0.971524 0.982683 0.989746 1.001864 1.017856 1.039214 1.057987 1.069693 1.082925 1.097448 1.099038 1.109104 1.119118 1.124736 1.131942 1.147485 1.151183 1.165964 1.169387 1.184666 1.211114 1.233218 1.247818 1.252210 1.262123 1.282493 1.298290 1.325519 1.357469 1.412423 1.426886 1.440729 1.496093 1.520583 1.604402 22.348711 22.494318 22.519178 22.541500 22.560942 22.588848 22.598318 22.611349 22.614106 22.635036 22.663718 22.667248 22.684684 22.698889 22.738294 22.833200 31.513121 31.540417 31.570203 22.044881 22.050409 22.047117 15.958044 15.953101 15.958816 15.954641 15.957814 15.957648 15.954524 15.956191 15.957066 15.957013 15.954114 15.958534 15.951548 15.957593 15.958502 15.953033 1.797130 1.740627 1.841722 1.454689 1.475602 1.576633 1.606252 1.503197 1.657314 1.416926 1.572944 1.463117 1.527607 1.599252 1.519714 1.441569 1.376600 1.278444 1.241226 1.272162 1.153498 1.131209 1.019395 1.304941 1.245602 1.199156 1.133410 1.167307 1.030409 1.324367 1.221664 1.291532 1.199134 1.268675 1.247442 1.226931 1.172451 1.169075 1.212067 1.343278 1.257203 1.368852 1.300428 1.143864 1.376846 1.415553 1.163827 1.486572 1.884465 1.479585 1.565530 1.485321 1.774370 1.552161 1.180755 1.116972 1.059531 1.251399 1.146966 1.331163 1.065261 1.212685 1.151999 1.297195 1.497552 1.508079 1.304518 1.246578 1.123118 1.292213 1.256801 1.145966 1.302528 1.152620 1.213820 1.377254 1.183519 1.340637 1.242218 1.290591 1.342889 1.410092 1.389258 1.304674 1.357631 1.444457 1.414433 1.552022 1.364916 1.415555 1.475638 1.320351 1.338187 1.455370 1.557777 1.569481 1.488101 1.643893 1.507352 1.375952 1.485695 1.395743 1.515924 1.426556 1.520731 1.650577 1.586515 1.608783 1.460398 1.882231 1.842513 1.928126 2.018195 1.809999 2.126974 2.185908 2.098386 1.637582 1.723148 2.100648 1.820274 2.012771 2.119081 2.201382 2.342710 1.986997 2.356089 1.979551 1.763069 2.307628 2.228988 1.783717 2.383710 1.571016 2.287136 2.694830 2.010664 1.934562 2.402636 2.614609 2.043008 2.946843 2.244869 2.190968 2.124423 2.085220 2.378056 2.200147 2.300800 2.407128 2.452026 2.384516 2.597673 2.292966 2.492306 2.767899 2.786255 2.739743 2.954029 3.051849 2.823147 2.875909 2.826319 2.989905 2.922795 2.958021 2.902995 2.907688 2.675468 2.756060 2.608564 2.776613 2.859934 2.759806 2.650425 2.593490 2.643696 2.673550 2.739853 2.751714 2.788906 2.882113 2.778449 2.685117 2.996131 2.735010 2.679427 2.871011 2.761724 2.988535 2.868040 2.902267 3.156861 3.015995 2.828229 3.732911 3.630075 3.972256 57.409390 57.400176 57.409603 57.403262 57.408758 57.398114 57.409649 57.404791 57.405743 57.404560 57.379243 57.377838 57.388100 57.398243 57.391646 57.392794 80.072797 80.069232 80.071913 7.826151682221D+02 PT2664.100S 2017-11-30T00:57:30.000+01:00 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 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 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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 1.15915 0.83100 0.81766 0.75117 0.97311 0.96975 1.14856 0.09401 0.07631 0.40779 1.15940 0.83095 0.83213 0.73163 1.00719 0.91399 1.08557 0.19829 0.07824 0.26603 1.15979 0.83034 0.89058 0.73786 0.96508 1.10928 0.83993 -0.01086 0.20800 0.29135 1.17436 0.81393 0.75182 0.37128 0.84030 0.89955 0.82925 -0.03225 -0.07022 0.21984 1.17425 0.81386 0.73690 0.45443 0.89947 0.89017 0.83513 -0.04602 -0.10537 0.22407 1.17424 0.81420 0.72084 0.64226 0.89864 0.86768 0.91723 0.14363 0.11621 0.19526 1.17425 0.81421 0.72067 0.65143 0.88510 0.87330 0.91929 0.16934 0.10787 0.19698 1.17430 0.81425 0.72241 0.63793 0.84233 0.90256 0.90518 0.04659 0.17552 0.18816 1.17430 0.81427 0.72282 0.63224 0.88783 0.85583 0.90741 0.13971 0.08196 0.19504 1.17428 0.81378 0.74582 0.47565 0.89464 0.92852 0.81298 -0.13236 -0.08353 0.22944 1.17431 0.81391 0.75990 0.30694 0.92774 0.85122 0.82198 -0.05618 -0.05348 0.19779 1.17429 0.81424 0.73131 0.66322 0.78103 0.95161 0.91272 0.04247 0.20476 0.13047 1.17430 0.81417 0.72613 0.62208 0.86046 0.92644 0.87315 0.07095 0.24083 0.11884 1.17431 0.81407 0.74561 0.52606 0.93370 0.90699 0.79903 0.17090 -0.02849 0.26832 1.17438 0.81402 0.75804 0.54482 0.94407 0.88007 0.76721 0.20524 0.18344 0.23297 1.17436 0.81420 0.73115 0.62713 0.86770 0.84327 0.90804 0.08230 0.09975 0.19202 1.17441 0.81419 0.76331 0.50374 0.86160 0.94647 0.77420 0.11001 0.17074 0.23975 1.17429 0.81434 0.73295 0.69489 0.94403 0.84267 0.88898 0.22382 0.12913 0.18175 1.17431 0.81433 0.73496 0.67998 0.82402 0.93595 0.91114 0.11926 0.22472 0.18925 0.51293 0.26914 0.51061 0.26494 0.51251 0.26791 0.51200 0.27307 0.51305 0.27731 0.51497 0.27836 0.51319 0.27872 0.51484 0.27853 0.50880 0.23175 0.51579 0.26937 0.51319 0.27526 0.51377 0.25239 0.51376 0.24973 0.51115 0.29052 0.51564 0.28295 0.51813 0.23655 0.51724 0.25056 0.51554 0.24760 0.50837 0.29769 0.51284 0.26236 0.51297 0.26316 0.50888 0.30020 0.51386 0.26194 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 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 H H H H -0.228514 -0.103427 -0.021359 0.202145 0.123105 -0.490197 -0.512433 -0.409217 -0.411416 0.140795 0.255880 -0.406106 -0.427348 -0.310499 -0.504263 -0.339932 -0.358432 -0.626846 -0.607917 0.217928 0.224447 0.219582 0.214931 0.209640 0.206668 0.208096 0.206628 0.259445 0.214841 0.211550 0.233847 0.236507 0.198336 0.201415 0.245329 0.232203 0.236866 0.193933 0.224798 0.223870 0.190924 0.224199 0.00000 1.43946846e+00 2.14548413e+00 1.10486955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6588 5.4533 0.2808 6.5729 -101.6654 -123.5380 -117.2961 -10.9910 0.0637 -0.1361 12.5011 -9.3715 -3.1296 -10.9910 0.0637 -0.1361 -7.1484 48.2906 -0.5793 32.3432 10.7893 2.9987 -9.7299 -0.2356 -7.7169 -0.8868 -5466.4335 -2884.6135 -322.2178 85.5421 -61.7489 -83.5091 -2.5618 -27.7383 -16.6194 -1450.4924 -1023.4081 -511.0318 -4.5273 -17.1586 39.9225 0 -786.6749051 8.816E-9 2.205E-5 9.2942521,-6.9674962,-2.3267559,-8.1715578,0.0473331,-0.1011567 C01 [X(C16H23N3)] 1.4394685 2.1454841 0.110487 @ -0.000011985 -0.000040626 -0.000024044 0.000002477 0.000036509 0.000019754 -0.000049011 -0.000004010 0.000008773 0.000041197 -0.000024050 0.000019672 -0.000010933 -0.000027296 0.000010712 0.000001939 0.000011053 -0.000016809 -0.000035357 0.000012381 0.000004027 -0.000008580 -0.000017456 0.000013342 0.000004585 0.000000071 -0.000018628 0.000021799 0.000044443 -0.000031319 -0.000037111 0.000052959 0.000034695 0.000037725 -0.000003430 -0.000003784 -0.000030045 0.000010830 -0.000015347 0.000000731 -0.000003468 0.000007948 -0.000000834 -0.000054259 -0.000026319 -0.000056644 0.000035543 -0.000012065 0.000032083 -0.000026322 0.000008169 -0.000016703 -0.000079008 -0.000027634 0.000014026 -0.000013097 -0.000072676 0.000004858 0.000012566 0.000009005 0.000013173 0.000001446 -0.000001717 -0.000002437 -0.000005898 -0.000000524 0.000001291 0.000001553 0.000001057 -0.000002796 -0.000007418 0.000004075 -0.000000038 0.000011589 -0.000009323 0.000005444 -0.000003609 -0.000006933 -0.000005903 0.000004868 0.000010098 -0.000015822 0.000028129 0.000024728 0.000007577 0.000003320 0.000010022 -0.000010093 0.000003083 -0.000006905 -0.000004512 0.000006713 -0.000005350 0.000043524 0.000010894 -0.000007929 0.000007182 -0.000009769 0.000014195 -0.000002918 -0.000019987 0.000005387 -0.000008457 0.000004660 0.000008084 0.000006312 0.000010735 -0.000009895 0.000016908 0.000005706 -0.000010569 0.000031297 0.000033212 0.000039149 -0.000003461 -0.000003370 -0.000002213 0.000004373 0.000002441 0.000001224 0.000017164 0.000005652 0.000052925 -0.000002027 -0.000007282 0.000002941 234.1912999999999 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000217861 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 234.1912999999999 0 1 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4404.inp" -scrdir="/scratch/" chk=000217861-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 000217861 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000269 0.000056 0.077664 0.020168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.809567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.9769039126 236 548 236 70 70 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 0 234.1912999999999 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.330673 0.000000 4.200590 7.025793 0.000000 1.416018 5.561587 4.658779 0.000000 2.301308 6.588936 3.849768 1.395720 0.000000 2.585787 6.027183 6.155066 1.505224 2.580757 0.000000 3.746815 8.017584 4.783549 2.553765 1.511145 3.092918 0.000000 3.847860 7.480810 6.707192 2.495879 2.870681 1.554141 2.566356 0.000000 4.238877 8.339393 6.191606 2.844117 2.514758 2.570093 1.552750 1.549423 0.000000 2.297536 6.232560 2.440175 2.284129 1.447978 3.749287 2.684755 4.287032 3.917965 0.000000 1.396841 4.835604 2.825386 2.278527 2.326537 3.729410 3.812727 4.721589 4.744350 1.443863 0.000000 1.470081 3.044372 5.318370 2.577317 3.722513 3.145942 5.097167 4.627519 5.339403 3.721356 2.544392 0.000000 2.520377 2.523648 5.940813 3.430760 4.513714 3.827563 5.815743 5.142161 6.089582 4.501115 3.377702 1.548230 0.000000 2.559654 4.592006 2.470099 3.669827 3.668839 5.077113 5.101698 6.127199 6.128322 2.481435 1.411800 3.180096 3.822158 0.000000 3.618531 7.163301 1.362211 3.692094 2.651233 5.129442 3.436291 5.494625 4.878054 1.418542 2.448024 4.959759 5.657383 2.820861 0.000000 3.869090 1.485203 7.157207 4.849299 5.999736 5.060545 7.309893 6.436129 7.476359 5.931682 4.682057 2.556108 1.544116 4.842717 7.034704 0.000000 3.758192 5.855746 1.377955 4.611312 4.199137 6.099463 5.428949 6.937841 6.681517 2.775944 2.399343 4.568068 5.142958 1.411287 2.349291 6.177006 0.000000 4.818408 1.478786 6.670698 6.112621 6.919909 6.816736 8.376342 8.173833 8.930980 6.320182 4.955485 3.837083 3.120233 4.395853 7.022032 2.471567 5.440011 0.000000 5.621177 1.478283 8.381372 6.804270 7.910813 7.099585 9.317796 8.587721 9.512246 7.609433 6.200675 4.237937 3.817874 5.924391 8.553079 2.459996 7.164901 2.443777 0.000000 2.844443 5.503507 6.709207 2.171760 3.385579 1.108771 4.001310 2.193288 3.515753 4.392954 4.121410 2.955685 3.246033 5.359565 5.790217 4.355263 6.498679 6.343112 6.518947 0.000000 2.996771 6.187480 6.640841 2.159452 3.214513 1.110955 3.690235 2.192521 2.952173 4.300701 4.178863 3.344602 4.295845 5.457759 5.663038 5.330070 6.523026 7.141909 7.108078 1.776128 0.000000 4.402237 8.724288 4.653136 3.362495 2.166148 4.005825 1.107709 3.513506 2.192290 2.941239 4.226402 5.809693 6.667209 5.380823 3.316804 8.146317 5.485199 9.043319 10.019251 4.991200 4.414776 0.000000 4.315084 8.414721 4.994496 3.188379 2.163900 3.684899 1.110343 2.944434 2.190044 3.119070 4.292798 5.639650 6.103156 5.509854 3.669355 7.632875 5.731244 8.646580 9.769335 4.402090 4.471754 1.772112 0.000000 4.127635 7.575709 6.767098 2.868336 3.113333 2.184631 2.780066 1.108097 2.178739 4.436030 4.907429 4.901209 5.106317 6.270632 5.569133 6.443490 7.029339 8.134325 8.746133 2.437047 3.087127 3.832608 2.730002 0.000000 4.723377 8.060966 7.778651 3.442506 3.932480 2.186514 3.524134 1.106378 2.193295 5.350297 5.713450 5.302636 5.796163 7.111223 6.565611 6.945198 7.979031 8.880285 9.047941 2.592017 2.435086 4.358282 3.892432 1.781772 0.000000 4.371339 8.446783 6.386598 3.087705 2.883505 2.785037 2.186016 2.178900 1.108520 4.173648 4.903583 5.408405 6.386701 6.247285 5.128686 7.687979 6.825354 9.142461 9.536485 3.838637 2.740044 2.442787 3.087524 3.090272 2.546311 0.000000 5.308442 9.375224 6.967726 3.906628 3.462634 3.524265 2.191049 2.188768 1.106487 4.814313 5.757993 6.403348 7.061813 7.125648 5.617104 8.451957 7.583136 9.945052 10.549987 4.355736 3.895881 2.595753 2.439817 2.543013 2.487127 1.781399 0.000000 2.109335 2.594848 5.242449 3.407986 4.378664 4.120837 5.823770 5.610997 6.173916 4.076233 2.719245 1.104402 2.167039 2.889986 5.135908 2.691711 4.285551 3.366262 3.720298 4.024400 4.164566 6.400663 6.424141 5.943081 6.288979 6.130153 7.264404 0.000000 2.103841 3.516960 6.184113 2.744920 4.061577 2.801608 5.266801 4.352436 5.189608 4.368726 3.378261 1.105562 2.189416 4.154224 5.692540 2.870410 5.519344 4.589918 4.433873 2.554069 2.704595 5.998229 5.907385 4.788163 4.828689 5.132129 6.237460 1.777218 0.000000 2.862248 3.461139 6.454735 3.323499 4.452081 3.381447 5.558478 4.529637 5.664240 4.740562 3.880980 2.192955 1.107482 4.586539 5.974829 2.171855 5.841413 4.067796 4.612109 2.583114 3.992821 6.521483 5.744389 4.364086 5.103264 6.078474 6.547997 3.085308 2.489899 0.000000 2.685260 2.801577 5.313883 3.673863 4.475864 4.377056 5.813981 5.548017 6.346268 4.199284 3.097490 2.176872 1.105823 3.314463 5.169593 2.193630 4.498985 2.835837 4.234555 3.921156 4.992926 6.621917 5.971654 5.376458 6.336027 6.742162 7.291285 2.583393 3.089334 1.772110 0.000000 2.932788 3.731249 3.447854 4.253256 4.533030 5.516744 6.017160 6.732743 6.908674 3.492073 2.207046 3.022247 3.540642 1.094845 3.914529 4.249153 2.183564 3.481262 4.993772 5.637703 5.813410 6.364314 6.448049 6.890658 7.650140 6.985310 7.945240 2.430332 4.016182 4.486886 3.075034 0.000000 4.694742 2.164858 7.802636 5.564584 6.668979 5.699931 7.911591 6.944421 8.080446 6.626831 5.454245 3.518275 2.185745 5.593609 7.688646 1.120629 6.850480 2.704238 2.875145 4.869394 6.089448 8.810960 8.101741 6.793847 7.425847 8.406253 8.990771 3.754490 3.841351 2.453338 2.557457 5.023398 0.000000 4.184820 2.102785 7.848143 5.011151 6.292274 4.941163 7.524499 6.349494 7.473203 6.411218 5.207693 2.771421 2.172836 5.523905 7.617665 1.108238 6.911086 3.395341 2.543055 4.184239 5.023783 8.370851 7.937857 6.475908 6.700783 7.587133 8.439620 2.964372 2.638731 2.517740 3.098189 4.964198 1.787659 0.000000 4.495234 8.220693 2.090153 4.285078 3.019013 5.599152 3.307081 5.677340 4.823499 2.198322 3.460294 5.902808 6.587504 3.916663 1.096795 8.015748 3.324612 8.083878 9.617817 6.345550 6.150357 2.935935 3.397854 5.716340 6.724885 5.116977 5.381106 6.157461 6.558299 6.791207 6.113203 5.009495 8.637022 8.571347 0.000000 4.704579 6.119359 2.094893 5.660529 5.294910 7.132859 6.512875 8.018563 7.775336 3.870662 3.405539 5.322947 5.801226 2.178175 3.315322 6.653420 1.095976 5.512517 7.339693 7.478591 7.525714 6.526825 6.787610 8.095891 9.054000 7.897621 8.673358 4.876302 6.302273 6.593805 5.093764 2.519897 7.287358 7.443981 4.180083 0.000000 4.174329 2.134379 5.684501 5.455241 6.111813 6.322300 7.560065 7.593117 8.247373 5.418860 4.119766 3.479156 2.789809 3.523374 6.043102 2.731034 4.504926 1.103354 3.403926 5.943188 6.761960 8.202431 7.770097 7.498698 8.392566 8.522783 9.240858 3.118724 4.414582 3.736672 2.169600 2.730017 3.015253 3.768507 7.088061 4.632657 0.000000 5.626866 2.174350 7.469438 6.829716 7.648949 7.436686 9.054225 8.725144 9.586010 7.109690 5.811870 4.639724 3.618905 5.310563 7.804508 2.801898 6.289140 1.119740 2.789988 6.841336 7.839201 9.787425 9.222810 8.572717 9.400426 9.884235 10.555830 4.336036 5.342252 4.372521 3.287920 4.469103 2.564803 3.730801 8.833139 6.336820 1.797721 0.000000 5.438328 2.120278 6.837040 6.805607 7.537409 7.602553 9.029366 8.996066 9.647721 6.795123 5.406710 4.513373 4.068937 4.610490 7.362115 3.418855 5.516167 1.104514 2.655370 7.221158 7.845860 9.602972 9.355396 9.024307 9.722326 9.782415 10.689262 3.815384 5.256346 5.080435 3.778030 3.577851 3.737968 4.209850 8.443877 5.394640 1.782865 1.799910 0.000000 6.137093 2.121463 8.475817 7.410552 8.428438 7.841630 9.881448 9.356285 10.166118 7.975995 6.536174 4.842474 4.611803 6.051092 8.798129 3.411127 7.185121 2.667627 1.104783 7.364495 7.803123 10.497692 10.373066 9.560698 9.862305 10.131079 11.232012 4.113760 5.112070 5.514623 4.894282 5.028658 3.866939 3.570009 9.885462 7.212770 3.656399 3.118996 2.399393 0.000000 6.401493 2.180337 9.165822 7.525440 8.648563 7.738373 10.023888 9.168010 10.195594 8.387020 7.005954 5.019668 4.303664 6.745387 9.333467 2.808085 7.959488 2.787963 1.119635 7.039176 7.822854 10.789464 10.390930 9.226728 9.593401 10.299085 11.196722 4.650268 5.211536 4.946516 4.662037 5.831409 2.779348 2.916271 10.386169 8.112214 3.818027 2.670026 3.090950 1.797451 0.000000 5.641993 2.124471 8.771414 6.713172 7.915471 6.823210 9.262953 8.329403 9.291194 7.770812 6.401245 4.196049 4.003869 6.304528 8.819411 2.690961 7.615873 3.399345 1.104565 6.243765 6.683541 9.966301 9.795586 8.590750 8.677890 9.227716 10.322896 3.744986 4.113006 4.685171 4.660721 5.448634 3.255213 2.301027 9.859750 7.889057 4.236315 3.809823 3.651209 1.787196 1.800194 0.000000 C16H23N3 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 0 234.1912999999999 AuxInfo=1/0/N:18,19,9,8,13,7,6,14,17,16,12,15,5,10,4,11,3,2,1/E:(1,2)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:42NNN2C3C3CCCCC3C3CCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s5;s1s10;s1;s12;s11;s3s10;s2s13;s3s14;s2;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s16;s16;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5148841 0.2363739 0.1685684 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= 12880 NPrTT= 64729 LenC2= 11488 LenP2D= 36656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.41D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -786.356584477006 -786.437780978737 -0.081196501731 -786.623572691766 -0.185791713029 -786.633010406899 -0.009437715133 -786.672363096616 -0.039352689716 -786.674420686811 -0.002057590195 -786.674571216508 -0.000150529697 -786.674595078057 -0.000023861549 -786.674598375141 -0.000003297084 -786.674853805388 -0.000255430247 -786.674854095797 -0.000000290409 -786.674854187734 -0.000000091937 -786.674854356595 -0.000000168861 -786.674854373769 -0.000000017174 -786.674854374018 -0.000000000249 -786.674854374052 -0.000000000034 -786.674854374033 0.000000000019 -786.674854374 17 7.826153511523e+02 -4.676766695636e+03 1.682499586197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730724. 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= 27966 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= 1.16D-14 1.00D-09 XBig12= 4.56D+02 1.06D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.53D+02 2.21D+00. 126 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 8.42D-01 5.50D-02. 126 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 2.86D-04 1.38D-03. 63 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.06D-08 2.58D-05. 8 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 4.13D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.07D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.991 -5.618 229.072 9.721 3.143 121.297 365.327 6.800 438.978 28.234 14.467 208.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3673.100S 2017-11-30T01:12:58.000+01:00 -14.04106 -13.99834 -13.97179 -9.93812 -9.93334 -9.92974 -9.92968 -9.91720 -9.91621 -9.91492 -9.91240 -9.91076 -9.90525 -9.90045 -9.90017 -9.89613 -9.89557 -9.89464 -9.89131 -0.90102 -0.84298 -0.83381 -0.75872 -0.73483 -0.70032 -0.69392 -0.67009 -0.64976 -0.64269 -0.62994 -0.58795 -0.56782 -0.55298 -0.53011 -0.52648 -0.51632 -0.48442 -0.46339 -0.44558 -0.43845 -0.42473 -0.41832 -0.41329 -0.40220 -0.39298 -0.38845 -0.38560 -0.38184 -0.37288 -0.36190 -0.35905 -0.35115 -0.35012 -0.34829 -0.33655 -0.33128 -0.33000 -0.32752 -0.31061 -0.30374 -0.30207 -0.29032 -0.28758 -0.28291 -0.27817 -0.23779 -0.20315 -0.17881 -0.17327 -0.16735 -0.04056 -0.01666 0.02904 0.05856 0.07303 0.07816 0.08402 0.08854 0.09949 0.10138 0.10324 0.10901 0.11535 0.11835 0.12131 0.12586 0.13942 0.14184 0.14588 0.14792 0.15363 0.15405 0.16098 0.16445 0.16623 0.17144 0.17549 0.17944 0.18471 0.18619 0.19093 0.19334 0.20193 0.20613 0.21137 0.21447 0.21903 0.22393 0.23405 0.24291 0.24961 0.25745 0.26225 0.26537 0.26992 0.27237 0.27979 0.28764 0.29667 0.29797 0.30299 0.31129 0.31918 0.32161 0.32451 0.33812 0.33990 0.34668 0.34872 0.35509 0.35959 0.36694 0.37361 0.37956 0.38076 0.38437 0.39140 0.40096 0.40683 0.41238 0.41602 0.42820 0.43151 0.43789 0.44995 0.45605 0.46471 0.46869 0.47899 0.49165 0.49952 0.51024 0.53793 0.54681 0.55156 0.56531 0.57549 0.59316 0.60846 0.61173 0.62016 0.64571 0.65180 0.66412 0.66803 0.68213 0.71252 0.72788 0.76391 0.77921 0.80976 0.82646 0.83569 0.85309 0.87694 0.89348 0.90036 0.92382 0.92978 0.94488 0.95520 0.96334 0.97153 0.98267 0.98974 1.00190 1.01785 1.03922 1.05797 1.06969 1.08292 1.09747 1.09904 1.10911 1.11912 1.12474 1.13194 1.14748 1.15118 1.16596 1.16938 1.18468 1.21112 1.23323 1.24783 1.25220 1.26213 1.28250 1.29829 1.32551 1.35748 1.41242 1.42690 1.44074 1.49610 1.52061 1.60441 22.34872 22.49430 22.51918 22.54149 22.56094 22.58884 22.59832 22.61134 22.61411 22.63504 22.66370 22.66725 22.68469 22.69889 22.73830 22.83321 31.51311 31.54042 31.57021 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 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 H H H H -0.228679 -0.103352 -0.021402 0.202518 0.123229 -0.490322 -0.512559 -0.409244 -0.411340 0.140679 0.256076 -0.406048 -0.427640 -0.310601 -0.504167 -0.339956 -0.358375 -0.626945 -0.607856 0.217900 0.224416 0.219574 0.214916 0.209621 0.206658 0.208056 0.206631 0.259457 0.214831 0.211616 0.233897 0.236484 0.198352 0.201453 0.245338 0.232197 0.236905 0.193927 0.224815 0.223852 0.190906 0.224185 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 N N N C C C C C C C C C C C C C C C C -0.228679 -0.103352 -0.021402 0.202518 0.123229 -0.048005 -0.078070 0.007035 0.003347 0.140679 0.256076 0.068239 0.017873 -0.074117 -0.258828 0.059849 -0.126178 0.028702 0.031087 0.00000 -1.24688087e+00 -2.26465729e+00 7.50024186e-02 2.24991353e+02 -5.61821563e+00 2.29071947e+02 9.72107041e+00 3.14253695e+00 1.21297256e+02 -8.3992 -0.0005 -0.0005 0.0006 4.9270 8.3015 19.2296 35.4523 41.8107 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 18.5161 35.3913 41.7864 67.3254 81.0512 92.1907 130.0869 168.8026 185.7071 214.0400 220.5930 230.1000 257.6376 274.7400 295.1552 297.1392 310.1233 364.3876 371.7161 382.6644 420.9183 424.7986 459.4235 495.4187 518.2008 561.0359 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