Gaussian 09 GINC-KIMIK2077 CBGUSER 000040913 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4804.inp" -scrdir="/scratch/" chk=000040913.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040913 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 16 16 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.4157 0.9721 1.3601 0.9726 1.5434 1.5438 1.5455 1.5378 1.5391 1.5386 1.1007 1.5491 1.5307 1.1007 1.5417 1.528 1.0988 1.5279 1.0976 1.5312 1.0974 1.0974 1.5298 1.0956 1.0945 1.0954 1.0967 1.0962 1.0956 1.5249 1.0973 1.0963 1.0954 1.0958 1.0942 1.412 1.4066 1.5087 1.0968 1.0975 1.4059 1.3966 1.0859 1.3919 1.0882 1.3888 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 20 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 20 43 43 18 19 19 107.6074 108.9598 100.9846 111.5234 111.8178 112.3649 110.2219 109.7089 113.5082 104.275 108.6317 115.7141 107.564 106.7988 113.2902 112.1666 106.5368 109.5739 107.8213 107.1295 109.0358 111.5753 108.8262 114.6395 107.5808 104.9062 113.4572 110.5768 108.0268 105.0655 110.873 108.7608 113.5711 110.1225 110.3783 108.9437 107.7617 105.7385 106.13 110.8937 112.5014 111.1186 109.2675 106.9785 111.8914 110.9054 110.1917 107.0231 110.3766 106.2604 106.1252 111.7605 110.6376 110.655 111.209 106.5302 109.7365 110.3376 110.885 109.6505 109.132 107.0508 111.0806 111.2061 112.0491 107.459 107.6376 107.183 120.8486 120.8762 118.1304 113.5161 108.5896 109.2279 109.8787 107.9841 107.4727 122.2433 119.923 117.7984 121.3225 121.1263 117.5485 120.8296 119.4138 119.7561 120.0861 119.5519 120.3613 120.1514 120.2038 119.6434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 17 17 43 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 11 24 18 19 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 20 43 20 43 2 19 2 19 2 18 2 18 -60.8015 -178.5473 62.5422 -0.3036 -179.8677 166.7974 40.0064 -73.6028 47.2455 -79.5455 166.8454 -76.0102 157.1988 43.5897 -160.3537 -39.4522 77.877 -41.4073 79.4942 -163.1765 81.2895 -157.809 -40.4798 -49.5902 -172.0746 71.5488 -162.157 75.3586 -41.018 74.8576 -47.6268 -164.0035 -176.0539 -56.4197 63.5165 -64.5727 55.0616 174.9977 59.6694 179.3036 -60.7602 -51.5834 -176.2801 66.8012 68.9421 -55.7546 -172.6733 -171.79 63.5134 -53.4054 -26.0918 -146.8798 93.3544 -151.4969 87.7151 -32.0507 88.8166 -31.9714 -151.7372 55.0216 -177.3391 -62.0573 -178.8902 -51.2509 64.0309 -62.6165 65.0228 -179.6954 -168.083 70.9861 -47.4471 65.1906 -55.7403 -174.1735 -51.5202 -172.451 69.1158 -56.6035 -176.0247 66.5987 177.5075 58.0863 -59.2903 61.2631 -58.1582 -175.5348 21.041 -163.4146 145.5989 -38.8568 -96.6277 78.9166 146.7684 26.0536 -92.4813 23.991 -96.7238 144.7413 -94.7672 144.518 25.9831 55.5874 177.2693 -67.5102 178.7205 -59.5976 55.6229 -67.0069 54.6751 169.8956 1.3327 122.7594 -119.0476 121.9754 -116.5979 1.5951 -120.2091 1.2176 119.4106 -46.7207 -169.2408 73.8355 74.624 -47.8962 -164.8198 -168.4122 69.0677 -47.856 -3.5013 178.705 -179.1651 3.0412 -178.2553 1.1238 -2.5927 176.7864 16.4509 -165.7107 138.2557 -43.9059 -104.8048 73.0335 -1.7332 178.5144 -179.6237 0.6239 0.7714 -179.52 -178.6292 1.0794 -179.7089 -0.1424 0.0426 179.6091 -179.8029 0.6308 0.4908 -179.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12811 LenP2D= 41642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00245 0.00485 0.00534 0.00616 0.00722 0.00994 0.01082 0.01206 0.01406 0.01589 0.01887 0.02068 0.02077 0.02102 0.02179 0.02190 0.02219 0.02230 0.02344 0.02428 0.03045 0.03268 0.03756 0.03939 0.03956 0.04036 0.04457 0.04546 0.04667 0.04704 0.04805 0.04959 0.05052 0.05123 0.05267 0.05313 0.05370 0.05428 0.05502 0.05586 0.05659 0.05710 0.05973 0.06392 0.06749 0.07024 0.07270 0.07450 0.07893 0.08052 0.08099 0.08312 0.08520 0.09460 0.09719 0.10281 0.11555 0.11737 0.12416 0.13954 0.14831 0.15287 0.15991 0.16000 0.16001 0.16012 0.16037 0.16123 0.16208 0.17164 0.18378 0.18899 0.20083 0.21051 0.22494 0.22601 0.24179 0.24531 0.24931 0.24969 0.26273 0.27032 0.27221 0.27743 0.27979 0.28120 0.28676 0.28958 0.29102 0.29396 0.29787 0.29992 0.30945 0.33593 0.33640 0.33798 0.33874 0.33955 0.33979 0.33999 0.34009 0.34043 0.34059 0.34099 0.34115 0.34154 0.34170 0.34186 0.34225 0.34324 0.34425 0.34771 0.35054 0.35274 0.35403 0.38833 0.39685 0.41446 0.44226 0.45701 0.46737 0.47934 0.51030 0.52888 0.53315 RFO step: Lambda=-1.55790973D-07. 1 2 0.00065119 0.00000074 0.00000112 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 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2.05725 1.96864 1.93006 1.89780 1.91259 1.89857 1.85219 2.12655 2.09107 2.06552 2.13814 2.08552 2.05952 2.11193 2.07716 2.09409 2.07508 2.12513 2.08297 2.14709 2.04324 2.09284 -1.13266 3.08387 0.98487 -0.00688 -3.14150 2.90380 0.67162 -1.32058 0.85607 -1.37611 2.91489 -1.31297 2.73804 0.74584 -2.79113 -0.69883 1.35766 -0.75217 1.34013 -2.88657 1.40405 -2.78683 -0.73035 -0.88704 -3.03411 1.23564 -2.81949 1.31662 -0.69681 1.30323 -0.84384 -2.85727 -3.01093 -0.91625 1.18809 -1.05399 1.04068 -3.13817 1.10606 -3.08245 -0.97812 -0.93232 -3.12205 1.11033 1.19388 -0.99585 -3.04666 -2.99600 1.09745 -0.95336 -0.40858 -2.53143 1.68745 -2.61217 1.54816 -0.51614 1.58285 -0.54000 -2.60430 0.98620 -3.07241 -1.02841 -3.08131 -0.85673 1.18727 -1.05751 1.16707 -3.07212 -2.93777 1.23255 -0.82185 1.13678 -0.97608 -3.03049 -0.88645 -2.99932 1.22946 -1.00773 -3.10814 1.13741 3.07641 0.97599 -1.06164 1.01728 -1.08313 -3.12076 0.32420 -2.86570 2.50069 -0.68920 -1.72640 1.36689 2.62763 0.53837 -1.51123 0.45810 -1.63117 2.60242 -1.56649 2.62743 0.57784 0.98776 3.11416 -1.13701 3.12927 -1.02752 1.00450 -1.14252 0.98388 3.01590 -0.02837 2.02024 -2.15767 2.08220 -2.15239 -0.04710 -2.13219 -0.08358 2.02170 -0.83505 -2.98367 1.27243 1.27319 -0.87542 -2.90251 -2.95692 1.17765 -0.84944 -0.04705 3.10481 -3.14153 0.01033 -3.10578 0.03122 -0.01070 3.12630 0.30520 -2.84651 2.46351 -0.68821 -1.80184 1.32962 -0.00205 -3.13857 -3.13372 0.01293 0.00242 3.14073 -3.13464 0.00366 -3.14091 -0.00648 -0.00443 3.13000 3.14112 0.00628 0.00273 -3.13211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000015 0.006126 0.000651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298489e-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 R45 R46 R47 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 7 40 20 44 4 7 8 13 5 9 21 6 12 22 10 14 23 11 24 10 25 26 11 27 28 29 30 31 32 15 33 34 35 36 37 16 17 16 38 39 18 19 41 20 42 20 43 1.4709 0.9909 1.4095 0.9893 1.5658 1.5636 1.5568 1.5455 1.5489 1.5659 1.1127 1.5524 1.5437 1.1139 1.552 1.5376 1.1142 1.5434 1.1148 1.5473 1.107 1.1074 1.5614 1.1044 1.1054 1.106 1.1088 1.1046 1.1033 1.5418 1.1083 1.1081 1.1092 1.1072 1.1044 1.4255 1.4217 1.5276 1.1074 1.1107 1.4178 1.4066 1.0953 1.4106 1.0999 1.4119 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 20 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 12 5 5 5 10 10 14 1 1 1 3 3 11 3 3 3 10 10 25 4 4 4 11 11 27 6 6 6 8 8 29 7 7 7 9 9 31 5 5 5 15 15 33 3 3 3 35 35 36 6 6 16 12 12 12 16 16 38 14 14 15 14 14 19 16 16 20 17 17 20 2 2 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 44 7 8 13 8 13 13 5 9 21 9 21 21 6 12 22 12 22 22 10 14 23 14 23 23 3 11 24 11 24 24 10 25 26 25 26 26 11 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 16 38 39 38 39 39 15 18 18 19 41 41 20 42 42 20 43 43 18 19 19 108.8415 110.6256 100.6643 110.3395 112.7685 111.0309 111.0614 110.6221 113.5137 104.9331 107.3919 116.2012 106.9143 107.4604 112.2732 112.9993 107.0268 110.2471 106.932 106.9806 109.2604 111.7205 107.5978 114.279 106.6682 106.9574 115.3379 108.461 109.3149 105.8029 107.5788 110.2617 113.4172 109.3216 109.5028 109.8878 108.7248 105.696 106.0624 110.7934 111.1671 111.8879 110.4593 106.5473 111.1998 110.7432 109.1018 108.2058 111.124 106.3601 105.5493 108.2175 111.5049 111.698 112.8347 107.0095 109.8744 109.6122 110.3759 110.0558 109.8041 107.0778 111.0237 111.1384 112.1709 107.8192 106.8062 107.6588 121.642 120.423 117.8797 112.7989 110.582 108.7385 109.5855 108.7703 106.1259 121.8441 119.8094 118.3438 122.4972 119.4908 118.0115 120.9956 119.0065 119.9973 118.8952 121.7658 119.3388 123.013 117.0668 119.9191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 40 40 40 44 44 7 7 7 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 21 21 21 3 3 3 5 5 5 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 14 14 14 23 23 23 5 5 10 10 23 23 1 1 1 3 3 3 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 16 16 12 12 38 38 39 39 14 14 15 15 14 14 41 41 16 16 42 42 17 17 43 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 11 24 18 19 5 9 21 5 9 21 5 9 21 1 11 24 1 11 24 1 11 24 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 14 23 10 14 23 10 14 23 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 16 17 16 17 16 17 9 31 32 9 31 32 9 31 32 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 41 19 41 14 18 14 18 14 18 20 42 20 42 20 43 20 43 2 19 2 19 2 18 2 -64.7047 176.888 56.6311 -0.3836 -179.996 166.3915 38.4848 -75.6539 49.0517 -78.855 167.0063 -75.2086 156.8847 42.746 -159.9084 -40.0313 77.8218 -43.0791 76.798 -165.3489 80.4537 -159.6692 -41.8161 -50.8133 -173.8169 70.8228 -161.5437 75.4528 -39.9075 74.6724 -48.3312 -163.6915 -172.4264 -52.4205 68.1603 -60.2977 59.7082 -179.7109 63.4687 -176.5254 -55.9445 -53.4273 -178.8862 63.6105 68.3969 -57.062 -174.5653 -171.6581 62.883 -54.6203 -23.4254 -145.0464 96.677 -149.6845 88.6944 -29.5821 90.6654 -30.9557 -149.2322 56.5064 -176.0454 -58.9345 -176.5441 -49.0959 68.015 -60.588 66.8601 -176.0289 -168.3332 70.6078 -47.0966 65.1229 -55.9361 -173.6405 -50.8027 -171.8617 70.4339 -57.7312 -178.0782 65.184 176.2767 55.9297 -60.8081 58.3041 -62.0429 -178.7807 18.5974 -164.1643 143.293 -39.4688 -98.8994 78.3388 150.5177 30.8091 -86.6222 26.2278 -93.4807 149.0879 -89.8163 150.4751 33.0437 56.5828 178.4179 -65.1623 179.2739 -58.891 57.5289 -65.4873 56.3478 172.7677 -1.6028 115.7821 -123.6101 119.314 -123.301 -2.6933 -122.165 -4.7801 115.8277 -47.8332 -170.9439 72.9088 72.9587 -50.152 -166.2993 -169.4123 67.4769 -48.6703 -2.7113 177.8954 -180.0171 0.5896 -177.9493 1.7841 -0.6092 179.1242 17.4849 -163.1132 141.1485 -39.4496 -103.2389 76.1629 -0.1197 -179.8366 -179.5341 0.749 0.1386 179.953 -179.5985 0.2158 -179.9666 -0.3649 -0.2525 179.3492 179.9796 0.3547 0.1607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.790909 0.000000 2.475380 8.603498 0.000000 3.668181 7.969388 1.543419 0.000000 4.944715 6.458432 2.578028 1.539146 0.000000 5.135638 5.711519 3.030340 2.579584 1.549130 0.000000 1.415726 9.993925 1.543775 2.381892 3.803096 4.312001 0.000000 2.865324 8.001283 1.545466 2.553597 2.954000 2.545954 2.566586 0.000000 3.630340 8.610087 2.433196 1.538580 2.605981 3.236781 2.444003 3.116311 0.000000 4.388849 6.518029 2.574019 2.973029 2.516895 1.541747 3.918965 1.531185 3.768653 0.000000 2.420569 9.883496 2.437994 2.452640 3.819536 4.271382 1.527877 3.137843 1.529830 4.301688 0.000000 6.157077 6.170271 3.934805 2.547552 1.530744 2.516322 4.902326 4.378163 3.077597 3.871160 4.555557 0.000000 3.188271 8.916954 1.537815 2.551717 3.240813 3.853547 2.527711 2.521180 3.795789 3.188584 3.783474 4.622144 0.000000 6.636399 4.184050 4.478839 3.927703 2.544663 1.527968 5.822601 3.930765 4.600092 2.583781 5.757684 2.901422 5.057456 0.000000 7.426150 4.880085 5.072664 3.872186 2.499036 3.001705 6.237516 5.290407 4.553376 4.381275 6.009991 1.524940 5.520442 2.557972 0.000000 7.580472 3.673618 5.273397 4.388792 2.871727 2.557563 6.583188 5.054049 5.076844 3.823160 6.428715 2.537261 5.744914 1.412023 1.508725 0.000000 7.326192 3.656880 5.384957 5.112644 3.849093 2.553230 6.726871 4.491983 5.713028 3.025449 6.715270 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3.978468 0.000000 4.251737 8.102198 3.053516 2.219010 2.742115 2.860643 3.240312 3.182572 1.105357 3.586592 2.205967 3.118439 4.513464 4.115490 4.464118 4.724236 5.102085 6.041126 6.343730 6.742904 3.058533 3.806916 2.149042 3.945808 4.210558 2.676935 1.771086 0.000000 5.001039 6.409324 3.528896 3.994090 3.504093 2.201823 4.711415 2.164908 4.577327 1.106007 4.979847 4.730116 4.180472 2.836491 5.083816 4.235190 2.744266 5.189921 4.071631 5.130924 4.994155 3.751884 2.509331 5.627517 2.491537 2.457171 5.579921 4.163180 0.000000 4.940034 6.504917 2.907136 3.392193 2.801197 2.182757 4.399540 2.204565 4.525986 1.108751 5.040734 4.195235 2.970891 2.849100 4.479408 3.925331 3.246432 4.977359 4.467819 5.204037 4.125802 2.534943 3.076675 5.044327 2.529003 3.102039 5.431090 4.482356 1.772964 0.000000 2.465060 10.029526 2.985465 3.230457 4.388360 4.415677 2.160582 3.093376 2.221110 4.310547 1.104586 5.219746 4.426723 5.881859 6.600163 6.764505 6.631125 8.105755 7.993446 8.648573 3.921155 5.200185 3.844554 3.046107 3.641688 2.340951 2.988259 2.357725 4.747690 5.177838 0.000000 2.942276 10.906357 3.406039 3.295791 4.722023 5.285205 2.201744 4.209313 2.234311 5.404396 1.103266 5.299078 4.598813 6.746818 6.817791 7.354410 7.740941 8.745427 9.071440 9.516672 3.481448 5.451543 4.860024 2.407216 4.795859 3.790027 2.401725 2.944297 6.082184 6.097544 1.774906 0.000000 6.373704 6.448021 4.336961 2.913649 2.181756 2.743179 5.104325 4.621437 2.907440 4.200299 4.459272 1.108331 5.302549 3.148445 2.185800 2.920153 4.446764 4.124255 5.324488 5.186327 3.321432 3.073987 2.568207 5.498656 5.720707 4.588779 2.823312 2.591121 4.881804 4.735328 4.896517 5.054475 0.000000 6.459630 7.165822 4.239162 2.742294 2.191383 3.506094 5.038042 5.012168 3.303786 4.715616 4.752618 1.108100 4.774824 3.976947 2.182396 3.500380 5.396424 4.690680 6.242275 5.941022 2.528628 2.560693 3.781588 5.087533 6.027784 5.287148 3.018089 3.572978 5.639681 4.917469 5.504685 5.217870 1.782587 0.000000 3.024903 9.798340 2.202036 3.552386 4.291403 4.674863 2.824993 2.838282 4.628802 3.704536 4.284189 5.729443 1.109241 5.896934 6.602780 6.717387 6.590240 7.967021 7.859537 8.472904 3.695542 3.977993 5.232970 2.921246 2.531301 3.747929 5.428589 5.251239 4.477659 3.416597 4.717913 5.004491 6.313621 5.874648 0.000000 3.716689 9.647683 2.201918 2.799716 3.627059 4.580476 2.821110 3.522521 4.048437 4.180995 4.060745 4.783713 1.107164 5.763912 5.738510 6.241545 6.772242 7.538109 7.983772 8.316620 2.424046 3.233940 5.177607 2.441841 3.749159 4.354472 4.548899 4.888912 5.196560 3.914214 4.850061 4.605409 5.485243 4.633507 1.791052 0.000000 4.253653 8.257427 2.212802 2.937268 3.072531 3.578975 3.539924 2.793345 4.387077 2.907169 4.658783 4.462794 1.104420 4.549036 5.075350 5.189029 5.354308 6.379139 6.516885 6.960434 3.081563 2.441474 4.413025 3.692292 2.962014 3.856868 5.113109 4.889574 3.858363 2.316067 5.187696 5.497412 5.233671 4.679690 1.777240 1.785331 0.000000 8.443126 5.044910 6.078440 4.754811 3.490970 3.970554 7.149037 6.316671 5.247451 5.420443 6.784888 2.191835 6.589029 3.398527 1.107418 2.166591 4.548997 2.692549 4.837282 4.069191 4.898802 3.711902 4.268929 7.416951 7.323792 6.550215 5.118744 5.013808 6.030405 5.558840 7.273642 7.397323 2.473324 2.579533 7.646866 6.692748 6.149055 0.000000 7.823505 5.301886 5.295307 4.193649 2.861757 3.602728 6.551750 5.663185 5.180940 4.740986 6.577517 2.170554 5.425752 3.179594 1.110730 2.158529 4.396036 2.929038 4.835476 4.229428 4.198671 2.541566 4.314014 6.717555 6.544631 6.181859 5.234239 5.201415 5.503589 4.557661 7.172169 7.270044 3.083976 2.432368 6.465553 5.485845 4.821420 1.772959 0.000000 0.990870 11.225542 2.792092 4.178241 5.393522 5.602099 2.021577 3.209544 4.433620 4.685101 3.310754 6.725218 3.016965 7.064354 7.914888 8.038641 7.703998 9.377262 9.088995 9.845934 4.480006 5.557656 5.685401 2.359015 2.803606 3.435824 5.246915 5.031787 5.222595 4.939591 3.432158 3.785487 6.951850 6.868814 2.461593 3.441305 3.986306 8.856718 8.053940 0.000000 6.981454 4.555661 5.270925 5.265019 4.245684 2.764898 6.528242 4.105983 5.782400 2.726480 6.545601 4.962128 5.880807 2.180354 4.755151 3.435432 1.095282 3.890326 2.150680 3.410389 6.217624 4.476311 3.020318 7.400706 4.554908 4.247344 6.606198 5.132963 2.066392 3.058954 6.318789 7.613629 5.023952 6.029732 6.334075 6.792277 5.334345 5.505086 5.284432 7.260308 0.000000 9.855534 2.738052 7.427775 6.437453 4.923385 4.760426 8.741725 7.254257 7.107105 5.948796 8.548901 4.184539 7.766057 3.450918 2.703613 2.175362 3.895083 1.099899 3.440492 2.179665 6.774840 4.877258 5.222306 9.156877 8.100328 7.574099 7.242163 6.694760 6.232616 5.887688 8.857367 9.337262 4.488334 4.841018 8.696934 8.087131 7.050661 2.491958 2.936729 10.169587 4.990185 0.000000 9.446228 2.606719 7.554410 7.314080 6.007939 4.758130 8.892553 6.536950 7.876692 5.062228 8.849204 6.267624 8.003457 3.474911 5.465098 3.938710 2.189772 3.430096 1.093827 2.168728 8.137467 6.077621 5.056183 9.689345 6.985075 6.715633 8.531333 7.178665 4.525556 5.112645 8.679687 9.879430 6.348408 7.319594 8.525429 8.817345 7.273541 5.904677 5.906792 9.699082 2.497157 4.337526 0.000000 11.449658 0.989268 9.129287 8.366036 6.832464 6.249708 10.510064 8.631920 9.008325 7.161541 10.351996 6.351178 9.442653 4.727017 4.956033 3.948829 4.410479 2.539540 3.244704 1.986866 8.852859 6.759312 6.656539 11.055539 9.330867 8.914979 9.285305 8.444680 7.110433 7.058020 10.485411 11.231118 6.543251 7.129617 10.239545 9.927935 8.628269 4.819928 5.173526 11.730376 5.358241 2.375005 3.577319 0.000000 0.8780603 0.1728272 0.1591555 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= 240 240 240 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12779 LenP2D= 41378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.37D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 240 240 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.186273298136 -849.311151584433 -0.124878286298 -849.605187411106 -0.294035826672 -849.611452531246 -0.006265120140 -849.619993555698 -0.008541024453 -849.621033798479 -0.001040242780 -849.621074149592 -0.000040351114 -849.621081718047 -0.000007568455 -849.621232713787 -0.000150995740 -849.621239675286 -0.000006961499 -849.621237536697 0.000002138589 -849.621240235203 -0.000002698505 -849.621240297765 -0.000000062562 -849.621240298185 -0.000000000420 -849.621240298244 -0.000000000059 -849.621240298216 0.000000000028 -849.621240298 16 8.463926483621e+02 -5.228965650961e+03 1.907625163833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. 3.15743835e-02 -9.13148759e-01 -7.55578026e-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 43 44 8 8 6 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 1 1 1 1 0.017396070 0.019440248 0.019450523 -0.030902312 0.016207060 0.002444478 -0.000340915 -0.001937474 -0.014739637 -0.009333629 0.003764252 0.003503841 0.001829472 -0.002504211 0.005746980 0.000634675 0.000351823 -0.007205394 -0.011283354 -0.008838385 0.006245875 0.001439763 -0.003041145 0.003602528 -0.003966796 -0.007625416 0.005261282 -0.001978579 0.000124647 0.001160377 0.010421973 -0.004143863 0.008304291 -0.000295299 0.001151864 -0.002483266 -0.001372979 -0.001970222 0.001022725 0.009367038 -0.000913562 0.001192955 0.000897201 -0.002785932 0.002326743 -0.002806836 -0.002493018 -0.003343375 -0.001598283 0.000417294 -0.000924855 0.010520225 -0.005297131 0.000206582 0.000028694 0.018907069 0.006266671 0.016004861 -0.006247068 -0.001228971 0.001738297 -0.003479189 -0.006458475 -0.003197415 0.002552928 -0.007310268 0.006374911 -0.001816203 0.008446929 -0.000749144 -0.008576688 -0.010795692 0.004093599 0.004360289 -0.001884588 0.003554589 -0.001231105 0.006290344 -0.001974706 -0.005800295 0.001521283 -0.006868938 0.001251794 0.003095601 -0.004319209 0.005389106 0.003347548 -0.003427660 -0.000058928 -0.007110491 0.002452854 0.006824451 0.001000497 0.005458723 -0.002499759 0.001842824 0.001581522 0.000076484 0.006756700 0.004582856 -0.005652860 -0.002686229 0.003675502 0.007850792 -0.002503667 0.003132310 -0.006081851 -0.002967863 -0.005535772 0.002501530 -0.003095526 -0.006061870 -0.005083487 0.000147275 -0.000270069 -0.003337584 -0.007550646 0.005090659 0.011663946 -0.012330380 0.004610683 0.004500492 0.000522385 -0.003371748 -0.007493712 -0.001849388 -0.005095391 0.003193327 0.000829608 -0.010135571 -0.011620308 -0.004068135 0.030902312 0.006876092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.634712070436 -849.634728979243 -0.000016908807 -849.634728435704 0.000000543539 -849.634729249431 -0.000000813727 -849.634729254860 -0.000000005429 -849.634729256989 -0.000000002129 -849.634729257187 -0.000000000198 -849.634729257219 -0.000000000032 -849.634729257 8 8.452127806499e+02 -5.191100176495e+03 1.889461370402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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 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 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85942 0.94597 0.92363 1.24300 1.08709 1.10365 0.46643 0.33507 0.34661 1.13231 0.85944 0.94847 0.89980 1.01419 1.13915 1.29935 0.28056 0.34991 0.51514 1.17438 0.81390 0.72047 0.51557 0.85454 0.86125 0.85340 -0.04918 0.00506 -0.06086 1.17435 0.81394 0.71528 0.65253 0.86922 0.86993 0.86729 0.04542 0.12230 0.07012 1.17431 0.81401 0.71775 0.60255 0.86556 0.86347 0.89248 0.00419 0.00847 0.13239 1.17429 0.81392 0.71747 0.61667 0.85928 0.87067 0.89895 0.00946 0.07909 0.12843 1.17450 0.81393 0.73751 0.59747 0.84684 0.76658 0.91075 0.11476 0.02228 0.16839 1.17428 0.81412 0.71874 0.66193 0.86151 0.88769 0.91105 0.08940 0.15625 0.20265 1.17429 0.81420 0.71995 0.63760 0.86815 0.91214 0.87636 0.14391 0.19996 0.13767 1.17429 0.81413 0.72018 0.64875 0.86571 0.88096 0.91086 0.09393 0.14123 0.23262 1.17428 0.81418 0.72365 0.62303 0.87751 0.90698 0.88011 0.12802 0.22939 0.14311 1.17427 0.81417 0.71880 0.66744 0.86564 0.88709 0.91228 0.07613 0.15705 0.22064 1.17425 0.81423 0.72303 0.71635 0.91805 0.91153 0.87697 0.26089 0.23485 0.15777 1.17435 0.81377 0.74484 0.48225 0.89853 0.89872 0.79402 -0.07176 -0.15497 0.16181 1.17425 0.81414 0.72016 0.67290 0.88263 0.88229 0.91198 0.14414 0.17186 0.20942 1.17440 0.81380 0.75184 0.44224 0.91193 0.89260 0.77220 -0.16840 -0.08308 0.17343 1.17437 0.81400 0.75022 0.55404 0.92261 0.92193 0.77409 0.03631 0.15390 0.24854 1.17428 0.81403 0.73840 0.57105 0.92092 0.89936 0.82820 0.17253 0.18007 0.28370 1.17432 0.81409 0.74589 0.55964 0.92385 0.90773 0.80286 0.09142 0.14451 0.24576 1.17447 0.81400 0.77408 0.32280 0.75215 0.95371 0.82168 -0.01286 -0.06383 0.17311 0.51811 0.27051 0.51615 0.26617 0.51338 0.27931 0.51811 0.28045 0.51445 0.28608 0.51534 0.26089 0.51720 0.27145 0.51687 0.26308 0.51749 0.28441 0.51412 0.27075 0.51180 0.24683 0.51587 0.26388 0.51484 0.26318 0.51485 0.27761 0.51110 0.29347 0.51082 0.27525 0.51208 0.25710 0.51384 0.26423 0.51138 0.26842 0.49156 0.18075 0.51834 0.25923 0.51441 0.26276 0.51202 0.23939 0.48588 0.16349 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C 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 H H H H -0.443244 -0.438322 0.311461 -0.200374 -0.075184 -0.168232 -0.153010 -0.477612 -0.484226 -0.482659 -0.500252 -0.493506 -0.787917 0.258436 -0.583773 0.319033 -0.349994 -0.582540 -0.410082 0.290690 0.211381 0.217686 0.207302 0.201440 0.199471 0.223776 0.211355 0.220057 0.198099 0.215132 0.241371 0.220247 0.221979 0.207538 0.195429 0.213935 0.230820 0.221926 0.220195 0.327691 0.222433 0.222830 0.248588 0.350626 0.00000 8.28581978e-02 -9.33936286e-01 -8.06165620e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2106 -2.3738 -2.0491 3.1429 -127.2994 -114.9123 -121.5592 8.4123 -5.0699 -0.0432 -6.0424 6.3447 -0.3023 8.4123 -5.0699 -0.0432 -86.6103 9.9016 4.3444 -16.6061 -79.4536 -69.3450 0.1253 0.8590 -1.3221 -23.6478 -7180.2126 -1261.3088 -638.7004 368.7340 -92.7059 -24.3723 2.1331 33.2836 -0.4975 -1321.1602 -1317.5229 -320.5975 -51.9371 -33.4938 -5.3411 0 -849.6347293 9.615E-9 3.785E-5 -4.4924087,4.7171242,-0.2247155,6.2543572,-3.7693415,-0.0321037 C01 [X(C18H24O2)] 0.0828582 -0.9339363 -0.8061656 @ -0.000108108 -0.000082811 0.000018384 0.000060925 0.000038291 0.000024639 -0.000055694 -0.000012711 -0.000092617 0.000001531 0.000026801 0.000014954 -0.000019290 -0.000030332 0.000036812 -0.000013066 -0.000003917 -0.000015361 0.000130801 0.000192459 0.000051165 0.000016501 0.000009182 0.000011458 0.000019748 -0.000062671 0.000018896 -0.000016258 0.000040536 0.000007518 0.000005055 -0.000022646 0.000065667 0.000015249 0.000006999 0.000008911 0.000032755 0.000000335 -0.000013163 0.000041135 0.000077358 0.000019820 0.000002944 0.000010338 0.000015145 -0.000104767 -0.000034134 -0.000009278 0.000000706 -0.000075027 -0.000017094 0.000128136 -0.000009584 0.000009845 -0.000023454 0.000038962 0.000011276 -0.000093173 -0.000020697 -0.000023133 0.000008302 -0.000023745 -0.000002243 -0.000007837 0.000005478 -0.000018043 0.000027193 0.000001106 0.000014396 -0.000026485 -0.000038896 -0.000063964 0.000014380 0.000010076 -0.000012710 0.000004603 -0.000008159 -0.000001149 -0.000007073 0.000005396 0.000016957 -0.000025279 0.000035622 -0.000014466 0.000003200 -0.000004845 -0.000011910 0.000004747 -0.000009497 -0.000018801 -0.000004978 0.000038699 -0.000013842 0.000008222 0.000008888 -0.000026228 0.000003021 0.000004325 0.000025234 0.000009902 -0.000003331 0.000006092 -0.000012063 -0.000004642 -0.000007403 0.000001693 -0.000028975 0.000012579 -0.000011782 -0.000008905 0.000003610 -0.000012005 -0.000011988 0.000014690 -0.000002006 -0.000024157 -0.000001762 0.000041107 -0.000003217 -0.000035335 -0.000004376 0.000013545 -0.000012071 -0.000027927 -0.000012290 0.000010075 -0.000002634 0.000003561 -0.000006038 -0.000003598 -0.000030776 -0.000001512 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000040913 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28846.inp" -scrdir="/scratch/" chk=000040913-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 000040913 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 16 16 12 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000043 0.013226 0.002356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.035962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.7912537369 248 576 248 74 74 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.951827 0.000000 2.564529 8.719531 0.000000 3.760509 8.084533 1.565753 0.000000 5.049803 6.575515 2.604949 1.548885 0.000000 5.220257 5.797671 3.048883 2.575221 1.552414 0.000000 1.470906 10.107539 1.563573 2.408823 3.838797 4.327271 0.000000 2.937487 8.078887 1.556751 2.563106 2.975742 2.557328 2.572020 0.000000 3.709066 8.714994 2.483423 1.565936 2.644429 3.248550 2.472247 3.141371 0.000000 4.478821 6.580042 2.594672 2.985538 2.531475 1.552041 3.942777 1.547326 3.801789 0.000000 2.446097 9.977614 2.478146 2.498619 3.869751 4.277722 1.543396 3.129810 1.561389 4.313572 0.000000 6.287079 6.285568 3.983783 2.578875 1.543725 2.540037 4.965203 4.424421 3.147604 3.903022 4.648940 0.000000 3.281068 9.067266 1.545482 2.590964 3.279184 3.891408 2.563218 2.550832 3.857169 3.224787 3.840596 4.665856 0.000000 6.731566 4.261473 4.510755 3.938994 2.557505 1.537570 5.851572 3.950866 4.616851 2.595267 5.772242 2.912272 5.114248 0.000000 7.562027 5.007847 5.123234 3.915344 2.525604 3.038705 6.306934 5.337156 4.634603 4.408948 6.109031 1.541837 5.563797 2.581333 0.000000 7.703903 3.769207 5.322983 4.425696 2.900698 2.587596 6.641062 5.092301 5.132522 3.843731 6.491684 2.556601 5.804807 1.425455 1.527606 0.000000 7.408889 3.694923 5.418159 5.129285 3.873618 2.568879 6.750706 4.507216 5.724958 3.035037 6.711663 4.323484 5.979994 1.421684 3.861724 2.438935 0.000000 9.064815 2.478483 6.695796 5.841910 4.310526 3.882075 8.042095 6.359812 6.517844 4.993135 7.883588 3.847247 7.093250 2.459943 2.529850 1.417774 2.795212 0.000000 8.812655 2.406494 6.772515 6.394383 5.024277 3.879093 8.131620 5.902947 6.995644 4.406508 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7.526818 8.552045 8.873336 9.325039 2.613134 4.501483 5.122497 0.000000 2.795340 8.719464 2.188449 3.519024 3.977592 3.516508 2.937055 1.106999 4.112813 2.187475 3.786746 5.472432 2.694842 4.771383 6.308110 5.974650 5.117579 7.170885 6.473933 7.387737 4.322758 4.129736 3.754805 3.816114 0.000000 2.880621 8.339265 2.191069 2.888323 3.411367 2.829503 2.659017 1.107364 2.878486 2.172693 2.714525 4.657776 3.490662 4.233042 5.676701 5.407971 4.721762 6.664990 6.121881 6.970506 3.912677 4.028457 2.553533 3.738547 1.764928 0.000000 4.529017 9.098059 3.389921 2.213503 3.148218 4.003046 3.232632 4.217824 1.104357 4.774658 2.223324 3.160302 4.589159 5.204753 4.692782 5.456565 6.415356 6.800651 7.593600 7.756163 2.359156 4.031365 3.624394 3.432957 5.186722 3.978468 0.000000 4.251737 8.102198 3.053517 2.219010 2.742116 2.860643 3.240312 3.182572 1.105357 3.586593 2.205967 3.118439 4.513465 4.115491 4.464118 4.724236 5.102086 6.041126 6.343731 6.742904 3.058533 3.806917 2.149042 3.945808 4.210558 2.676934 1.771087 0.000000 5.001039 6.409324 3.528896 3.994090 3.504093 2.201823 4.711415 2.164908 4.577327 1.106007 4.979847 4.730117 4.180472 2.836491 5.083816 4.235190 2.744266 5.189921 4.071631 5.130924 4.994156 3.751884 2.509331 5.627517 2.491537 2.457170 5.579922 4.163180 0.000000 4.940035 6.504917 2.907135 3.392193 2.801197 2.182757 4.399541 2.204565 4.525985 1.108750 5.040734 4.195235 2.970891 2.849099 4.479408 3.925330 3.246431 4.977358 4.467819 5.204036 4.125803 2.534943 3.076675 5.044326 2.529003 3.102040 5.431090 4.482357 1.772964 0.000000 2.465060 10.029527 2.985465 3.230457 4.388359 4.415676 2.160582 3.093376 2.221110 4.310547 1.104585 5.219746 4.426723 5.881859 6.600163 6.764504 6.631125 8.105755 7.993446 8.648573 3.921154 5.200185 3.844554 3.046106 3.641688 2.340950 2.988259 2.357725 4.747689 5.177838 0.000000 2.942276 10.906358 3.406039 3.295791 4.722023 5.285205 2.201744 4.209314 2.234311 5.404396 1.103267 5.299078 4.598814 6.746819 6.817791 7.354409 7.740942 8.745427 9.071440 9.516672 3.481448 5.451543 4.860024 2.407216 4.795859 3.790028 2.401724 2.944297 6.082184 6.097544 1.774906 0.000000 6.373706 6.448021 4.336961 2.913650 2.181756 2.743180 5.104325 4.621438 2.907441 4.200300 4.459273 1.108330 5.302549 3.148445 2.185799 2.920153 4.446764 4.124255 5.324488 5.186327 3.321432 3.073987 2.568207 5.498656 5.720707 4.588779 2.823312 2.591121 4.881804 4.735328 4.896517 5.054475 0.000000 6.459630 7.165822 4.239162 2.742294 2.191383 3.506094 5.038042 5.012169 3.303786 4.715616 4.752618 1.108099 4.774824 3.976947 2.182395 3.500380 5.396423 4.690680 6.242275 5.941021 2.528628 2.560694 3.781587 5.087533 6.027784 5.287147 3.018089 3.572978 5.639681 4.917468 5.504684 5.217870 1.782587 0.000000 3.024903 9.798340 2.202036 3.552386 4.291403 4.674863 2.824994 2.838283 4.628802 3.704536 4.284190 5.729444 1.109241 5.896935 6.602780 6.717387 6.590241 7.967022 7.859538 8.472904 3.695543 3.977993 5.232971 2.921246 2.531301 3.747930 5.428590 5.251239 4.477659 3.416598 4.717913 5.004492 6.313621 5.874648 0.000000 3.716689 9.647683 2.201919 2.799717 3.627059 4.580475 2.821110 3.522522 4.048437 4.180995 4.060745 4.783713 1.107163 5.763912 5.738510 6.241544 6.772242 7.538109 7.983772 8.316619 2.424046 3.233940 5.177607 2.441841 3.749159 4.354473 4.548899 4.888912 5.196560 3.914214 4.850061 4.605409 5.485243 4.633507 1.791052 0.000000 4.253654 8.257427 2.212802 2.937268 3.072531 3.578975 3.539924 2.793346 4.387077 2.907169 4.658783 4.462795 1.104420 4.549037 5.075350 5.189029 5.354308 6.379139 6.516885 6.960433 3.081563 2.441473 4.413025 3.692292 2.962015 3.856869 5.113109 4.889575 3.858363 2.316067 5.187696 5.497413 5.233671 4.679690 1.777240 1.785331 0.000000 8.443126 5.044910 6.078440 4.754811 3.490969 3.970554 7.149036 6.316671 5.247451 5.420442 6.784887 2.191835 6.589028 3.398527 1.107418 2.166591 4.548998 2.692549 4.837282 4.069191 4.898802 3.711902 4.268929 7.416950 7.323792 6.550215 5.118744 5.013808 6.030405 5.558839 7.273642 7.397323 2.473323 2.579532 7.646866 6.692748 6.149054 0.000000 7.823505 5.301886 5.295307 4.193648 2.861757 3.602728 6.551750 5.663185 5.180940 4.740986 6.577517 2.170554 5.425752 3.179594 1.110731 2.158529 4.396037 2.929039 4.835476 4.229428 4.198671 2.541566 4.314014 6.717554 6.544631 6.181859 5.234239 5.201416 5.503589 4.557661 7.172169 7.270045 3.083975 2.432368 6.465553 5.485845 4.821419 1.772959 0.000000 0.990869 11.225542 2.792092 4.178241 5.393522 5.602098 2.021577 3.209544 4.433619 4.685101 3.310754 6.725218 3.016965 7.064354 7.914887 8.038640 7.703998 9.377262 9.088995 9.845934 4.480005 5.557655 5.685401 2.359014 2.803606 3.435825 5.246915 5.031787 5.222595 4.939591 3.432158 3.785487 6.951850 6.868814 2.461593 3.441305 3.986306 8.856718 8.053939 0.000000 6.981455 4.555661 5.270925 5.265019 4.245684 2.764899 6.528242 4.105983 5.782400 2.726480 6.545601 4.962129 5.880807 2.180354 4.755151 3.435432 1.095282 3.890326 2.150679 3.410389 6.217625 4.476311 3.020319 7.400706 4.554908 4.247344 6.606199 5.132963 2.066393 3.058954 6.318789 7.613629 5.023952 6.029732 6.334076 6.792277 5.334346 5.505086 5.284433 7.260308 0.000000 9.855534 2.738052 7.427775 6.437453 4.923385 4.760426 8.741725 7.254257 7.107105 5.948796 8.548900 4.184540 7.766057 3.450917 2.703613 2.175362 3.895083 1.099899 3.440492 2.179665 6.774841 4.877258 5.222306 9.156877 8.100328 7.574099 7.242163 6.694760 6.232616 5.887687 8.857367 9.337262 4.488333 4.841018 8.696934 8.087131 7.050661 2.491958 2.936729 10.169587 4.990185 0.000000 9.446229 2.606720 7.554411 7.314081 6.007939 4.758131 8.892553 6.536950 7.876693 5.062228 8.849204 6.267624 8.003458 3.474911 5.465099 3.938711 2.189773 3.430096 1.093827 2.168728 8.137468 6.077621 5.056184 9.689345 6.985075 6.715633 8.531334 7.178666 4.525557 5.112645 8.679688 9.879430 6.348408 7.319594 8.525430 8.817345 7.273542 5.904677 5.906793 9.699082 2.497157 4.337527 0.000000 11.449659 0.989268 9.129287 8.366036 6.832464 6.249708 10.510064 8.631920 9.008325 7.161542 10.351996 6.351178 9.442653 4.727017 4.956033 3.948830 4.410479 2.539540 3.244704 1.986866 8.852859 6.759312 6.656539 11.055539 9.330867 8.914978 9.285305 8.444680 7.110433 7.058019 10.485412 11.231119 6.543251 7.129616 10.239546 9.927935 8.628269 4.819928 5.173526 11.730376 5.358241 2.375005 3.577319 0.000000 C18H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:13,15,19,12,17,9,11,10,8,18,16,20,14,6,5,4,7,3,2,1/CRV:3.3,5.3,10.3,11.3,12.3,13.3/rA:44OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s7s9;s5;s3;s6;s12;s14s15;s14;s16;s17;s2s18s19;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s1;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8780602 0.1728272 0.1591555 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= 14196 NPrTT= 71368 LenC2= 12779 LenP2D= 41378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.37D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -849.228875088299 -849.338597430311 -0.109722342012 -849.615725109125 -0.277127678813 -849.624330493901 -0.008605384776 -849.633397250103 -0.009066756202 -849.634459512083 -0.001062261980 -849.634507036040 -0.000047523957 -849.634516193908 -0.000009157868 -849.634742949353 -0.000226755445 -849.634748650025 -0.000005700672 -849.634746062355 0.000002587670 -849.634749469820 -0.000003407465 -849.634749541838 -0.000000072018 -849.634749542602 -0.000000000764 -849.634749542744 -0.000000000142 -849.634749542763 -0.000000000019 -849.634749543 16 8.452126746510e+02 -5.191099929367e+03 1.889461251436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652492 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= 810000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.23D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 9.30D+01 2.83D+00. 132 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.23D-01 4.83D-02. 132 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.22D-04 8.15D-04. 68 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.10D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.68D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.76D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.994 0.284 184.044 -2.189 7.175 138.033 386.943 1.098 346.671 -7.355 30.307 245.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6636.200S Tue May 9 17:55:12 2017 -18.78677 -18.75358 -9.95988 -9.93989 -9.90994 -9.90337 -9.90063 -9.89914 -9.89897 -9.89771 -9.89688 -9.89577 -9.89568 -9.89488 -9.89035 -9.88742 -9.88715 -9.88576 -9.88441 -9.88394 -0.96320 -0.92047 -0.78670 -0.76917 -0.73073 -0.71004 -0.68631 -0.67194 -0.65812 -0.64161 -0.61299 -0.59252 -0.56942 -0.55823 -0.54311 -0.52482 -0.50948 -0.48778 -0.47274 -0.46713 -0.45094 -0.43549 -0.42437 -0.41885 -0.40187 -0.39636 -0.38700 -0.38164 -0.37477 -0.37161 -0.35919 -0.35679 -0.34695 -0.34315 -0.33858 -0.32739 -0.32453 -0.31652 -0.31290 -0.31251 -0.30832 -0.29830 -0.29668 -0.28504 -0.27816 -0.27546 -0.26921 -0.26280 -0.26044 -0.24978 -0.24070 -0.21422 -0.20849 -0.18502 -0.03357 -0.01728 0.03516 0.03607 0.07308 0.08077 0.08573 0.09149 0.09280 0.10108 0.10679 0.11134 0.11328 0.12248 0.12715 0.13012 0.13666 0.14053 0.14948 0.15064 0.15528 0.15905 0.16257 0.17236 0.17515 0.17929 0.18164 0.18387 0.18818 0.19405 0.20038 0.20455 0.20644 0.21422 0.21486 0.21975 0.22862 0.23551 0.24292 0.24668 0.25775 0.26215 0.26603 0.26865 0.28562 0.28925 0.29811 0.30056 0.30394 0.30607 0.31758 0.32211 0.32909 0.33001 0.33474 0.34978 0.35468 0.36130 0.36220 0.36670 0.37419 0.38260 0.38698 0.39271 0.39698 0.40215 0.40533 0.41316 0.41793 0.42559 0.42625 0.43649 0.44732 0.45096 0.45815 0.46060 0.47219 0.48180 0.49417 0.51008 0.51540 0.51908 0.52528 0.53328 0.53920 0.54936 0.55722 0.56350 0.57511 0.58588 0.61308 0.62911 0.63868 0.64049 0.65685 0.66468 0.68090 0.69944 0.71276 0.72464 0.73748 0.76047 0.78594 0.80072 0.80625 0.82927 0.85072 0.85771 0.87505 0.88838 0.89713 0.90429 0.92435 0.93502 0.95142 0.95990 0.97250 0.98430 0.98754 1.00129 1.00742 1.03078 1.03973 1.04752 1.06147 1.07256 1.07864 1.08345 1.10808 1.11942 1.12745 1.14291 1.15409 1.16877 1.17887 1.19549 1.23058 1.23191 1.24751 1.25864 1.26795 1.27628 1.31205 1.31750 1.34621 1.36282 1.44851 1.45883 1.50493 1.52528 1.58663 1.60102 1.73271 1.78687 22.33269 22.47983 22.54200 22.58255 22.60245 22.61277 22.63036 22.63462 22.65457 22.68400 22.70327 22.70743 22.71060 22.72466 22.73432 22.75862 22.76903 22.81120 41.52477 41.55298 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C 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 H H H H -0.443245 -0.438324 0.311475 -0.200437 -0.075141 -0.168292 -0.152996 -0.477631 -0.484234 -0.482613 -0.500240 -0.493536 -0.787907 0.258373 -0.583745 0.319033 -0.349983 -0.582530 -0.410078 0.290701 0.211378 0.217676 0.207320 0.201442 0.199477 0.223793 0.211360 0.220067 0.198092 0.215121 0.241370 0.220244 0.221987 0.207537 0.195429 0.213932 0.230816 0.221931 0.220193 0.327690 0.222445 0.222834 0.248593 0.350626 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 O O C C C C C C C C C C C C C C C C C C -0.115555 -0.087698 0.311475 0.010940 0.142534 0.039027 0.048446 -0.054362 -0.052807 -0.069400 -0.038625 -0.064012 -0.147731 0.258373 -0.141622 0.319033 -0.127538 -0.359696 -0.161485 0.290701 0.00000 7.12603784e-02 9.49830448e-01 7.88569316e-01 2.51994433e+02 2.83650651e-01 1.84043803e+02 -2.18897687e+00 7.17466744e+00 1.38033433e+02 -11.7948 -4.7491 -0.0004 -0.0002 0.0009 16.7213 35.8653 60.9456 88.2108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8640 60.9412 88.1617 111.2657 131.6359 161.0170 177.2144 188.1908 201.6170 222.7149 236.4291 248.4103 263.4013 275.7345 306.5048 336.2828 351.2486 356.5545 382.8152 406.7974 413.9218 443.4882 446.7993 460.5135 490.1272 515.9846 544.1320 555.9457 568.0824 612.6410 619.0492 638.0709 699.4008 712.1956 727.5290 785.1869 805.1006 815.5979 827.3333 842.3260 844.3467 861.0313 899.6726 900.3393 926.4494 948.5078 953.9401 966.1116 988.1831 995.8287 1007.3198 1011.9748 1033.2614 1037.3462 1050.8682 1071.6323 1082.8317 1092.5201 1112.4885 1130.2815 1132.4416 1137.0698 1148.1603 1174.6105 1178.2256 1188.5339 1195.6725 1215.3307 1220.2504 1232.5501 1238.5250 1244.8030 1252.5602 1262.8362 1270.7399 1281.3600 1284.4817 1287.7817 1292.0334 1305.9635 1322.2000 1332.4459 1335.5191 1336.8159 1349.8034 1358.9730 1366.0178 1371.4241 1382.9412 1386.1581 1427.3286 1453.5332 1456.7834 1468.1751 1469.9005 1473.9049 1476.5652 1483.1992 1493.1933 1499.9723 1601.2572 1619.4993 2912.1525 2916.8819 2929.2951 2942.0894 2953.0079 2957.2941 2971.8871 2977.5265 2985.0809 3000.8824 3013.4845 3020.6331 3031.9244 3032.3725 3040.5254 3043.8963 3050.3857 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