Gaussian 09 GINC-KIMIK2109 CBGUSER 000161323 EM64L-G09RevD.01 5-Sep-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 296.2341999999998 0 1 AuxInfo=1/0/N:24,16,11,12,23,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:56OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s23;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15906.inp" -scrdir="/scratch/" chk=000161323.chk nprocshared=8 mem=21GB #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 000161323 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 16 16 12 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 10 14 47 4 5 6 25 7 8 26 11 12 13 27 28 9 29 30 10 14 13 16 15 31 32 33 34 35 36 37 18 17 38 39 40 41 18 19 42 20 43 44 21 45 46 22 48 49 23 50 51 24 52 53 54 55 56 1.4435 1.3692 1.3635 0.9722 1.5425 1.5498 1.5402 1.103 1.5471 1.5136 1.0997 1.5385 1.5388 1.5009 1.0958 1.0951 1.5098 1.0941 1.0977 1.4017 1.4047 1.3434 1.5004 1.3997 1.0961 1.0943 1.0967 1.0943 1.0967 1.0939 1.0869 1.3964 1.3922 1.088 1.0948 1.0951 1.0948 1.3905 1.4909 1.0878 1.5362 1.0978 1.0979 1.5299 1.0975 1.0974 1.5294 1.0966 1.0968 1.5285 1.0968 1.0969 1.5204 1.0962 1.0963 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 14 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 11 3 3 3 13 13 27 4 4 4 9 9 29 4 4 10 7 7 13 1 1 8 5 5 5 31 31 32 5 5 5 34 34 35 6 6 9 2 2 8 10 10 17 9 9 9 39 39 40 15 15 18 14 14 17 17 17 17 20 20 43 19 19 19 21 21 45 20 20 20 22 22 48 21 21 21 23 23 50 22 22 22 24 24 52 23 23 23 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 47 5 6 25 6 25 25 7 8 26 8 26 26 3 11 12 11 12 12 13 27 28 27 28 28 9 29 30 29 30 30 10 14 14 13 16 16 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 9 37 37 8 18 18 17 38 38 39 40 41 40 41 41 18 19 19 17 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 54 55 56 55 56 56 117.2561 110.0028 110.9965 109.8489 106.7975 114.8442 106.5421 107.3848 109.3251 110.235 108.7882 113.8958 107.7326 106.6972 110.1133 104.6416 108.328 110.4451 114.796 107.9955 112.8337 109.3996 111.2703 107.9999 107.8993 107.2313 113.8082 109.825 110.5601 106.1959 108.6588 107.525 120.6054 121.1445 118.2073 121.9419 116.2507 121.8072 124.2157 115.1455 120.6353 110.8105 112.2851 110.778 108.5933 106.1661 107.9704 112.195 110.3664 112.091 105.709 108.2949 107.8929 123.6204 116.4819 119.8934 122.919 115.9584 121.0406 120.2979 119.6236 120.0733 110.2086 112.1837 110.3518 107.7067 108.5418 107.7252 119.7333 120.1013 120.1624 120.0264 120.3725 119.5961 112.2613 109.7517 109.6402 109.7467 109.7365 105.4813 111.8345 109.5577 109.7599 109.5589 109.3393 106.653 111.3206 109.6156 109.4309 109.6632 109.549 107.1684 111.3378 109.6372 109.5164 109.6463 109.4851 107.1226 111.4835 109.8516 109.8898 109.2364 109.0593 107.2183 110.2656 111.0151 110.9897 108.0756 108.0723 108.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 47 47 5 5 5 6 6 6 25 25 25 4 4 4 6 6 6 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 8 8 8 26 26 26 3 3 7 7 26 26 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 27 27 28 28 4 4 29 29 30 30 4 4 14 14 4 4 10 10 7 7 16 16 7 7 7 13 13 13 1 1 8 8 2 2 8 8 10 10 38 38 15 15 19 19 15 15 15 18 18 18 17 17 17 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 20 20 20 48 48 48 49 49 49 21 21 21 50 50 50 51 51 51 22 22 22 52 52 52 53 53 53 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 5 5 10 10 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 11 12 8 15 8 18 7 8 26 7 8 26 7 8 26 1 11 12 1 11 12 1 11 12 13 27 28 13 27 28 13 27 28 9 29 30 9 29 30 9 29 30 10 14 10 14 10 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 37 9 37 9 37 13 16 13 16 13 16 1 15 1 15 2 18 2 18 6 37 6 37 39 40 41 39 40 41 17 38 17 38 17 42 17 42 18 19 18 19 14 42 14 42 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 22 48 49 22 48 49 22 48 49 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 54 55 56 54 55 56 54 55 56 -43.793 -162.4887 82.4923 14.8227 -165.8538 -179.3508 -2.617 -170.5825 -44.6545 72.0155 61.3199 -172.7521 -56.0821 -54.8343 71.0937 -172.2363 59.5321 174.6073 -63.0203 -175.1244 -60.0492 62.3232 -56.3741 58.701 -178.9266 -46.4615 -166.7096 74.9893 -172.401 67.3509 -50.9502 69.3219 -50.9261 -169.2273 -44.5972 -163.488 78.0165 -168.3946 72.7146 -45.7809 73.4672 -45.4235 -163.9191 16.3176 -166.1048 139.6216 -42.8008 -101.6478 75.9298 64.2159 -174.1562 -53.3509 -54.2547 67.3732 -171.8215 179.4675 -58.9047 61.9007 -64.2803 53.3249 173.614 59.2295 176.8347 -62.8762 -177.0843 -59.4791 60.81 14.9084 -164.3342 135.9561 -43.2865 -108.4329 72.3245 13.2933 -166.5824 134.2351 -45.6406 -110.3583 69.7661 -0.1291 -179.4174 -177.7765 2.9352 -3.4085 -179.9808 174.2256 -2.3467 2.3003 -178.4817 -177.8309 1.3871 -58.7859 -178.7925 61.0793 121.3383 1.3316 -118.7966 178.909 -0.263 -1.7412 179.0869 -176.2605 2.9259 0.5395 179.7259 -0.1312 -179.4984 179.037 -0.3301 0.7258 -178.4669 -179.9075 0.8998 89.3709 -32.9646 -148.3859 -89.9935 147.671 32.2497 178.3562 -59.9709 56.8219 -59.3054 62.3674 179.1603 56.1677 177.8405 -65.3666 178.6253 -59.8703 57.3887 56.9532 178.4575 -64.2834 -59.5982 61.9062 179.1652 -178.6425 59.8484 -57.4176 59.8808 -61.6282 -178.8943 -57.475 -178.984 63.75 178.614 -60.1521 57.5776 -59.8822 61.3517 179.0814 57.3708 178.6047 -63.6656 179.9182 -60.3357 60.1926 58.3267 178.0728 -61.3989 -58.562 61.1842 -178.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 17256 LenP2D= 52599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.44D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00244 0.00256 0.00263 0.00306 0.00370 0.00387 0.00408 0.00496 0.00555 0.00596 0.00991 0.01113 0.01233 0.01419 0.01487 0.01655 0.01674 0.01735 0.02070 0.02130 0.02145 0.02175 0.02205 0.02542 0.02720 0.02872 0.03471 0.03473 0.03476 0.03552 0.03770 0.04098 0.04131 0.04240 0.04796 0.04812 0.04823 0.04876 0.04906 0.05036 0.05140 0.05377 0.05431 0.05489 0.05507 0.05541 0.05608 0.05623 0.05636 0.05736 0.05747 0.06611 0.07062 0.07270 0.08365 0.08443 0.08444 0.08468 0.08552 0.09308 0.09403 0.09458 0.09932 0.10586 0.12225 0.12269 0.12282 0.12298 0.12878 0.13474 0.15511 0.15903 0.15993 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16031 0.16060 0.16092 0.16164 0.16274 0.16631 0.16991 0.18326 0.19121 0.21364 0.21883 0.21905 0.21912 0.21984 0.22481 0.22668 0.23162 0.23598 0.24249 0.24804 0.25009 0.25573 0.26318 0.27535 0.27760 0.28416 0.28850 0.28978 0.29447 0.29525 0.29737 0.29936 0.30508 0.30773 0.31551 0.31870 0.32447 0.33442 0.33731 0.33826 0.33912 0.33927 0.33940 0.33965 0.33981 0.34030 0.34036 0.34042 0.34052 0.34066 0.34082 0.34100 0.34109 0.34143 0.34180 0.34222 0.34246 0.34259 0.34264 0.34278 0.34280 0.34330 0.34359 0.34451 0.34655 0.34927 0.35094 0.35138 0.35663 0.36440 0.40357 0.43634 0.45181 0.46659 0.46936 0.47456 0.49050 0.50761 0.53479 0.54914 RFO step: Lambda=-3.99288851D-09. 1 2 0.00028724 0.00000007 0.00000006 0.00000002 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 R54 R55 R56 R57 R58 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 A104 A105 A106 A107 A108 A109 A110 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 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1.93625 1.95406 1.93857 1.88498 1.85787 1.88843 2.06761 2.11021 2.10387 2.09824 2.09502 2.08992 1.96900 1.91589 1.92064 1.89613 1.89539 1.86358 1.97004 1.90148 1.90492 1.91492 1.91429 1.85456 1.97567 1.90861 1.90685 1.90766 1.90747 1.85360 1.97775 1.90880 1.90806 1.90568 1.90583 1.85360 1.97185 1.90517 1.90469 1.91204 1.91201 1.85437 1.94703 1.93686 1.93701 1.88124 1.88131 1.87757 -0.88606 -2.95852 1.26651 0.33077 -2.80785 -3.11164 0.01919 -2.88126 -0.70040 1.39319 1.16053 -2.94180 -0.84820 -0.87009 1.31077 -2.87882 1.07649 3.03756 -1.00488 -3.00985 -1.04878 1.19197 -0.95169 1.00939 -3.03305 -0.82137 -2.93271 1.31572 -3.04350 1.12834 -0.90641 1.20317 -0.90818 -2.94293 -0.87403 -3.00330 1.25922 -3.03332 1.12060 -0.90007 1.15708 -0.97219 -2.99286 0.11101 -3.03471 2.23351 -0.91222 -1.97940 1.15806 1.15564 -3.01737 -0.92883 -0.84478 1.26540 -2.92925 -3.11225 -1.00207 1.08647 -1.05122 1.03994 3.12505 1.01854 3.10970 -1.08838 -3.01360 -0.92243 1.16268 0.21860 -2.90532 2.33939 -0.78453 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0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00014 -0.00015 0.00026 0.00015 -0.00082 -0.00096 0.00002 0.00005 0.00001 0.00002 0.00005 0.00001 0.00002 0.00005 0.00000 0.00000 -0.00007 -0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00007 -0.00001 0.00007 0.00009 0.00011 0.00006 0.00007 0.00010 0.00008 0.00009 0.00011 -0.00007 -0.00005 -0.00004 -0.00010 -0.00008 -0.00007 -0.00009 -0.00006 -0.00005 0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00012 -0.00013 -0.00013 -0.00005 -0.00006 -0.00006 -0.00011 -0.00012 -0.00012 -0.00010 -0.00006 -0.00009 -0.00013 -0.00010 -0.00012 -0.00007 -0.00004 -0.00006 -0.00012 -0.00008 -0.00014 -0.00010 -0.00016 -0.00012 0.00003 -0.00006 0.00001 -0.00007 0.00001 -0.00008 -0.00017 -0.00006 -0.00013 -0.00002 -0.00005 0.00009 -0.00009 0.00005 0.00008 0.00003 0.00017 0.00012 -0.00054 -0.00052 -0.00055 -0.00063 -0.00061 -0.00063 0.00010 0.00012 -0.00001 0.00002 0.00009 0.00006 -0.00006 -0.00009 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00006 0.00002 0.00005 0.00036 0.00034 0.00037 0.00037 0.00035 0.00037 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00027 -0.00027 -0.00027 -0.00028 -0.00028 -0.00028 -0.00027 -0.00027 -0.00027 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 2.85834 2.65535 2.67669 1.86955 2.93751 2.92983 2.92077 2.09988 2.93870 2.88420 2.10067 2.90110 2.91678 2.87200 2.09428 2.10051 2.88029 2.08605 2.09984 2.68866 2.68347 2.57338 2.86559 2.67509 2.08659 2.08580 2.08590 2.08459 2.08598 2.08729 2.07805 2.66748 2.66468 2.06866 2.09495 2.08669 2.09428 2.67915 2.87567 2.07709 2.93744 2.09285 2.09480 2.91898 2.09472 2.09549 2.92054 2.09881 2.09836 2.92154 2.09809 2.09785 2.91795 2.09633 2.09615 2.08941 2.09099 2.09106 2.03104 1.91694 1.96207 1.91319 1.86754 1.99665 1.83933 1.87715 1.87792 1.94452 1.89546 1.98020 1.86156 1.90083 1.86296 1.79872 1.88358 1.96438 1.99552 1.94392 1.94553 1.91854 1.92872 1.90233 1.91711 1.84902 1.95761 1.90918 1.90952 1.91524 1.91822 1.85101 2.11678 2.14498 2.02141 2.12399 2.02538 2.13377 2.13662 2.01230 2.13426 1.93318 1.93485 1.91481 1.89921 1.88914 1.89157 1.94743 1.91455 1.93397 1.88743 1.88952 1.88936 2.16208 2.03781 2.08316 2.04167 2.10193 2.13952 2.10189 2.06664 2.11449 1.93624 1.95406 1.93857 1.88497 1.85786 1.88845 2.06761 2.11022 2.10387 2.09826 2.09500 2.08992 1.96904 1.91587 1.92062 1.89613 1.89539 1.86358 1.97003 1.90149 1.90494 1.91491 1.91429 1.85456 1.97567 1.90861 1.90685 1.90766 1.90747 1.85360 1.97774 1.90880 1.90806 1.90569 1.90584 1.85361 1.97185 1.90516 1.90469 1.91204 1.91202 1.85437 1.94703 1.93686 1.93701 1.88125 1.88132 1.87757 -0.88622 -2.95866 1.26636 0.33103 -2.80769 -3.11246 0.01823 -2.88124 -0.70035 1.39320 1.16055 -2.94175 -0.84819 -0.87007 1.31082 -2.87881 1.07649 3.03749 -1.00488 -3.00985 -1.04885 1.19196 -0.95169 1.00931 -3.03306 -0.82130 -2.93263 1.31582 -3.04344 1.12842 -0.90632 1.20324 -0.90809 -2.94282 -0.87411 -3.00335 1.25918 -3.03342 1.12051 -0.90014 1.15699 -0.97226 -2.99291 0.11101 -3.03475 2.23353 -0.91224 -1.97937 1.15805 1.15552 -3.01750 -0.92896 -0.84483 1.26533 -2.92930 -3.11236 -1.00219 1.08636 -1.05132 1.03988 3.12496 1.01841 3.10960 -1.08850 -3.01367 -0.92247 1.16261 0.21848 -2.90540 2.33925 -0.78463 -1.92530 1.23401 0.29020 -2.84195 2.41599 -0.71617 -1.83813 1.31290 0.08764 -3.05702 -3.05006 0.08847 -0.08433 3.06841 3.05330 -0.07715 0.05506 -3.10468 -3.09656 0.02689 -0.99835 -3.10554 1.06436 2.15273 0.04554 -2.06774 3.09570 -0.02713 -0.04303 3.11733 -3.10998 0.03082 0.02009 -3.12230 -0.01864 -3.10189 3.10366 0.02041 0.02982 -3.11098 3.11329 -0.02751 1.59573 -0.52159 -2.56770 -1.48631 2.67955 0.63344 -3.13718 -1.00546 1.01262 -1.00869 1.12303 3.14110 1.01201 -3.13945 -1.12137 3.14154 -1.01026 1.01168 1.01738 -3.13442 -1.11248 -1.01351 1.11787 3.13981 -3.13807 1.01471 -1.00801 1.01320 -1.11720 -3.13993 -1.00855 -3.13895 1.12151 3.14041 -1.01087 1.00887 -1.01064 1.12127 3.14100 1.00911 3.14102 -1.12243 3.14005 -1.04503 1.04175 1.01200 3.11010 -1.08630 -1.01571 1.08239 -3.11401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000002 0.001598 0.000287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126396e-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 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 10 14 47 4 5 6 25 7 8 26 11 12 13 27 28 9 29 30 10 14 13 16 15 31 32 33 34 35 36 37 18 17 38 39 40 41 18 19 42 20 43 44 21 45 46 22 48 49 23 50 51 24 52 53 54 55 56 1.5125 1.4052 1.4165 0.9893 1.5545 1.5504 1.5456 1.1112 1.5551 1.5262 1.1116 1.5352 1.5435 1.5198 1.1082 1.1115 1.5242 1.1039 1.1112 1.4228 1.42 1.3618 1.5164 1.4156 1.1042 1.1038 1.1038 1.1031 1.1038 1.1045 1.0997 1.4116 1.4101 1.0947 1.1086 1.1042 1.1082 1.4178 1.5217 1.0991 1.5544 1.1075 1.1085 1.5447 1.1085 1.1089 1.5455 1.1106 1.1104 1.546 1.1103 1.1101 1.5441 1.1093 1.1092 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 5 14 4 4 4 5 5 6 3 3 3 7 7 8 1 1 1 3 3 11 3 3 3 13 13 27 4 4 4 9 9 29 4 4 10 7 7 13 1 1 8 5 5 5 31 31 32 5 5 5 34 34 35 6 6 9 2 2 8 10 10 17 9 9 9 39 39 40 15 15 18 14 14 17 17 17 17 20 20 43 19 19 19 21 21 45 20 20 20 22 22 48 21 21 21 23 23 50 22 22 22 24 24 52 23 23 23 54 54 55 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 47 5 6 25 6 25 25 7 8 26 8 26 26 3 11 12 11 12 12 13 27 28 27 28 28 9 29 30 29 30 30 10 14 14 13 16 16 8 15 15 31 32 33 32 33 33 34 35 36 35 36 36 9 37 37 8 18 18 17 38 38 39 40 41 40 41 41 18 19 19 17 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 54 55 56 55 56 56 116.3712 109.8304 112.4174 109.618 107.0022 114.4003 105.3868 107.5524 107.5974 111.4117 108.6026 113.4562 106.6583 108.9113 106.7423 103.0614 107.9199 112.5496 114.3338 111.3775 111.4695 109.9253 110.5061 108.9957 109.842 105.9419 112.1632 109.388 109.4074 109.7355 109.9044 106.0559 121.2831 122.899 115.8175 121.6961 116.0459 122.2557 122.4198 115.2958 122.2843 110.7644 110.8598 109.7101 108.8159 108.2384 108.3785 111.5777 109.6952 110.8095 108.1414 108.2622 108.2532 123.8789 116.7579 119.3556 116.9795 120.4305 122.5871 120.4294 118.4101 121.1515 110.9387 111.9595 111.0717 108.0016 106.4481 108.1993 118.4655 120.9063 120.5428 120.2205 120.0359 119.7436 112.8154 109.7726 110.0448 108.6401 108.5981 106.7753 112.8751 108.9467 109.1439 109.7166 109.6808 106.2585 113.1973 109.3556 109.2546 109.3007 109.2901 106.2034 113.3168 109.3659 109.324 109.1876 109.1961 106.2037 112.9787 109.1581 109.1305 109.5516 109.5504 106.2474 111.5568 110.9741 110.9828 107.7871 107.7912 107.5767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 47 47 5 5 5 6 6 6 25 25 25 4 4 4 6 6 6 25 25 25 4 4 4 5 5 5 25 25 25 3 3 3 8 8 8 26 26 26 3 3 7 7 26 26 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 11 11 11 3 3 27 27 28 28 4 4 29 29 30 30 4 4 14 14 4 4 10 10 7 7 16 16 7 7 7 13 13 13 1 1 8 8 2 2 8 8 10 10 38 38 15 15 19 19 15 15 15 18 18 18 17 17 17 43 43 43 44 44 44 19 19 19 45 45 45 46 46 46 20 20 20 48 48 48 49 49 49 21 21 21 50 50 50 51 51 51 22 22 22 52 52 52 53 53 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 5 5 10 10 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 11 12 8 15 8 18 7 8 26 7 8 26 7 8 26 1 11 12 1 11 12 1 11 12 13 27 28 13 27 28 13 27 28 9 29 30 9 29 30 9 29 30 10 14 10 14 10 14 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 37 9 37 9 37 13 16 13 16 13 16 1 15 1 15 2 18 2 18 6 37 6 37 39 40 41 39 40 41 17 38 17 38 17 42 17 42 18 19 18 19 14 42 14 42 20 43 44 20 43 44 21 45 46 21 45 46 21 45 46 22 48 49 22 48 49 22 48 49 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 54 55 56 54 55 56 54 55 -50.7676 -169.5107 72.5657 18.9519 -160.8777 -178.2841 1.0997 -165.0841 -40.1302 79.8241 66.4932 -168.5528 -48.5985 -49.8523 75.1016 -164.9441 61.6782 174.0394 -57.5753 -172.4519 -60.0907 68.2946 -54.5276 57.8336 -173.7811 -47.061 -168.0322 75.385 -174.3797 64.6491 -51.9337 68.9363 -52.0348 -168.6176 -50.0783 -172.0764 72.1481 -173.7965 64.2054 -51.5701 66.2956 -55.7025 -171.478 6.3602 -173.8764 127.9705 -52.2661 -113.4115 66.352 66.2132 -172.8824 -53.2178 -48.4025 72.5019 -167.8335 -178.3186 -57.4142 62.2504 -60.2304 59.5843 179.0523 58.3579 178.1726 -62.3593 -172.6663 -52.8516 66.6164 12.5248 -166.4627 134.0374 -44.9501 -110.3023 70.7102 16.6259 -162.8286 138.4256 -41.029 -105.3174 75.2281 5.0315 -175.1507 -174.7479 5.0699 -4.8292 175.8014 174.9462 -4.4232 3.1503 -177.8869 -177.4292 1.5336 -57.1703 -177.9048 61.0148 123.3785 2.6441 -118.4364 177.3648 -1.5613 -2.4651 178.6088 -178.1938 1.7624 1.1545 -178.8893 -1.0681 -177.7261 177.8282 1.1702 1.7067 -178.2496 178.3773 -1.579 91.408 -29.9044 -147.1391 -85.1806 153.507 36.2722 -179.7429 -57.6039 58.0227 -57.79 64.349 179.9756 57.9881 -179.8729 -64.2463 180.0129 -57.8679 57.9807 58.3075 -179.5733 -63.7248 -58.0545 64.0646 179.9132 -179.7844 58.1526 -57.741 58.0658 -63.9972 -179.8908 -57.772 -179.835 64.2714 179.9418 -57.9088 57.8139 -57.8958 64.2536 179.9762 57.8271 179.9765 -64.3009 179.9147 -59.873 59.6912 57.9861 178.1984 -62.2373 -58.1931 62.0192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 296.2341999999998 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0.10962 0.06368 0.18209 -0.14412 0.07156 0.08397 -0.13001 0.14751 0.00776 -0.06349 0.03741 0.00063 -0.00483 0.00314 0.00545 -0.00165 0.01420 0.00188 -0.00676 0.00856 0.00130 -0.00056 0.00695 0.00495 0.00100 0.00192 0.00177 -0.00029 0.00246 -0.00009 -0.00112 -0.00073 -0.00008 0.00070 -0.00013 -0.00057 -0.00027 0.00016 -0.00001 0.00002 0.00007 0.00006 0.00006 0.00002 0.00012 0.00000 0.00010 0.00004 0.00003 0.00009 0.00005 0.00034 0.00018 0.00016 0.00003 -0.00043 0.00001 0.00002 0.00003 0.00000 0.00002 0.00370 -0.00002 -0.00045 -0.00088 0.00014 -0.00053 -0.00048 0.00221 -0.00542 0.00181 -0.00649 -0.00309 0.00903 -0.00295 -0.00159 0.01319 -0.00183 -0.00872 0.01176 -0.00148 -0.01774 0.02320 -0.00451 0.00072 -0.00021 0.00334 0.00251 -0.01963 -0.02447 -0.00628 -0.02080 0.04053 0.01084 0.02044 0.03057 0.00032 0.02148 0.00236 -0.03725 0.00703 -0.04333 -0.03872 -0.01038 -0.03959 0.03344 -0.04370 -0.01964 0.00763 -0.04030 -0.00379 0.01709 -0.00544 0.06734 0.08511 -0.01996 0.04319 0.06154 0.09700 -0.02747 -0.06213 -0.01481 -0.00328 -0.00287 -0.00560 -0.00028 0.00135 0.00086 -0.00566 0.00168 -0.00069 -0.00559 -0.00703 0.07364 -0.45347 -0.32654 0.33558 -0.24986 -0.12980 -0.08062 -0.15831 0.28045 0.26657 -0.02664 -0.12281 0.09964 -0.13342 -0.09255 0.07672 0.05665 0.22201 0.13826 0.15556 -0.09248 0.36870 -0.52740 0.10463 -0.17618 1.12212 -0.29487 0.79712 -0.67129 -0.77561 -0.06896 0.34593 -0.15345 -0.21847 0.48210 -0.50859 -0.24501 -0.06445 0.13221 -0.43009 -0.60737 0.41274 0.14179 -0.63683 -0.10968 -0.12560 0.03038 0.09221 -0.00253 -0.11893 0.01935 -0.22829 -0.04435 0.50732 -0.07381 0.09163 0.09014 0.04698 0.11180 0.11935 0.04516 -0.02827 0.11317 -0.05246 -0.29026 -0.08214 0.02467 0.13544 -0.16479 -0.17049 0.04268 -0.24820 0.02284 -0.07212 0.02133 0.17627 -0.03321 0.06602 -0.01853 0.02950 0.00002 0.19298 0.09110 0.38075 0.34819 -0.30010 -0.15766 0.21431 0.18135 0.26970 0.15740 0.00921 0.06399 -0.01242 -0.33404 -0.45991 -0.56504 0.56253 0.14238 0.07003 0.08902 0.04213 0.18842 0.08539 0.19386 0.09490 -0.15308 0.35452 0.00241 0.13713 0.00756 -0.03503 -0.23186 0.00358 0.06576 0.10761 -0.14810 -0.09516 0.00761 -0.03409 -0.03319 0.11468 0.07869 -0.18960 -0.05637 -0.64675 -0.02659 0.16220 0.25277 0.07648 -1.08702 -0.05327 0.01276 -0.11359 -0.10067 0.76102 -0.20502 -0.28002 -0.33435 0.46950 -0.11419 0.04331 -0.26296 -0.45580 0.13280 -0.37428 -0.27975 -0.18924 0.37092 -0.15708 1.57517 -1.01604 0.22042 0.15043 -0.02990 -0.65034 0.07710 0.28291 0.07480 0.01257 0.52927 -0.13815 0.30964 -0.03539 -0.00649 -0.03832 0.02224 0.01487 0.02567 -0.02195 0.40277 0.17515 -0.20395 -0.10153 0.07728 -0.26153 -0.07189 0.07169 -0.16421 -0.00234 0.04073 -0.03566 -0.00681 0.01313 -0.02908 -0.01668 0.00520 -0.05695 -0.00900 0.04179 -0.07747 -0.01357 0.00618 -0.08421 -0.06269 -0.01381 -0.03200 -0.03739 0.03073 -0.01329 -0.00737 0.00423 0.00257 -0.00095 -0.00128 0.00056 0.00194 0.00144 -0.00214 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.4837 -1.0636 0.6753 1.3495 -140.2034 -136.3127 -149.6244 -6.5016 -2.0937 0.9428 1.8434 5.7341 -7.5775 -6.5016 -2.0937 0.9428 -80.4430 -40.7470 -11.4984 -13.4544 6.2048 -16.0837 -17.4410 -0.5013 4.8002 -10.3519 -16041.1134 -2276.8139 -677.0551 -81.2405 -175.4774 -51.6416 -26.1682 -32.0861 -20.3376 -2989.8727 -2829.6558 -517.3986 -15.4609 -11.5209 -9.2484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,16,11,12,23,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:56OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s23;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968827 0.0845480 0.0762813 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 21736 NPrTT= 108480 LenC2= 17124 LenP2D= 52115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.02850849964 -1006.22467417881 -0.196165679173 -1006.59631879370 -0.371644614889 -1006.59977590201 -0.003457108311 -1006.61152674569 -0.011750843677 -1006.61245327129 -0.000926525604 -1006.61247553999 -0.000022268696 -1006.61248037992 -0.000004839937 -1006.61274423106 -0.000263851140 -1006.61274478580 -0.000000554739 -1006.61274488286 -0.000000097057 -1006.61274529862 -0.000000415759 -1006.61274530742 -0.000000008797 -1006.61274530786 -0.000000000447 -1006.61274530806 -0.000000000198 -1006.61274530812 -0.000000000055 -1006.61274531 16 1.002724979675e+03 -6.479302791196e+03 2.401307984093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90297775e-01 -4.18452166e-01 2.65671695e-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 51 52 53 54 55 56 8 8 6 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 1 1 1 1 1 1 0.006423444 0.011906489 -0.012885846 -0.035653571 -0.015669402 0.016344254 0.000661498 -0.003994794 0.005271080 -0.002643084 -0.001866760 -0.002895998 -0.030349587 0.019715261 0.010972669 0.003321202 0.002662301 -0.003690058 -0.004667283 0.001516995 0.005222260 -0.019709755 -0.010840737 0.008071114 0.001142830 -0.002429599 -0.002288066 0.016726245 -0.010102391 -0.003896233 0.002850198 0.000747820 -0.005666227 0.004681480 -0.004495886 0.003680796 -0.001970398 0.006977598 -0.000041419 0.024763375 0.015388377 -0.008199742 0.003691092 0.007860663 -0.002574800 -0.001734258 0.001544621 0.000841338 0.004160211 0.002298070 -0.008325994 0.002777097 -0.000211750 -0.001188683 0.005288922 -0.000457677 -0.002875296 0.002904380 -0.002091449 -0.006573991 -0.004593990 0.002961643 0.008261110 0.002773811 -0.002696157 -0.010115466 -0.000820479 0.001611415 0.005492063 0.006950520 0.000002372 -0.000001810 0.000089219 0.000547820 -0.005450599 -0.004622193 0.000028729 0.008056547 -0.003280876 0.007210142 -0.001880019 0.002097724 0.006430816 0.008332788 0.006930748 -0.005608908 -0.000086378 0.004312198 -0.002791262 -0.006545055 -0.002571892 -0.002777192 -0.005538538 -0.004131640 -0.000018342 0.003578694 0.004646986 0.003035260 0.002514534 0.001433159 -0.006982027 0.003252522 0.001861966 0.005260480 -0.002785805 -0.005663242 0.000878935 0.002168574 -0.008337137 0.000410124 0.001459701 0.000221294 0.004614392 -0.001683754 0.001348143 -0.006680973 -0.006126118 -0.005695352 0.001828328 0.000555442 0.002257222 -0.008025545 0.003671345 0.003861370 -0.007102811 0.000385834 0.002507538 0.005459172 -0.003420180 0.003316111 -0.006629031 -0.000567776 -0.002184707 0.005987124 0.002183252 -0.002237097 -0.004131859 0.005331747 0.008407349 -0.011064298 0.000867863 0.001858452 -0.007236973 -0.003268401 0.001589467 0.004204796 -0.006613091 -0.001028821 -0.004210997 0.006620577 -0.001644880 0.006976913 0.003136717 0.000721247 -0.007078006 -0.003856131 -0.000181766 0.003563680 -0.007172311 0.008309967 0.000538189 0.000384345 -0.000886862 0.006620940 0.003093972 -0.000277595 -0.003594640 0.006462645 0.035653571 0.007050438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.63164559971 -1006.63165555681 -0.000009957100 -1006.63165543088 0.000000125939 -1006.63165559392 -0.000000163049 -1006.63165559587 -0.000000001948 -1006.63165559713 -0.000000001261 -1006.63165559718 -0.000000000046 -1006.63165559715 0.000000000025 -1006.63165560 8 1.001290036864e+03 -6.430313975002e+03 2.377748469565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134306. IVT= 300166 IEndB= 300166 NGot= 2818572288 MDV= 1743624143 LenX= 1743624143 LenY= 1743531286 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= 46360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V -18.787991 -18.770500 -9.959225 -9.958708 -9.949799 -9.907096 -9.901812 -9.900821 -9.898033 -9.895895 -9.893295 -9.892166 -9.891915 -9.887005 -9.886040 -9.885235 -9.883939 -9.883461 -9.882588 -9.882097 -9.881335 -9.881142 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1.013895 1.019392 1.021935 1.036574 1.048106 1.057245 1.068722 1.080816 1.083291 1.086519 1.088344 1.095451 1.099362 1.107666 1.112353 1.123970 1.134032 1.148429 1.156226 1.159503 1.166601 1.174070 1.176869 1.192989 1.201622 1.226503 1.234633 1.248604 1.260322 1.279102 1.283428 1.299258 1.313411 1.322932 1.359880 1.376371 1.400575 1.426973 1.473223 1.492694 1.522253 1.583825 1.737067 1.865911 22.357489 22.459280 22.507934 22.537350 22.569034 22.595854 22.606833 22.618401 22.634989 22.641001 22.653274 22.666004 22.670444 22.675151 22.688783 22.689941 22.703515 22.725503 22.734816 22.760367 22.765366 22.817226 41.529601 41.614108 29.116905 29.115743 15.955413 15.960466 15.954652 15.955455 15.957184 15.952852 15.956704 15.956921 15.956618 15.953157 15.956773 15.958074 15.958959 15.958155 15.958254 15.952922 15.955837 15.955259 15.955121 15.955677 15.956127 15.957741 2.571087 2.461670 1.560130 1.394949 1.392258 1.474779 1.469102 1.415259 1.478767 1.553092 1.656282 1.448142 1.403984 1.429972 1.470733 1.545856 1.599385 1.495785 1.554166 1.417432 1.174205 1.563102 1.392593 1.092479 1.209958 1.518970 1.214023 0.974898 1.138754 1.139613 1.090224 1.125414 1.076697 1.049664 1.169659 1.161165 1.112169 1.170295 1.194024 1.142908 1.257153 1.390678 1.236304 1.228774 1.196925 1.328463 1.328758 1.369067 1.348241 1.264724 1.410065 1.398581 1.405165 1.385584 1.697821 1.239107 1.110305 1.263035 1.012935 1.438798 1.587881 1.707476 1.794541 1.185714 1.539378 1.744934 1.583102 1.681981 1.381136 1.501713 2.186171 1.284516 1.105174 1.021744 1.110039 1.383725 1.159667 1.124763 1.274531 1.086327 1.093895 1.221002 1.108471 1.053860 1.254692 1.173436 1.250141 1.120683 1.116239 1.110442 0.943336 1.231112 1.276993 1.408261 1.115455 1.119829 1.246236 1.339954 1.238536 1.428281 1.310062 1.121736 1.264202 1.366602 1.121765 1.280011 1.165292 1.217223 1.330266 1.404209 1.417924 1.473742 1.433391 1.346385 1.473880 1.516271 1.719772 1.760717 1.472407 1.383483 1.484958 1.478916 1.495158 1.541104 1.526864 1.283286 1.432076 1.608999 1.413401 1.439045 1.505793 1.203589 1.422000 1.507447 1.474716 1.331484 1.292254 1.713902 1.556121 1.644575 1.621051 1.834002 1.727513 1.783891 2.004188 1.949380 1.980558 1.768564 1.801978 1.858244 2.333453 2.287950 2.142948 2.178513 1.970733 1.952099 2.226825 1.938636 1.923667 2.220595 1.981115 2.067587 1.939729 1.859307 1.776204 2.583041 2.026502 1.943120 1.951359 2.115672 2.025647 2.053567 2.037008 1.995673 2.156038 1.963057 2.152559 2.243815 2.331054 2.096871 2.484208 2.206943 2.844188 2.406805 2.383356 2.207524 2.140244 1.955924 1.964898 1.996351 2.299101 2.234463 2.433570 2.411037 2.443411 2.521391 3.064544 2.692014 2.939101 2.775922 2.837380 3.044741 2.932223 2.886603 2.948605 2.905151 2.894377 3.015553 2.970682 3.035814 2.521983 3.015601 2.919004 2.955676 2.974560 2.965347 2.929772 2.817231 2.754437 2.655939 2.701338 2.582834 2.710085 2.639739 2.762878 2.673571 2.790267 2.768261 2.736023 2.689454 2.680901 2.776739 2.728844 2.924248 2.595491 2.873201 2.607335 2.686942 2.713073 2.885719 2.796971 2.687183 2.673897 2.997029 2.864794 2.815432 2.903335 2.967032 2.884132 2.908669 2.994764 2.959604 2.891914 3.149908 5.092035 5.473102 57.408452 57.409306 57.416310 57.416696 57.416013 57.411265 57.408726 57.408101 57.400354 57.392782 57.400377 57.391636 57.390083 57.396940 57.384197 57.373760 57.395862 57.397068 57.398296 57.388360 57.392441 57.385382 105.845360 105.839868 1.001290036864D+03 PT8712.800S Tue Sep 5 12:28:29 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13225 0.85937 0.93858 0.91350 1.10095 1.11465 1.25093 0.25372 0.27860 0.41343 1.13219 0.85954 0.94149 0.88520 1.20335 1.01855 1.27322 0.41043 0.22669 0.49327 1.17427 0.81403 0.71680 0.60953 0.86532 0.86397 0.91011 0.02778 0.01766 0.13204 1.17424 0.81394 0.71776 0.59256 0.85998 0.87631 0.91477 0.03750 0.06028 0.14388 1.17445 0.81385 0.74358 0.48194 0.74875 0.91000 0.85649 -0.02201 -0.00796 -0.04358 1.17421 0.81410 0.72429 0.65504 0.87699 0.90513 0.91807 0.10865 0.16018 0.20120 1.17422 0.81403 0.72233 0.67545 0.86951 0.90364 0.92445 0.05196 0.18131 0.25264 1.17418 0.81383 0.73767 0.40388 0.90361 0.89379 0.86071 -0.00197 -0.07249 0.20514 1.17441 0.81400 0.75334 0.36028 0.89187 0.91687 0.76397 -0.17667 -0.10020 0.17099 1.17434 0.81372 0.76972 0.30540 0.92601 0.81373 0.83780 -0.03718 0.04830 0.16520 1.17420 0.81420 0.72567 0.70889 0.92407 0.88885 0.91744 0.21982 0.18622 0.22775 1.17419 0.81422 0.72481 0.69682 0.92878 0.93054 0.87533 0.23445 0.24511 0.15041 1.17436 0.81404 0.74268 0.54401 0.91752 0.90371 0.79762 0.16833 0.10563 0.26802 1.17434 0.81375 0.76925 0.32878 0.93294 0.82646 0.81203 -0.04752 -0.02252 0.15683 1.17423 0.81397 0.73919 0.57084 0.90171 0.92978 0.84156 0.22076 0.20388 0.27148 1.17417 0.81426 0.72561 0.72705 0.91608 0.90632 0.92548 0.21769 0.20342 0.23431 1.17435 0.81387 0.75874 0.34784 0.90998 0.91874 0.78046 -0.15920 -0.31804 0.11411 1.17420 0.81396 0.73433 0.58047 0.90208 0.91970 0.86272 0.18548 0.27646 0.30445 1.17420 0.81411 0.72223 0.68281 0.87676 0.93330 0.89323 0.08551 0.25382 0.16232 1.17428 0.81417 0.72727 0.60398 0.86440 0.92310 0.88048 0.05958 0.22413 0.12988 1.17426 0.81420 0.72527 0.60202 0.86996 0.91731 0.88753 0.04982 0.20021 0.13081 1.17427 0.81421 0.72628 0.59745 0.87004 0.91793 0.88480 0.04676 0.19836 0.13685 1.17426 0.81426 0.72630 0.58749 0.86717 0.91921 0.88856 0.06784 0.19712 0.12713 1.17422 0.81433 0.72675 0.66868 0.90743 0.91905 0.89612 0.19634 0.22569 0.17459 0.51677 0.22730 0.51829 0.22023 0.51910 0.25747 0.51774 0.25831 0.51300 0.22980 0.51514 0.25898 0.51394 0.25547 0.51547 0.26334 0.51227 0.25505 0.51600 0.24059 0.51176 0.25244 0.51461 0.26526 0.52225 0.26136 0.51643 0.22129 0.51355 0.26384 0.51498 0.25701 0.51357 0.26298 0.52004 0.25858 0.51799 0.26711 0.51860 0.27564 0.51845 0.26332 0.51903 0.26808 0.49090 0.14893 0.51951 0.28303 0.51918 0.28265 0.51906 0.28502 0.51884 0.28519 0.51968 0.27941 0.51957 0.27900 0.51637 0.26632 0.51571 0.27200 0.51576 0.27274 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 51 52 53 54 55 56 O O C 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 H H H H H H -0.255981 -0.443923 -0.131494 -0.191210 0.344492 -0.537873 -0.569541 0.081656 0.431139 0.182968 -0.787116 -0.774658 -0.435922 0.255658 -0.667411 -0.844396 0.659149 -0.753866 -0.598272 -0.401288 -0.371397 -0.366945 -0.369322 -0.703198 0.255933 0.261485 0.223425 0.223948 0.257206 0.225887 0.230597 0.221198 0.232685 0.243414 0.235804 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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 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13237 0.85929 0.94425 0.92928 1.10653 1.09891 1.21245 0.29587 0.29652 0.40788 1.13230 0.85944 0.94603 0.90659 1.17472 1.03148 1.24787 0.41329 0.26526 0.48365 1.17430 0.81402 0.71754 0.60815 0.86165 0.85817 0.90770 0.02308 0.01248 0.14267 1.17428 0.81397 0.71732 0.61246 0.85016 0.87048 0.91194 0.02930 0.04403 0.14210 1.17455 0.81379 0.74443 0.51111 0.74457 0.90281 0.83160 -0.00297 -0.00837 -0.04204 1.17425 0.81413 0.72215 0.66940 0.87280 0.89562 0.90826 0.11215 0.16205 0.19190 1.17426 0.81404 0.72023 0.69829 0.86200 0.90440 0.91088 0.07240 0.20464 0.23049 1.17424 0.81384 0.73776 0.44182 0.89564 0.88356 0.84978 -0.01935 -0.08222 0.18227 1.17446 0.81406 0.75464 0.37822 0.88180 0.90377 0.76442 -0.16675 -0.10789 0.16473 1.17443 0.81374 0.76698 0.36816 0.90716 0.79917 0.83124 -0.03558 0.04172 0.16510 1.17422 0.81423 0.72496 0.71636 0.92169 0.88420 0.91570 0.21781 0.18107 0.22231 1.17421 0.81425 0.72334 0.70786 0.92033 0.93245 0.86972 0.22337 0.24396 0.14765 1.17441 0.81409 0.74286 0.55747 0.90830 0.89038 0.79619 0.16561 0.09446 0.26462 1.17444 0.81376 0.76671 0.38978 0.91980 0.80901 0.79965 -0.01019 0.00453 0.15232 1.17428 0.81399 0.73982 0.58452 0.89066 0.91805 0.84123 0.20756 0.19947 0.27216 1.17421 0.81429 0.72360 0.74058 0.90976 0.89737 0.91774 0.22029 0.20337 0.23629 1.17442 0.81393 0.75659 0.39331 0.89489 0.89465 0.78486 -0.14916 -0.26173 0.08639 1.17425 0.81403 0.73371 0.58531 0.89146 0.90955 0.85519 0.17136 0.25248 0.28133 1.17426 0.81414 0.72051 0.70000 0.85991 0.92646 0.88778 0.08469 0.24318 0.16434 1.17433 0.81419 0.72583 0.61788 0.85489 0.91672 0.87460 0.05989 0.21977 0.13282 1.17431 0.81422 0.72383 0.61812 0.86059 0.91028 0.88120 0.05173 0.18422 0.13497 1.17432 0.81423 0.72479 0.61329 0.85978 0.91111 0.87834 0.04684 0.19521 0.13870 1.17431 0.81428 0.72468 0.60631 0.85567 0.91248 0.88043 0.06739 0.18947 0.13047 1.17426 0.81436 0.72498 0.68416 0.89854 0.91250 0.88755 0.19536 0.22671 0.17755 0.51334 0.23945 0.51219 0.23780 0.51389 0.26468 0.51145 0.27570 0.50862 0.22516 0.50965 0.26805 0.51006 0.26026 0.51104 0.27528 0.50855 0.25877 0.51119 0.23836 0.50915 0.26058 0.51011 0.27646 0.51634 0.27589 0.51257 0.23003 0.50830 0.27093 0.51130 0.26411 0.50818 0.26889 0.51374 0.26605 0.51351 0.27829 0.51335 0.28608 0.51361 0.27382 0.51421 0.28005 0.48455 0.16105 0.51358 0.29943 0.51349 0.29631 0.51351 0.29834 0.51341 0.29614 0.51421 0.29144 0.51416 0.29029 0.51139 0.27331 0.51090 0.27869 0.51095 0.27957 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 51 52 53 54 55 56 O O C 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 H H H H H H -0.283344 -0.460624 -0.119751 -0.166043 0.330536 -0.522716 -0.591641 0.122651 0.438540 0.167881 -0.772551 -0.757137 -0.408389 0.180181 -0.641745 -0.837507 0.611852 -0.668670 -0.575278 -0.390910 -0.353468 -0.356602 -0.355503 -0.695988 0.247210 0.250011 0.221423 0.212847 0.266221 0.222304 0.229678 0.213679 0.232677 0.250449 0.230269 0.213425 0.207773 0.257402 0.220771 0.224592 0.222928 0.220205 0.208197 0.200577 0.212568 0.205739 0.354405 0.186984 0.190194 0.188144 0.190450 0.194354 0.195557 0.215303 0.210404 0.209486 0.00000 2.11263057e-01 -3.81556412e-01 3.63235630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5370 -0.9698 0.9233 1.4427 -139.2104 -136.1242 -150.1172 -6.3469 -1.7941 0.3167 2.6069 5.6931 -8.2999 -6.3469 -1.7941 0.3167 -69.3325 -38.1486 -12.7039 -16.1495 7.7285 -13.3556 -13.2989 -1.2240 9.7686 -13.0043 -16455.1829 -2248.7561 -718.3364 -86.5884 -164.4004 -63.2142 -38.0260 -48.3192 -11.9579 -3070.8211 -2920.4498 -515.3836 -0.2226 -14.2918 -18.9463 0 -1006.6316556 5.003E-9 5.897E-6 1.938135,4.232666,-6.1708009,-4.7187878,-1.3338485,0.2354353 C01 [X(C22H32O2)] 0.2112631 -0.3815564 0.3632356 @ 0.000005275 -0.000005387 -0.000012392 0.000015316 0.000026604 -0.000006915 -0.000001984 -0.000015384 0.000001837 -0.000015564 -0.000005965 -0.000006643 -0.000010037 0.000018115 0.000020197 0.000003847 -0.000009291 0.000001588 0.000000360 0.000009296 0.000004565 0.000005270 -0.000007583 -0.000000303 -0.000000897 0.000002467 0.000002021 0.000007977 0.000011206 0.000003792 0.000003460 0.000002830 0.000001056 0.000004028 -0.000007878 -0.000000085 0.000000416 -0.000002635 -0.000000684 -0.000019821 -0.000027984 0.000006391 -0.000004969 0.000004391 -0.000000210 0.000000464 -0.000000440 -0.000002316 -0.000001587 -0.000010782 0.000000802 0.000008063 0.000016621 -0.000006179 0.000006178 0.000005944 0.000003208 -0.000003681 -0.000001291 -0.000005203 0.000000275 0.000002632 -0.000000332 -0.000000146 0.000000687 -0.000002123 0.000000909 0.000001410 0.000000826 0.000001798 0.000000711 -0.000000611 0.000000424 0.000001475 0.000000959 0.000001201 -0.000000293 0.000000790 -0.000000734 0.000001645 0.000000723 -0.000002739 0.000000463 0.000003296 0.000001025 -0.000002750 -0.000005278 0.000002650 -0.000001186 -0.000004361 -0.000000017 -0.000001595 0.000006073 -0.000000287 -0.000002213 0.000006550 -0.000000699 0.000000319 0.000007300 -0.000001492 -0.000001788 0.000002924 -0.000000385 -0.000000419 0.000004235 -0.000001640 -0.000002582 0.000004333 -0.000000695 -0.000002171 0.000003223 -0.000001051 0.000003640 0.000002786 -0.000000171 -0.000000449 -0.000005797 -0.000000652 -0.000000923 -0.000001800 0.000002844 -0.000003449 -0.000005835 -0.000000380 -0.000003107 -0.000002323 -0.000000845 0.000005306 -0.000001327 -0.000000513 0.000001162 -0.000002528 0.000000510 0.000001628 0.000002648 0.000000293 -0.000000609 -0.000000739 -0.000000810 -0.000007994 -0.000009749 0.000001060 0.000001315 -0.000002939 -0.000000468 0.000003470 -0.000001841 -0.000000390 -0.000001243 -0.000000428 -0.000000105 0.000000911 0.000001760 0.000000261 0.000000889 -0.000002818 -0.000000638 0.000003054 -0.000001991 0.000000872 0.000000269 -0.000001074 -0.000000993 0.000000478 0.000001129 -0.000000384 -0.000001549 -0.000000190 296.2341999999998 AuxInfo=1/0/N:24,16,11,12,23,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:56OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s23;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000161323 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,16,11,12,23,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:56OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s23;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-819.inp" -scrdir="/scratch/" chk=000161323-Freq.chk nprocshared=8 mem=21GB #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 000161323 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 16 16 12 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 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000034 0.000009 0.096475 0.022976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.329111e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.6438097668 304 704 304 90 90 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 56 56 56 1.00e+00 60 F C22H32O2 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 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,16,11,12,23,22,21,20,19,13,6,7,18,15,9,17,4,3,14,10,8,5,2,1/E:(3,4)/CRV:10.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3/rA:56OOCCCCCC3C3C3CCC3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s4;s7;s1s8;s5;s5;s6s9;s2s8;s10;s9;s15;s14s17;s17;s19;s20;s21;s22;s23;s3;s4;s6;s6;s7;s7;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4968827 0.0845480 0.0762813 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= 21736 NPrTT= 108480 LenC2= 17124 LenP2D= 52115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.00D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 56 MxSgA2= 56. 1 Closed 1 0 1 -1006.08960069177 -1006.26586461335 -0.176263921582 -1006.61578994075 -0.349925327404 -1006.62021281742 -0.004422876662 -1006.63021695341 -0.010004135992 -1006.63123350824 -0.001016554837 -1006.63127012640 -0.000036618156 -1006.63127488242 -0.000004756015 -1006.63166026310 -0.000385380684 -1006.63166077334 -0.000000510237 -1006.63166081905 -0.000000045718 -1006.63166129750 -0.000000478443 -1006.63166130962 -0.000000012120 -1006.63166131041 -0.000000000792 -1006.63166131062 -0.000000000208 -1006.63166131060 0.000000000015 -1006.63166131 16 1.001290019445e+03 -6.430313948631e+03 2.377748458109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134818. IVT= 300678 IEndB= 300678 NGot= 2818572288 MDV= 1743623631 LenX= 1743623631 LenY= 1743530774 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= 46360 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 2818571420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088850556. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.81D+02 8.89D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.20D+02 2.37D+00. 168 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.83D-01 4.41D-02. 168 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.03D-04 6.08D-04. 77 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 6.64D-09 4.97D-06. 6 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 5.99D-13 5.38D-08. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 7.99D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 757 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.163 -9.176 247.040 -14.975 -2.804 174.050 441.505 -32.160 467.561 -45.080 -26.067 313.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5135.700S Tue Sep 5 12:39:23 2017 -18.78799 -18.77050 -9.95922 -9.95871 -9.94980 -9.90710 -9.90181 -9.90082 -9.89803 -9.89590 -9.89329 -9.89217 -9.89191 -9.88701 -9.88604 -9.88524 -9.88394 -9.88346 -9.88259 -9.88210 -9.88134 -9.88114 -9.88041 -9.87751 -0.96385 -0.94795 -0.77176 -0.76406 -0.72791 -0.71942 -0.70713 -0.68386 -0.67254 -0.65450 -0.64949 -0.62381 -0.62069 -0.60662 -0.57830 -0.56034 -0.55320 -0.53821 -0.52837 -0.51642 -0.50940 -0.47945 -0.46451 -0.45395 -0.43930 -0.43215 -0.42185 -0.41707 -0.40566 -0.38960 -0.38753 -0.38345 -0.37834 -0.37469 -0.37076 -0.36915 -0.36720 -0.35408 -0.34800 -0.34407 -0.34305 -0.33871 -0.33658 -0.33282 -0.33171 -0.32071 -0.31732 -0.31355 -0.31013 -0.30791 -0.30588 -0.30048 -0.29667 -0.29371 -0.28774 -0.27939 -0.27767 -0.27505 -0.27079 -0.26791 -0.25995 -0.24758 -0.23630 -0.19248 -0.18797 -0.17708 -0.02170 -0.01321 0.00058 0.03363 0.06594 0.07977 0.08608 0.08936 0.09124 0.09844 0.10664 0.10787 0.10994 0.11274 0.11523 0.11588 0.12482 0.13261 0.13655 0.13766 0.14297 0.14642 0.15121 0.15267 0.15592 0.15715 0.16239 0.16521 0.16847 0.17075 0.17385 0.17782 0.17946 0.18197 0.18321 0.18416 0.18737 0.19144 0.19633 0.19812 0.20334 0.20536 0.20938 0.21417 0.22097 0.22278 0.22692 0.23163 0.23624 0.23913 0.24138 0.24537 0.24739 0.25500 0.25878 0.26544 0.26919 0.27470 0.27843 0.28016 0.28558 0.29194 0.29551 0.29846 0.30671 0.30892 0.31162 0.31530 0.32386 0.32449 0.33109 0.34136 0.34727 0.34890 0.35151 0.35659 0.36463 0.36778 0.37496 0.37863 0.38338 0.39026 0.39860 0.40329 0.40992 0.41167 0.41508 0.41803 0.42226 0.42776 0.43488 0.44308 0.44499 0.45273 0.45742 0.45919 0.46749 0.47645 0.48075 0.49301 0.49868 0.50180 0.51073 0.51907 0.52156 0.52754 0.53644 0.53908 0.54681 0.57303 0.57752 0.59342 0.59652 0.59906 0.60256 0.61525 0.63620 0.64389 0.65635 0.67594 0.68504 0.70105 0.70557 0.74396 0.75332 0.76239 0.77834 0.79133 0.79913 0.83101 0.85461 0.87087 0.89125 0.89406 0.90285 0.90721 0.91354 0.93429 0.94519 0.95383 0.96442 0.96943 0.97911 0.99146 0.99483 1.00641 1.01390 1.01939 1.02194 1.03658 1.04811 1.05725 1.06872 1.08082 1.08329 1.08652 1.08834 1.09545 1.09937 1.10767 1.11235 1.12397 1.13403 1.14843 1.15623 1.15950 1.16660 1.17406 1.17687 1.19299 1.20162 1.22650 1.23463 1.24860 1.26032 1.27910 1.28343 1.29926 1.31341 1.32293 1.35988 1.37637 1.40058 1.42697 1.47322 1.49270 1.52225 1.58383 1.73707 1.86591 22.35749 22.45928 22.50793 22.53735 22.56903 22.59585 22.60683 22.61840 22.63499 22.64100 22.65327 22.66600 22.67044 22.67515 22.68878 22.68994 22.70351 22.72550 22.73482 22.76037 22.76537 22.81723 41.52960 41.61411 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 51 52 53 54 55 56 O O C 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 H H H H H H -0.283337 -0.460622 -0.119717 -0.166142 0.330466 -0.522687 -0.591634 0.122706 0.438550 0.167861 -0.772530 -0.757116 -0.408409 0.180160 -0.641732 -0.837511 0.611858 -0.668657 -0.575281 -0.390921 -0.353467 -0.356609 -0.355498 -0.695989 0.247208 0.250027 0.221417 0.212845 0.266226 0.222308 0.229677 0.213680 0.232678 0.250448 0.230269 0.213425 0.207775 0.257397 0.220771 0.224595 0.222928 0.220208 0.208199 0.200578 0.212569 0.205745 0.354405 0.186986 0.190195 0.188145 0.190452 0.194353 0.195555 0.215303 0.210405 0.209486 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 C C C C C C C C C C C C C C C C C C C C C C -0.283337 -0.106216 0.127491 0.083885 0.330466 -0.088425 -0.103099 0.122706 0.438550 0.167861 -0.096495 -0.062974 -0.200634 0.180160 -0.384334 -0.169218 0.611858 -0.448449 -0.166505 0.027392 0.023713 0.021988 0.034411 -0.060795 0.00000 2.12311590e-01 -3.85874278e-01 3.58058743e-01 3.20162636e+02 -9.17641698e+00 2.47040113e+02 -1.49751433e+01 -2.80435379e+00 1.74050416e+02 -6.1202 -0.0012 0.0004 0.0010 4.8858 11.0759 14.9241 25.9821 40.7150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0289 25.5093 40.7140 56.6827 57.7971 66.3321 89.0573 108.6661 113.7722 120.1235 128.9727 165.9000 179.3945 191.3850 193.4205 214.5672 221.9631 227.0335 230.4405 239.0928 248.3085 258.6586 272.5329 280.3948 308.5648 312.8664 342.3769 352.6976 365.6667 396.0926 415.7652 427.3446 439.8317 461.2167 469.8105 489.2174 513.6751 535.4713 542.6262 594.3590 597.2782 632.5674 651.0335 656.2947 716.7446 722.5419 737.4350 757.7467 785.6789 788.6951 797.2128 812.0908 818.0419 868.1698 874.3486 877.7728 888.1778 905.0811 928.1072 935.2848 957.0352 971.4802 978.5576 985.2162 996.8807 1002.1363 1011.4900 1019.0083 1026.8782 1048.2287 1059.3750 1064.3377 1078.9296 1082.4198 1091.5641 1113.2112 1118.3176 1132.9156 1141.0679 1152.5665 1172.1958 1178.5599 1183.6891 1191.9700 1207.7830 1227.4497 1232.6873 1240.1129 1243.2874 1257.3869 1275.7528 1276.8550 1280.8631 1286.1474 1291.7936 1293.5309 1305.8193 1310.6360 1312.6513 1327.7964 1344.8075 1346.9202 1353.3287 1355.8907 1358.1827 1379.2339 1388.1467 1389.5827 1394.0526 1395.6564 1414.9378 1455.2931 1459.3206 1460.7295 1462.4478 1462.9091 1466.7983 1467.5401 1468.8976 1472.8482 1475.6427 1476.3384 1476.8909 1484.7058 1487.8459 1489.4998 1503.0385 1582.7205 1626.7826 1696.2371 2943.9096 2945.5012 2949.2708 2954.5905 2955.5908 2959.2628 2966.0707 2968.5833 2971.2157 2971.8529 2976.9442 2986.2805 2990.2960 2994.0048 3001.2112 3005.7956 3016.2861 3028.1224 3030.4596 3048.0295 3055.0313 3067.7375 3070.1644 3074.8915 3086.8218 3091.8142 3094.7756 3095.5343 3095.9251 3097.8308 3150.9961 3577.4095 3.6655 4.4230 1.5886 3.0183 4.1560 3.3346 3.3982 1.9863 2.3657 3.4785 2.1840 2.2395 1.2057 3.2234 1.3715 3.0809 2.5591 1.1568 2.1823 1.4600 2.9699 2.0153 3.4094 2.8522 3.0400 2.7595 1.4976 3.7795 2.5147 3.2763 2.9767 2.7603 2.7657 3.0970 3.4677 3.6092 4.3795 5.7005 3.5178 4.2321 4.0393 4.0687 4.9264 4.4507 2.7118 1.0643 1.1037 3.2988 1.2866 1.2326 3.9996 2.2319 2.1819 1.5076 1.8117 1.5581 1.8872 2.0084 1.4657 2.0651 1.8694 1.9142 2.4703 1.4158 2.3649 2.2608 3.4588 3.6120 1.6750 1.8513 2.2146 2.7435 2.2626 2.5389 1.2909 2.3867 2.3537 2.3663 2.0371 1.2518 1.7826 1.4444 1.8424 1.6746 1.4905 1.2911 1.7439 1.8171 1.4326 2.5911 1.5372 1.2062 1.3461 1.0974 1.1444 1.2192 1.5700 1.4924 1.6737 2.3496 1.5148 1.5539 1.6568 1.7337 1.8422 1.2657 1.2162 6.0335 1.2432 1.2206 3.4590 1.0665 1.0557 1.0770 1.0737 1.0730 1.0757 1.0537 1.0783 1.0670 1.0649 1.0700 1.0485 1.0861 1.0603 1.0944 3.6295 7.1320 7.6756 6.4454 1.0729 1.0697 1.0588 1.0588 1.0505 1.0585 1.0589 1.0591 1.0365 1.0803 1.0602 1.0969 1.0362 1.0359 1.1001 1.0943 1.1017 1.0966 1.1042 1.1047 1.0906 1.1007 1.0993 1.0983 1.0991 1.1003 1.0912 1.0991 1.0990 1.0910 1.0917 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