Gaussian 09 GINC-KIMIK2019 CBGUSER 000243046 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.20269999999988 0 1 AuxInfo=1/0/N:14,12,9,15,19,11,17,8,10,7,18,5,16,20,13,6,4,3,2,1/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s3;s5s8;s6s7;s4;s2;s6;s5;s11;s13s15;s13;s16;s17;s1s18s19;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000243046.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243046 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 16 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 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 46 3 5 7 12 4 8 21 6 11 22 9 14 23 10 13 24 10 25 26 9 27 28 29 30 31 32 15 33 34 35 36 37 16 17 38 39 40 16 41 42 18 19 43 20 44 20 45 1.3775 0.9867 1.5633 1.5689 1.5435 1.5343 1.5412 1.5472 1.1178 1.5467 1.54 1.12 1.547 1.5254 1.1178 1.542 1.513 1.1205 1.53 1.1078 1.1058 1.5399 1.1036 1.1011 1.1013 1.1027 1.1068 1.1058 1.5313 1.1115 1.1056 1.0945 1.0996 1.0941 1.4112 1.4026 1.0954 1.0958 1.096 1.5036 1.1099 1.1125 1.401 1.3961 1.0909 1.4002 1.0869 1.401 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 11 2 2 2 9 9 14 4 4 4 10 10 13 2 2 2 10 10 25 3 3 3 9 9 27 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 15 15 33 2 2 2 35 35 36 6 6 16 5 5 5 38 38 39 11 11 11 16 16 41 13 13 15 13 13 19 16 16 20 17 17 20 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 46 5 7 12 7 12 12 4 8 21 8 21 21 6 11 22 11 22 22 9 14 23 14 23 23 10 13 24 13 24 24 10 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 38 39 40 39 40 40 16 41 42 41 42 42 15 18 18 19 43 43 20 44 44 20 45 45 18 19 19 111.9773 101.9579 111.3985 111.3727 111.3044 110.2949 110.2729 116.3025 104.8834 107.5967 112.5674 107.4842 107.627 112.5306 111.1403 107.6213 110.126 107.5161 107.6887 105.3608 115.1669 107.4956 112.7466 108.083 107.6902 111.1346 111.8063 107.3148 109.6907 108.2151 108.5523 112.8415 109.1591 109.7914 109.2896 109.5883 105.9343 106.704 111.014 110.9372 110.3767 111.5976 106.2763 106.8254 110.7412 111.1959 111.5231 110.585 106.039 110.7037 109.8846 110.0121 110.5599 109.8931 105.6705 110.9764 109.4555 110.462 110.2679 109.6688 105.8881 111.3897 110.748 112.0919 107.573 107.4496 107.37 121.9618 118.5384 119.4916 112.4409 111.179 110.9145 107.4417 107.106 107.518 113.8576 109.4116 109.6582 110.0061 108.1346 105.4251 122.0594 119.9711 117.9431 121.5162 119.5744 118.9094 118.8822 121.7618 119.356 117.764 120.7916 121.4444 115.2357 122.3914 122.3727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 46 46 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 7 7 7 2 2 2 8 8 8 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 2 2 2 14 14 14 23 23 23 2 2 2 9 9 9 23 23 23 4 4 4 13 13 13 24 24 24 4 4 10 10 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 33 33 33 34 34 34 6 6 17 17 6 6 16 16 11 11 41 41 42 42 13 13 15 15 13 13 43 43 16 16 44 44 17 17 45 45 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 18 19 4 8 21 4 8 21 4 8 21 9 14 23 9 14 23 9 14 23 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 11 22 6 11 22 6 11 22 9 27 28 9 27 28 9 27 28 10 13 24 10 13 24 10 13 24 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 38 39 40 38 39 40 38 39 40 7 31 32 7 31 32 7 31 32 16 17 16 17 16 17 6 31 32 6 31 32 6 31 32 5 29 30 5 29 30 5 29 30 16 41 42 16 41 42 16 41 42 15 18 15 18 19 43 19 43 13 18 13 18 13 18 20 44 20 44 20 45 20 45 1 19 1 19 1 18 1 18 -179.9679 -0.1328 -161.9009 -36.849 77.5446 -43.0932 81.9587 -163.6477 80.4787 -154.4694 -40.0758 35.1264 160.024 -79.9672 -83.7481 41.1495 161.1584 153.5179 -81.5844 38.4244 49.8166 -71.9066 172.3777 162.8752 41.152 -74.5636 -74.3782 163.8986 48.1829 177.4846 -62.8376 57.0502 65.0304 -175.2917 -55.4039 -58.3058 61.3721 -178.7401 44.4537 -79.5888 162.7251 -76.5903 159.3673 41.6812 165.0683 41.0259 -76.6602 25.1009 -95.2111 146.856 152.4711 32.1591 -85.7739 -89.2714 150.4165 32.4836 -51.3329 -174.2718 66.8017 73.2689 -49.67 -168.5964 -169.6662 67.3949 -51.5316 -172.6508 65.4184 -50.7937 61.9517 -59.979 -176.1912 -55.0057 -176.9364 66.8514 -20.364 -141.9893 100.3827 -146.7612 91.6134 -26.0145 94.3234 -27.3019 -144.9299 -66.0984 54.4192 173.9996 54.8561 175.3738 -65.0458 173.9998 -65.4825 54.0979 58.8633 -63.5438 -179.4831 -176.9888 60.604 -55.3352 -58.7257 178.8672 62.9279 21.295 -159.7463 -102.4605 76.4982 139.4857 -41.5556 -58.9052 63.1071 179.3712 62.7443 -175.2434 -58.9793 178.4201 -59.5677 56.6965 -2.8832 118.2467 -124.0188 117.8373 -121.0329 -3.2983 -124.2194 -3.0896 114.6449 -43.4254 -166.9623 77.8653 78.03 -45.5069 -160.6793 -165.7446 70.7185 -44.4539 -3.4225 178.4868 177.6285 -0.4622 -178.5948 1.3512 0.3903 -179.6637 14.5402 -167.332 137.7538 -44.1184 -107.5945 70.5333 0.1381 -179.921 -178.0303 1.9106 0.0089 179.9972 -179.9374 0.0509 -179.8899 0.2749 0.1678 -179.6674 179.8289 -0.3477 -0.1593 179.6641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13466 LenP2D= 43680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.32D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00268 0.00363 0.00473 0.00578 0.00620 0.00712 0.01009 0.01290 0.01508 0.01575 0.01952 0.01986 0.02064 0.02079 0.02081 0.02095 0.02099 0.02113 0.02364 0.02586 0.03110 0.03368 0.03660 0.03820 0.03873 0.04079 0.04146 0.04401 0.04483 0.04589 0.04725 0.04874 0.04938 0.05006 0.05166 0.05314 0.05336 0.05382 0.05424 0.05475 0.05545 0.05594 0.05622 0.05747 0.06078 0.06417 0.06452 0.07009 0.07189 0.07355 0.07543 0.07920 0.08127 0.08286 0.08351 0.09153 0.09475 0.10320 0.11106 0.11769 0.12260 0.12454 0.14057 0.15581 0.15907 0.15994 0.15999 0.16000 0.16002 0.16011 0.16023 0.16068 0.16087 0.16188 0.16771 0.19378 0.19736 0.22203 0.22503 0.23396 0.23750 0.24693 0.24939 0.25169 0.25584 0.26088 0.27001 0.27422 0.27673 0.27839 0.28191 0.28281 0.28597 0.29151 0.29742 0.29992 0.30689 0.31554 0.31570 0.31687 0.31877 0.32066 0.32343 0.32604 0.32692 0.32937 0.33027 0.33063 0.33085 0.33093 0.33382 0.33445 0.33580 0.33651 0.34079 0.34153 0.34171 0.34272 0.34363 0.34637 0.34828 0.35136 0.35589 0.39602 0.41482 0.44233 0.45502 0.45516 0.47417 0.49435 0.50323 RFO step: Lambda=-2.29269219D-08. 1 2 0.00083759 0.00000032 0.00000054 0.00000052 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 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 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 2.66529 1.86927 2.97100 2.97092 2.94410 2.92597 2.94077 2.96059 2.10106 2.94009 2.92864 2.10438 2.93942 2.91046 2.10285 2.94216 2.89400 2.10074 2.91840 2.09710 2.09355 2.94704 2.09081 2.08891 2.08877 2.09261 2.09284 2.09244 2.91467 2.09013 2.09307 2.09172 2.08553 2.09185 2.69446 2.67834 2.08962 2.09059 2.09043 2.88421 2.09183 2.09894 2.67389 2.66348 2.07387 2.66237 2.07035 2.67496 2.07487 1.92920 1.76633 1.92032 1.97610 1.95057 1.92065 1.92540 2.04756 1.83205 1.86180 1.96252 1.87338 1.87834 1.95926 1.99818 1.85655 1.92184 1.87240 1.84649 1.82922 2.03143 1.84771 1.98293 1.87961 1.88361 1.93788 1.95949 1.88606 1.94398 1.85256 1.87870 1.96821 1.91404 1.91120 1.89001 1.91764 1.85949 1.86082 1.93194 1.92610 1.93266 1.95597 1.85757 1.84362 1.94422 1.91814 1.96438 1.93399 1.86056 1.94096 1.91568 1.90579 1.93318 1.91618 1.84972 1.92374 1.93409 1.91519 1.91112 1.91441 1.86438 1.93185 1.96548 1.93407 1.87050 1.88046 1.87799 2.13753 2.07957 2.06591 1.94303 1.95463 1.93027 1.88391 1.87415 1.87446 1.96709 1.93157 1.89919 1.91491 1.89461 1.85249 2.11429 2.09002 2.07851 2.13168 2.07651 2.07497 2.10881 2.10524 2.06913 2.07262 2.10322 2.10735 2.04252 2.14342 2.09724 3.13666 -0.00754 -2.84210 -0.64903 1.34114 -0.77699 1.41608 -2.87694 1.38643 -2.70369 -0.71352 0.70521 2.91166 -1.27923 -1.33790 0.86855 2.96085 2.79977 -1.27697 0.81533 0.88697 -1.22068 3.02794 2.83478 0.72712 -1.30744 -1.30559 2.86994 0.83537 2.95980 -1.22997 0.87459 0.99749 3.09090 -1.08772 -1.16275 0.93066 3.03523 0.78661 -1.42106 2.82951 -1.34030 2.73522 0.70261 2.88046 0.67279 -1.35982 0.35948 -1.74377 2.48763 2.60463 0.50139 -1.55040 -1.61905 2.56089 0.50910 -0.87350 -3.06248 1.15150 1.37476 -0.81422 -2.88343 -2.90692 1.18729 -0.88192 -2.93833 1.22650 -0.82823 1.11796 -1.00039 -3.05512 -0.89994 -3.01829 1.21017 -0.49409 -2.63216 1.59297 -2.73026 1.41485 -0.64320 1.46774 -0.67033 -2.72838 -1.09515 1.01584 3.10594 1.03224 -3.13995 -1.04985 3.11514 -1.05705 1.03305 1.01331 -1.13204 3.13051 -3.07224 1.06560 -0.95504 -1.03226 3.10557 1.08494 0.30317 -2.85896 -1.88247 1.23859 2.37672 -0.78541 -1.03901 1.09625 3.13307 1.08232 -3.06560 -1.02879 3.10682 -1.04110 0.99572 0.08207 2.20718 -1.99450 2.18485 -1.97322 0.10828 -2.02709 0.09803 2.17954 -0.86222 -3.01386 1.24022 1.26975 -0.88189 -2.91099 -2.97279 1.15876 -0.87034 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0.00010 -0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00011 0.00004 0.00006 0.00004 0.00004 0.00000 -0.00016 0.00023 -0.00010 0.00000 0.00004 0.00009 -0.00001 -0.00007 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00053 0.00053 0.00062 0.00054 0.00054 0.00062 0.00046 0.00046 0.00054 -0.00006 0.00013 0.00014 -0.00022 -0.00002 -0.00001 -0.00014 0.00005 0.00006 -0.00039 -0.00043 -0.00040 -0.00030 -0.00034 -0.00031 -0.00028 -0.00032 -0.00029 -0.00002 0.00001 -0.00006 -0.00006 -0.00002 -0.00009 0.00002 0.00005 -0.00002 -0.00020 -0.00014 -0.00022 -0.00030 -0.00024 -0.00032 -0.00027 -0.00021 -0.00029 -0.00078 -0.00077 -0.00077 -0.00072 -0.00071 -0.00071 -0.00081 -0.00080 -0.00080 -0.00028 -0.00046 -0.00038 -0.00029 -0.00047 -0.00039 -0.00026 -0.00045 -0.00037 0.00019 0.00024 0.00027 0.00020 0.00025 0.00028 0.00023 0.00028 0.00031 -0.00042 -0.00050 -0.00054 -0.00054 -0.00061 -0.00065 -0.00051 -0.00059 -0.00063 -0.00062 -0.00066 -0.00066 -0.00047 -0.00051 -0.00051 -0.00061 -0.00065 -0.00065 0.00033 0.00041 0.00030 0.00032 0.00041 0.00030 0.00033 0.00041 0.00030 0.00002 0.00038 -0.00001 0.00035 0.00001 0.00037 0.00004 0.00003 0.00013 0.00009 0.00009 0.00019 0.00007 0.00007 0.00016 0.00074 0.00078 0.00081 0.00069 0.00074 0.00077 0.00070 0.00075 0.00078 0.00064 0.00089 0.00080 0.00063 0.00088 0.00079 0.00051 0.00076 0.00067 0.00081 0.00060 0.00045 0.00024 -0.00050 -0.00046 -0.00015 -0.00012 -0.00114 -0.00093 -0.00142 -0.00121 -0.00143 -0.00121 -0.00013 -0.00008 -0.00034 -0.00029 -0.00005 0.00001 -0.00008 -0.00003 -0.00005 -0.00007 -0.00010 -0.00012 0.00014 0.00016 0.00009 0.00010 2.66532 1.86929 2.97101 2.97094 2.94420 2.92593 2.94080 2.96063 2.10105 2.93999 2.92854 2.10439 2.93936 2.91047 2.10289 2.94217 2.89390 2.10077 2.91846 2.09706 2.09355 2.94700 2.09082 2.08888 2.08876 2.09259 2.09282 2.09243 2.91469 2.09016 2.09306 2.09169 2.08552 2.09185 2.69445 2.67836 2.08960 2.09056 2.09040 2.88426 2.09184 2.09891 2.67387 2.66343 2.07387 2.66232 2.07036 2.67497 2.07487 1.92911 1.76636 1.92046 1.97598 1.95051 1.92074 1.92533 2.04759 1.83215 1.86177 1.96244 1.87332 1.87839 1.95929 1.99820 1.85654 1.92175 1.87237 1.84656 1.82925 2.03143 1.84769 1.98306 1.87942 1.88362 1.93783 1.95938 1.88613 1.94420 1.85247 1.87865 1.96827 1.91406 1.91115 1.89000 1.91763 1.85948 1.86088 1.93188 1.92610 1.93265 1.95594 1.85760 1.84357 1.94425 1.91813 1.96446 1.93392 1.86058 1.94085 1.91577 1.90573 1.93312 1.91625 1.84979 1.92384 1.93408 1.91525 1.91104 1.91439 1.86433 1.93195 1.96542 1.93404 1.87050 1.88045 1.87798 2.13753 2.07958 2.06590 1.94297 1.95453 1.93031 1.88397 1.87419 1.87450 1.96709 1.93140 1.89941 1.91480 1.89461 1.85253 2.11437 2.09001 2.07843 2.13170 2.07647 2.07500 2.10883 2.10523 2.06912 2.07260 2.10321 2.10737 2.04253 2.14340 2.09725 3.13660 -0.00758 -2.84157 -0.64849 1.34175 -0.77645 1.41662 -2.87632 1.38689 -2.70323 -0.71298 0.70515 2.91179 -1.27909 -1.33812 0.86853 2.96084 2.79962 -1.27692 0.81539 0.88658 -1.22111 3.02753 2.83448 0.72679 -1.30775 -1.30587 2.86962 0.83508 2.95978 -1.22996 0.87453 0.99743 3.09088 -1.08782 -1.16273 0.93072 3.03521 0.78640 -1.42120 2.82929 -1.34060 2.73498 0.70229 2.88019 0.67258 -1.36011 0.35870 -1.74454 2.48686 2.60391 0.50067 -1.55111 -1.61986 2.56008 0.50830 -0.87378 -3.06294 1.15112 1.37447 -0.81469 -2.88382 -2.90718 1.18684 -0.88228 -2.93814 1.22674 -0.82796 1.11816 -1.00014 -3.05484 -0.89971 -3.01801 1.21048 -0.49451 -2.63266 1.59243 -2.73080 1.41424 -0.64386 1.46724 -0.67091 -2.72901 -1.09577 1.01518 3.10528 1.03178 -3.14046 -1.05036 3.11453 -1.05770 1.03240 1.01364 -1.13162 3.13082 -3.07192 1.06600 -0.95474 -1.03193 3.10599 1.08524 0.30319 -2.85858 -1.88248 1.23894 2.37672 -0.78505 -1.03897 1.09629 3.13320 1.08241 -3.06552 -1.02860 3.10689 -1.04104 0.99588 0.08280 2.20797 -1.99369 2.18554 -1.97248 0.10905 -2.02638 0.09879 2.18031 -0.86158 -3.01297 1.24102 1.27038 -0.88101 -2.91021 -2.97228 1.15951 -0.86968 -0.06308 3.10797 3.09854 -0.01360 -3.11424 0.03324 0.00801 -3.12770 0.34371 -2.82714 2.50431 -0.66654 -1.76164 1.35069 0.00876 -3.13673 -3.10399 0.03371 0.00267 -3.13744 3.13839 -0.00172 3.14123 0.00215 0.00346 -3.13562 3.13644 -0.00781 -0.00664 3.13230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004899 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.290390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 46 3 5 7 12 4 8 21 6 11 22 9 14 23 10 13 24 10 25 26 9 27 28 29 30 31 32 15 33 34 35 36 37 16 17 38 39 40 16 41 42 18 19 43 20 44 20 45 1.4104 0.9892 1.5722 1.5721 1.558 1.5484 1.5562 1.5667 1.1118 1.5558 1.5498 1.1136 1.5555 1.5402 1.1128 1.5569 1.5314 1.1117 1.5444 1.1097 1.1079 1.5595 1.1064 1.1054 1.1053 1.1074 1.1075 1.1073 1.5424 1.106 1.1076 1.1069 1.1036 1.107 1.4258 1.4173 1.1058 1.1063 1.1062 1.5263 1.1069 1.1107 1.415 1.4095 1.0974 1.4089 1.0956 1.4155 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 3 3 3 5 5 7 2 2 2 4 4 8 3 3 3 6 6 11 2 2 2 9 9 14 4 4 4 10 10 13 2 2 2 10 10 25 3 3 3 9 9 27 5 5 5 8 8 29 6 6 6 7 7 31 4 4 4 15 15 33 2 2 2 35 35 36 6 6 16 5 5 5 38 38 39 11 11 11 16 16 41 13 13 15 13 13 19 16 16 20 17 17 20 1 1 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 46 5 7 12 7 12 12 4 8 21 8 21 21 6 11 22 11 22 22 9 14 23 14 23 23 10 13 24 13 24 24 10 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 16 17 17 38 39 40 39 40 40 16 41 42 41 42 42 15 18 18 19 43 43 20 44 44 20 45 45 18 19 19 110.5349 101.203 110.0262 113.2222 111.7596 110.0452 110.3175 117.3168 104.9685 106.6731 112.4439 107.3368 107.6212 112.2573 114.4872 106.3726 110.1131 107.2805 105.796 104.8064 116.3923 105.8659 113.6136 107.6937 107.9226 111.0323 112.2703 108.0634 111.3818 106.1439 107.6415 112.77 109.6664 109.5036 108.2896 109.8728 106.5408 106.6169 110.692 110.3572 110.7334 112.0687 106.431 105.6317 111.3956 109.9011 112.5508 110.8096 106.6023 111.2091 109.7604 109.1935 110.763 109.7891 105.9811 110.222 110.8153 109.732 109.4992 109.6874 106.8213 110.6867 112.6135 110.8141 107.1716 107.7423 107.6007 122.4714 119.1504 118.3681 111.3273 111.9923 110.5962 107.9403 107.381 107.3986 112.706 110.6706 108.8153 109.716 108.553 106.1396 121.1396 119.7492 119.0898 122.1364 118.9755 118.8872 120.8258 120.6214 118.5524 118.7523 120.5054 120.7422 117.0278 122.8088 120.1632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 46 46 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 7 7 7 2 2 2 8 8 8 21 21 21 2 2 2 4 4 4 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 6 6 6 22 22 22 2 2 2 14 14 14 23 23 23 2 2 2 9 9 9 23 23 23 4 4 4 13 13 13 24 24 24 4 4 10 10 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 33 33 33 34 34 34 6 6 17 17 6 6 16 16 11 11 41 41 42 42 13 13 15 15 13 13 43 43 16 16 44 44 17 17 45 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 18 19 4 8 21 4 8 21 4 8 21 9 14 23 9 14 23 9 14 23 10 25 26 10 25 26 10 25 26 35 36 37 35 36 37 35 36 37 6 11 22 6 11 22 6 11 22 9 27 28 9 27 28 9 27 28 10 13 24 10 13 24 10 13 24 15 33 34 15 33 34 15 33 34 8 29 30 8 29 30 8 29 30 38 39 40 38 39 40 38 39 40 7 31 32 7 31 32 7 31 32 16 17 16 17 16 17 6 31 32 6 31 32 6 31 32 5 29 30 5 29 30 5 29 30 16 41 42 16 41 42 16 41 42 15 18 15 18 19 43 19 43 13 18 13 18 13 18 20 44 20 44 20 45 20 45 1 19 1 19 1 18 1 179.7172 -0.4318 -162.8402 -37.1866 76.8414 -44.5182 81.1354 -164.8366 79.4364 -154.91 -40.882 40.4053 166.8257 -73.2945 -76.6559 49.7645 169.6443 160.4147 -73.1649 46.7149 50.8197 -69.9401 173.488 162.4207 41.6609 -74.911 -74.8049 164.4353 47.8634 169.5842 -70.4721 50.1105 57.1517 177.0954 -62.322 -66.6205 53.3231 173.9057 45.0692 -81.4208 162.1192 -76.7934 156.7166 40.2566 165.038 38.548 -77.9119 20.5965 -99.9106 142.5308 149.2344 28.7273 -88.8313 -92.7648 146.728 29.1694 -50.0481 -175.4673 65.9759 78.7678 -46.6515 -165.2083 -166.5541 68.0267 -50.5301 -168.3541 70.2734 -47.4542 64.0546 -57.3179 -175.0455 -51.5626 -172.935 69.3374 -28.309 -150.8115 91.2705 -156.4325 81.0651 -36.8529 84.0956 -38.4069 -156.3249 -62.7477 58.2033 177.9572 59.1431 -179.906 -60.152 178.4846 -60.5644 59.1895 58.0585 -64.8609 179.3651 -176.0265 61.0541 -54.7199 -59.1443 177.9363 62.1623 17.3705 -163.8061 -107.8573 70.9661 136.1758 -45.0009 -59.5307 62.8107 179.5117 62.0124 -175.6462 -58.9452 178.0079 -59.6508 57.0503 4.702 126.4624 -114.2763 125.1826 -113.0571 6.2042 -116.1434 5.6169 124.8782 -49.4017 -172.6816 71.0596 72.7512 -50.5287 -166.7876 -170.3283 66.3918 -49.8671 -3.6603 178.0395 177.5075 -0.7926 -178.4041 1.9308 0.4678 -179.1973 19.7586 -161.9302 143.568 -38.1208 -100.853 77.4582 0.5093 -179.7169 -177.8258 1.9481 0.1558 -179.7627 179.8211 -0.0974 179.9825 0.1274 0.2041 -179.651 179.6966 -0.4569 -0.3851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 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7.619465 9.032869 9.097210 9.965110 10.571668 5.935092 5.887670 2.497014 4.339130 0.000000 0.989177 9.155835 8.643350 7.164606 10.555586 6.228847 8.356053 9.283313 10.432567 6.850669 6.971153 9.526675 4.724122 11.413751 5.767217 4.437099 3.933697 3.241401 2.538097 1.986582 9.289508 7.155142 11.187003 6.546085 8.559281 8.906614 8.622027 9.773864 11.407161 10.355853 6.813154 6.478288 7.089784 7.896306 10.216137 8.725408 10.157137 11.027152 11.663552 12.400542 5.866468 6.074297 4.655243 3.560930 2.386744 0.000000 0.8979133 0.1721597 0.1644137 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= 246 246 247 247 247 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13406 LenP2D= 43336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.51D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -813.283868605578 -813.409085268443 -0.125216662866 -813.714557353502 -0.305472085059 -813.722451714779 -0.007894361277 -813.735671190758 -0.013219475979 -813.736907218447 -0.001236027689 -813.736943635336 -0.000036416889 -813.736949838196 -0.000006202860 -813.736955667791 -0.000005829595 -813.736956357335 -0.000000689543 -813.736956284088 0.000000073247 -813.736956587790 -0.000000303703 -813.736956603770 -0.000000015979 -813.736956604392 -0.000000000623 -813.736956604464 -0.000000000071 -813.736956604476 -0.000000000013 -813.736956604 16 8.101020257733e+02 -5.143652661091e+03 1.893614883183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87884226e-01 4.35587835e-01 1.44328852e-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 8 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 0.026663489 -0.000523032 -0.002619350 -0.006895699 -0.006441690 0.001078462 -0.002500594 -0.001610784 0.004082224 -0.000512540 -0.006068192 0.001462108 0.000053257 -0.003305790 -0.000449373 -0.001995666 0.000635654 0.005852747 -0.002838024 0.004803550 0.000120206 0.002377959 -0.001238433 0.006034074 -0.006266152 0.001821487 0.005111369 -0.001444750 0.003615331 -0.001982907 0.001690194 -0.000833373 -0.003453230 0.004943659 0.001872429 -0.003900355 -0.006197919 0.000456367 0.004991137 -0.003524840 -0.000347726 -0.003628255 -0.001573412 -0.013383607 -0.002637173 0.001549929 -0.003635310 -0.001628356 -0.000809044 0.005826211 0.000991018 -0.002924751 0.006826676 0.001131692 -0.003478198 -0.000637278 -0.000143029 0.000476624 -0.004796130 -0.000944285 0.000300297 0.003870757 -0.000734014 -0.000843339 0.000295395 -0.004299425 0.003808261 0.002254543 0.000133392 0.001368059 -0.000933795 -0.006148711 0.001687499 0.001242914 0.001500224 -0.001702422 -0.000118713 -0.000904489 0.002003208 0.000990312 0.000055207 0.001254986 -0.002319995 0.002113082 -0.002804017 -0.000681652 0.001300951 -0.000531598 0.003243864 -0.000785576 0.000621252 0.000171606 0.000098536 0.001005241 0.000595865 0.000819702 0.005300612 -0.002412882 0.004562862 -0.001089341 -0.000653120 0.000977989 -0.004078257 0.004526120 -0.005776992 -0.001421405 -0.000064646 -0.004464546 -0.003472768 -0.006713678 0.002580432 0.003533696 0.004924391 0.002178668 -0.001483984 -0.000275614 -0.007470751 -0.006292194 -0.000000159 0.002169202 0.001087267 0.000689328 0.001383830 -0.001531989 0.000418409 -0.000487189 -0.003034018 0.002907066 0.001336466 0.002831841 -0.003838901 -0.001139617 0.005959434 0.007651491 0.001334449 0.000730156 0.001194735 0.000197592 0.026663489 0.004010435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -813.746309993452 -813.746317181888 -0.000007188436 -813.746317166203 0.000000015685 -813.746317201289 -0.000000035086 -813.746317202000 -0.000000000711 -813.746317202212 -0.000000000212 -813.746317202233 -0.000000000021 -813.746317202 7 8.093570364457e+02 -5.106074071387e+03 1.875238664520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.785096 -9.958417 -9.906110 -9.901026 -9.898516 -9.897987 -9.897341 -9.896376 -9.892154 -9.891821 -9.890487 -9.889939 -9.888003 -9.885128 -9.883834 -9.881728 -9.881344 -9.881114 -9.876060 -9.874087 -0.961437 -0.783487 -0.767091 -0.730363 -0.705104 -0.682908 -0.674146 -0.659169 -0.645829 -0.631265 -0.594622 -0.568990 -0.560276 -0.548280 -0.541154 -0.528499 -0.498766 -0.482694 -0.468886 -0.449533 -0.430678 -0.418754 -0.414623 -0.405060 -0.394186 -0.387504 -0.377863 -0.377159 -0.371456 -0.363637 -0.356864 -0.353898 -0.346033 -0.337113 -0.334402 -0.328870 -0.325923 -0.317787 -0.315143 -0.311125 -0.300264 -0.297807 -0.289729 -0.283869 -0.274852 -0.270171 -0.266414 -0.258831 -0.258623 -0.250252 -0.242169 -0.236205 -0.211304 -0.183456 -0.031871 -0.015633 0.037757 0.071165 0.076964 0.086022 0.092689 0.095662 0.097074 0.103660 0.105794 0.112730 0.125643 0.129864 0.131900 0.135571 0.140416 0.143896 0.149527 0.150791 0.154662 0.157227 0.159713 0.166088 0.167809 0.175032 0.179912 0.181979 0.183153 0.189980 0.194078 0.200074 0.202562 0.211462 0.214455 0.217188 0.223457 0.227298 0.232317 0.236711 0.243169 0.253572 0.254326 0.258811 0.265314 0.275295 0.285888 0.287551 0.291339 0.296652 0.304407 0.307626 0.313473 0.319763 0.325418 0.328122 0.345388 0.350317 0.350980 0.358739 0.360639 0.364114 0.377318 0.380524 0.384569 0.389965 0.399539 0.404982 0.407013 0.413612 0.419100 0.420731 0.427431 0.433055 0.433760 0.441453 0.449045 0.455966 0.465793 0.471475 0.480154 0.489448 0.499845 0.503536 0.514218 0.521334 0.530595 0.535677 0.546768 0.562724 0.570050 0.574105 0.595133 0.600699 0.614184 0.624116 0.634930 0.652267 0.658353 0.681548 0.693280 0.712643 0.715300 0.717240 0.752706 0.766164 0.780424 0.801185 0.818230 0.845611 0.879028 0.882283 0.891421 0.898839 0.919168 0.931305 0.941696 0.952321 0.971796 0.985984 0.989192 0.999717 1.014083 1.025884 1.035519 1.046856 1.057759 1.071142 1.084658 1.088160 1.101737 1.108089 1.112534 1.131005 1.146441 1.162183 1.168515 1.181945 1.186586 1.205264 1.221533 1.228650 1.235640 1.252314 1.265062 1.290077 1.318936 1.329345 1.344845 1.358780 1.392614 1.436529 1.488101 1.500304 1.518140 1.556998 1.585165 1.733422 22.338462 22.486082 22.540592 22.584424 22.594691 22.618345 22.631689 22.636723 22.661896 22.684519 22.686503 22.716140 22.718070 22.721066 22.731544 22.747117 22.750603 22.774597 22.810602 41.527083 29.117052 15.956941 15.954563 15.954495 15.954136 15.959494 15.954063 15.956806 15.956528 15.957645 15.953138 15.958216 15.957463 15.956882 15.956870 15.956785 15.957744 15.957488 15.956578 15.955952 2.581768 1.375867 1.369492 1.415806 1.408233 1.420430 1.532749 1.471183 1.554680 1.456589 1.465100 1.420118 1.422079 1.410537 1.529004 1.316771 1.547113 1.267647 1.308047 1.191125 1.152119 1.315785 0.966929 1.122417 1.242184 1.095058 1.204465 1.071156 1.067062 1.074568 1.073733 1.142312 1.248131 1.344105 1.119718 1.184049 1.249301 1.279126 1.523201 1.210547 1.223097 1.381755 1.519888 1.388091 1.333300 1.359411 1.445242 1.276520 1.371526 1.352469 1.390540 1.392418 1.181450 1.623666 1.366613 1.642838 1.467308 1.088283 1.077385 1.123504 1.107992 1.253455 1.351765 1.293316 1.192557 1.142111 1.090872 1.061175 1.152359 1.153206 1.238774 1.265230 1.178745 1.228324 1.205794 1.297233 1.339752 1.224131 1.390106 1.462003 1.236439 1.173208 1.199769 1.154178 1.178565 1.419695 1.240105 1.258791 1.334154 1.494872 1.454450 1.363737 1.258457 1.515092 1.443805 1.477177 1.218214 1.293299 1.431304 1.291837 1.332774 1.627694 1.501651 1.327413 1.521176 1.483922 1.584763 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13231 0.85944 0.94841 0.89939 1.01300 1.12591 1.31382 0.27886 0.33731 0.53137 1.17440 0.81393 0.72080 0.52483 0.85326 0.84973 0.85440 -0.04334 -0.05246 -0.05335 1.17437 0.81393 0.71708 0.64342 0.86370 0.89467 0.84342 0.02752 0.16225 0.04016 1.17432 0.81400 0.71607 0.63829 0.86654 0.85844 0.89190 0.02513 0.02205 0.08183 1.17437 0.81402 0.72181 0.58364 0.86375 0.88865 0.84848 0.06000 0.06455 0.02446 1.17429 0.81392 0.71516 0.67664 0.86054 0.88325 0.88410 0.01753 0.07216 0.11888 1.17428 0.81411 0.71877 0.68031 0.86497 0.87853 0.91674 0.09112 0.14272 0.21885 1.17431 0.81416 0.72115 0.63828 0.87069 0.89825 0.88258 0.15069 0.18644 0.16076 1.17431 0.81419 0.72277 0.62255 0.87785 0.90461 0.86827 0.15476 0.22961 0.13063 1.17430 0.81408 0.72007 0.66123 0.86601 0.90674 0.88054 0.09727 0.24915 0.15583 1.17427 0.81415 0.71904 0.65332 0.86423 0.89801 0.90074 0.08594 0.21498 0.17497 1.17425 0.81422 0.72335 0.71615 0.91935 0.90384 0.88428 0.25065 0.22464 0.17860 1.17435 0.81379 0.74616 0.46601 0.90087 0.90583 0.78749 -0.12383 -0.19263 0.20356 1.17423 0.81429 0.72253 0.71955 0.90560 0.89506 0.90972 0.22068 0.20217 0.22832 1.17425 0.81413 0.72037 0.67116 0.87802 0.88040 0.91915 0.13044 0.16110 0.23020 1.17440 0.81380 0.75282 0.43927 0.91537 0.90086 0.75990 -0.17399 -0.12293 0.20830 1.17437 0.81400 0.75114 0.54427 0.91694 0.92839 0.77105 0.08284 0.16053 0.25339 1.17429 0.81401 0.74342 0.57373 0.92310 0.91489 0.80655 0.13709 0.20024 0.26094 1.17431 0.81413 0.74091 0.55049 0.91979 0.90205 0.81684 0.12727 0.11095 0.27351 1.17447 0.81400 0.77416 0.32645 0.75218 0.96184 0.81281 -0.01470 -0.07218 0.18648 0.51806 0.27794 0.51657 0.28707 0.51731 0.28050 0.51649 0.27368 0.51590 0.27737 0.51533 0.27543 0.51735 0.26179 0.51691 0.27226 0.51606 0.27454 0.51579 0.27185 0.51534 0.26336 0.51595 0.26828 0.51682 0.26669 0.51467 0.28366 0.51182 0.27579 0.51469 0.26603 0.51129 0.28104 0.51276 0.26131 0.51185 0.27473 0.51084 0.27386 0.51365 0.26191 0.51117 0.26646 0.51734 0.24949 0.51240 0.23210 0.51391 0.26926 0.48597 0.16284 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 O 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 -0.439810 0.357782 -0.180513 -0.088576 -0.043751 -0.216481 -0.500395 -0.497305 -0.499550 -0.525212 -0.499650 -0.789327 0.318399 -0.792156 -0.579226 0.332191 -0.396917 -0.548256 -0.430242 0.284478 0.203997 0.196366 0.202190 0.209827 0.206725 0.209236 0.220859 0.210825 0.209400 0.212360 0.221306 0.215773 0.216493 0.201671 0.212388 0.219283 0.207664 0.225930 0.213421 0.215299 0.224441 0.222363 0.233179 0.255491 0.216836 0.351195 0.00000 -3.96137996e-01 4.36038307e-01 1.47543414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0069 1.1083 0.3750 1.5436 -122.2856 -113.7267 -124.9288 10.6776 1.0446 1.0562 -1.9719 6.5870 -4.6151 10.6776 1.0446 1.0562 67.6901 1.7561 3.8462 47.0252 64.3686 13.0111 7.1457 -3.1578 6.2543 6.1254 -7146.5599 -1115.9433 -793.3971 537.4701 18.0017 65.2801 -2.1425 -23.4630 -22.5137 -1262.3048 -1403.1860 -326.0855 9.6379 -10.8520 0.5107 0 -813.7463172 8.75E-9 1.222E-5 -1.4660609,4.8972655,-3.4312046,7.9385398,0.7765993,0.7852562 C01 [X(C19H26O1)] -0.396138 0.4360383 0.1475434 @ 0.000023802 -0.000005539 -0.000001395 -0.000014106 -0.000034156 -0.000002151 -0.000000881 0.000000091 0.000000027 0.000010485 -0.000002552 -0.000023336 0.000012146 0.000050712 -0.000008087 0.000019440 -0.000012675 0.000000856 -0.000005028 0.000022566 0.000005185 0.000001513 -0.000020033 0.000005225 -0.000024210 -0.000024410 0.000012487 0.000009585 0.000008178 -0.000002962 -0.000006924 0.000022004 0.000021422 -0.000001445 0.000015150 -0.000004015 -0.000026405 -0.000018026 -0.000012275 -0.000019946 0.000001094 -0.000000616 -0.000001189 -0.000031899 0.000004757 -0.000002861 0.000024480 0.000014936 0.000030963 0.000005870 -0.000000122 0.000011303 0.000018791 0.000007488 -0.000009087 0.000009687 0.000007890 -0.000039761 -0.000017244 -0.000001220 0.000005233 -0.000000067 -0.000006216 0.000006748 0.000002183 0.000002246 -0.000000171 -0.000016087 0.000013650 -0.000001331 0.000004515 0.000007012 -0.000001990 -0.000012261 -0.000008090 0.000000911 -0.000000984 0.000001915 0.000001732 -0.000003723 -0.000002006 -0.000000357 0.000000326 -0.000011260 0.000000168 -0.000001869 -0.000003324 0.000006484 -0.000013086 0.000000880 -0.000008598 0.000007590 0.000001912 0.000001637 -0.000003571 0.000011301 0.000005054 0.000003358 -0.000008549 0.000004177 0.000001093 -0.000012583 0.000004947 -0.000008033 0.000002931 -0.000006358 0.000007953 0.000001366 0.000003712 0.000002157 -0.000004106 -0.000000219 -0.000009734 0.000010171 0.000004294 -0.000003242 0.000013082 0.000007192 -0.000003776 -0.000002153 -0.000001675 0.000014043 -0.000018556 0.000012077 0.000002781 -0.000016433 -0.000004495 -0.000001029 0.000000447 -0.000000811 0.000002938 -0.000002831 -0.000006214 0.000000551 0.000001540 0.000000459 0.000015889 0.000003559 244.20269999999988 AuxInfo=1/0/N:14,12,9,15,19,11,17,8,10,7,18,5,16,20,13,6,4,3,2,1/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s3;s5s8;s6s7;s4;s2;s6;s5;s11;s13s15;s13;s16;s17;s1s18s19;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243046 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:14,12,9,15,19,11,17,8,10,7,18,5,16,20,13,6,4,3,2,1/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s3;s5s8;s6s7;s4;s2;s6;s5;s11;s13s15;s13;s16;s17;s1s18s19;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22778.inp" -scrdir="/scratch/" chk=000243046-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243046 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 16 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 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 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 (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| 0.000570 0.000082 0.068243 0.017356 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.000877e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.7320840593 252 584 252 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 244.20269999999988 AuxInfo=1/0/N:14,12,9,15,19,11,17,8,10,7,18,5,16,20,13,6,4,3,2,1/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s3;s5s8;s6s7;s4;s2;s6;s5;s11;s13s15;s13;s16;s17;s1s18s19;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.660620 0.000000 8.074713 1.572184 0.000000 6.558556 2.671896 1.556187 0.000000 10.092462 1.572142 2.429779 3.883570 0.000000 5.784320 3.066439 2.583878 1.555827 4.353170 0.000000 8.000191 1.557952 2.564481 3.019889 2.591300 2.559053 0.000000 8.803600 2.489704 1.566678 2.595723 2.481699 3.277917 3.170555 0.000000 10.013654 2.478105 2.506779 3.845902 1.555474 4.278498 3.136712 1.559509 0.000000 6.485523 2.583535 2.968145 2.565796 3.952619 1.556924 1.544351 3.829241 4.316385 0.000000 6.223431 3.446627 2.612047 1.549772 4.808724 2.545717 3.929969 3.957160 5.109391 3.227242 0.000000 8.958249 1.548355 2.605542 3.406870 2.556904 3.928482 2.549470 3.861424 3.840671 3.210301 3.497002 0.000000 4.253480 4.504038 3.947319 2.563562 5.864881 1.531441 3.918279 4.668099 5.782586 2.551057 2.901572 5.112726 0.000000 11.031307 2.645058 3.871711 5.202771 1.540150 5.369695 3.074328 3.854063 2.590523 4.604671 6.082688 3.259872 6.856135 0.000000 4.936903 4.862457 3.944233 2.536376 6.242545 3.038479 5.060426 5.059059 6.365769 4.001313 1.542379 4.970269 2.571626 7.504176 0.000000 3.715893 5.193133 4.455010 2.923414 6.621222 2.592876 4.924900 5.380822 6.635043 3.581088 2.554556 5.513617 1.425847 7.738456 1.526260 0.000000 3.745436 5.498037 5.115316 3.864222 6.776819 2.543355 4.581123 5.614553 6.600234 3.200703 4.311039 6.192136 1.417316 7.588624 3.854953 2.441762 0.000000 2.404186 6.572883 5.868999 4.331687 8.018511 3.880005 6.193486 6.747184 8.015002 4.752270 3.846035 6.819078 2.457103 9.091896 2.536038 1.414961 2.801487 0.000000 2.481233 6.822449 6.390874 5.024301 8.150984 3.858800 5.930502 6.938220 7.988130 4.483624 5.194096 7.386185 2.473981 8.967507 4.370522 2.845200 1.409453 2.448007 0.000000 1.410412 7.276931 6.700383 5.203216 8.692339 4.374989 6.619736 7.422250 8.608944 5.121747 4.994921 7.649186 2.844575 9.638864 3.841317 2.455617 2.430983 1.408864 1.415528 0.000000 8.637064 2.170479 1.111833 2.165423 2.755007 3.505286 3.487929 2.178364 3.004616 3.894005 2.678512 2.669440 4.706035 4.249124 4.085745 4.932090 5.983577 6.320708 7.177506 7.312115 0.000000 6.537866 3.556651 2.153783 1.113590 4.514527 2.165638 3.932774 2.639883 4.130007 3.496871 2.140433 4.405928 2.845609 5.917586 2.647244 3.059311 4.065461 4.358891 5.123624 5.235174 2.576662 0.000000 10.648311 2.160202 2.708408 4.236740 1.112784 5.018353 3.508307 2.899298 2.170237 4.732153 4.935818 2.630691 6.479740 2.159900 6.433655 7.046663 7.526841 8.455945 8.863692 9.267571 2.562539 4.803291 0.000000 6.215791 3.383843 2.855125 2.174619 4.360379 1.111666 2.741430 2.976460 3.934120 2.149954 3.482895 4.557472 2.147791 5.322122 3.919761 3.368283 2.710549 4.537422 4.081220 4.823666 3.886182 2.407834 5.141665 0.000000 8.283531 2.196005 2.883577 3.395461 2.695463 2.795145 1.109737 2.909472 2.729242 2.166148 4.599485 3.495719 4.182314 3.086757 5.624971 5.356147 4.652600 6.599945 6.047617 6.894027 3.910449 4.077972 3.756227 2.512967 0.000000 8.598059 2.192503 3.524187 4.040057 2.954990 3.519412 1.107861 4.140658 3.795610 2.185310 4.746620 2.691236 4.727210 2.897402 5.885618 5.716015 5.251723 6.907571 6.535102 7.262312 4.316213 5.006465 3.847441 3.741513 1.777331 0.000000 8.222650 3.083242 2.214404 2.653388 3.274016 2.893811 3.248494 1.106410 2.208598 3.653635 4.179061 4.542793 4.176148 4.456304 5.024498 5.056729 4.927918 6.343342 6.244042 6.851759 3.048204 2.524151 3.893902 2.263646 2.741101 4.278298 0.000000 9.242650 3.381769 2.209366 3.092041 3.221268 4.047657 4.242158 1.105405 2.224720 4.802453 4.293258 4.570444 5.287225 4.637214 5.303495 5.807844 6.297793 7.137889 7.544477 7.905542 2.347997 2.801479 3.315597 3.765913 4.012819 5.206611 1.771428 0.000000 10.970301 3.416497 3.321023 4.706832 2.212620 5.294606 4.218890 2.230688 1.105331 5.411570 5.913144 4.611216 6.771784 3.038651 7.175251 7.555052 7.612838 8.936899 8.986672 9.574849 3.540023 4.844134 2.397693 4.917261 3.803373 4.805374 2.929381 2.400821 0.000000 10.036418 2.985460 3.219866 4.328432 2.195083 4.378968 3.094736 2.210283 1.107359 4.302822 5.705163 4.432429 5.851994 2.687616 6.856842 6.889398 6.449948 8.214261 7.850449 8.635330 3.935111 4.617898 3.063607 3.831701 2.345820 3.655561 2.347281 2.990348 1.774108 0.000000 6.366605 2.868416 3.338984 2.847439 4.378921 2.194639 2.196404 4.515783 5.016457 1.107485 2.942890 2.925236 2.807086 5.011996 3.719277 3.462685 3.586188 4.564716 4.672211 5.073967 4.036384 3.884111 4.987800 3.077449 3.095289 2.533803 4.515640 5.411026 6.077528 5.155633 0.000000 6.263694 3.536096 3.994701 3.519429 4.752787 2.187142 2.183795 4.642822 5.023311 1.107274 4.177427 4.164521 2.747975 5.171500 4.698675 3.946793 2.871482 4.895785 4.090496 4.958291 4.970490 4.322517 5.636705 2.482748 2.490908 2.502207 4.276614 5.649047 6.127689 4.787008 1.768566 0.000000 6.374706 3.273921 2.963616 2.200770 4.761779 2.776987 3.638640 4.459221 5.358777 2.900522 1.106049 2.948957 3.146504 5.845446 2.177417 2.907303 4.449079 4.103633 5.321883 5.167829 3.079863 3.075736 4.921079 3.835301 4.508642 4.245378 4.733853 4.967326 6.231336 5.903221 2.275521 3.829481 0.000000 7.095388 3.729196 2.773862 2.188071 4.886303 3.507357 4.574181 4.092911 5.224530 4.149262 1.107603 3.608346 3.964682 6.245010 2.181000 3.498305 5.381157 4.692340 6.234342 5.935813 2.378549 2.530934 4.763561 4.329982 5.243138 5.366572 4.535627 4.197912 5.868967 5.991987 3.847308 5.167313 1.777405 0.000000 9.702553 2.198518 3.557062 4.422439 2.781391 4.729588 2.856259 4.615256 4.254374 3.728035 4.548781 1.106891 5.914696 2.922537 5.977250 6.410997 6.861054 7.670737 8.057744 8.407805 3.673180 5.437871 2.900584 5.285537 3.766237 2.555516 5.277643 5.385107 4.974347 4.708885 3.432366 4.503346 3.889689 4.691690 0.000000 8.133192 2.220240 2.977080 3.255305 3.540133 3.638640 2.777207 4.420014 4.670602 2.883166 2.975471 1.103613 4.561917 4.237126 4.310958 4.815474 5.648385 6.031639 6.725197 6.879936 3.098629 4.325562 3.686812 4.476677 3.847308 2.924802 4.944541 5.133341 5.524483 5.191456 2.254319 3.810019 2.160325 3.251049 1.778897 0.000000 9.514703 2.200188 2.793292 3.716617 2.825849 4.591330 3.517837 4.030556 4.066535 4.145781 3.621055 1.106957 5.740633 3.692403 5.138135 5.949101 6.940753 7.261273 8.100960 8.230769 2.395618 4.573107 2.442000 5.222729 4.359260 3.753234 4.886660 4.499266 4.631451 4.864988 3.837390 5.164627 3.224927 3.385856 1.788109 1.783852 0.000000 10.733098 2.948131 4.195743 5.334556 2.198544 5.183624 2.788692 4.071157 2.857897 4.308179 6.334679 3.759358 6.625090 1.105776 7.646803 7.660969 7.168083 8.958972 8.543811 9.350213 4.808642 6.054813 3.095573 5.012509 2.562029 2.478632 4.410673 4.988753 3.470190 2.522991 4.856525 4.658384 6.077706 6.673176 3.409569 4.572713 4.420417 0.000000 11.256652 2.924558 4.337347 5.595908 2.207277 5.777930 3.383035 4.651804 3.556832 4.818812 6.232751 2.987028 7.192152 1.106293 7.688658 7.981610 7.958839 9.306436 9.290652 9.893405 4.591613 6.433250 2.526144 5.913474 3.694414 2.936205 5.306511 5.427400 4.008996 3.748529 4.998404 5.390607 5.819690 6.364136 2.315502 3.930997 3.412951 1.788923 0.000000 12.021030 3.588496 4.608081 6.035765 2.189620 6.294618 4.110092 4.319123 2.854657 5.644746 6.967852 4.203138 7.807594 1.106209 8.403879 8.690799 8.536324 10.062498 9.931005 10.619651 4.869614 6.636751 2.496183 6.145611 3.965008 3.974287 4.961892 4.934170 2.900058 2.933712 6.095392 6.197778 6.811856 7.032429 3.862071 5.237116 4.445048 1.782485 1.783101 0.000000 4.961809 5.563481 4.787419 3.502897 6.984833 3.985467 5.804129 6.025501 7.268668 4.712904 2.193086 5.387861 3.402291 8.198917 1.106948 2.166733 4.564295 2.698746 4.856368 4.080078 4.786865 3.703688 7.090354 4.941466 6.487704 6.513410 6.074910 6.252468 8.067667 7.804226 4.201964 5.375892 2.467284 2.571763 6.343858 4.593626 5.480961 8.390351 8.258810 9.123279 0.000000 5.228410 5.392090 4.210078 2.857129 6.619224 3.575536 5.717800 5.095660 6.535265 4.781336 2.172016 5.650533 3.151321 7.990187 1.110714 2.154517 4.363373 2.943592 4.815680 4.227259 4.243740 2.518834 6.741782 4.242578 6.146883 6.640172 5.032575 5.122717 7.233910 7.073630 4.664346 5.491251 3.078744 2.439139 6.713319 5.135432 5.688302 8.176239 8.276355 8.804903 1.772730 0.000000 4.638704 5.430046 5.219505 4.211616 6.562958 2.721495 4.302807 5.508563 6.307466 3.119723 4.938334 6.285443 2.172597 7.219641 4.739441 3.435514 1.097444 3.898910 2.164582 3.422783 6.205212 4.455371 7.428827 2.539782 4.169448 4.903135 4.725128 6.288045 7.327501 5.981855 3.750945 2.530580 5.028178 5.999679 6.843887 5.874388 7.124211 6.664797 7.655309 8.130850 5.517953 5.233522 0.000000 2.590181 7.266542 6.495739 4.970906 8.721280 4.775129 7.043972 7.451006 8.768376 5.640423 4.214164 7.364896 3.455540 9.852132 2.743311 2.186698 3.896878 1.095580 3.430584 2.158863 6.791579 4.940228 9.051751 5.490731 7.522144 7.749923 7.137669 7.739741 9.645577 9.062032 5.326091 5.871980 4.487491 4.878419 8.246874 6.530400 7.687564 9.803663 10.015976 10.816173 2.524531 3.000358 4.994259 0.000000 2.751650 7.640401 7.294704 5.997715 8.910988 4.725705 6.607829 7.731496 8.698650 5.216634 6.259938 8.257097 3.465306 9.622003 5.468337 3.943136 2.182485 3.446851 1.097976 2.190486 8.141219 6.086271 9.693743 4.793151 6.623844 7.132188 6.956710 8.371973 9.700545 8.444477 5.472681 4.634894 6.349896 7.311314 8.855871 7.619465 9.032869 9.097209 9.965110 10.571668 5.935092 5.887670 2.497013 4.339130 0.000000 0.989177 9.155836 8.643350 7.164606 10.555586 6.228847 8.356053 9.283313 10.432567 6.850670 6.971154 9.526675 4.724122 11.413751 5.767217 4.437099 3.933697 3.241401 2.538098 1.986582 9.289508 7.155142 11.187003 6.546085 8.559281 8.906614 8.622027 9.773865 11.407162 10.355853 6.813154 6.478288 7.089784 7.896306 10.216138 8.725408 10.157138 11.027152 11.663553 12.400543 5.866467 6.074297 4.655243 3.560929 2.386745 0.000000 C19H26O 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 0 244.20269999999988 AuxInfo=1/0/N:14,12,9,15,19,11,17,8,10,7,18,5,16,20,13,6,4,3,2,1/CRV:5.3,7.3,11.3,13.3,14.3,15.3/rA:46OCCCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s3;s5s8;s6s7;s4;s2;s6;s5;s11;s13s15;s13;s16;s17;s1s18s19;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8979134 0.1721597 0.1644137 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 13406 LenP2D= 43336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.51D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 246 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -813.317240925013 -813.436099878896 -0.118858953883 -813.725014139828 -0.288914260932 -813.731497398229 -0.006483258401 -813.745017002209 -0.013519603980 -813.746237874653 -0.001220872444 -813.746277315999 -0.000039441346 -813.746284461438 -0.000007145438 -813.746345801407 -0.000061339969 -813.746346402248 -0.000000600842 -813.746346402447 -0.000000000198 -813.746346723603 -0.000000321157 -813.746346744222 -0.000000020619 -813.746346744814 -0.000000000593 -813.746346744880 -0.000000000066 -813.746346744860 0.000000000020 -813.746346745 16 8.093568555475e+02 -5.106073789376e+03 1.875238503025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229746. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.32D+02 1.06D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 9.16D+01 2.86D+00. 138 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.96D-01 4.05D-02. 138 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.47D-05 8.90D-04. 63 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 9.05D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.35D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.05D-15 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 621 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.111 2.735 187.228 2.828 -3.421 146.034 401.386 4.315 364.011 11.541 -13.006 250.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5081.300S 2018-01-21T11:56:32.000+01:00 -18.78510 -9.95842 -9.90612 -9.90103 -9.89852 -9.89799 -9.89735 -9.89637 -9.89215 -9.89182 -9.89049 -9.88994 -9.88801 -9.88512 -9.88383 -9.88174 -9.88135 -9.88111 -9.87605 -9.87409 -0.96144 -0.78349 -0.76709 -0.73036 -0.70511 -0.68291 -0.67415 -0.65917 -0.64583 -0.63127 -0.59462 -0.56899 -0.56028 -0.54828 -0.54116 -0.52850 -0.49877 -0.48269 -0.46889 -0.44953 -0.43068 -0.41876 -0.41462 -0.40506 -0.39419 -0.38750 -0.37787 -0.37716 -0.37145 -0.36364 -0.35686 -0.35390 -0.34604 -0.33711 -0.33440 -0.32887 -0.32592 -0.31779 -0.31514 -0.31113 -0.30026 -0.29781 -0.28973 -0.28387 -0.27485 -0.27017 -0.26642 -0.25883 -0.25862 -0.25025 -0.24217 -0.23621 -0.21131 -0.18346 -0.03188 -0.01564 0.03776 0.07116 0.07696 0.08603 0.09268 0.09566 0.09707 0.10366 0.10579 0.11273 0.12564 0.12986 0.13190 0.13557 0.14041 0.14389 0.14952 0.15079 0.15467 0.15723 0.15971 0.16609 0.16780 0.17503 0.17992 0.18198 0.18315 0.18998 0.19408 0.20008 0.20257 0.21146 0.21445 0.21718 0.22346 0.22730 0.23232 0.23671 0.24317 0.25357 0.25432 0.25881 0.26531 0.27529 0.28588 0.28755 0.29134 0.29665 0.30441 0.30763 0.31348 0.31976 0.32542 0.32811 0.34539 0.35031 0.35098 0.35873 0.36063 0.36412 0.37732 0.38052 0.38457 0.38996 0.39953 0.40498 0.40701 0.41361 0.41909 0.42073 0.42743 0.43305 0.43376 0.44145 0.44904 0.45595 0.46578 0.47147 0.48015 0.48946 0.49984 0.50353 0.51422 0.52133 0.53059 0.53568 0.54677 0.56272 0.57005 0.57409 0.59513 0.60069 0.61419 0.62412 0.63492 0.65225 0.65833 0.68153 0.69326 0.71262 0.71529 0.71723 0.75271 0.76615 0.78042 0.80118 0.81823 0.84560 0.87903 0.88228 0.89141 0.89884 0.91916 0.93130 0.94169 0.95233 0.97179 0.98599 0.98919 0.99972 1.01408 1.02589 1.03552 1.04685 1.05775 1.07114 1.08466 1.08816 1.10174 1.10809 1.11253 1.13099 1.14644 1.16218 1.16851 1.18195 1.18658 1.20526 1.22154 1.22865 1.23563 1.25231 1.26505 1.29006 1.31894 1.32935 1.34485 1.35878 1.39262 1.43652 1.48809 1.50031 1.51814 1.55700 1.58516 1.73341 22.33846 22.48608 22.54059 22.58442 22.59469 22.61835 22.63169 22.63672 22.66189 22.68452 22.68650 22.71614 22.71807 22.72106 22.73154 22.74711 22.75060 22.77460 22.81060 41.52708 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 O 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 -0.439800 0.357421 -0.180865 -0.088225 -0.043666 -0.216746 -0.500352 -0.497094 -0.499564 -0.525076 -0.499739 -0.789188 0.318366 -0.792055 -0.579182 0.332172 -0.396986 -0.548183 -0.430233 0.284475 0.204081 0.196334 0.202190 0.209889 0.206762 0.209274 0.220818 0.210802 0.209400 0.212362 0.221295 0.215758 0.216489 0.201674 0.212379 0.219283 0.207664 0.225906 0.213391 0.215269 0.224433 0.222365 0.233196 0.255478 0.216833 0.351194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C C C C C C C C C -0.088606 0.357421 0.023216 0.108108 0.158524 -0.006857 -0.084316 -0.065473 -0.077802 -0.088023 -0.081576 -0.149862 0.318366 -0.137489 -0.132384 0.332172 -0.163790 -0.292705 -0.213400 0.284475 0.00000 3.97822778e-01 -4.41831636e-01 1.23516997e-01 2.65111223e+02 2.73463801e+00 1.87227744e+02 2.82799678e+00 -3.42069116e+00 1.46034460e+02 -21.2486 -8.9143 -8.1048 -0.0006 -0.0005 0.0005 41.5627 67.0350 80.0169 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.1177 67.0125 80.0131 111.7300 152.3103 154.8125 169.8695 208.5703 209.6921 220.9940 227.5210 247.9668 264.2907 273.0681 297.7667 327.2777 337.8726 359.9152 378.6134 405.4682 409.9683 444.5336 447.5076 460.8048 490.9618 514.8065 546.3888 562.2821 589.8573 594.5327 611.8690 653.4186 679.8724 714.5529 719.4145 782.9771 789.9845 803.9169 819.3182 837.6314 856.0750 868.8224 885.2306 899.0947 911.0723 926.1798 928.6723 952.2766 961.3190 977.7003 992.2208 1008.6192 1025.4001 1028.3020 1040.5879 1052.8819 1067.3486 1080.0078 1105.8867 1115.0061 1122.8864 1128.2188 1144.3115 1146.9739 1154.1192 1172.1485 1179.0338 1197.8063 1199.6885 1214.8836 1222.3484 1227.6958 1238.6366 1254.0924 1265.8250 1269.6908 1274.1407 1277.4675 1295.8780 1305.1792 1315.2470 1322.9080 1325.8520 1332.0623 1334.0678 1339.6130 1344.4573 1364.2356 1370.4074 1381.5153 1388.5694 1390.1912 1445.2995 1456.3218 1457.7409 1465.9168 1468.0431 1470.1418 1476.9793 1479.0182 1484.0284 1488.4957 1490.1461 1492.8020 1588.8549 1630.2707 2929.7905 2938.2803 2946.7820 2949.1457 2955.6796 2961.0795 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