Gaussian 09 GINC-KIMIK2071 CBGUSER 000271094 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.19349999999986 0 1 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18429.inp" -scrdir="/scratch/" chk=000271094.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 000271094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 17 17 17 19 20 20 20 21 21 21 22 22 22 15 21 16 22 19 9 10 27 18 7 9 23 24 8 12 10 13 25 26 11 14 18 15 28 16 29 17 30 31 16 19 32 33 20 34 35 36 37 38 39 40 41 42 1.3692 1.4523 1.386 1.4526 1.2154 1.4873 1.3994 1.0359 1.161 1.5019 1.5381 1.1109 1.1076 1.4106 1.3969 1.4838 1.4041 1.1111 1.1162 1.3779 1.5066 1.4168 1.4031 1.0892 1.3931 1.0911 1.536 1.1109 1.1118 1.4233 1.5096 1.1105 1.1117 1.5015 1.0965 1.1001 1.1007 1.0961 1.0945 1.0955 1.096 1.0936 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 9 9 10 7 7 7 9 9 23 6 6 8 7 7 10 4 4 4 6 6 25 4 4 8 10 10 14 7 7 15 8 8 16 11 11 11 17 17 30 1 1 12 2 2 13 14 14 14 19 19 32 3 3 17 19 19 19 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 1 2 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 27 27 9 23 24 23 24 24 8 12 12 10 13 13 6 25 26 25 26 26 8 11 11 14 18 18 15 28 28 16 29 29 17 30 31 30 31 31 12 16 16 13 15 15 19 32 33 32 33 33 17 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.2478 116.3691 119.2787 114.1569 116.4996 108.7646 109.8905 111.7022 110.8488 110.0067 105.6181 118.2305 121.2693 120.4771 118.5998 119.4187 121.9812 112.089 108.977 107.7872 110.745 109.771 107.3121 116.0993 120.3738 123.5246 123.9345 122.4225 113.6404 120.0021 121.3478 118.6499 120.3731 119.9086 119.713 112.5153 111.2122 109.0703 109.7703 109.0676 104.9032 112.8067 127.6201 119.5578 123.939 116.1086 119.9331 113.4373 109.6896 109.5109 108.6288 110.2244 105.0041 123.353 121.0278 115.6135 112.8884 110.9683 111.3096 107.0558 107.5742 106.7391 109.9959 109.9851 101.7403 110.9262 111.8683 111.9635 101.803 109.6618 111.118 111.1586 111.2148 111.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 5 5 18 18 11 11 1 1 -1 -2 181.8702 estimate D2E/DX2|estimate D2E/DX2 180.6405 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 21 21 15 15 15 22 22 16 16 16 10 10 10 27 27 27 9 9 27 27 9 9 23 23 24 24 7 7 7 23 23 23 24 24 24 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 4 4 8 8 10 10 10 18 18 18 7 7 28 28 8 8 29 29 11 11 11 30 30 30 31 31 31 1 1 12 12 14 14 32 32 33 33 3 3 3 17 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 15 15 21 21 21 16 16 22 22 22 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 12 16 37 38 39 13 15 40 41 42 6 25 26 6 25 26 8 11 8 11 8 12 8 12 8 12 4 25 26 4 25 26 4 25 26 10 13 10 13 15 28 15 28 4 11 4 11 16 29 16 29 14 18 14 18 17 30 31 17 30 31 1 16 1 16 2 15 2 15 19 32 33 19 32 33 19 32 33 2 13 2 13 3 20 3 20 3 20 34 35 36 34 35 36 178.4637 -2.9903 60.9738 -61.4902 179.6894 -22.1492 159.46 -167.5846 74.6247 -49.0946 -28.9887 -151.9312 91.914 115.3141 -7.6283 -123.7832 -15.2073 165.3225 -158.7015 21.8284 -36.3887 141.8725 85.1213 -96.6175 -157.9975 20.2638 53.6961 175.6337 -66.0534 -67.2268 54.7108 173.0237 176.3336 -61.7288 56.5841 -6.7558 173.4476 174.9686 -4.8279 -177.2171 2.9607 1.0053 -178.8169 34.9377 -145.6106 -145.2712 34.1805 5.7616 -173.4049 -174.0278 6.8057 1.5688 -177.805 -177.8605 2.7658 -103.1985 20.4199 135.6384 76.2245 -160.1572 -44.9387 -179.4288 1.8952 0.3981 -178.2779 178.7777 -2.8897 -2.0542 176.2784 79.2345 -159.1031 -44.3623 -45.1822 76.4802 -168.7791 -159.6008 -37.9384 76.8024 -0.9644 -179.4239 177.4947 -0.9648 16.3961 -164.4623 -105.8571 73.2846 139.602 -41.2564 133.286 -106.5326 12.1897 -45.8772 74.3041 -166.9736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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= 75988 LenC2= 12962 LenP2D= 40976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.90D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00270 0.00398 0.00494 0.00556 0.00690 0.00858 0.00939 0.01102 0.01225 0.01476 0.01494 0.01713 0.01796 0.01840 0.01883 0.01986 0.02036 0.02088 0.02119 0.02170 0.02495 0.02869 0.03813 0.03935 0.04696 0.04705 0.05279 0.05502 0.05610 0.06036 0.06189 0.06788 0.07290 0.08601 0.08739 0.08795 0.09008 0.09566 0.09815 0.09938 0.10005 0.10254 0.10550 0.10744 0.11438 0.13330 0.13973 0.15213 0.15491 0.15742 0.15914 0.16005 0.16030 0.16057 0.16126 0.16307 0.16318 0.17082 0.17381 0.19954 0.21159 0.21558 0.22357 0.23480 0.23585 0.24173 0.24744 0.24863 0.25036 0.25199 0.25674 0.26604 0.27145 0.28164 0.29417 0.30246 0.31078 0.31579 0.31812 0.31998 0.32168 0.32390 0.32420 0.32478 0.32485 0.32510 0.32676 0.32838 0.33199 0.33586 0.33791 0.33958 0.34052 0.34116 0.34139 0.34238 0.34400 0.34477 0.34599 0.35052 0.36615 0.37954 0.39424 0.40444 0.41898 0.41955 0.42877 0.43124 0.44529 0.45706 0.46353 0.46853 0.52829 0.54374 0.62848 0.65603 0.80733 0.88585 1.15827 RFO step: Lambda=-7.19925727D-08. 1 2 0.00080392 0.00000042 0.00000039 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.64285 2.79240 2.65785 2.77907 2.39221 2.78179 2.61641 1.95081 2.27864 2.87359 2.91300 2.09551 2.08825 2.69879 2.66052 2.81547 2.68076 2.08510 2.09644 2.66588 2.89845 2.68756 2.67040 2.06942 2.66046 2.06017 2.92777 2.08879 2.09159 2.70662 2.88252 2.10326 2.09414 2.87141 2.08670 2.09381 2.08070 2.07917 2.08966 2.08072 2.07866 2.09171 2.09074 2.09790 2.04415 2.13501 2.05789 2.05215 1.89243 1.93303 1.93011 1.90499 1.92768 1.87570 2.08333 2.11864 2.08115 2.08798 2.06903 2.12616 1.91869 1.88171 1.92760 1.94343 1.90947 1.88263 2.02407 2.08104 2.17805 2.14732 2.15061 1.98520 2.13463 2.10591 2.04263 2.13042 2.07642 2.07615 2.01008 1.92048 1.88515 1.91235 1.86993 1.85907 2.01220 2.20043 2.06799 2.15190 2.04982 2.08128 2.01286 1.92224 1.92881 1.85197 1.90426 1.83386 2.13160 2.10723 2.04431 1.94775 1.89746 1.93141 1.86636 1.92704 1.89157 1.94011 1.93168 1.82025 1.91097 1.93882 1.92073 1.83124 1.93731 1.94559 1.91393 1.92321 1.91127 3.23228 3.14317 2.58592 -0.63420 1.24537 -0.88225 -2.94721 -0.07622 3.08647 -3.05662 1.16052 -0.97523 -0.74706 -2.86858 1.36164 2.09409 -0.02744 -2.08039 0.08333 -3.06704 -2.75876 0.37406 -0.58950 2.53930 1.50028 -1.65410 -2.70542 0.42338 0.94764 3.03186 -1.17194 -1.15961 0.92461 3.00399 3.06506 -1.13391 0.94548 -0.05698 3.07883 3.09712 -0.05025 -3.12602 0.02212 0.00279 -3.13225 0.34674 -2.78553 -2.78888 0.36204 0.05580 -3.06438 -3.09170 0.07130 0.21193 -2.91783 -2.93927 0.21415 -1.84826 0.32332 2.34611 1.28253 -2.82909 -0.80629 3.10982 0.04042 -0.03810 -3.10749 -3.13284 -0.01270 -0.01265 3.10749 1.35898 -2.82920 -0.81070 -0.81684 1.27816 -2.98653 -2.82701 -0.73201 1.28649 0.02537 -3.09602 3.08618 -0.03521 0.20622 -2.94497 -1.92688 1.20512 2.38868 -0.76250 2.48528 -1.74359 0.33191 -0.64686 1.40746 -2.80022 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 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0.00012 0.00051 0.00035 0.00043 0.00006 0.00054 0.00016 0.00048 0.00011 -0.00129 -0.00110 -0.00071 -0.00092 -0.00073 -0.00034 2.64287 2.79235 2.65784 2.77894 2.39226 2.78184 2.61647 1.95084 2.27867 2.87368 2.91312 2.09551 2.08821 2.69876 2.66053 2.81548 2.68077 2.08511 2.09639 2.66583 2.89843 2.68758 2.67042 2.06942 2.66050 2.06017 2.92778 2.08880 2.09159 2.70656 2.88244 2.10329 2.09411 2.87145 2.08675 2.09373 2.08072 2.07918 2.08964 2.08075 2.07867 2.09172 2.09077 2.09796 2.04405 2.13491 2.05797 2.05197 1.89224 1.93313 1.93015 1.90469 1.92798 1.87577 2.08326 2.11874 2.08111 2.08796 2.06907 2.12614 1.91861 1.88169 1.92764 1.94353 1.90942 1.88264 2.02409 2.08101 2.17805 2.14721 2.15063 1.98529 2.13464 2.10591 2.04262 2.13041 2.07644 2.07614 2.01012 1.92039 1.88521 1.91237 1.86988 1.85908 2.01212 2.20049 2.06803 2.15185 2.04990 2.08125 2.01293 1.92210 1.92874 1.85201 1.90437 1.83384 2.13158 2.10718 2.04438 1.94756 1.89773 1.93133 1.86647 1.92675 1.89179 1.94006 1.93177 1.82035 1.91085 1.93883 1.92072 1.83127 1.93735 1.94557 1.91398 1.92312 1.91126 3.23228 3.14292 2.58582 -0.63407 1.24664 -0.88084 -2.94589 -0.07609 3.08642 -3.05720 1.15984 -0.97591 -0.74707 -2.86866 1.36155 2.09325 -0.02834 -2.08132 0.08296 -3.06733 -2.75833 0.37456 -0.59007 2.53851 1.49928 -1.65532 -2.70625 0.42233 0.94811 3.03232 -1.17144 -1.15896 0.92525 3.00467 3.06563 -1.13335 0.94608 -0.05673 3.07892 3.09760 -0.04994 -3.12585 0.02233 0.00274 -3.13226 0.34699 -2.78535 -2.78846 0.36238 0.05556 -3.06466 -3.09211 0.07085 0.21175 -2.91799 -2.93937 0.21407 -1.84859 0.32297 2.34577 1.28218 -2.82945 -0.80665 3.10975 0.04014 -0.03820 -3.10781 -3.13310 -0.01279 -0.01287 3.10744 1.35823 -2.82996 -0.81159 -0.81753 1.27747 -2.98735 -2.82769 -0.73270 1.28567 0.02565 -3.09590 3.08669 -0.03486 0.20666 -2.94491 -1.92634 1.20528 2.38917 -0.76240 2.48399 -1.74469 0.33120 -0.64777 1.40673 -2.80057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.004028 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574241e-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 1 1 2 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 17 17 17 19 20 20 20 21 21 21 22 22 22 15 21 16 22 19 9 10 27 18 7 9 23 24 8 12 10 13 25 26 11 14 18 15 28 16 29 17 30 31 16 19 32 33 20 34 35 36 37 38 39 40 41 42 1.3985 1.4777 1.4065 1.4706 1.2659 1.4721 1.3845 1.0323 1.2058 1.5206 1.5415 1.1089 1.1051 1.4281 1.4079 1.4899 1.4186 1.1034 1.1094 1.4107 1.5338 1.4222 1.4131 1.0951 1.4079 1.0902 1.5493 1.1053 1.1068 1.4323 1.5254 1.113 1.1082 1.5195 1.1042 1.108 1.1011 1.1002 1.1058 1.1011 1.1 1.1069 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 9 9 10 7 7 7 9 9 23 6 6 8 7 7 10 4 4 4 6 6 25 4 4 8 10 10 14 7 7 15 8 8 16 11 11 11 17 17 30 1 1 12 2 2 13 14 14 14 19 19 32 3 3 17 19 19 19 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 1 2 4 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 27 27 9 23 24 23 24 24 8 12 12 10 13 13 6 25 26 25 26 26 8 11 11 14 18 18 15 28 28 16 29 29 17 30 31 30 31 31 12 16 16 13 15 15 19 32 33 32 33 33 17 20 20 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.2006 117.1211 122.3271 117.9087 117.5797 108.4283 110.7547 110.5874 109.1478 110.448 107.4698 119.3658 121.389 119.2412 119.6326 118.5466 121.8199 109.9326 107.8143 110.4432 111.3505 109.4047 107.8668 115.9705 119.2346 124.7928 123.0323 123.2208 113.7438 122.3051 120.66 117.034 122.064 118.9703 118.9546 115.1689 110.0353 108.0109 109.5694 107.1391 106.5167 115.2906 126.0756 118.4869 123.2945 117.4458 119.2488 115.3287 110.1362 110.5124 106.11 109.1059 105.0723 122.1319 120.7356 117.1301 111.5979 108.7163 110.6619 106.9347 110.4115 108.3789 111.1599 110.677 104.2926 109.4908 111.0862 110.0498 104.9222 111.0 111.474 109.6602 110.192 109.5075 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 5 18 11 1 -1 185.1961 -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 21 21 15 15 15 22 22 16 16 16 10 10 10 27 27 27 9 9 27 27 9 9 23 23 24 24 7 7 7 23 23 23 24 24 24 6 6 12 12 6 6 8 8 7 7 13 13 7 7 10 10 4 4 8 8 10 10 10 18 18 18 7 7 28 28 8 8 29 29 11 11 11 30 30 30 31 31 31 1 1 12 12 14 14 32 32 33 33 3 3 3 17 17 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 15 15 21 21 21 16 16 22 22 22 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 12 16 37 38 39 13 15 40 41 42 6 25 26 6 25 26 8 11 8 11 8 12 8 12 8 12 4 25 26 4 25 26 4 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19349999999986 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.873550 0.000000 8.562507 8.299318 0.000000 6.375603 6.091188 2.878820 0.000000 6.487852 4.617914 5.610334 4.852497 0.000000 4.833464 5.687179 4.342747 2.509668 5.880555 0.000000 3.610953 4.187551 5.064087 2.874055 4.956988 1.501911 0.000000 4.175834 3.721700 4.723777 2.446823 3.727357 2.499973 1.410614 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15.4140 -92.2094 36.0017 -24.0281 -18.7434 -27.4783 -5.3387 -6494.8696 -2293.2882 -708.1970 108.7717 -38.8085 3.2120 52.2503 11.4733 18.7515 -1573.4688 -1247.7636 -497.3459 1.4240 25.0921 5.3781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19349999999986 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906614 0.000000 8.862616 8.416479 0.000000 6.441816 6.170812 2.830800 0.000000 6.828587 4.752900 5.627516 4.909719 0.000000 4.924434 5.774742 4.656891 2.467863 6.178309 0.000000 3.695537 4.255079 5.289357 2.834940 5.232721 1.520639 0.000000 4.254283 3.775771 4.835105 2.437903 3.912877 2.545946 1.428139 0.000000 6.057208 6.413116 3.826218 1.472060 6.123732 1.541493 2.484058 2.827827 0.000000 5.742600 5.018275 3.507522 1.384545 3.632124 2.911604 2.522583 1.489885 2.502742 0.000000 6.673289 5.390185 3.449185 2.411422 2.625318 4.281385 3.819017 2.570708 3.781600 1.410725 0.000000 2.375161 3.712651 6.662225 4.236570 5.931353 2.554335 1.407886 2.446648 3.740881 3.808131 4.992445 0.000000 3.771735 2.476722 5.976142 3.729285 3.432381 3.839005 2.447100 1.418597 4.189551 2.541833 3.072780 2.794531 0.000000 8.165388 6.843601 2.891272 2.935903 3.490074 5.252145 5.107238 3.977948 4.393627 2.588756 1.533796 6.379885 4.557466 0.000000 1.398537 2.426224 7.532853 5.111541 5.628039 3.865847 2.470938 2.861192 4.880070 4.350331 5.282372 1.413117 2.450297 6.769043 0.000000 2.523170 1.406474 7.229108 4.896325 4.442056 4.370056 2.849929 2.472839 5.052909 3.841186 4.465062 2.445205 1.407853 5.962109 1.432280 0.000000 9.100265 7.877072 2.446076 3.793211 3.984495 5.951658 5.977958 4.981084 5.215538 3.611810 2.602716 7.260799 5.627937 1.549309 7.720002 6.985751 0.000000 6.570975 4.827380 4.588320 3.727329 1.205807 5.194062 4.402189 3.051148 4.990146 2.492225 1.422195 5.309203 2.942365 2.476248 5.255077 4.197481 3.204704 0.000000 9.253727 8.489833 1.265905 3.603072 5.059290 5.505037 5.879969 5.201836 4.811072 3.854872 3.342081 7.207314 6.136405 2.597910 7.904963 7.427040 1.525362 4.185588 0.000000 10.212495 9.519964 2.424354 4.954789 5.876069 6.540350 6.965128 6.383727 6.042337 5.163602 4.628645 8.217403 7.276512 3.975528 8.916396 8.489997 2.597965 5.209604 1.519485 0.000000 1.477677 2.830807 9.836402 7.562612 7.050212 6.216739 4.908223 5.228581 7.350408 6.690573 7.417123 3.684285 4.456975 8.943551 2.493700 3.082365 9.813708 7.042699 10.078296 10.948829 0.000000 4.375463 1.470619 8.492566 6.481788 4.025505 6.612774 5.128571 4.272326 7.008323 5.196354 5.187687 4.900143 2.854350 6.506864 3.760676 2.454941 7.537885 4.357956 8.386812 9.412098 4.179281 0.000000 5.418643 6.283369 4.296510 2.765424 6.222990 1.108896 2.176484 3.045510 2.174215 3.214038 4.423833 3.119787 4.336915 5.331272 4.393849 4.892931 5.746359 5.280718 5.097661 5.928160 6.593922 7.085520 0.000000 4.899920 6.233086 5.573398 3.427332 7.203625 1.105056 2.171465 3.429729 2.188051 3.952345 5.345330 2.688941 4.584295 6.292496 4.085335 4.866154 7.016607 6.244888 6.505888 7.505594 6.285790 7.225750 1.785086 0.000000 7.000923 7.500977 3.621784 2.092427 6.948801 2.198215 3.458324 3.878808 1.103389 3.367769 4.497709 4.653999 5.264931 4.831306 5.880903 6.129555 5.444149 5.788120 4.776583 5.904934 8.317810 8.095747 2.485746 2.579384 0.000000 5.991114 6.325141 4.667642 2.130376 6.500659 2.177907 2.778391 3.084442 1.109388 2.950254 4.204261 3.844812 4.258563 4.802274 4.878196 5.036407 5.849388 5.383475 5.630550 6.957084 7.337877 6.928248 3.087707 2.484116 1.788664 0.000000 7.410023 7.059912 1.856778 1.032325 5.160870 3.226108 3.777951 3.351116 2.157599 2.075125 2.601088 5.185607 4.589621 2.608465 6.074440 5.816617 3.164444 3.975613 2.750965 4.122438 8.494898 7.265109 3.260191 4.155029 2.297136 2.885561 0.000000 2.525279 4.568347 7.243671 4.901537 6.979792 2.781333 2.180316 3.447395 4.131716 4.699187 5.953446 1.095089 3.889171 7.283266 2.145424 3.423373 8.099042 6.343805 7.889454 8.832992 3.891735 5.858065 3.265710 2.497216 4.881130 4.229110 5.808481 0.000000 4.669210 2.716802 6.057725 4.066212 2.659309 4.708096 3.432445 2.167742 4.804706 2.751076 2.773608 3.883916 1.090196 4.155494 3.435123 2.157929 5.278691 2.323322 6.043338 7.199897 5.158906 2.489533 5.164732 5.529033 5.850641 4.845943 4.798875 4.978296 0.000000 8.392011 7.308911 2.629767 2.562979 4.486565 5.024911 5.115706 4.158572 3.901260 2.708957 2.176228 6.455663 4.936912 1.105340 7.000660 6.327742 2.183882 3.394367 2.763232 4.256222 9.313693 7.097165 5.200690 5.981325 4.198623 4.213809 2.108258 7.280537 4.670962 0.000000 8.630359 6.980274 3.917514 3.860585 3.401455 6.155323 5.847833 4.592470 5.278265 3.353443 2.151139 7.037233 4.895212 1.106823 7.254183 6.281181 2.153161 2.627104 3.490549 4.744094 9.317461 6.427490 6.325707 7.175759 5.775926 5.529706 3.632389 8.002500 4.269752 1.772697 0.000000 10.141667 8.797725 3.062564 4.674293 4.711946 6.942985 7.013848 5.990842 6.074700 4.587798 3.529982 8.312390 6.587859 2.196898 8.754734 7.965440 1.112996 4.053248 2.123126 2.885172 10.847340 8.349965 6.765718 7.983806 6.215330 6.634830 3.963156 9.156236 6.145245 2.617467 2.380722 0.000000 8.997653 7.630387 3.231801 4.393849 3.384792 6.315906 6.159859 5.104769 5.814548 3.923301 2.779678 7.333778 5.562626 2.198097 7.654594 6.849903 1.108169 2.882274 2.159011 2.745687 9.562052 7.209880 6.031499 7.411878 6.146708 6.493588 3.915984 8.206443 5.149512 3.102281 2.589376 1.763024 0.000000 11.036009 10.114793 3.260077 5.772507 6.098528 7.527106 7.859889 7.147948 6.956069 5.879938 5.128480 9.113140 7.924107 4.270588 9.721596 9.175125 2.746815 5.562254 2.182519 1.104236 11.708308 9.861369 6.967735 8.518434 6.850247 7.807530 4.929113 9.787810 7.713189 4.631521 4.823664 2.643058 2.778739 0.000000 9.758998 9.109678 3.006377 5.134775 5.546411 6.429701 6.736621 6.192365 6.188334 5.152069 4.646723 7.883293 7.003893 4.321360 8.517512 8.119835 3.014768 5.010950 2.148709 1.107995 10.396977 9.037167 5.718300 7.405872 6.157890 7.162646 4.458565 8.487160 6.971332 4.782213 5.105133 3.526531 2.791199 1.777568 0.000000 10.693568 10.250320 2.579457 5.287911 6.871918 6.692987 7.334691 6.934319 6.180144 5.735328 5.409068 8.594324 7.958020 4.762007 9.426899 9.138371 3.509796 6.132769 2.168373 1.101060 11.509958 10.253139 6.010301 7.563432 5.851015 7.130012 4.392762 9.101194 7.987805 4.837098 5.597817 3.731199 3.809074 1.811004 1.791451 0.000000 2.137246 2.322758 10.161347 7.829624 6.892713 6.756506 5.348156 5.430731 7.729878 6.856580 7.458878 4.246982 4.430831 8.962295 2.892856 3.037783 9.922908 6.979872 10.344289 11.281564 1.100249 3.527345 7.224587 6.897847 8.755748 7.621355 8.773858 4.625896 4.949798 9.362313 9.209274 10.907376 9.659569 11.973863 10.769718 11.915032 0.000000 2.135475 2.968169 9.547577 7.506925 6.605760 6.243257 4.943899 5.176906 7.427903 6.568085 7.186164 3.851706 4.418563 8.718811 2.748720 3.171852 9.443823 6.695432 9.689818 10.440918 1.105799 4.160713 6.449022 6.436373 8.373051 7.571296 8.369178 4.132937 5.074707 9.188504 9.119331 10.491199 9.089926 11.179137 9.804381 11.023985 1.801451 0.000000 2.049201 3.888419 10.714511 8.420548 8.138639 6.857913 5.670500 6.163025 8.071283 7.639959 8.440139 4.341589 5.492464 9.963815 3.338785 4.124747 10.821188 8.115526 11.011580 11.854493 1.101070 5.218710 7.221292 6.775195 8.987702 8.034824 9.361433 4.290545 6.234860 10.292540 10.370954 11.868587 10.584326 12.650204 11.284350 12.364530 1.815102 1.808313 0.000000 4.806122 2.050802 9.568087 7.579753 4.854251 7.621288 6.116894 5.343371 8.074277 6.294850 6.249355 5.736635 3.926721 7.535549 4.474069 3.329342 8.534056 5.337229 9.421280 10.402051 4.299641 1.099979 8.087604 8.179022 9.165883 7.966044 8.364014 6.616749 3.583362 8.153170 7.391612 9.316527 8.146703 10.816685 9.987385 11.265343 3.463639 4.302932 5.237924 0.000000 4.892410 2.134155 8.312340 6.226684 4.054000 6.621570 5.205191 4.229090 6.789828 4.992112 4.935301 5.149818 2.879091 6.128238 4.155904 2.809871 7.308644 4.242605 8.245056 9.386693 4.931015 1.106884 7.207039 7.243489 7.875258 6.582390 7.002421 6.144635 2.307960 6.631646 5.936780 8.042138 7.102188 9.799362 9.138104 10.228927 4.251806 5.062731 5.948800 1.803999 0.000000 4.854417 2.139635 7.943558 6.230248 3.106351 6.547433 5.119944 4.127899 6.929926 4.873459 4.660475 5.074616 2.795657 5.959121 4.081712 2.741423 6.829624 3.626801 7.707357 8.629402 4.656796 1.106371 6.870300 7.283836 7.978125 7.008983 6.910310 6.077186 2.268773 6.680451 5.890090 7.642773 6.383361 9.030577 8.198687 9.514401 4.181882 4.384192 5.731211 1.809458 1.807520 0.000000 0.4965631 0.1586830 0.1311575 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= 249 250 250 250 251 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 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 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= 75988 LenC2= 12826 LenP2D= 40335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.82D-04 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.287703793967 -993.409977880674 -0.122274086707 -993.532919973789 -0.122942093115 -992.772102169366 0.760817804423 -993.551785270328 -0.779683100962 -993.633069339500 -0.081284069172 -993.634075263676 -0.001005924176 -993.634361084669 -0.000285820993 -993.634383331389 -0.000022246720 -993.634391188179 -0.000007856790 -993.634533322790 -0.000142134611 -993.634537956989 -0.000004634199 -993.634535200686 0.000002756303 -993.634538501266 -0.000003300580 -993.634538599803 -0.000000098538 -993.634538602748 -0.000000002944 -993.634538603033 -0.000000000285 -993.634538603049 -0.000000000016 -993.634538603018 0.000000000030 -993.634538603 19 9.898020262799e+02 -5.907774596774e+03 2.129333161527e+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. -8.08891518e-01 4.49919559e-01 1.45535702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005849630 0.003415632 0.002259089 0.001727180 -0.005627482 -0.002363495 0.013012517 0.056340424 -0.043946363 -0.002662989 0.005244391 0.012739147 0.034915682 -0.075921416 0.039739438 -0.005795213 0.007247642 0.005396322 0.000664737 0.009010583 0.000962470 -0.009726338 -0.000650167 -0.004380877 -0.001454419 0.002504356 -0.011643028 0.005263490 0.018003867 -0.010955172 -0.002177367 -0.013464998 -0.000574119 -0.006360073 -0.003204381 -0.003543146 -0.003084537 -0.005978289 -0.000754729 -0.008640786 -0.003606191 -0.014107376 -0.010835576 0.009663564 -0.000206396 0.004861005 0.009646342 0.001335836 0.002481467 -0.013852244 -0.002484215 -0.029694485 0.069981525 -0.033955847 -0.013985630 -0.048134519 0.039801042 -0.007977627 0.009161001 0.012995600 0.014501167 0.007409850 0.003975316 0.009786989 -0.001016078 0.000594996 -0.003338172 -0.000179983 -0.002290602 0.000655171 -0.002017261 -0.001627541 0.001345985 -0.005087302 -0.000408924 -0.000450706 0.002182658 0.005225792 0.005402552 -0.001474559 0.001226763 0.001822814 0.002268531 0.000703008 -0.000180833 -0.000380048 0.001524713 0.000706713 -0.001956332 0.002627270 -0.000060718 0.002005592 0.002840178 -0.002527300 0.002057921 0.001456533 -0.002431154 0.002356239 -0.000782474 -0.002066168 -0.006545259 -0.000481967 0.004355296 -0.003143820 0.001516363 0.000354812 0.002273782 -0.002178724 0.004721484 -0.002774396 0.000340771 0.003936787 -0.004430777 0.002229020 0.007242991 -0.003253581 0.001729465 -0.001048578 -0.008689686 -0.001217791 -0.003704709 -0.006605030 -0.005586714 -0.005405092 -0.002780099 0.002270367 0.075921416 0.015040156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.657223858333 -993.657237050180 -0.000013191847 -993.657236883852 0.000000166328 -993.657237096954 -0.000000213102 -993.657237131255 -0.000000034302 -993.657237137937 -0.000000006682 -993.657237138853 -0.000000000916 -993.657237138934 -0.000000000081 -993.657237138965 -0.000000000030 -993.657237139 9 9.887520643363e+02 -5.841153389075e+03 2.096701609515e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790815 -18.782679 -18.780049 -14.008184 -13.981665 -10.013281 -9.963265 -9.962762 -9.957621 -9.943406 -9.935316 -9.934679 -9.922928 -9.920303 -9.914711 -9.914674 -9.913604 -9.912311 -9.911301 -9.904632 -9.902154 -9.899464 -0.973678 -0.969545 -0.950343 -0.863637 -0.806179 -0.777718 -0.744997 -0.721131 -0.705064 -0.692566 -0.674221 -0.654631 -0.637836 -0.625756 -0.584377 -0.578317 -0.561042 -0.535931 -0.505355 -0.494325 -0.486173 -0.473523 -0.451753 -0.441154 -0.436016 -0.429922 -0.419643 -0.410129 -0.409098 -0.403800 -0.394809 -0.394444 -0.392504 -0.384277 -0.381757 -0.371078 -0.364536 -0.357447 -0.354994 -0.350326 -0.337640 -0.333920 -0.327842 -0.319594 -0.312401 -0.305462 -0.304596 -0.292381 -0.282274 -0.280809 -0.276081 -0.263794 -0.254671 -0.244568 -0.226837 -0.206611 -0.178845 -0.162326 -0.084467 -0.065501 -0.026729 0.004619 0.006327 0.031821 0.061021 0.064948 0.082145 0.084409 0.088950 0.099526 0.099789 0.104361 0.111069 0.118265 0.120851 0.123553 0.128688 0.134453 0.139093 0.142415 0.151713 0.159041 0.160481 0.163747 0.169086 0.170425 0.173859 0.178340 0.183721 0.185948 0.189176 0.192734 0.200420 0.204115 0.208780 0.215725 0.223644 0.229173 0.234884 0.240199 0.243503 0.247089 0.250648 0.253422 0.259504 0.261639 0.269992 0.276507 0.284286 0.291374 0.296790 0.305503 0.307919 0.312583 0.314155 0.321334 0.330156 0.334673 0.343909 0.350891 0.356102 0.361168 0.365102 0.379199 0.387392 0.390111 0.398223 0.407786 0.410071 0.415080 0.417535 0.424386 0.431543 0.436902 0.443917 0.451472 0.453739 0.463279 0.467498 0.469983 0.485562 0.493847 0.497976 0.512097 0.519957 0.533308 0.561931 0.569290 0.583290 0.586613 0.593223 0.604548 0.612095 0.632739 0.633408 0.649340 0.671643 0.685118 0.697590 0.700930 0.716639 0.736851 0.763424 0.768151 0.804210 0.806003 0.822256 0.825475 0.847268 0.854792 0.861264 0.874954 0.879222 0.887834 0.900604 0.927250 0.934184 0.947523 0.968554 0.972424 0.994305 1.009656 1.022562 1.029692 1.048198 1.055987 1.066612 1.068716 1.078965 1.085504 1.105074 1.107253 1.114385 1.128474 1.133952 1.143732 1.152992 1.157069 1.185658 1.187529 1.196979 1.214251 1.225525 1.258550 1.268828 1.271417 1.307113 1.358620 1.363841 1.377829 1.440959 1.450065 1.547469 1.643440 1.760040 1.806376 22.296933 22.397446 22.494496 22.525777 22.528228 22.556176 22.581030 22.600914 22.607938 22.621489 22.654338 22.657513 22.675556 22.721226 22.744049 22.769652 22.822695 31.529215 31.553583 41.508165 41.560116 41.567971 29.116572 29.116953 29.116972 22.045168 22.048277 15.957866 15.956175 15.955253 15.955630 15.958165 15.958807 15.958544 15.947694 15.955687 15.954654 15.952899 15.953962 15.957516 15.955454 15.956216 15.951837 15.953092 2.635387 2.479289 2.612625 1.780647 2.156505 1.596121 1.529288 1.527483 1.710987 1.522011 1.634180 1.583979 1.616664 1.591505 1.585642 1.561602 1.541489 1.546224 1.573754 1.362228 1.701237 1.547231 1.524071 1.326913 1.111876 1.259463 1.435514 1.416507 1.283072 1.341775 1.221202 1.288415 1.269057 1.253062 1.353078 1.275563 1.629945 1.270567 1.309014 1.166059 1.367297 1.260742 1.246717 1.671421 1.441940 1.370918 1.581852 1.786108 1.867102 1.596710 1.944971 1.544026 1.826313 1.715114 2.298256 1.570117 1.883895 1.587910 1.991774 1.654251 1.557925 1.807457 1.797007 1.983176 1.863595 1.538573 1.274567 1.369982 1.315706 1.173756 1.337883 1.499861 1.269168 1.383032 1.371857 1.427529 1.383656 1.249950 1.263343 1.357033 1.257744 1.388397 1.269537 1.504673 1.643051 1.126221 1.177172 1.359558 1.327093 1.419595 1.239583 1.631583 1.536605 1.371274 1.527313 1.574888 1.846622 1.482714 1.527539 1.206099 1.302558 2.043413 1.284964 1.464172 1.330228 1.496419 1.481336 1.343665 1.570937 1.815568 1.459702 1.497053 1.893234 1.797337 1.706459 1.966846 1.620047 1.845965 1.751546 1.603306 2.013765 1.495624 2.285466 1.629398 1.886801 1.856608 2.209293 1.769988 2.186684 1.855212 2.708691 1.924272 2.304844 1.972450 2.171565 2.256578 2.078017 2.246509 1.632150 1.519207 2.766617 1.989256 1.759602 2.055258 2.279725 1.737641 2.145900 2.043881 1.941994 2.452878 2.657124 2.273061 2.564384 2.099769 2.571007 2.291284 2.183066 2.081267 2.256020 2.211546 2.277166 2.328202 2.599046 2.529018 2.444428 2.498392 2.482904 2.691452 2.846622 2.833496 2.467284 3.766681 2.966249 3.037067 2.850493 3.003936 2.906901 2.958275 2.798165 2.976706 2.802136 2.723149 2.899551 2.825839 2.715016 2.758327 2.747434 2.685903 2.689066 2.717228 2.699295 2.651660 2.686283 2.767596 2.824341 2.889284 2.888504 2.828885 2.854715 2.875076 2.683358 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0.94724 0.87967 0.08119 0.24814 0.14793 1.17442 0.81392 0.76807 0.34784 0.77371 0.93838 0.82609 -0.03418 0.00000 0.20284 1.17439 0.81390 0.76418 0.33972 0.88774 0.81754 0.84521 0.02989 -0.08198 0.21392 1.17428 0.81412 0.72815 0.64851 0.89887 0.87654 0.90124 0.17067 0.13649 0.15066 1.17462 0.81351 0.78376 0.37391 0.79448 0.90501 0.82022 0.24695 0.19718 0.22008 1.17475 0.81389 0.80185 0.33879 0.70616 0.88037 0.82631 0.09334 0.03265 0.03966 1.17419 0.81430 0.72796 0.71679 0.90899 0.94869 0.88351 0.19502 0.23459 0.15697 1.17438 0.81431 0.75113 0.68156 0.84908 0.87519 0.90103 0.14694 0.14435 0.16703 1.17435 0.81428 0.74830 0.69801 0.94993 0.71713 0.96527 0.20174 0.08418 0.19329 0.50959 0.25966 0.51257 0.25903 0.51574 0.25816 0.51295 0.25772 0.47336 0.16737 0.51197 0.22799 0.51314 0.21259 0.51088 0.25275 0.51148 0.25859 0.50444 0.25659 0.50541 0.23032 0.50578 0.25753 0.49984 0.24727 0.50492 0.23951 0.51040 0.23440 0.51267 0.27069 0.51432 0.26005 0.51355 0.24977 0.51200 0.26301 0.50865 0.23438 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278488 -0.289016 -0.260174 -0.413593 -0.083384 -0.563263 0.422711 0.230928 -0.443231 0.175441 0.180908 -0.598016 -0.499966 -0.554662 0.188906 0.195494 -0.499534 -0.329717 0.292233 -0.761014 -0.505007 -0.546496 0.230754 0.228395 0.226102 0.229331 0.359269 0.260036 0.274263 0.236366 0.229932 0.238965 0.264273 0.236688 0.252897 0.255576 0.255197 0.216637 0.225627 0.236674 0.224992 0.256970 0.00000 -1.09830879e+00 5.19286253e-01 1.51014842e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7916 1.3199 0.3838 3.1117 -105.1033 -131.6756 -127.0676 -3.8097 -1.1605 4.5121 16.1789 -10.3934 -5.7854 -3.8097 -1.1605 4.5121 -89.8107 -9.2749 -14.1251 17.8791 -98.9896 62.1494 -24.6732 -17.0212 -35.5585 5.2095 -6868.2256 -2402.4416 -638.5370 41.6431 161.9707 -83.8823 91.2536 128.6309 53.3907 -1679.7932 -1292.0488 -517.3263 39.9046 59.2791 -8.9485 0 -993.6572371 7.098E-9 1.655E-5 12.0285877,-7.72726,-4.3013278,-2.8324346,-0.8628202,3.3546092 C01 [X(C17H20N2O3)] -1.0983088 0.5192863 0.1510148 @ -0.000002914 0.000010443 -0.000019480 -0.000024295 -0.000040068 -0.000001217 0.000001977 0.000025461 -0.000004104 -0.000004318 0.000022046 -0.000025402 0.000008760 -0.000013132 0.000004591 0.000029030 0.000044235 -0.000004216 0.000000954 -0.000027266 0.000000656 0.000010148 0.000023900 0.000016848 -0.000001579 -0.000022374 -0.000018178 0.000003415 -0.000021264 0.000003226 0.000006348 0.000002766 -0.000012737 0.000028766 -0.000011882 -0.000006073 -0.000006844 -0.000016041 -0.000001542 0.000009228 -0.000010646 0.000001290 -0.000036001 -0.000015984 -0.000021542 0.000024415 0.000008450 -0.000007980 -0.000007512 0.000026860 0.000020947 -0.000002396 0.000019324 0.000011496 -0.000010037 -0.000055378 0.000005205 0.000061976 0.000015512 0.000045941 0.000010820 0.000019123 0.000013577 0.000009428 0.000048464 0.000000575 -0.000022924 -0.000006808 -0.000013569 0.000003134 -0.000006962 0.000013123 -0.000009074 -0.000000652 -0.000012304 0.000000221 -0.000001960 0.000010997 -0.000029708 -0.000017363 0.000006561 -0.000002388 0.000002005 -0.000000508 0.000000531 -0.000005202 0.000001987 0.000004831 0.000005396 -0.000001529 -0.000001490 -0.000001184 0.000006606 0.000001564 -0.000004992 -0.000004467 0.000000086 -0.000003717 -0.000003788 -0.000017213 0.000004625 -0.000012329 -0.000014345 0.000000074 -0.000012118 -0.000019288 -0.000001545 -0.000011305 -0.000003380 0.000006016 0.000005576 0.000003624 -0.000008764 -0.000012528 0.000002830 0.000008550 0.000008278 -0.000000290 -0.000000665 0.000012400 -0.000007907 0.000008763 0.000001311 0.000001815 -0.000008163 0.000015725 280.19349999999986 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271094 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.19349999999986 0 1 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18650.inp" -scrdir="/scratch/" chk=000271094-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 000271094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000032 0.052516 0.012688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.0424426747 260 608 260 80 80 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 0 280.19349999999986 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906613 0.000000 8.862617 8.416480 0.000000 6.441817 6.170813 2.830800 0.000000 6.828586 4.752900 5.627516 4.909719 0.000000 4.924434 5.774742 4.656891 2.467863 6.178309 0.000000 3.695537 4.255079 5.289357 2.834941 5.232720 1.520639 0.000000 4.254283 3.775771 4.835106 2.437903 3.912877 2.545947 1.428139 0.000000 6.057208 6.413116 3.826219 1.472059 6.123732 1.541493 2.484058 2.827826 0.000000 5.742600 5.018275 3.507523 1.384546 3.632124 2.911604 2.522583 1.489884 2.502742 0.000000 6.673289 5.390186 3.449185 2.411422 2.625318 4.281385 3.819017 2.570709 3.781600 1.410726 0.000000 2.375161 3.712651 6.662226 4.236571 5.931353 2.554335 1.407886 2.446648 3.740881 3.808131 4.992446 0.000000 3.771734 2.476722 5.976143 3.729286 3.432381 3.839006 2.447100 1.418597 4.189551 2.541833 3.072781 2.794531 0.000000 8.165388 6.843601 2.891273 2.935903 3.490074 5.252145 5.107238 3.977948 4.393627 2.588757 1.533795 6.379885 4.557466 0.000000 1.398537 2.426225 7.532853 5.111542 5.628038 3.865847 2.470938 2.861192 4.880070 4.350330 5.282373 1.413117 2.450297 6.769043 0.000000 2.523170 1.406474 7.229109 4.896326 4.442055 4.370056 2.849929 2.472840 5.052909 3.841186 4.465062 2.445206 1.407853 5.962110 1.432280 0.000000 9.100264 7.877073 2.446077 3.793210 3.984495 5.951658 5.977958 4.981084 5.215538 3.611810 2.602715 7.260799 5.627937 1.549309 7.720002 6.985751 0.000000 6.570975 4.827381 4.588321 3.727330 1.205806 5.194063 4.402189 3.051149 4.990147 2.492226 1.422196 5.309204 2.942365 2.476249 5.255078 4.197482 3.204704 0.000000 9.253727 8.489834 1.265905 3.603072 5.059290 5.505037 5.879969 5.201837 4.811072 3.854872 3.342081 7.207315 6.136406 2.597911 7.904964 7.427041 1.525362 4.185588 0.000000 10.212495 9.519964 2.424354 4.954790 5.876070 6.540351 6.965129 6.383728 6.042337 5.163603 4.628644 8.217404 7.276513 3.975529 8.916396 8.489997 2.597965 5.209604 1.519485 0.000000 1.477676 2.830806 9.836402 7.562612 7.050211 6.216738 4.908223 5.228581 7.350408 6.690573 7.417123 3.684284 4.456974 8.943551 2.493699 3.082364 9.813707 7.042699 10.078296 10.948829 0.000000 4.375463 1.470619 8.492566 6.481788 4.025504 6.612773 5.128570 4.272325 7.008323 5.196354 5.187687 4.900143 2.854349 6.506863 3.760676 2.454940 7.537884 4.357956 8.386812 9.412097 4.179281 0.000000 5.418642 6.283369 4.296510 2.765424 6.222989 1.108896 2.176484 3.045510 2.174215 3.214038 4.423833 3.119786 4.336915 5.331273 4.393848 4.892931 5.746359 5.280719 5.097661 5.928160 6.593921 7.085519 0.000000 4.899920 6.233086 5.573398 3.427332 7.203624 1.105055 2.171465 3.429728 2.188050 3.952345 5.345330 2.688941 4.584294 6.292496 4.085335 4.866153 7.016606 6.244888 6.505888 7.505595 6.285789 7.225749 1.785086 0.000000 7.000923 7.500977 3.621784 2.092427 6.948801 2.198215 3.458324 3.878807 1.103389 3.367769 4.497709 4.653999 5.264931 4.831306 5.880903 6.129556 5.444149 5.788120 4.776583 5.904935 8.317810 8.095746 2.485746 2.579384 0.000000 5.991114 6.325141 4.667642 2.130376 6.500659 2.177906 2.778391 3.084442 1.109388 2.950254 4.204261 3.844812 4.258563 4.802275 4.878196 5.036407 5.849388 5.383476 5.630550 6.957084 7.337876 6.928248 3.087707 2.484116 1.788664 0.000000 7.410024 7.059912 1.856777 1.032325 5.160870 3.226108 3.777951 3.351116 2.157599 2.075125 2.601088 5.185608 4.589621 2.608465 6.074440 5.816617 3.164443 3.975613 2.750965 4.122438 8.494897 7.265108 3.260191 4.155030 2.297136 2.885561 0.000000 2.525279 4.568347 7.243671 4.901537 6.979792 2.781332 2.180316 3.447395 4.131716 4.699187 5.953446 1.095088 3.889171 7.283266 2.145424 3.423373 8.099041 6.343805 7.889454 8.832992 3.891735 5.858064 3.265709 2.497215 4.881130 4.229110 5.808482 0.000000 4.669210 2.716803 6.057726 4.066212 2.659308 4.708097 3.432445 2.167742 4.804707 2.751076 2.773609 3.883917 1.090197 4.155494 3.435124 2.157930 5.278690 2.323322 6.043339 7.199897 5.158906 2.489532 5.164732 5.529033 5.850641 4.845944 4.798875 4.978296 0.000000 8.392011 7.308911 2.629768 2.562980 4.486565 5.024911 5.115706 4.158573 3.901260 2.708958 2.176227 6.455663 4.936913 1.105340 7.000660 6.327743 2.183882 3.394367 2.763233 4.256223 9.313693 7.097165 5.200691 5.981325 4.198623 4.213809 2.108258 7.280537 4.670962 0.000000 8.630359 6.980274 3.917514 3.860585 3.401455 6.155323 5.847832 4.592470 5.278265 3.353443 2.151138 7.037233 4.895212 1.106823 7.254183 6.281181 2.153160 2.627104 3.490549 4.744093 9.317461 6.427490 6.325707 7.175759 5.775926 5.529706 3.632388 8.002499 4.269751 1.772696 0.000000 10.141667 8.797726 3.062564 4.674293 4.711946 6.942985 7.013848 5.990842 6.074699 4.587798 3.529981 8.312390 6.587859 2.196897 8.754735 7.965440 1.112996 4.053248 2.123126 2.885172 10.847340 8.349964 6.765718 7.983806 6.215330 6.634830 3.963156 9.156236 6.145245 2.617467 2.380721 0.000000 8.997653 7.630388 3.231802 4.393850 3.384793 6.315907 6.159859 5.104769 5.814548 3.923301 2.779678 7.333779 5.562626 2.198098 7.654595 6.849903 1.108169 2.882274 2.159011 2.745687 9.562052 7.209880 6.031500 7.411878 6.146708 6.493588 3.915984 8.206443 5.149512 3.102281 2.589376 1.763024 0.000000 11.036009 10.114794 3.260077 5.772507 6.098528 7.527106 7.859889 7.147949 6.956069 5.879939 5.128480 9.113141 7.924108 4.270589 9.721597 9.175126 2.746815 5.562253 2.182519 1.104236 11.708308 9.861369 6.967735 8.518435 6.850247 7.807530 4.929112 9.787810 7.713189 4.631522 4.823664 2.643058 2.778739 0.000000 9.758999 9.109678 3.006377 5.134776 5.546411 6.429702 6.736621 6.192366 6.188334 5.152069 4.646723 7.883293 7.003893 4.321360 8.517513 8.119836 3.014767 5.010950 2.148708 1.107995 10.396977 9.037166 5.718300 7.405872 6.157890 7.162647 4.458565 8.487160 6.971332 4.782213 5.105133 3.526531 2.791199 1.777569 0.000000 10.693568 10.250321 2.579457 5.287911 6.871918 6.692987 7.334692 6.934320 6.180144 5.735328 5.409068 8.594325 7.958021 4.762008 9.426899 9.138372 3.509797 6.132770 2.168373 1.101060 11.509958 10.253139 6.010302 7.563433 5.851015 7.130012 4.392762 9.101194 7.987806 4.837099 5.597817 3.731200 3.809075 1.811005 1.791452 0.000000 2.137245 2.322757 10.161347 7.829624 6.892713 6.756505 5.348155 5.430730 7.729878 6.856579 7.458878 4.246981 4.430831 8.962295 2.892856 3.037782 9.922907 6.979872 10.344289 11.281564 1.100249 3.527344 7.224586 6.897846 8.755747 7.621354 8.773858 4.625896 4.949798 9.362312 9.209274 10.907376 9.659569 11.973863 10.769718 11.915032 0.000000 2.135475 2.968169 9.547578 7.506925 6.605759 6.243257 4.943899 5.176906 7.427903 6.568084 7.186164 3.851706 4.418563 8.718811 2.748721 3.171852 9.443823 6.695433 9.689818 10.440918 1.105799 4.160713 6.449022 6.436373 8.373051 7.571296 8.369178 4.132937 5.074708 9.188504 9.119330 10.491199 9.089926 11.179137 9.804381 11.023985 1.801451 0.000000 2.049200 3.888418 10.714512 8.420549 8.138638 6.857913 5.670500 6.163024 8.071283 7.639959 8.440139 4.341589 5.492464 9.963815 3.338784 4.124747 10.821188 8.115526 11.011580 11.854493 1.101070 5.218710 7.221292 6.775194 8.987702 8.034824 9.361433 4.290545 6.234860 10.292540 10.370954 11.868587 10.584326 12.650204 11.284350 12.364531 1.815102 1.808313 0.000000 4.806121 2.050802 9.568088 7.579753 4.854251 7.621288 6.116894 5.343371 8.074277 6.294849 6.249356 5.736635 3.926721 7.535549 4.474069 3.329341 8.534055 5.337230 9.421281 10.402051 4.299641 1.099980 8.087603 8.179021 9.165883 7.966044 8.364014 6.616749 3.583362 8.153169 7.391612 9.316527 8.146703 10.816685 9.987385 11.265344 3.463639 4.302933 5.237924 0.000000 4.892410 2.134155 8.312340 6.226684 4.053999 6.621570 5.205191 4.229089 6.789828 4.992112 4.935301 5.149818 2.879091 6.128237 4.155904 2.809871 7.308644 4.242605 8.245056 9.386693 4.931015 1.106884 7.207038 7.243488 7.875258 6.582390 7.002421 6.144635 2.307960 6.631646 5.936780 8.042138 7.102188 9.799362 9.138104 10.228928 4.251806 5.062731 5.948800 1.803999 0.000000 4.854416 2.139636 7.943558 6.230248 3.106351 6.547433 5.119943 4.127899 6.929926 4.873459 4.660475 5.074616 2.795657 5.959121 4.081712 2.741423 6.829624 3.626801 7.707357 8.629402 4.656795 1.106371 6.870300 7.283835 7.978125 7.008983 6.910310 6.077185 2.268773 6.680451 5.890090 7.642773 6.383361 9.030577 8.198687 9.514402 4.181882 4.384192 5.731211 1.809458 1.807521 0.000000 C17H20N2O3 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 0 280.19349999999986 AuxInfo=1/0/N:20,21,22,17,14,6,9,12,13,18,19,7,11,8,15,16,10,5,4,3,1,2/CRV:8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:42OOO1NN1CC3C3CC3C3C3C3CC3C3CC2C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s4s8;s10;s7;s8;s11;s1s12;s2s13s15;s14;s5s11;s3s17;s19;s1;s2;s6;s6;s9;s9;s4;s12;s13;s14;s14;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4965631 0.1586830 0.1311575 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= 75988 LenC2= 12826 LenP2D= 40335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.82D-04 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= 249 249 249 249 249 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -993.324922289990 -993.437811860179 -0.112889570189 -993.519457781868 -0.081645921689 -992.885186508229 0.634271273639 -993.600259327902 -0.715072819673 -993.654955122710 -0.054695794808 -993.657004001812 -0.002048879102 -993.657207526093 -0.000203524281 -993.657243123080 -0.000035596987 -993.657254817627 -0.000011694547 -993.657241769596 0.000013048031 -993.657245405658 -0.000003636063 -993.657242241977 0.000003163681 -993.657245975582 -0.000003733605 -993.657246103559 -0.000000127976 -993.657246105931 -0.000000002372 -993.657246106530 -0.000000000599 -993.657246106595 -0.000000000065 -993.657246106628 -0.000000000033 -993.657246107 19 9.887520179929e+02 -5.841153095222e+03 2.096701388448e+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= 760000000 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= 1.44D-14 1.00D-09 XBig12= 7.34D+02 1.63D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.92D+02 4.69D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.18D+00 1.19D-01. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.18D-03 2.13D-03. 84 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.44D-07 6.13D-05. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.72D-11 5.12D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.83D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 597 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.553 6.866 246.393 -12.931 4.193 135.004 479.691 21.813 569.375 -41.533 36.080 231.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5987.900S 2018-03-16T09:19:29.000+01:00 -18.79081 -18.78268 -18.78004 -14.00820 -13.98166 -10.01328 -9.96327 -9.96276 -9.95763 -9.94341 -9.93532 -9.93468 -9.92293 -9.92031 -9.91471 -9.91468 -9.91361 -9.91231 -9.91130 -9.90463 -9.90216 -9.89947 -0.97368 -0.96955 -0.95034 -0.86364 -0.80618 -0.77772 -0.74500 -0.72113 -0.70506 -0.69257 -0.67422 -0.65463 -0.63784 -0.62576 -0.58438 -0.57832 -0.56104 -0.53593 -0.50536 -0.49433 -0.48617 -0.47352 -0.45175 -0.44115 -0.43602 -0.42993 -0.41964 -0.41013 -0.40910 -0.40380 -0.39481 -0.39445 -0.39250 -0.38428 -0.38176 -0.37108 -0.36454 -0.35745 -0.35500 -0.35033 -0.33764 -0.33392 -0.32784 -0.31959 -0.31240 -0.30547 -0.30460 -0.29238 -0.28227 -0.28081 -0.27608 -0.26379 -0.25467 -0.24457 -0.22683 -0.20661 -0.17885 -0.16233 -0.08446 -0.06550 -0.02673 0.00462 0.00632 0.03183 0.06103 0.06496 0.08215 0.08441 0.08895 0.09953 0.09979 0.10436 0.11107 0.11826 0.12084 0.12356 0.12869 0.13445 0.13910 0.14241 0.15171 0.15904 0.16048 0.16374 0.16908 0.17042 0.17387 0.17834 0.18372 0.18595 0.18918 0.19273 0.20042 0.20412 0.20878 0.21573 0.22363 0.22917 0.23488 0.24019 0.24349 0.24709 0.25066 0.25342 0.25944 0.26162 0.26999 0.27649 0.28427 0.29135 0.29678 0.30549 0.30791 0.31257 0.31415 0.32133 0.33013 0.33467 0.34389 0.35088 0.35610 0.36116 0.36510 0.37921 0.38739 0.39009 0.39821 0.40779 0.41006 0.41509 0.41753 0.42440 0.43154 0.43690 0.44391 0.45149 0.45374 0.46328 0.46748 0.47000 0.48558 0.49387 0.49799 0.51208 0.51996 0.53334 0.56193 0.56927 0.58327 0.58660 0.59321 0.60454 0.61209 0.63271 0.63341 0.64934 0.67167 0.68513 0.69759 0.70088 0.71664 0.73684 0.76340 0.76816 0.80423 0.80599 0.82224 0.82548 0.84726 0.85480 0.86126 0.87495 0.87921 0.88783 0.90059 0.92724 0.93418 0.94752 0.96854 0.97242 0.99427 1.00963 1.02256 1.02968 1.04819 1.05596 1.06661 1.06870 1.07897 1.08550 1.10507 1.10725 1.11438 1.12847 1.13393 1.14372 1.15294 1.15706 1.18564 1.18755 1.19696 1.21423 1.22551 1.25855 1.26881 1.27139 1.30709 1.35860 1.36385 1.37780 1.44093 1.45004 1.54745 1.64344 1.76005 1.80639 22.29693 22.39745 22.49449 22.52578 22.52823 22.55617 22.58103 22.60092 22.60793 22.62148 22.65434 22.65751 22.67555 22.72122 22.74404 22.76965 22.82269 31.52922 31.55357 41.50817 41.56012 41.56798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278497 -0.289034 -0.260189 -0.413551 -0.083382 -0.563144 0.422774 0.230831 -0.443238 0.175254 0.180939 -0.598081 -0.500019 -0.554523 0.188952 0.195654 -0.499658 -0.329720 0.292242 -0.760977 -0.505035 -0.546478 0.230716 0.228372 0.226084 0.229325 0.359281 0.260051 0.274305 0.236316 0.229913 0.238986 0.264290 0.236686 0.252886 0.255563 0.255203 0.216641 0.225637 0.236670 0.224984 0.256970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N N C C C C C C C C C C C C C C C C C -0.278497 -0.289034 -0.260189 -0.054270 -0.083382 -0.104056 0.422774 0.230831 0.012171 0.175254 0.180939 -0.338030 -0.225714 -0.088294 0.188952 0.195654 0.003618 -0.329720 0.292242 -0.015842 0.192447 0.172146 0.00000 1.11405101e+00 -4.90325123e-01 1.30781348e-01 2.88553089e+02 6.86586389e+00 2.46393013e+02 -1.29310364e+01 4.19336667e+00 1.35004193e+02 -10.2455 -4.0071 -1.0963 0.0003 0.0004 0.0008 25.8911 33.3098 43.2529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8817 33.3027 43.2524 49.8384 64.3325 76.5378 91.5333 101.1435 113.2721 132.8486 140.3399 143.9414 160.1633 193.6620 205.6498 215.4249 223.3964 254.8933 268.4152 283.8168 323.4228 327.2775 349.8752 364.3529 382.5324 416.9921 446.8872 455.1640 465.1242 469.2068 494.5889 526.7792 536.8412 567.4045 590.7465 605.7165 638.2336 655.1385 701.0560 714.2300 740.6298 746.1625 753.8110 781.5890 809.9119 859.9178 867.8423 887.1277 914.1981 919.9425 944.1092 961.8078 964.7932 982.5387 1016.7090 1034.4676 1060.8977 1064.1950 1108.7613 1110.5786 1118.6893 1143.6513 1155.6171 1159.5343 1172.8667 1183.5842 1189.0618 1199.8911 1224.1553 1237.6903 1260.7784 1276.9646 1281.3824 1313.0272 1321.3988 1334.6573 1352.6386 1374.5423 1378.9206 1390.9798 1421.4843 1424.2701 1437.0718 1442.1699 1449.9117 1451.9637 1453.4474 1454.4226 1460.4353 1468.8490 1470.7613 1477.6226 1479.5264 1494.0531 1507.1234 1559.3752 1599.7008 1620.0204 1624.3875 2106.5676 2951.5083 2965.6405 2967.5582 2976.4049 2983.9173 2987.6263 2993.1586 3017.3370 3049.5063 3054.6413 3060.4485 3067.1452 3071.1162 3097.6254 3123.4840 3126.0707 3131.4378 3148.8622 3195.5760 3332.9527 3.9898 3.4973 3.2499 5.1732 3.4135 3.6929 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