Gaussian 09 GINC-KIMIK2125 CBGUSER 000071714 EM64L-G09RevD.01 8-Jun-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 300.2228999999998 0 1 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7657.inp" -scrdir="/scratch/" chk=000071714.chk nprocshared=8 mem=31GB #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 000071714 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 16 16 16 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 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 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 24 8 42 11 21 23 50 5 8 9 14 6 10 25 7 13 26 11 15 27 12 18 11 28 29 12 30 31 32 33 34 16 35 36 37 38 39 17 19 17 40 41 20 24 22 43 23 44 45 46 47 23 48 49 1.4319 0.971 1.4296 1.4182 1.3603 0.9727 1.5518 1.5646 1.5476 1.5415 1.5436 1.5449 1.0991 1.5501 1.5381 1.101 1.5473 1.5266 1.0993 1.5317 1.47 1.5334 1.0982 1.0955 1.5306 1.0949 1.0962 1.0963 1.0964 1.0973 1.5242 1.0923 1.0965 1.0959 1.0913 1.0952 1.4076 1.4071 1.5056 1.0967 1.0974 1.4054 1.2003 1.3949 1.0876 1.3932 1.0882 1.0947 1.094 1.0952 1.3895 1.0867 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 A94 A95 A96 A97 A98 A99 8 11 23 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 28 5 5 5 12 12 30 2 2 2 7 7 9 8 8 8 10 10 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 22 17 17 23 2 2 2 45 45 46 19 19 23 3 3 20 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 42 21 50 8 9 14 9 14 14 6 10 25 10 25 25 7 13 26 13 26 26 11 15 27 15 27 27 4 12 18 12 18 18 11 28 29 28 29 29 12 30 31 30 31 31 7 9 32 9 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 19 19 17 40 41 40 41 41 16 20 20 22 43 43 23 44 44 45 46 47 46 47 47 23 48 48 20 22 22 109.6207 111.2288 108.9227 100.9476 110.3972 112.4408 112.5076 110.9004 109.4679 117.1534 104.3361 109.2714 111.5882 107.4246 106.6027 113.4302 111.8519 106.9248 110.2018 107.786 106.2502 111.1446 111.1838 107.7192 112.693 107.9163 105.8651 110.9048 106.4865 109.0096 104.1785 114.4312 111.4919 114.5122 110.9633 106.6006 108.0319 111.2709 105.0724 107.1211 112.6367 110.0931 109.4811 110.8385 106.7115 111.0409 105.6374 107.9213 111.2509 109.6484 111.2393 105.7359 112.5084 111.9894 110.5406 108.9626 107.0974 110.7751 111.3453 110.7102 108.3107 108.8486 106.7167 110.7525 112.8319 111.6705 106.3652 107.4629 107.4549 122.0346 119.3496 118.6092 113.4956 108.7775 109.0496 109.9423 107.9525 107.4463 122.0275 119.6459 118.1884 121.186 120.2398 118.5741 120.8592 119.7779 119.3581 107.324 111.0586 112.7884 106.4287 107.4092 111.4665 119.911 119.2684 120.8203 120.0992 120.1295 119.7658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A100 A101 A102 A103 8 18 8 18 18 24 18 24 24 49 24 49 2 21 2 21 -1 -1 -2 -2 179.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9575 179.9702 179.9987 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 D159 D160 D161 D162 D163 D164 42 42 42 21 21 21 11 11 11 50 50 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 11 11 27 27 1 1 1 4 4 4 18 18 18 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 35 35 35 36 36 36 7 7 19 19 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 43 43 17 17 44 44 19 19 48 48 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 8 8 8 11 11 11 21 21 21 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 4 12 18 7 9 32 45 46 47 20 22 6 10 25 6 10 25 6 10 25 1 12 18 1 12 18 1 12 18 11 28 29 11 28 29 11 28 29 37 38 39 37 38 39 37 38 39 7 13 26 7 13 26 7 13 26 12 30 31 12 30 31 12 30 31 11 15 27 11 15 27 11 15 27 16 35 36 16 35 36 16 35 36 2 9 32 2 9 32 2 9 32 17 19 17 19 17 19 10 33 34 10 33 34 10 33 34 2 7 32 2 7 32 2 7 32 8 33 34 8 33 34 8 33 34 17 40 41 17 40 41 17 40 41 16 20 16 20 22 43 22 43 15 20 15 20 15 20 23 44 23 44 23 48 23 48 3 22 3 22 3 20 3 20 67.9341 -44.8021 -165.2051 179.2699 -60.0031 59.068 -156.6749 87.3763 -38.576 -179.7424 -0.5946 -162.0074 -38.0982 75.5912 -42.804 81.1051 -165.2054 79.7624 -156.3284 -42.639 -72.8619 41.3322 163.325 169.4662 -76.3398 45.653 46.4823 160.6763 -77.3309 49.0884 -73.5288 172.5923 161.0139 38.3967 -75.4821 -75.203 162.1798 48.3009 165.152 -75.7403 45.4243 52.9634 172.0711 -66.7643 -71.7592 47.3485 168.5131 44.366 -81.0343 163.042 -75.7812 158.8185 42.8948 167.715 42.3148 -73.6089 21.4094 -99.0245 142.0093 148.833 28.3992 -90.567 -94.1643 145.4018 26.4356 -49.2125 -175.619 68.8111 77.066 -49.3405 -164.9104 -167.3913 66.2023 -49.3676 -169.7054 69.6961 -48.8526 63.1335 -57.4649 -176.0137 -53.372 -173.9705 67.4807 172.9035 55.5501 -67.9251 -61.5271 -178.8805 57.6443 54.9993 -62.3542 174.1706 21.1825 -157.8661 -104.3657 76.5857 137.8925 -41.1561 88.5522 -32.2016 -152.9015 -28.7432 -149.497 89.8031 -152.6573 86.5889 -34.111 -177.76 -57.17 65.3926 -53.5687 67.0213 -170.416 61.2781 -178.1319 -55.5692 4.6403 126.6662 -115.9004 127.0629 -110.9112 6.5222 -115.4847 6.5412 123.9746 -45.5869 -168.3125 74.7892 76.798 -45.9276 -162.8259 -167.5364 69.738 -47.1603 -4.7834 179.5693 174.272 -1.3753 -179.2416 0.6581 1.6771 -178.4232 16.9254 -167.3665 139.0061 -45.2857 -104.0693 71.6388 0.1233 179.3187 -175.6903 3.5052 -0.6984 179.5108 179.4003 -0.3905 -179.971 0.8781 0.8302 -178.3207 -179.7428 -0.5921 0.0447 179.1953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17130 LenP2D= 54424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.02D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00244 0.00383 0.00501 0.00546 0.00660 0.00815 0.01075 0.01256 0.01260 0.01356 0.01572 0.01592 0.02021 0.02077 0.02082 0.02093 0.02182 0.02189 0.02210 0.02216 0.02496 0.02661 0.03133 0.03174 0.03270 0.03417 0.03872 0.04019 0.04060 0.04224 0.04399 0.04505 0.04707 0.04742 0.04865 0.04947 0.05106 0.05138 0.05274 0.05297 0.05405 0.05545 0.05628 0.05779 0.05898 0.06114 0.06434 0.06842 0.07159 0.07386 0.07405 0.07554 0.07798 0.07956 0.08058 0.08481 0.08558 0.08712 0.09351 0.09465 0.09666 0.09828 0.10316 0.10640 0.11707 0.11863 0.12520 0.14265 0.14927 0.15441 0.15778 0.15995 0.15998 0.16000 0.16002 0.16006 0.16021 0.16050 0.16163 0.16277 0.16777 0.17523 0.19399 0.20085 0.21972 0.22326 0.23250 0.24035 0.24212 0.24757 0.25125 0.25219 0.25977 0.26764 0.26999 0.27456 0.27578 0.27736 0.28215 0.28615 0.28962 0.29085 0.29454 0.30794 0.31192 0.33035 0.33414 0.33679 0.33780 0.33904 0.33918 0.33998 0.34015 0.34061 0.34086 0.34094 0.34123 0.34159 0.34166 0.34223 0.34259 0.34301 0.34382 0.34597 0.34763 0.34987 0.35045 0.35156 0.35382 0.36092 0.37893 0.40179 0.41386 0.41983 0.43609 0.44240 0.45777 0.46718 0.46954 0.50883 0.52800 0.53266 1.03625 RFO step: Lambda=-6.11430834D-07. 1 2 3 0.00159777 0.00000163 0.00000000 0.00000127 0.00000010 0.00000010 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 R48 R49 R50 R51 R52 R53 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 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 D159 D160 D161 D162 D163 D164 2.82434 1.87559 2.79162 2.76110 2.66477 1.86933 2.96128 3.00068 2.93921 2.92062 2.93483 2.95923 2.10271 2.95021 2.92933 2.10296 2.94046 2.89942 2.09789 2.95004 2.77627 2.92058 2.09234 2.09019 2.94809 2.08785 2.08812 2.10240 2.08584 2.08424 2.90984 2.08884 2.09304 2.08971 2.08448 2.08422 2.69556 2.68145 2.88319 2.09160 2.09876 2.67461 2.32603 2.66227 2.06620 2.66077 2.07036 2.08265 2.09693 2.09835 2.67474 2.07515 2.02979 1.87870 1.98625 1.92822 1.76643 1.90437 2.01430 1.91923 1.92407 1.92860 2.02729 1.83164 1.88059 1.96873 1.85742 1.89381 1.97633 1.98569 1.85608 1.92514 1.86140 1.84876 1.92942 1.94565 1.89896 1.97297 1.83330 1.87805 1.92270 1.90906 1.83113 1.82300 1.98747 1.99115 1.98507 1.93530 1.90091 1.85824 1.91910 1.86109 1.86521 1.92404 1.93242 1.92339 1.96093 1.85869 1.86808 1.90045 1.89305 1.94657 1.91581 1.93775 1.84444 1.90341 1.92703 1.98356 1.94010 1.86570 1.92389 1.93336 1.91585 1.91146 1.91484 1.86352 1.91669 1.95230 1.94739 1.88045 1.87193 1.89208 2.13709 2.08164 2.06441 1.96638 1.92966 1.90096 1.91631 1.89449 1.85210 2.12260 2.09228 2.06770 2.12884 2.06782 2.08634 2.10802 2.10483 2.07031 1.85052 1.96027 1.94017 1.90192 1.90702 1.90257 2.07699 2.09915 2.10704 2.04359 2.14397 2.09562 3.13091 3.15242 3.14333 3.14553 1.17018 -0.82413 -2.96702 2.75855 -1.41809 0.69255 -3.05795 1.14974 -0.98729 -3.14148 -0.00443 -2.84661 -0.65964 1.35610 -0.82351 1.36346 -2.90399 1.35985 -2.73636 -0.72063 -1.34760 0.70084 2.88412 2.92349 -1.31125 0.87203 0.79282 2.84126 -1.25865 0.91368 -1.17985 3.06063 2.83646 0.74292 -1.29979 -1.31875 2.87091 0.82820 2.91088 -1.28531 0.83765 0.92360 3.01059 -1.14963 -1.20153 0.88546 3.00842 0.83159 -1.38483 2.87012 -1.28383 2.78293 0.75470 2.92463 0.70820 -1.32002 0.38164 -1.70862 2.52238 2.60485 0.51459 -1.53759 -1.62491 2.56802 0.51583 -0.86919 -3.07936 1.13546 1.37873 -0.83143 -2.89981 -2.90460 1.16842 -0.89995 -2.91295 1.25184 -0.80179 1.12740 -0.99099 -3.04463 -0.88044 -2.99883 1.23072 3.04055 0.96360 -1.19150 -1.04775 -3.12470 1.00338 0.99499 -1.08196 3.04612 0.30956 -2.82240 -1.87658 1.27464 2.39041 -0.74156 1.58207 -0.55652 -2.60154 -0.47573 -2.61432 1.62384 -2.65668 1.48792 -0.55710 -3.07997 -1.02238 1.12022 -0.94338 1.11420 -3.02638 1.06626 3.12385 -1.01674 0.06171 2.14821 -2.02929 2.15239 -2.04430 0.06139 -2.06113 0.02538 2.13106 -0.84401 -2.99554 1.25905 1.28737 -0.86417 -2.89277 -2.95577 1.17588 -0.85272 -0.04986 3.12971 3.08219 -0.02142 -3.13494 -0.01428 0.01588 3.13655 0.31826 -2.86079 2.47721 -0.70185 -1.78850 1.31563 0.01211 -3.13775 -3.09269 0.04064 -0.00057 3.13933 -3.12102 0.01888 3.14075 0.00357 0.00727 -3.12992 3.13693 -0.00933 -0.00296 3.13396 -0.00028 0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00004 0.00009 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00002 -0.00008 0.00001 0.00013 -0.00006 0.00000 0.00001 0.00005 0.00002 -0.00005 -0.00003 -0.00014 -0.00001 -0.00004 -0.00004 -0.00002 -0.00003 -0.00008 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00009 -0.00007 -0.00002 -0.00005 -0.00002 -0.00007 0.00001 0.00002 -0.00007 -0.00004 0.00000 0.00005 -0.00003 -0.00005 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0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00014 -0.00002 -0.00006 -0.00003 -0.00018 0.00011 0.00012 -0.00005 -0.00007 0.00003 0.00044 -0.00017 -0.00015 -0.00020 0.00012 0.00014 -0.00007 -0.00017 0.00015 -0.00019 0.00030 -0.00030 0.00031 -0.00013 -0.00002 -0.00001 -0.00044 0.00020 0.00004 0.00010 0.00018 -0.00024 -0.00019 -0.00001 0.00018 -0.00009 0.00037 0.00019 0.00027 0.00012 -0.00013 -0.00007 -0.00034 -0.00001 -0.00022 0.00028 0.00002 -0.00011 0.00004 0.00005 0.00011 -0.00028 0.00015 -0.00021 0.00018 0.00070 -0.00031 -0.00010 0.00006 -0.00011 -0.00022 0.00004 -0.00012 -0.00045 0.00013 0.00004 0.00031 0.00005 0.00004 -0.00017 0.00022 -0.00009 -0.00005 -0.00025 -0.00019 0.00023 0.00019 0.00015 -0.00011 -0.00016 0.00022 -0.00006 0.00018 0.00004 -0.00003 -0.00017 0.00007 -0.00010 0.00018 -0.00001 -0.00017 0.00011 -0.00015 0.00004 -0.00002 0.00009 -0.00007 0.00027 0.00003 0.00011 0.00023 0.00008 -0.00069 -0.00011 0.00027 -0.00017 -0.00012 0.00004 0.00007 -0.00008 -0.00001 0.00000 -0.00099 -0.00149 -0.00159 -0.00139 -0.00152 -0.00121 -0.00173 0.00039 -0.00007 0.00072 0.00040 0.00011 -0.00024 0.00028 0.00027 -0.00037 0.00015 0.00014 0.00003 0.00055 0.00054 -0.00037 -0.00004 -0.00061 -0.00038 -0.00005 -0.00062 -0.00041 -0.00007 -0.00064 -0.00011 0.00004 -0.00005 -0.00032 -0.00018 -0.00027 -0.00049 -0.00034 -0.00043 -0.00331 -0.00336 -0.00348 -0.00303 -0.00308 -0.00319 -0.00292 -0.00297 -0.00309 0.00071 0.00105 0.00095 0.00018 0.00053 0.00043 0.00011 0.00045 0.00035 -0.00046 -0.00073 -0.00085 -0.00027 -0.00054 -0.00066 -0.00026 -0.00053 -0.00064 -0.00047 -0.00039 -0.00072 -0.00105 -0.00097 -0.00130 -0.00077 -0.00068 -0.00102 -0.00039 -0.00072 -0.00058 -0.00004 -0.00037 -0.00023 -0.00028 -0.00061 -0.00046 0.00005 -0.00004 0.00028 -0.00024 -0.00034 -0.00002 0.00024 0.00014 0.00046 0.00088 0.00188 0.00120 0.00220 0.00098 0.00198 -0.00012 -0.00023 -0.00028 -0.00040 -0.00051 -0.00056 0.00001 -0.00011 -0.00016 -0.00037 0.00033 0.00008 -0.00065 0.00006 -0.00020 -0.00064 0.00006 -0.00019 0.00061 0.00056 0.00110 0.00085 0.00081 0.00134 0.00104 0.00100 0.00153 0.00114 0.00120 0.00132 0.00136 0.00142 0.00154 0.00137 0.00144 0.00155 0.00014 0.00016 -0.00085 -0.00083 -0.00017 -0.00044 0.00079 0.00052 -0.00115 -0.00116 -0.00110 -0.00111 -0.00127 -0.00129 0.00046 0.00024 0.00047 0.00025 -0.00035 -0.00002 -0.00008 0.00026 -0.00029 0.00000 -0.00008 0.00021 0.00025 -0.00006 -0.00009 -0.00039 2.82328 1.87564 2.79153 2.76107 2.66476 1.86936 2.96121 3.00119 2.93902 2.92074 2.93480 2.95906 2.10275 2.95012 2.92909 2.10300 2.94094 2.89918 2.09790 2.95031 2.77649 2.92076 2.09222 2.09015 2.94770 2.08783 2.08802 2.10233 2.08580 2.08416 2.90966 2.08879 2.09305 2.08961 2.08448 2.08419 2.69547 2.68148 2.88317 2.09158 2.09876 2.67458 2.32602 2.66213 2.06618 2.66071 2.07033 2.08247 2.09704 2.09847 2.67469 2.07508 2.02981 1.87914 1.98609 1.92807 1.76623 1.90449 2.01444 1.91916 1.92390 1.92874 2.02710 1.83194 1.88029 1.96904 1.85729 1.89380 1.97631 1.98524 1.85628 1.92518 1.86150 1.84894 1.92918 1.94547 1.89895 1.97315 1.83320 1.87842 1.92289 1.90933 1.83125 1.82287 1.98740 1.99081 1.98506 1.93508 1.90119 1.85826 1.91899 1.86114 1.86526 1.92415 1.93214 1.92354 1.96072 1.85887 1.86878 1.90013 1.89295 1.94663 1.91570 1.93753 1.84449 1.90329 1.92658 1.98369 1.94015 1.86602 1.92394 1.93339 1.91568 1.91168 1.91475 1.86346 1.91645 1.95211 1.94762 1.88064 1.87208 1.89197 2.13693 2.08186 2.06435 1.96656 1.92970 1.90093 1.91613 1.89456 1.85200 2.12277 2.09228 2.06753 2.12895 2.06766 2.08638 2.10801 2.10491 2.07024 1.85080 1.96031 1.94029 1.90215 1.90710 1.90189 2.07689 2.09943 2.10687 2.04347 2.14401 2.09570 3.13083 3.15241 3.14333 3.14454 1.16869 -0.82572 -2.96842 2.75703 -1.41930 0.69083 -3.05755 1.14967 -0.98657 -3.14108 -0.00432 -2.84684 -0.65935 1.35637 -0.82387 1.36362 -2.90384 1.35988 -2.73581 -0.72009 -1.34797 0.70080 2.88350 2.92311 -1.31130 0.87140 0.79242 2.84119 -1.25929 0.91357 -1.17981 3.06057 2.83613 0.74275 -1.30005 -1.31923 2.87057 0.82777 2.90757 -1.28867 0.83418 0.92057 3.00752 -1.15282 -1.20445 0.88249 3.00534 0.83230 -1.38378 2.87107 -1.28365 2.78346 0.75513 2.92474 0.70865 -1.31967 0.38117 -1.70935 2.52153 2.60457 0.51405 -1.53825 -1.62517 2.56749 0.51519 -0.86966 -3.07974 1.13474 1.37768 -0.83240 -2.90111 -2.90537 1.16774 -0.90097 -2.91334 1.25112 -0.80237 1.12736 -0.99137 -3.04485 -0.88072 -2.99945 1.23025 3.04061 0.96356 -1.19122 -1.04799 -3.12504 1.00336 0.99523 -1.08182 3.04658 0.31044 -2.82053 -1.87538 1.27684 2.39139 -0.73957 1.58195 -0.55674 -2.60182 -0.47613 -2.61483 1.62328 -2.65667 1.48782 -0.55726 -3.08034 -1.02205 1.12030 -0.94403 1.11426 -3.02658 1.06562 3.12391 -1.01693 0.06232 2.14878 -2.02819 2.15324 -2.04349 0.06273 -2.06008 0.02637 2.13259 -0.84287 -2.99434 1.26036 1.28872 -0.86274 -2.89122 -2.95440 1.17732 -0.85117 -0.04972 3.12987 3.08134 -0.02225 -3.13511 -0.01471 0.01667 3.13706 0.31711 -2.86196 2.47611 -0.70296 -1.78978 1.31434 0.01257 -3.13751 -3.09222 0.04089 -0.00092 3.13932 -3.12109 0.01914 3.14047 0.00356 0.00719 -3.12971 3.13718 -0.00938 -0.00305 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000030 0.008417 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.711914e-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 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 22 24 8 42 11 21 23 50 5 8 9 14 6 10 25 7 13 26 11 15 27 12 18 11 28 29 12 30 31 32 33 34 16 35 36 37 38 39 17 19 17 40 41 20 24 22 43 23 44 45 46 47 23 48 49 1.4946 0.9925 1.4773 1.4611 1.4101 0.9892 1.567 1.5879 1.5554 1.5455 1.553 1.566 1.1127 1.5612 1.5501 1.1128 1.556 1.5343 1.1102 1.5611 1.4691 1.5455 1.1072 1.1061 1.5601 1.1048 1.105 1.1125 1.1038 1.1029 1.5398 1.1054 1.1076 1.1058 1.1031 1.1029 1.4264 1.419 1.5257 1.1068 1.1106 1.4153 1.2309 1.4088 1.0934 1.408 1.0956 1.1021 1.1096 1.1104 1.4154 1.0981 1.0741 -DE/DX = -0.0003|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A93 A94 A95 A96 A97 A98 A99 8 11 23 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 1 1 1 4 4 12 4 4 4 11 11 28 5 5 5 12 12 30 2 2 2 7 7 9 8 8 8 10 10 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 22 17 17 23 2 2 2 45 45 46 19 19 23 3 3 20 1 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 42 21 50 8 9 14 9 14 14 6 10 25 10 25 25 7 13 26 13 26 26 11 15 27 15 27 27 4 12 18 12 18 18 11 28 29 28 29 29 12 30 31 30 31 31 7 9 32 9 32 32 10 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 19 19 17 40 41 40 41 41 16 20 20 22 43 43 23 44 44 45 46 47 46 47 47 23 48 48 20 22 22 107.6415 113.804 110.4787 101.2088 109.1123 115.4109 109.9639 110.2412 110.5004 116.1549 104.9452 107.7497 112.7999 106.4222 108.5074 113.2351 113.7714 106.3458 110.3021 106.6501 105.9261 110.5475 111.4778 108.8025 113.0429 105.0401 107.6043 110.1626 109.3812 104.9158 104.4502 113.8738 114.0847 113.7361 110.8845 108.9142 106.4693 109.9564 106.6329 106.8687 110.2394 110.7195 110.2024 112.3529 106.4949 107.0329 108.8875 108.4636 111.5301 109.7679 111.0248 105.6789 109.0575 110.4108 113.6496 111.1596 106.8969 110.2306 110.7732 109.77 109.5187 109.712 106.7716 109.8185 111.8586 111.577 107.7418 107.2539 108.4083 122.4464 119.2692 118.2822 112.6654 110.5613 108.9168 109.7964 108.5462 106.1178 121.6159 119.8789 118.4705 121.9738 118.4772 119.5383 120.7808 120.5977 118.6198 106.0271 112.3155 111.1637 108.9721 109.2641 109.0095 119.0028 120.2727 120.7244 117.0889 122.8402 120.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 A101 A102 8 18 8 18 24 18 24 49 24 2 21 2 -1 -1 -2 179.388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6201 180.0993 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 D159 D160 D161 D162 D163 42 42 42 21 21 21 11 11 11 50 50 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 13 13 13 26 26 26 5 5 5 7 7 7 26 26 26 6 6 6 15 15 15 27 27 27 6 6 11 11 27 27 1 1 1 4 4 4 18 18 18 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 35 35 35 36 36 36 7 7 19 19 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 43 43 17 17 44 44 19 19 48 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 8 8 8 11 11 11 21 21 21 23 23 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 4 12 18 7 9 32 45 46 47 20 22 6 10 25 6 10 25 6 10 25 1 12 18 1 12 18 1 12 18 11 28 29 11 28 29 11 28 29 37 38 39 37 38 39 37 38 39 7 13 26 7 13 26 7 13 26 12 30 31 12 30 31 12 30 31 11 15 27 11 15 27 11 15 27 16 35 36 16 35 36 16 35 36 2 9 32 2 9 32 2 9 32 17 19 17 19 17 19 10 33 34 10 33 34 10 33 34 2 7 32 2 7 32 2 7 32 8 33 34 8 33 34 8 33 34 17 40 41 17 40 41 17 40 41 16 20 16 20 22 43 22 43 15 20 15 20 15 20 23 44 23 44 23 48 23 48 3 22 3 22 3 20 3 67.0464 -47.2194 -169.998 158.0534 -81.2505 39.6803 -175.2075 65.8755 -56.5676 -179.9937 -0.2538 -163.0986 -37.7945 77.6986 -47.1834 78.1208 -166.3861 77.9138 -156.7821 -41.289 -77.2117 40.1551 165.2478 167.5038 -75.1293 49.9634 45.4254 162.7923 -72.1151 52.3503 -67.6003 175.361 162.517 42.5665 -74.4722 -75.5585 164.4909 47.4522 166.7812 -73.6428 47.9939 52.9183 172.4943 -65.869 -68.8427 50.7333 172.37 47.6467 -79.3451 164.446 -73.558 159.4502 43.2413 167.5688 40.5771 -75.6318 21.8662 -97.8969 144.5218 149.2467 29.4837 -88.0976 -93.1005 147.1364 29.5551 -49.801 -176.4341 65.0569 78.9954 -47.6376 -166.1467 -166.4212 66.9457 -51.5633 -166.8999 71.7251 -45.9394 64.5953 -56.7797 -174.4442 -50.4457 -171.8206 70.5149 174.2109 55.2102 -68.268 -60.0315 -179.0322 57.4895 57.0088 -61.9919 174.5298 17.7364 -161.7119 -107.5204 73.0314 136.9602 -42.4881 90.6458 -31.8861 -149.0573 -27.2575 -149.7894 93.0394 -152.2164 85.2517 -31.9195 -176.4691 -58.5782 64.1836 -54.0518 63.8391 -173.399 61.0924 178.9834 -58.2548 3.5359 123.0836 -116.2697 123.3227 -117.1295 3.5171 -118.0938 1.4539 122.1005 -48.3582 -171.6318 72.138 73.7606 -49.513 -165.7432 -169.3534 67.373 -48.8572 -2.857 179.3192 176.5965 -1.2274 -179.6188 -0.8179 0.9099 179.7108 18.2351 -163.9114 141.9336 -40.2128 -102.4736 75.3799 0.6939 -179.7797 -177.198 2.3284 -0.0325 179.8705 -178.821 1.082 179.952 0.2044 0.4164 -179.3312 179.733 -0.5345 -0.1696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177491 0.000000 10.809753 6.356150 0.000000 2.469276 3.782846 8.584532 0.000000 2.920190 4.271997 7.970800 1.551752 0.000000 4.439643 3.816028 6.456346 2.641353 1.543559 0.000000 5.297263 2.454831 5.702744 3.057393 2.586176 1.550128 0.000000 1.431920 4.922033 9.997761 1.564635 2.403788 3.844338 4.335213 0.000000 3.835642 2.361519 7.943898 1.547600 2.544989 2.980323 2.542655 2.587861 0.000000 3.080749 4.799304 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5.129311 3.859498 2.548803 6.825266 4.648272 5.595009 3.255322 6.619645 4.318270 6.237916 1.418962 3.859093 2.442579 7.548664 0.000000 8.751974 5.104862 2.404016 6.562576 5.856226 4.316244 3.884639 8.023373 6.215399 6.728124 4.793578 8.013767 3.843103 6.811678 2.459549 2.527813 1.415343 8.997191 2.804046 0.000000 6.922634 1.461111 7.003973 4.566179 5.356180 4.999934 3.748923 5.653291 3.149850 5.987925 2.461601 6.116049 5.444372 4.879403 4.114747 5.955943 5.176276 5.595387 4.002027 5.938427 0.000000 9.259138 4.137993 2.481261 6.860012 6.395296 5.011516 3.862189 8.194971 6.000855 6.911404 4.544671 8.002082 5.195865 7.428155 2.472921 4.365628 2.841558 8.927602 1.408815 2.446035 4.958065 0.000000 9.614382 5.085277 1.410138 7.292521 6.695704 5.188599 4.380347 8.718320 6.670790 7.397866 5.178504 8.615374 4.995225 7.669387 2.846673 3.834209 2.454668 9.573776 2.433475 1.408020 5.848931 1.415414 0.000000 3.411353 5.750719 11.766052 3.640346 4.967967 6.196144 6.205928 2.699982 3.719931 4.936870 5.223163 3.627684 7.005722 4.039636 7.650525 8.412830 8.575089 1.230881 8.297710 9.899615 5.826163 9.661257 10.387468 0.000000 2.784455 5.328272 8.599339 2.181025 1.112706 2.151087 3.515034 2.784187 3.484952 2.190098 3.920077 3.022966 2.657818 2.729608 4.695300 4.046339 4.898445 4.201985 5.979905 6.280377 6.286671 7.159051 7.280362 5.410369 0.000000 5.095536 4.578222 6.478196 3.542747 2.150156 1.112841 2.161321 4.527666 3.909828 2.663529 3.488000 4.154098 2.141967 4.404739 2.818772 2.639290 3.024025 5.834738 4.026579 4.310648 5.867741 5.069603 5.179988 6.975134 2.543577 0.000000 5.560094 2.584435 6.210235 3.417244 2.878448 2.187914 1.110156 4.399267 2.753731 2.970610 2.133117 3.956272 3.495849 4.588094 2.148686 3.939782 3.372800 5.261806 2.700606 4.538889 4.028706 4.070128 4.819377 6.155424 3.898584 2.419935 0.000000 4.148643 2.608246 8.326917 2.207464 2.856962 3.362120 2.788259 2.689718 1.107217 2.834567 2.141208 2.683415 4.558019 3.501229 4.197273 5.602832 5.353921 3.007226 4.706117 6.614172 3.488311 6.104548 6.933591 3.716395 3.896479 4.052913 2.515311 0.000000 4.167513 2.719461 8.677673 2.181254 3.502272 4.009721 3.522161 2.918628 1.106080 4.077103 2.186066 3.737987 4.699250 2.677649 4.755037 5.858728 5.723674 2.771387 5.334199 6.941442 2.869644 6.628594 7.333438 3.199238 4.317455 4.981963 3.747840 1.774947 0.000000 4.239893 4.333112 8.190196 3.054745 2.206798 2.653858 2.855191 3.260747 3.150956 1.104845 3.564834 2.201123 4.183178 4.529148 4.149811 5.042442 5.044570 4.351693 4.883388 6.325789 5.630501 6.198826 6.820281 5.400706 3.053160 2.571822 2.228217 2.620682 4.172852 0.000000 3.578804 5.822347 9.174747 3.388718 2.213050 3.093013 4.022297 3.243543 4.189696 1.104986 4.765435 2.228449 4.314837 4.618731 5.252191 5.312701 5.779840 4.592557 6.239200 7.094652 7.037981 7.473684 7.844132 5.767394 2.370823 2.809704 3.730444 3.934245 5.152878 1.770577 0.000000 5.371014 2.112121 6.404759 2.902831 3.391021 2.872533 2.197714 4.411231 2.204564 4.521204 1.112541 5.027031 2.969362 2.976595 2.813541 3.735759 3.476426 4.920918 3.610545 4.591341 2.565616 4.704012 5.108005 5.605889 4.114391 3.899460 3.067650 3.081808 2.532915 4.466785 5.429938 0.000000 2.534268 6.282837 10.969246 3.405497 3.310620 4.706908 5.303645 2.186457 4.170809 2.243575 5.384303 1.103778 5.895242 4.605625 6.781863 7.168242 7.550390 3.001886 7.632097 8.930725 7.200698 8.998821 9.577248 3.987173 3.536029 4.870370 4.945104 3.760325 4.737203 2.956140 2.423235 6.083548 0.000000 3.393849 4.879670 10.077451 3.014356 3.238629 4.350813 4.408793 2.203275 3.073032 2.211887 4.287984 1.102932 5.710841 4.451598 5.890299 6.879265 6.916271 2.644298 6.501210 8.245207 5.781989 7.899753 8.676891 3.475924 3.960376 4.663885 3.878573 2.323840 3.607720 2.340602 2.979334 5.164329 1.772698 0.000000 5.134226 4.204277 6.400415 3.214013 2.960163 2.200040 2.779111 4.729103 3.590453 4.454521 2.900042 5.339765 1.105367 2.896132 3.151755 2.174916 2.912489 5.697383 4.468709 4.118890 4.852720 5.343725 5.190284 6.646513 3.090771 3.074766 3.837775 4.461811 4.191569 4.712711 4.988438 2.301008 6.202732 5.893473 0.000000 4.874997 5.529085 7.089317 3.648523 2.748193 2.188868 3.514489 4.836564 4.514173 4.101108 4.144603 5.205887 1.107590 3.536486 3.966789 2.179061 3.494492 6.093658 5.385489 4.685574 6.403499 6.231577 5.931059 7.206442 2.338580 2.541838 4.344602 5.187774 5.299052 4.554253 4.238663 3.875476 5.839918 5.986768 1.776274 0.000000 3.027193 4.861261 9.771543 2.184126 3.560302 4.416293 4.757809 2.744599 2.861409 4.596708 3.769215 4.223639 4.513833 1.105826 5.949715 5.949162 6.420930 2.807430 6.940396 7.699595 4.924741 8.142440 8.470984 3.388717 3.708583 5.431693 5.316122 3.769123 2.555203 5.229032 5.393959 3.504588 4.912402 4.680697 3.859853 4.625293 0.000000 3.932245 4.173869 8.160221 2.207907 3.024089 3.273162 3.651591 3.545410 2.745385 4.445257 2.886728 4.681837 2.968558 1.103061 4.569804 4.294594 4.811951 4.121559 5.680765 6.038828 4.418869 6.758559 6.904029 4.895951 3.194058 4.346178 4.491839 3.820528 2.870510 4.927649 5.196169 2.283770 5.522108 5.194673 2.141108 3.241127 1.784098 0.000000 2.583191 5.542044 9.486604 2.204275 2.827618 3.705049 4.601025 2.876564 3.516465 4.086525 4.160843 4.127591 3.547722 1.102924 5.726910 5.054702 5.897079 3.663244 6.957520 7.210416 5.951256 8.105209 8.207182 4.588867 2.470327 4.567430 5.253057 4.372572 3.742268 4.911338 4.593965 3.875626 4.672077 4.921367 3.147989 3.284406 1.778426 1.789288 0.000000 7.266571 5.687455 4.962345 5.501557 4.771170 3.499465 3.987571 6.950907 5.765073 6.030487 4.714047 7.259172 2.189350 5.319127 3.400839 1.106825 2.167197 8.051559 4.564701 2.699197 6.434079 4.852910 4.079085 9.049481 4.753815 3.700263 4.952106 6.452699 6.468703 6.088097 6.272907 4.202648 8.052300 7.814420 2.457147 2.574784 6.297535 4.557261 5.372367 0.000000 6.937952 5.802269 5.195925 5.350887 4.196682 2.866293 3.603065 6.605901 5.702721 5.119111 4.802962 6.549047 2.171030 5.603299 3.168042 1.110618 2.153887 7.875315 4.369755 2.918320 6.870200 4.802592 4.203563 8.981254 4.186288 2.526974 4.286011 6.138422 6.620901 5.089032 5.143123 4.689441 7.243043 7.117403 3.075761 2.432722 6.678940 5.124531 5.603432 1.772301 0.000000 0.992518 6.535299 10.696233 2.739532 2.692499 4.173238 5.255416 2.029280 4.198210 2.871221 5.249243 2.554042 4.752639 3.161232 6.632389 6.205796 7.010571 3.206072 7.800649 8.411439 7.294837 9.081446 9.345330 4.336206 2.183818 4.560276 5.415407 4.443632 4.696539 3.963120 2.957052 5.512244 2.499238 3.612713 4.929178 4.346964 3.617227 4.125049 2.697320 6.842671 6.355081 0.000000 7.867966 2.447570 4.641592 5.483415 5.236184 4.204380 2.716820 6.620292 4.375831 5.487617 3.156074 6.331932 4.936981 6.334813 2.165285 4.737745 3.429346 7.196324 1.093386 3.897348 3.558604 2.167736 3.425007 7.849202 6.208052 4.422793 2.522467 4.234269 4.990894 4.670829 6.225541 3.750469 7.355221 6.039077 5.032069 5.997049 6.924218 5.896439 7.151805 5.508160 5.242881 7.821907 0.000000 9.302078 6.103164 2.591651 7.240301 6.473906 4.952129 4.778457 8.711914 7.053843 7.430434 5.677321 8.759336 4.207061 7.340742 3.457391 2.729906 2.186797 9.742128 3.899455 1.095589 6.867708 3.429501 2.158852 10.677364 6.738925 4.890847 5.492837 7.526142 7.770867 7.125460 7.699806 5.352777 9.629616 9.085227 4.500149 4.866607 8.259334 6.529740 7.614782 2.526030 2.959813 8.901561 4.992777 0.000000 7.898200 2.058792 7.026303 5.563729 6.278083 5.844434 4.456550 6.567262 4.080714 6.765288 3.373344 6.890370 6.349975 5.967811 4.617479 6.702392 5.734192 6.440850 4.158826 6.318092 1.102092 4.942569 5.980916 6.577404 7.256460 6.613875 4.571867 4.209295 3.814673 6.274540 7.806928 3.576312 7.965628 6.428146 5.822103 7.354926 5.990900 5.517323 7.041837 7.188638 7.581729 8.272511 3.554540 7.286722 0.000000 6.457090 2.144158 8.077169 4.319031 5.380330 5.340349 4.273587 5.194019 2.929761 5.956142 2.808969 5.805646 5.845668 4.573934 4.931769 6.587898 5.991894 4.882899 4.972053 6.876617 1.109647 6.016069 6.890508 4.941328 6.279005 6.274259 4.497158 3.275494 2.293158 5.725137 7.046551 2.936637 6.843227 5.433741 5.197156 6.696235 4.391692 4.291642 5.675394 7.073090 7.494886 6.962442 4.478247 7.779962 1.800304 0.000000 7.207534 2.130570 6.639293 4.824545 5.588511 5.091968 3.969031 6.081947 3.624057 6.463926 2.720258 6.704097 5.211216 4.825204 4.103994 5.626794 4.908135 6.106286 4.111866 5.566577 1.110400 4.890893 5.561806 6.380778 6.401340 6.014953 4.507720 4.211184 3.343922 6.204340 7.471315 2.352563 7.789634 6.521499 4.474629 6.163862 4.902164 4.149174 5.843103 5.926979 6.633169 7.544615 3.943737 6.393029 1.804187 1.807481 0.000000 10.111885 4.605728 2.751726 7.691287 7.302553 5.985292 4.728281 8.966479 6.693191 7.701551 5.281512 8.716429 6.262642 8.312850 3.463525 5.463555 3.939643 9.602400 2.179546 3.445179 5.293470 1.098122 2.190315 10.256738 8.126646 6.030667 4.778172 6.695233 7.246791 6.903816 8.291383 5.505505 9.717366 8.498884 6.374050 7.309188 8.958774 7.660290 9.050951 5.931689 5.874059 9.978748 2.501506 4.338672 5.045348 6.370693 5.307619 0.000000 4.407823 6.353166 12.527469 4.647185 6.016841 7.193686 7.092599 3.774076 4.559345 5.970878 6.000401 4.632623 7.976054 4.927044 8.493077 9.361738 9.458734 2.304960 9.045296 10.747615 6.232942 10.386376 11.167784 1.074116 6.473112 7.995327 7.024028 4.527088 3.873710 6.370640 6.807674 6.348238 4.933607 4.357611 7.547737 8.208888 4.141315 5.710991 5.498572 9.969012 9.974778 5.356533 8.531206 11.545867 6.887168 5.244782 6.806456 10.917433 0.000000 11.551257 6.536399 0.989206 9.183803 8.638765 7.147696 6.232788 10.591504 8.424967 9.251357 6.916268 10.439481 6.972020 9.561798 4.724389 5.758492 4.435513 11.367739 3.933042 3.240524 7.108474 2.537417 1.985716 12.107323 9.256019 7.091805 6.535779 8.614443 9.004856 8.580205 9.695301 6.853640 11.409476 10.400631 7.118075 7.890882 10.303079 8.760825 10.144151 5.866475 6.043051 11.305442 4.658109 3.562122 6.976472 8.208059 6.815409 2.386014 12.822771 0.000000 0.5259750 0.1383626 0.1232945 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= 278 278 278 278 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 17067 LenP2D= 54008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 280 280 281 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.55837524874 -1039.70534250043 -0.146967251691 -1039.99653303527 -0.291190534846 -1040.00495098649 -0.008417951211 -1040.01666397420 -0.011712987714 -1040.01828643976 -0.001622465560 -1040.01839650786 -0.000110068100 -1040.01841841791 -0.000021910052 -1040.01876228503 -0.000343867122 -1040.01876262501 -0.000000339977 -1040.01876290958 -0.000000284574 -1040.01876306435 -0.000000154765 -1040.01876311272 -0.000000048368 -1040.01876311457 -0.000000001856 -1040.01876311480 -0.000000000225 -1040.01876311485 -0.000000000052 -1040.01876311485 0.000000000000 -1040.01876311 17 1.036201256544e+03 -6.780959080286e+03 2.526078522887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01940498e-01 -2.25447373e-01 3.92223893e-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 45 46 47 48 49 50 8 8 8 6 6 6 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 1 1 0.027437971 0.006737712 -0.026136187 -0.027718271 -0.002884030 0.017532214 -0.030178225 0.012608320 -0.011874029 -0.010924220 0.003787344 -0.012328083 -0.006059617 -0.004232005 0.012050766 0.005478792 -0.000701245 -0.012754531 -0.005531742 -0.000019411 0.001896013 -0.002014109 -0.019325420 0.013052141 0.014780222 0.015230541 -0.001028947 -0.003660175 0.006655340 0.007058570 0.016079347 0.015351530 0.007546553 -0.003772667 -0.008022319 0.019701272 -0.003631867 -0.000119511 0.001202098 0.004636337 -0.000460717 -0.000616438 0.010365953 -0.003326417 0.002284264 0.001591921 0.001111911 -0.003534244 -0.004826931 0.001555288 -0.000286177 -0.032847596 0.051962295 0.002435576 0.002210052 -0.003443145 0.002080447 -0.001431665 0.007480596 -0.005856104 -0.003941055 -0.027168012 -0.002960196 0.010020072 -0.012337499 0.009522076 0.016554578 0.004184405 -0.000975916 0.032010110 -0.045069396 -0.008556514 0.000284289 0.005516504 -0.006984969 -0.002536637 0.002678090 0.005534093 0.004991812 -0.005521428 0.004629722 -0.001985600 -0.000530650 0.007346344 0.000856471 -0.002983737 -0.004486958 -0.006643793 -0.001711517 0.001542454 -0.002412685 0.005725469 0.003699004 -0.001307151 0.004264247 -0.010413036 0.008517983 -0.001535429 -0.002165320 0.003050145 -0.004449440 0.000609059 0.003653560 -0.005089640 -0.005405300 0.004598681 0.005572275 -0.000500614 0.005985459 -0.003636971 -0.001711617 -0.007704490 -0.001782421 -0.001358912 0.002597106 0.004612608 -0.000725030 -0.004919116 0.003372841 -0.004574056 -0.002304307 0.007184565 0.003040104 -0.007348712 0.013331439 0.005861468 0.004685299 -0.002844666 0.000724547 -0.003522145 0.003109663 -0.002541319 -0.005641156 -0.004938872 0.000458840 0.010692267 -0.001746885 -0.001990361 0.003586507 0.003475986 -0.008667618 -0.005233896 -0.005907081 0.003531298 0.003863632 -0.005168377 -0.000626589 -0.010430734 -0.010552727 0.005720146 0.051962295 0.010717759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1040.04308260902 -1040.04314241452 -0.000059805497 -1040.04314136388 0.000001050640 -1040.04349709174 -0.000355727862 -1040.04349711239 -0.000000020649 -1040.04349742917 -0.000000316783 -1040.04349802336 -0.000000594186 -1040.04349804683 -0.000000023474 -1040.04349804835 -0.000000001512 -1040.04349804852 -0.000000000173 -1040.04349804852 0.000000000000 -1040.04349805 11 1.034708851660e+03 -6.727050699052e+03 2.500145699951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.784878 -18.760972 -18.756850 -9.978943 -9.957744 -9.946564 -9.933238 -9.919399 -9.910031 -9.908180 -9.907288 -9.906460 -9.905071 -9.904149 -9.902474 -9.900593 -9.897951 -9.897879 -9.896614 -9.893677 -9.892724 -9.891337 -9.889751 -9.878797 -0.961197 -0.930972 -0.925932 -0.790190 -0.773236 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57.398453 57.398816 57.381367 57.393033 57.402302 57.392071 57.394777 57.392220 57.398941 57.438515 57.386796 105.845435 105.843729 105.842260 1.034708851660D+03 PT8207.100S Thu Jun 8 10:28:27 2017 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 45 46 47 48 49 50 O O O C C C 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 H H -0.431703 -0.246762 -0.416923 0.304345 -0.242669 -0.112911 -0.289605 0.132123 -0.572684 -0.530683 -0.107620 -0.633579 -0.514301 -0.784511 0.297823 -0.581556 0.330938 0.302452 -0.390415 -0.556783 -0.552749 -0.475006 0.322151 -0.567576 0.215150 0.213213 0.235771 0.245827 0.238736 0.251373 0.224773 0.235640 0.252975 0.251103 0.227130 0.210188 0.240080 0.209077 0.225266 0.228525 0.230318 0.345477 0.260437 0.256425 0.236035 0.223936 0.204511 0.218018 0.285080 0.353138 0.00000 -9.94656 -9.93324 -9.91940 -9.91003 -9.90818 -9.90729 -9.90646 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5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13240 0.85932 0.94865 0.93585 1.18706 0.94932 1.28468 0.44473 0.21285 0.49028 1.13238 0.85937 0.94119 0.92728 1.31093 0.95640 1.14407 0.47215 0.18302 0.36646 1.13231 0.85944 0.94834 0.89930 1.01729 1.16575 1.26988 0.28307 0.37642 0.48838 1.17441 0.81382 0.71907 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0.25402 0.51401 0.27993 0.51227 0.28293 0.51386 0.26920 0.49984 0.21597 0.48585 0.16266 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 45 46 47 48 49 50 O O O C C C 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 H H -0.445155 -0.293240 -0.440178 0.300303 -0.219527 -0.106247 -0.292633 0.123522 -0.549336 -0.500557 -0.058209 -0.598778 -0.491560 -0.757112 0.288995 -0.578830 0.321230 0.280235 -0.366276 -0.543234 -0.510871 -0.432497 0.282330 -0.555652 0.196944 0.203246 0.232571 0.233782 0.224355 0.238175 0.222198 0.210258 0.247236 0.250934 0.217968 0.201856 0.237756 0.201811 0.222469 0.226344 0.223076 0.335571 0.266973 0.254383 0.231878 0.206062 0.204798 0.216946 0.284192 0.351494 0.00000 -2.14436990e-01 -3.03734246e-01 2.77573231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5450 -0.7720 0.7055 1.1793 -159.9428 -127.7421 -142.0067 4.7854 -0.0164 2.8563 -16.7123 15.4884 1.2238 4.7854 -0.0164 2.8563 -122.6035 -11.0824 7.8858 -0.8941 -114.4009 56.6777 -5.9233 -2.3104 -7.1913 31.1323 -9073.5760 -1865.4217 -928.8396 82.7068 -250.2850 -73.3306 32.3275 -13.1217 -6.3871 -1519.5686 -1653.9571 -484.5641 -12.9585 -24.9581 -26.4822 0 -1040.043498 8.809E-9 6.304E-5 -12.4251614,11.5152785,0.9098829,3.557806,-0.0122182,2.1235535 C01 [X(C21H26O3)] -0.214437 -0.3037342 0.2775732 @ -0.000143687 -0.000238105 0.000153062 0.000097328 -0.000012389 0.000002468 -0.000046561 0.000039512 -0.000028051 -0.000212237 -0.000060078 -0.000034426 0.000052434 -0.000008342 0.000087916 -0.000047667 -0.000005026 -0.000017793 -0.000165150 0.000129318 0.000043081 0.000249751 0.000272651 -0.000139794 0.000094539 -0.000030016 0.000018067 0.000074507 -0.000076904 -0.000029126 -0.000083852 -0.000046156 -0.000057899 -0.000104416 0.000081943 0.000107684 -0.000005572 -0.000042051 0.000010103 0.000056787 0.000013042 -0.000055303 0.000079069 -0.000031924 -0.000057275 0.000058886 -0.000007278 0.000023559 0.000031357 -0.000008324 0.000033628 0.000073911 -0.000120692 0.000000685 -0.000125896 0.000050936 0.000021681 -0.000006382 0.000019577 -0.000010595 -0.000074388 -0.000110677 0.000078990 0.000020353 -0.000027205 -0.000006398 0.000123220 -0.000034545 0.000035898 -0.000066108 0.000047606 0.000042197 0.000010977 -0.000003412 -0.000010722 -0.000005244 0.000007885 -0.000000670 0.000031881 0.000002430 -0.000007251 0.000000572 0.000032325 -0.000039095 -0.000024317 0.000016803 0.000021793 0.000010644 0.000007312 -0.000001618 0.000019453 -0.000022849 -0.000047459 0.000019982 -0.000014896 0.000031732 -0.000014598 -0.000001407 -0.000017632 -0.000015440 -0.000001456 -0.000053042 0.000015662 0.000020138 0.000009264 0.000000764 -0.000005879 0.000012581 -0.000016412 0.000019046 0.000043167 -0.000005231 0.000009124 0.000016668 -0.000028086 -0.000018540 -0.000009460 -0.000002855 -0.000019107 0.000010202 0.000005492 0.000006844 -0.000025701 -0.000005468 0.000027552 -0.000025843 0.000001457 0.000025074 -0.000010808 -0.000002469 -0.000020754 0.000006488 0.000020243 0.000063966 -0.000032528 0.000003026 0.000012983 -0.000037782 0.000033593 0.000009015 -0.000035756 -0.000007546 0.000048092 -0.000019980 0.000005361 0.000008428 -0.000011503 0.000018334 -0.000003588 0.000012600 300.2228999999998 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000071714 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14927.inp" -scrdir="/scratch/" chk=000071714-Freq.chk nprocshared=8 mem=31GB #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 000071714 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 16 16 16 12 12 12 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 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 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 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 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| 0.000502 0.000108 0.072606 0.012820 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.652720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.1526294924 292 680 292 88 88 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 50 50 50 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 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.318021 0.000000 10.985622 6.372516 0.000000 2.528083 3.869715 8.675746 0.000000 3.028749 4.316907 8.066864 1.567040 0.000000 4.543854 3.830866 6.542154 2.648227 1.553047 0.000000 5.406250 2.439295 5.789495 3.081472 2.600440 1.561186 0.000000 1.494579 5.004882 10.117778 1.587892 2.438112 3.883245 4.376240 0.000000 3.879285 2.459474 8.055478 1.555361 2.543779 2.990109 2.564158 2.574302 0.000000 3.230386 4.818098 8.775818 2.484660 1.565955 2.597891 3.267190 2.487395 3.112015 0.000000 5.118442 1.477260 6.546042 2.596713 2.978896 2.561987 1.556027 3.956422 1.545503 3.790410 0.000000 2.493859 5.182882 10.017839 2.489089 2.510741 3.849579 4.287406 1.561097 3.095256 1.560063 4.292120 0.000000 5.146056 4.535519 6.223389 3.388536 2.599169 1.550132 2.553347 4.780413 3.886519 3.960595 3.228751 5.099213 0.000000 2.858883 4.540984 8.979019 1.545527 2.631117 3.401962 3.948069 2.570638 2.547847 3.880530 3.235304 3.858356 3.448735 0.000000 6.845780 2.949684 4.255378 4.514070 3.952975 2.558410 1.534307 5.887017 3.941864 4.656166 2.577651 5.793040 2.904257 5.123876 0.000000 6.652120 5.016197 4.927969 4.815957 3.929929 2.534710 3.050103 6.222555 5.036072 5.064628 4.013855 6.364196 1.539822 4.922578 2.577649 0.000000 7.342478 4.197279 3.715581 5.173566 4.443880 2.910691 2.595607 6.619905 4.927678 5.368039 3.605185 6.633657 2.551373 5.496139 1.426426 1.525721 0.000000 2.350002 5.260903 10.968485 2.562827 3.787782 5.098089 5.285114 1.469139 2.962849 3.779885 4.497291 2.543081 5.945483 3.177136 6.775691 7.375855 7.632119 0.000000 7.938913 2.933099 3.746915 5.541508 5.129310 3.859498 2.548803 6.825266 4.648271 5.595008 3.255322 6.619645 4.318270 6.237916 1.418962 3.859093 2.442578 7.548663 0.000000 8.751974 5.104863 2.404016 6.562576 5.856226 4.316244 3.884639 8.023374 6.215398 6.728124 4.793579 8.013767 3.843103 6.811678 2.459548 2.527813 1.415343 8.997191 2.804046 0.000000 6.922634 1.461112 7.003974 4.566180 5.356181 4.999935 3.748924 5.653290 3.149850 5.987925 2.461601 6.116050 5.444372 4.879403 4.114748 5.955943 5.176277 5.595387 4.002027 5.938428 0.000000 9.259139 4.137993 2.481261 6.860013 6.395297 5.011517 3.862189 8.194971 6.000855 6.911404 4.544672 8.002082 5.195866 7.428156 2.472921 4.365628 2.841558 8.927602 1.408815 2.446035 4.958066 0.000000 9.614382 5.085277 1.410138 7.292521 6.695704 5.188599 4.380347 8.718319 6.670789 7.397865 5.178504 8.615373 4.995224 7.669387 2.846672 3.834208 2.454668 9.573775 2.433475 1.408019 5.848931 1.415414 0.000000 3.411353 5.750720 11.766052 3.640346 4.967967 6.196144 6.205928 2.699982 3.719932 4.936870 5.223163 3.627685 7.005722 4.039637 7.650525 8.412830 8.575089 1.230882 8.297710 9.899616 5.826163 9.661258 10.387468 0.000000 2.784455 5.328272 8.599339 2.181025 1.112706 2.151087 3.515034 2.784188 3.484953 2.190098 3.920077 3.022967 2.657817 2.729609 4.695299 4.046338 4.898445 4.201985 5.979904 6.280377 6.286671 7.159051 7.280361 5.410369 0.000000 5.095536 4.578221 6.478196 3.542747 2.150156 1.112841 2.161321 4.527666 3.909828 2.663529 3.488001 4.154098 2.141967 4.404739 2.818772 2.639290 3.024025 5.834738 4.026579 4.310648 5.867741 5.069603 5.179987 6.975134 2.543576 0.000000 5.560093 2.584434 6.210235 3.417244 2.878448 2.187914 1.110155 4.399267 2.753731 2.970610 2.133116 3.956272 3.495848 4.588094 2.148686 3.939781 3.372800 5.261806 2.700605 4.538889 4.028706 4.070129 4.819377 6.155425 3.898584 2.419934 0.000000 4.148643 2.608246 8.326917 2.207464 2.856962 3.362121 2.788259 2.689717 1.107217 2.834566 2.141207 2.683414 4.558020 3.501229 4.197274 5.602832 5.353921 3.007226 4.706117 6.614172 3.488312 6.104549 6.933591 3.716395 3.896479 4.052913 2.515311 0.000000 4.167513 2.719461 8.677673 2.181255 3.502273 4.009721 3.522162 2.918627 1.106081 4.077104 2.186066 3.737988 4.699251 2.677649 4.755038 5.858728 5.723674 2.771386 5.334199 6.941443 2.869644 6.628595 7.333438 3.199238 4.317455 4.981964 3.747840 1.774948 0.000000 4.239893 4.333112 8.190196 3.054745 2.206798 2.653859 2.855191 3.260748 3.150956 1.104845 3.564834 2.201123 4.183178 4.529149 4.149811 5.042442 5.044570 4.351693 4.883388 6.325789 5.630501 6.198826 6.820281 5.400707 3.053160 2.571822 2.228217 2.620682 4.172852 0.000000 3.578804 5.822346 9.174747 3.388718 2.213050 3.093013 4.022297 3.243543 4.189696 1.104987 4.765434 2.228450 4.314837 4.618731 5.252191 5.312700 5.779839 4.592557 6.239199 7.094651 7.037981 7.473684 7.844131 5.767394 2.370823 2.809704 3.730444 3.934245 5.152878 1.770577 0.000000 5.371014 2.112120 6.404759 2.902831 3.391020 2.872533 2.197714 4.411231 2.204563 4.521204 1.112541 5.027031 2.969363 2.976595 2.813541 3.735760 3.476427 4.920917 3.610545 4.591341 2.565616 4.704012 5.108005 5.605889 4.114391 3.899460 3.067649 3.081807 2.532915 4.466785 5.429937 0.000000 2.534268 6.282837 10.969246 3.405497 3.310621 4.706908 5.303646 2.186458 4.170809 2.243575 5.384304 1.103779 5.895242 4.605626 6.781864 7.168242 7.550391 3.001886 7.632097 8.930725 7.200699 8.998822 9.577248 3.987174 3.536030 4.870370 4.945105 3.760325 4.737203 2.956140 2.423236 6.083548 0.000000 3.393849 4.879670 10.077452 3.014356 3.238630 4.350814 4.408793 2.203275 3.073032 2.211888 4.287984 1.102932 5.710841 4.451598 5.890300 6.879265 6.916271 2.644298 6.501210 8.245208 5.781989 7.899754 8.676891 3.475924 3.960377 4.663885 3.878574 2.323839 3.607720 2.340603 2.979335 5.164329 1.772699 0.000000 5.134226 4.204277 6.400415 3.214013 2.960163 2.200040 2.779111 4.729102 3.590452 4.454521 2.900043 5.339765 1.105368 2.896132 3.151755 2.174916 2.912490 5.697383 4.468709 4.118890 4.852720 5.343725 5.190284 6.646513 3.090771 3.074766 3.837775 4.461811 4.191569 4.712711 4.988438 2.301008 6.202732 5.893473 0.000000 4.874996 5.529085 7.089317 3.648522 2.748192 2.188867 3.514489 4.836563 4.514173 4.101108 4.144603 5.205886 1.107590 3.536485 3.966789 2.179062 3.494493 6.093657 5.385489 4.685574 6.403499 6.231578 5.931059 7.206442 2.338579 2.541838 4.344601 5.187773 5.299052 4.554253 4.238662 3.875476 5.839918 5.986768 1.776275 0.000000 3.027193 4.861260 9.771543 2.184126 3.560302 4.416292 4.757809 2.744599 2.861409 4.596708 3.769215 4.223639 4.513833 1.105825 5.949715 5.949162 6.420930 2.807430 6.940396 7.699595 4.924741 8.142440 8.470983 3.388717 3.708583 5.431692 5.316121 3.769124 2.555203 5.229032 5.393959 3.504587 4.912403 4.680697 3.859852 4.625293 0.000000 3.932244 4.173869 8.160221 2.207907 3.024089 3.273162 3.651592 3.545410 2.745385 4.445257 2.886728 4.681837 2.968558 1.103060 4.569805 4.294594 4.811952 4.121558 5.680765 6.038828 4.418870 6.758560 6.904030 4.895951 3.194058 4.346178 4.491839 3.820528 2.870510 4.927649 5.196169 2.283770 5.522109 5.194673 2.141108 3.241127 1.784097 0.000000 2.583191 5.542043 9.486603 2.204275 2.827617 3.705049 4.601025 2.876564 3.516464 4.086525 4.160843 4.127591 3.547721 1.102923 5.726910 5.054701 5.897079 3.663244 6.957520 7.210415 5.951256 8.105209 8.207181 4.588867 2.470327 4.567429 5.253057 4.372572 3.742268 4.911338 4.593965 3.875625 4.672077 4.921367 3.147988 3.284406 1.778426 1.789287 0.000000 7.266571 5.687454 4.962345 5.501557 4.771170 3.499465 3.987571 6.950907 5.765073 6.030487 4.714048 7.259172 2.189350 5.319127 3.400838 1.106825 2.167197 8.051559 4.564701 2.699196 6.434079 4.852910 4.079084 9.049482 4.753815 3.700263 4.952105 6.452699 6.468704 6.088098 6.272907 4.202648 8.052301 7.814420 2.457148 2.574785 6.297535 4.557262 5.372367 0.000000 6.937952 5.802269 5.195925 5.350887 4.196682 2.866293 3.603066 6.605902 5.702721 5.119111 4.802964 6.549047 2.171030 5.603300 3.168042 1.110619 2.153887 7.875315 4.369755 2.918320 6.870201 4.802593 4.203563 8.981255 4.186288 2.526975 4.286011 6.138422 6.620901 5.089033 5.143122 4.689442 7.243043 7.117404 3.075762 2.432722 6.678940 5.124532 5.603431 1.772301 0.000000 0.992518 6.535299 10.696233 2.739532 2.692500 4.173238 5.255416 2.029281 4.198210 2.871221 5.249243 2.554043 4.752639 3.161233 6.632390 6.205796 7.010572 3.206073 7.800649 8.411439 7.294838 9.081447 9.345330 4.336206 2.183819 4.560276 5.415408 4.443632 4.696540 3.963120 2.957052 5.512244 2.499238 3.612713 4.929179 4.346964 3.617228 4.125050 2.697321 6.842672 6.355081 0.000000 7.867967 2.447570 4.641592 5.483415 5.236184 4.204381 2.716820 6.620292 4.375831 5.487617 3.156074 6.331932 4.936982 6.334813 2.165285 4.737745 3.429346 7.196324 1.093385 3.897348 3.558604 2.167736 3.425007 7.849203 6.208052 4.422794 2.522467 4.234269 4.990895 4.670829 6.225541 3.750469 7.355222 6.039077 5.032069 5.997049 6.924218 5.896440 7.151805 5.508160 5.242881 7.821908 0.000000 9.302077 6.103164 2.591651 7.240301 6.473906 4.952129 4.778457 8.711914 7.053843 7.430433 5.677322 8.759336 4.207061 7.340742 3.457391 2.729906 2.186797 9.742127 3.899455 1.095589 6.867708 3.429501 2.158852 10.677365 6.738924 4.890847 5.492837 7.526142 7.770867 7.125460 7.699805 5.352778 9.629616 9.085227 4.500149 4.866608 8.259334 6.529741 7.614782 2.526030 2.959813 8.901561 4.992777 0.000000 7.898200 2.058792 7.026303 5.563729 6.278083 5.844434 4.456550 6.567261 4.080714 6.765288 3.373344 6.890370 6.349975 5.967810 4.617479 6.702392 5.734192 6.440850 4.158826 6.318092 1.102092 4.942569 5.980916 6.577404 7.256460 6.613874 4.571866 4.209295 3.814673 6.274540 7.806928 3.576312 7.965628 6.428146 5.822102 7.354926 5.990899 5.517323 7.041836 7.188637 7.581729 8.272512 3.554540 7.286721 0.000000 6.457090 2.144158 8.077168 4.319031 5.380329 5.340349 4.273586 5.194018 2.929761 5.956142 2.808968 5.805646 5.845668 4.573934 4.931769 6.587897 5.991893 4.882899 4.972052 6.876617 1.109647 6.016068 6.890507 4.941329 6.279005 6.274259 4.497158 3.275494 2.293158 5.725137 7.046551 2.936636 6.843227 5.433741 5.197156 6.696234 4.391692 4.291642 5.675393 7.073090 7.494886 6.962443 4.478246 7.779962 1.800304 0.000000 7.207533 2.130570 6.639293 4.824545 5.588510 5.091968 3.969030 6.081946 3.624057 6.463926 2.720258 6.704096 5.211216 4.825204 4.103994 5.626793 4.908135 6.106286 4.111865 5.566577 1.110399 4.890893 5.561805 6.380779 6.401340 6.014953 4.507720 4.211185 3.343922 6.204340 7.471314 2.352562 7.789634 6.521498 4.474629 6.163862 4.902164 4.149174 5.843103 5.926978 6.633169 7.544615 3.943736 6.393029 1.804186 1.807481 0.000000 10.111885 4.605729 2.751725 7.691287 7.302553 5.985292 4.728281 8.966479 6.693191 7.701551 5.281512 8.716429 6.262642 8.312850 3.463525 5.463555 3.939643 9.602400 2.179546 3.445179 5.293471 1.098122 2.190315 10.256739 8.126646 6.030667 4.778172 6.695234 7.246791 6.903816 8.291383 5.505506 9.717366 8.498884 6.374050 7.309188 8.958774 7.660291 9.050950 5.931688 5.874059 9.978748 2.501506 4.338671 5.045349 6.370693 5.307619 0.000000 4.407824 6.353166 12.527470 4.647185 6.016841 7.193686 7.092599 3.774076 4.559345 5.970878 6.000400 4.632624 7.976055 4.927044 8.493078 9.361738 9.458734 2.304960 9.045296 10.747616 6.232943 10.386377 11.167784 1.074116 6.473113 7.995327 7.024028 4.527089 3.873711 6.370640 6.807674 6.348238 4.933607 4.357611 7.547737 8.208888 4.141315 5.710990 5.498572 9.969012 9.974779 5.356534 8.531206 11.545867 6.887169 5.244783 6.806457 10.917434 0.000000 11.551257 6.536399 0.989206 9.183802 8.638765 7.147696 6.232788 10.591504 8.424967 9.251357 6.916268 10.439480 6.972020 9.561798 4.724388 5.758492 4.435513 11.367738 3.933042 3.240524 7.108474 2.537417 1.985716 12.107324 9.256019 7.091805 6.535779 8.614443 9.004857 8.580205 9.695301 6.853640 11.409476 10.400632 7.118075 7.890883 10.303079 8.760825 10.144151 5.866474 6.043051 11.305442 4.658109 3.562122 6.976472 8.208059 6.815409 2.386013 12.822771 0.000000 C21H26O3 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 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:24,14,21,18,16,22,13,19,10,12,20,9,17,23,15,6,5,11,7,4,8,3,1,2/CRV:1.2,4.2,6.3,8.3,11.3,13.3,14.3,15.3/rA:50OOOCCCCCCCCCCCC3CC3C2C3C3CC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s7s9;s8s10;s6;s4;s7;s13;s15s16;s8;s15;s17;s2;s19;s3s20s22;s18;s5;s6;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s19;s20;s21;s21;s21;s22;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5259749 0.1383626 0.1232945 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= 19306 NPrTT= 97602 LenC2= 17067 LenP2D= 54008. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.41D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1039.61493358546 -1039.74296033905 -0.128026753591 -1040.01592672412 -0.272966385068 -1040.03087676242 -0.014950038299 -1040.04145111299 -0.010574350577 -1040.04317853075 -0.001727417759 -1040.04331746578 -0.000138935027 -1040.04334131559 -0.000023849810 -1040.04334444777 -0.000003132187 -1040.04346823706 -0.000123789287 -1040.04346880252 -0.000000565455 -1040.04346872126 0.000000081261 -1040.04346886696 -0.000000145706 -1040.04346887217 -0.000000005208 -1040.04346887278 -0.000000000610 -1040.04346887291 -0.000000000126 -1040.04346887293 -0.000000000026 -1040.04346887 17 1.034708930884e+03 -6.727050806371e+03 2.500145777122e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 4160749568 MDV= 3245470520 LenX= 3245470520 LenY= 3245384815 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591367. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.76D+02 1.05D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.07D+02 2.57D+00. 150 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 5.64D-01 6.12D-02. 150 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.14D-04 1.31D-03. 81 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.77D-08 1.13D-05. 5 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.74D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 1.90D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 689 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.568 -8.366 220.665 2.217 10.793 165.985 449.287 -21.263 415.059 3.364 39.324 300.615 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5290.200S Thu Jun 8 10:39:41 2017 -18.78488 -18.76096 -18.75685 -9.97894 -9.95775 -9.94656 -9.93324 -9.91939 -9.91003 -9.90818 -9.90729 -9.90646 -9.90507 -9.90415 -9.90247 -9.90059 -9.89795 -9.89788 -9.89661 -9.89368 -9.89273 -9.89134 -9.88975 -9.87880 -0.96120 -0.93097 -0.92593 -0.79019 -0.77324 -0.73691 -0.71072 -0.69953 -0.69013 -0.67192 -0.66005 -0.64614 -0.62526 -0.61328 -0.59791 -0.56885 -0.55335 -0.54216 -0.53981 -0.53135 -0.50921 -0.47866 -0.47354 -0.46132 -0.45452 -0.44118 -0.43695 -0.43083 -0.41362 -0.40995 -0.40119 -0.39850 -0.39381 -0.38942 -0.38055 -0.37425 -0.36715 -0.35959 -0.35643 -0.34908 -0.34603 -0.34013 -0.33483 -0.32894 -0.32568 -0.32402 -0.31612 -0.31094 -0.30116 -0.29651 -0.28826 -0.28531 -0.27725 -0.27001 -0.26868 -0.26360 -0.26034 -0.25221 -0.24432 -0.24094 -0.21948 -0.21144 -0.19598 -0.18416 -0.02941 -0.01691 -0.01080 0.00319 0.03809 0.04174 0.05295 0.06666 0.07291 0.08245 0.09037 0.09355 0.09905 0.09988 0.10131 0.10481 0.10747 0.12243 0.12404 0.12708 0.13104 0.13702 0.14152 0.14810 0.14974 0.15514 0.15799 0.16049 0.16584 0.16697 0.17012 0.17519 0.17792 0.18206 0.18512 0.19167 0.19897 0.20249 0.20677 0.20749 0.21290 0.21914 0.22113 0.23141 0.23303 0.23662 0.24274 0.24770 0.25109 0.25897 0.26037 0.26567 0.26912 0.27787 0.28093 0.28300 0.29094 0.30107 0.30232 0.30926 0.31509 0.32233 0.32580 0.32853 0.34099 0.34517 0.34873 0.35827 0.36050 0.36557 0.36827 0.37592 0.37829 0.38665 0.38996 0.39104 0.40083 0.40452 0.41221 0.41616 0.42335 0.42647 0.43233 0.43511 0.44188 0.45164 0.46146 0.46951 0.47333 0.48023 0.48691 0.49864 0.50853 0.51151 0.51945 0.52356 0.52925 0.53231 0.54145 0.55370 0.56950 0.57558 0.58611 0.59388 0.60206 0.61910 0.62899 0.63657 0.64590 0.65712 0.67374 0.67562 0.69620 0.70998 0.71732 0.71979 0.73536 0.75010 0.76474 0.79738 0.80582 0.83156 0.83633 0.84782 0.86213 0.87573 0.87828 0.88489 0.89374 0.90611 0.91863 0.93457 0.93940 0.94814 0.95925 0.97104 0.97469 0.98523 0.99962 1.00330 1.01210 1.02866 1.03064 1.04819 1.05373 1.05814 1.06999 1.07873 1.08321 1.10486 1.11189 1.12296 1.13280 1.14461 1.15258 1.16138 1.18786 1.20249 1.20855 1.22193 1.23453 1.25258 1.25734 1.27422 1.28641 1.28809 1.32021 1.34436 1.35559 1.37153 1.40333 1.44799 1.48136 1.50756 1.52149 1.55469 1.58206 1.73671 1.80623 1.81231 22.33004 22.41549 22.51988 22.53554 22.55874 22.58201 22.59142 22.62016 22.62812 22.64382 22.67342 22.68147 22.69978 22.71634 22.71915 22.73050 22.73955 22.74966 22.77043 22.77957 22.81359 41.52808 41.56830 41.57924 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 45 46 47 48 49 50 O O O C C C 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 H H -0.445172 -0.293250 -0.440176 0.300099 -0.219163 -0.106335 -0.292591 0.123587 -0.549231 -0.500639 -0.058266 -0.598783 -0.491614 -0.757086 0.288894 -0.578854 0.321291 0.280206 -0.366300 -0.543209 -0.510829 -0.432499 0.282317 -0.555640 0.196895 0.203234 0.232577 0.233790 0.224317 0.238189 0.222206 0.210270 0.247233 0.250934 0.217977 0.201855 0.237752 0.201823 0.222468 0.226355 0.223082 0.335562 0.267002 0.254375 0.231864 0.206052 0.204786 0.216961 0.284190 0.351493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.109609 -0.293250 -0.088682 0.300099 -0.022268 0.096898 -0.060013 0.123587 -0.091124 -0.040244 0.152004 -0.100616 -0.071782 -0.095044 0.288894 -0.129417 0.321291 0.280206 -0.099298 -0.288834 0.131872 -0.215538 0.282317 -0.271450 0.00000 2.24007588e-01 2.93412733e-01 2.80991117e-01 2.93568279e+02 -8.36603561e+00 2.20664564e+02 2.21678985e+00 1.07930232e+01 1.65985326e+02 -11.6912 -0.0008 -0.0005 -0.0004 3.6981 8.8527 34.9758 44.9213 62.4971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9635 44.8692 62.4947 66.1409 83.6524 90.7108 109.8425 145.8738 153.8583 161.3786 166.6045 176.5740 186.6118 212.2485 224.8578 233.4175 236.2108 250.8245 277.6878 316.3299 321.8481 340.2872 349.1375 353.0432 381.9085 384.8377 407.0900 413.0639 429.4689 451.1956 465.5139 477.3499 498.6460 511.7942 554.5746 565.2560 569.6232 590.6796 594.4436 612.0031 637.2503 663.0777 684.2754 711.5084 720.4394 722.5997 772.1751 784.5451 805.6531 815.4261 856.6826 869.6447 875.3156 884.5976 897.8058 922.5216 932.1300 938.4706 942.4186 970.4475 979.8624 993.4649 1012.7643 1022.4494 1030.2278 1041.2305 1047.7648 1058.0506 1074.6210 1091.9285 1104.9558 1114.4844 1118.6911 1123.3522 1142.6770 1145.5008 1148.8320 1155.7850 1172.9545 1179.5822 1197.2669 1200.7045 1219.6141 1231.4597 1237.1665 1245.2916 1261.2584 1266.2346 1267.5462 1279.0204 1286.5257 1295.2968 1299.6827 1315.2664 1322.7593 1329.4803 1336.6123 1338.5082 1349.2799 1361.5838 1367.8518 1388.8127 1396.2694 1435.3186 1445.4647 1456.0226 1458.8360 1460.0870 1464.1429 1473.5360 1475.8039 1477.5178 1481.7490 1488.5329 1492.8243 1588.1144 1630.7327 2145.5343 2929.3999 2933.0800 2940.7266 2947.7558 2955.2708 2969.6668 2986.9478 2990.2821 2991.6178 3002.7336 3010.9211 3020.3336 3028.1062 3047.7577 3049.4290 3052.5258 3078.3538 3085.8582 3094.5943 3097.1300 3111.6665 3141.9776 3167.4984 3430.2311 3541.6724 3582.6317 5.0299 3.0318 3.7809 3.7220 1.9521 3.1217 3.5839 2.1890 1.4015 2.9907 2.1832 3.6773 2.9875 3.1056 2.4235 1.2093 3.2450 2.7314 3.6984 4.1789 3.3024 3.2834 1.1127 4.0998 3.7653 2.9545 3.5795 3.8879 3.4128 4.0281 3.7365 3.6057 4.2105 4.0567 3.6635 3.3526 5.0703 3.5386 4.9351 3.3741 1.2400 1.2621 4.7062 2.9609 5.0402 2.5631 2.4912 1.8299 1.7729 1.9371 1.9153 2.2920 3.0379 1.8157 2.7817 2.6766 1.4409 2.8704 2.4919 2.5941 2.0312 2.7710 1.9703 2.0863 2.6447 2.8931 4.7437 2.4426 2.0582 2.5479 1.6035 1.3389 1.7551 2.1822 2.0180 1.4495 1.4047 1.8356 1.5129 1.4001 1.9197 1.8032 1.5803 1.2927 1.6371 1.7583 1.4821 2.0981 1.5338 1.2957 1.2682 1.3533 1.3710 1.4157 1.4638 1.5935 1.8035 1.4686 1.3402 1.5200 1.4622 5.3551 1.2010 1.1386 2.9637 1.0797 1.1539 1.0615 1.0693 1.0730 1.0560 1.0765 1.0550 1.0878 2.7311 7.1184 6.5154 6.0577 1.0831 1.0344 1.0825 1.0807 1.0650 1.0838 1.0564 1.0514 1.0514 1.0600 1.1024 1.0941 1.0621 1.1017 1.1012 1.1038 1.0967 1.1037 1.0980 1.0990 1.0901 1.0916 1.0939 1.1598 1.0654 1.0659 0.0036 0.0036 0.0087 0.0096 0.0080 0.0151 0.0255 0.0274 0.0195 0.0459 0.0357 0.0676 0.0613 0.0824 0.0722 0.0388 0.1067 0.1012 0.1680 0.2464 0.2015 0.2240 0.0799 0.3011 0.3236 0.2578 0.3495 0.3908 0.3709 0.4831 0.4771 0.4841 0.6168 0.6261 0.6638 0.6311 0.9693 0.7274 1.0275 0.7446 0.2967 0.3269 1.2983 0.8832 1.5413 0.7885 0.8752 0.6636 0.6780 0.7589 0.8282 1.0213 1.3714 0.8371 1.3211 1.3421 0.7376 1.4895 1.3040 1.4394 1.1490 1.6113 1.1907 1.2850 1.6538 1.8480 3.0683 1.6111 1.4004 1.7899 1.1534 0.9798 1.2941 1.6225 1.5524 1.1206 1.0923 1.4447 1.2263 1.1478 1.6213 1.5317 1.3849 1.1550 1.4763 1.6065 1.3891 1.9820 1.4519 1.2488 1.2368 1.3378 1.3644 1.4429 1.5090 1.6594 1.8983 1.5502 1.4376 1.6603 1.6119 6.0856 1.3796 1.3821 3.6484 1.3487 1.4469 1.3333 1.3505 1.3727 1.3550 1.3846 1.3648 1.4201 3.5859 10.5778 10.2084 16.4296 5.4761 5.2433 5.5155 5.5325 5.4803 5.6312 5.5532 5.5392 5.5441 5.6308 5.8881 5.8807 5.7380 6.0292 6.0331 6.0596 6.1233 6.1921 6.1955 6.2113 6.2185 6.3494 6.4665 8.0401 7.8736 8.0610 0.1293 1.5940 0.8002 0.2309 4.1114 1.9459 0.5766 1.1723 4.4849 3.1938 4.6434 5.4208 2.8413 7.7605 22.3964 112.9059 5.5849 1.3371 1.0642 2.6689 1.2586 2.0221 136.5201 4.2417 3.6104 2.3911 8.0544 5.4852 2.7731 0.5355 2.9641 7.7477 2.4705 1.6569 2.7849 8.3741 3.5589 9.4062 0.1616 0.7703 67.8748 57.7491 12.2057 3.2962 0.2190 7.2715 2.4820 22.8074 17.4878 4.1971 14.3846 7.1980 9.2564 9.3021 82.3605 7.8157 3.9296 11.0530 12.5438 9.4535 2.6555 19.0093 7.0386 9.1876 31.3608 30.6049 75.3842 52.7115 9.4064 8.6033 0.8711 9.8827 110.8036 4.4774 6.3947 12.1661 59.8488 13.0259 29.8845 21.7907 0.5766 16.0466 3.6701 6.4642 4.4015 29.4671 6.6961 31.6757 9.4007 1.9488 7.1075 1.1545 2.3345 2.0516 6.9960 20.3158 31.7922 11.8866 11.4983 0.3043 1.9914 9.2768 20.5918 5.2534 4.1682 1.6067 8.2520 6.0379 12.3326 5.8336 16.7860 1.2566 3.7198 21.6650 97.8498 32.7118 58.1335 1.4248 35.1484 68.5680 33.2863 15.2504 28.0829 33.8644 25.7072 51.7855 14.5743 32.4755 66.4622 32.8332 26.8717 4.4335 71.3124 11.8818 26.8902 27.9025 35.7742 27.6931 23.2983 9.0203 4.9447 68.2023 8.4443 37.3322 8 8 8 6 6 6 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 1 1 -0.02 0.00 0.11 0.01 0.01 -0.16 0.02 -0.07 0.24 -0.03 0.01 -0.01 0.01 -0.01 -0.06 0.01 0.02 -0.10 -0.01 0.02 -0.08 0.01 0.00 0.07 -0.01 0.01 -0.04 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