Gaussian 09 GINC-KIMIK2069 CBGUSER 000281047 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 406.28849999999966 0 1 AuxInfo=1/0/N:31,26,27,28,24,25,20,21,18,19,22,23,29,30,12,13,15,16,14,11,17,32,10,9,6,7,4,5,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:55OO1O1NNN2N2NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s3;s4s5;s6s9;s9;s4;s4;s10;s1s12;s1s13;s5;s11;s11;s14;s14;s17;s17;s18;s19;s24s25;s20;s21;s22;s23;s27s28;s8s29s30;s10;s12;s12;s13;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17774.inp" -scrdir="/scratch/" chk=000281047.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281047 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 16 16 16 14 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R59 1 1 2 3 4 4 4 5 5 5 6 6 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 15 16 8 8 9 12 13 7 9 17 7 10 32 10 11 14 33 18 19 15 34 35 16 36 37 20 21 38 39 40 41 22 23 24 42 25 43 27 44 28 45 29 46 30 47 26 48 26 49 50 31 51 31 52 32 53 32 54 55 1.4415 1.4402 1.2224 1.2214 1.4783 1.4997 1.5023 1.3907 1.5544 1.4162 1.2397 1.5063 1.4675 1.5989 1.5193 1.5069 1.1272 1.4057 1.4029 1.5386 1.1143 1.1096 1.5392 1.1118 1.1129 1.405 1.4016 1.1037 1.1048 1.1052 1.1043 1.4136 1.4189 1.3964 1.0923 1.398 1.091 1.3964 1.0887 1.3985 1.0898 1.3891 1.0903 1.3856 1.0934 1.3985 1.0893 1.3975 1.0897 1.0892 1.3992 1.089 1.3975 1.0893 1.4052 1.097 1.4088 1.0971 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 12 7 7 9 7 5 2 2 3 4 4 4 5 5 10 6 6 6 9 9 14 9 9 18 4 4 4 15 15 34 4 4 4 16 16 36 10 10 20 1 1 1 12 12 38 1 1 1 13 13 40 5 5 22 11 11 24 11 11 25 14 14 27 14 14 28 17 17 29 17 17 30 18 18 26 19 19 26 24 24 25 20 20 31 21 21 31 22 22 32 23 23 32 27 27 28 8 8 29 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 12 13 13 9 17 17 10 6 3 32 32 5 10 11 10 11 11 9 14 33 14 33 33 18 19 19 15 34 35 34 35 35 16 36 37 36 37 37 20 21 21 12 38 39 38 39 39 13 40 41 40 41 41 22 23 23 24 42 42 25 43 43 27 44 44 28 45 45 29 46 46 30 47 47 26 48 48 26 49 49 25 50 50 31 51 51 31 52 52 32 53 53 32 54 54 28 55 55 29 30 30 112.3799 116.52 115.5892 108.488 110.1205 119.7816 130.0613 113.3352 113.6265 124.476 117.6791 117.8448 112.1344 109.2128 112.4472 98.9031 112.6656 110.6513 103.8321 111.7601 106.7773 115.3001 110.054 108.744 119.1705 121.471 119.2056 107.4627 112.1679 110.6071 109.1245 110.0402 107.4361 107.8808 110.2955 112.1762 109.3141 110.0651 107.0916 118.2374 121.978 119.7812 110.0208 109.2523 102.4666 112.1306 112.0842 110.4398 110.9147 102.4075 109.0122 111.8964 111.7941 110.4054 120.7991 119.5233 119.6768 120.3325 119.9968 119.6673 120.2328 120.7657 118.9999 119.995 120.2657 119.7385 119.8999 120.5466 119.5515 119.9708 120.9672 119.0427 120.0977 120.2063 119.6954 120.1823 119.823 119.9923 120.2977 119.6701 120.0308 119.7107 120.1373 120.1497 120.1861 119.856 119.9578 120.3013 119.6838 120.0148 119.9643 120.6117 119.4233 119.7944 120.8136 119.3917 119.8359 120.0541 120.11 119.7407 119.7694 120.4892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 9 17 7 7 7 17 17 17 7 7 9 9 10 7 7 7 2 2 3 3 4 4 4 5 5 5 11 11 11 4 4 5 5 10 10 6 6 9 9 33 33 9 9 19 19 9 9 18 18 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 10 10 21 21 10 10 20 20 5 5 23 23 5 5 22 22 11 11 42 42 11 11 43 43 14 14 44 44 14 14 45 45 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 51 51 21 21 52 52 22 22 53 53 23 23 54 54 1 1 1 1 1 1 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 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 15 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 9 9 9 9 9 9 17 17 17 17 7 10 10 10 32 32 32 32 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 12 38 39 13 40 41 5 10 11 5 10 11 15 34 35 15 34 35 16 36 37 16 36 37 6 6 4 10 11 4 10 11 22 23 22 23 5 9 14 33 29 30 29 30 6 14 33 6 14 33 6 14 33 18 19 18 19 18 19 20 21 20 21 20 21 24 42 24 42 25 43 25 43 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 27 44 27 44 28 45 28 45 29 46 29 46 30 47 30 47 26 48 26 48 26 49 26 49 31 51 31 51 31 52 31 52 32 53 32 53 32 54 32 54 25 50 25 50 24 50 24 50 28 55 28 55 27 55 27 55 8 30 8 30 8 29 8 29 -58.4674 65.0346 -177.8324 57.317 176.8455 -66.1923 75.0089 -176.4079 -53.1731 -54.1824 54.4007 177.6356 164.6314 -75.4323 44.4937 -62.8501 57.0863 177.0122 -165.5268 -46.1961 73.0872 61.4626 -179.2067 -59.9234 3.2068 -178.7767 110.8845 -4.1593 -121.0491 -66.8661 178.0902 61.2003 164.0647 -15.5916 -18.369 161.9747 -0.4376 -2.3516 122.5502 -118.6521 0.4841 -179.8184 -179.5395 0.1581 -113.6237 123.782 0.3514 3.6641 -118.9302 117.6392 122.0806 -0.5137 -123.9443 -35.4545 149.0752 -163.3566 21.1731 86.9718 -88.4985 149.5437 -29.7844 -92.2 88.4719 31.9204 -147.4077 -177.757 1.5709 -2.1829 177.145 177.6396 -1.8895 2.1709 -177.3582 60.5297 -61.2756 173.8449 -61.3234 176.8713 51.9917 -178.9735 59.2212 -65.6583 -57.9378 -171.6098 63.9597 -177.8896 68.4384 -55.9922 64.7514 -48.9206 -173.3511 -179.5175 0.8074 -0.1742 -179.8493 179.288 -0.1866 -0.0299 -179.5045 179.5457 -2.0656 -0.7986 177.5901 -179.5988 0.6622 0.7411 -178.9979 0.8361 -179.7218 -178.494 0.9481 -0.817 179.6095 178.7203 -0.8532 0.232 -179.8912 179.9088 -0.2144 0.1774 -179.7464 179.6573 -0.2666 0.1751 179.8631 -178.2447 1.4434 -0.0592 179.7689 179.6811 -0.4907 0.5418 179.9834 -178.8993 0.5422 -0.5523 -179.9937 179.0197 -0.4218 -0.085 179.824 -179.9616 -0.0526 -0.1204 179.9707 179.8032 -0.1057 -179.7902 0.5145 0.5181 -179.1772 179.7326 -0.5722 -0.098 179.5972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 330 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 55 55 55 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= 28441 NPrTT= 146811 LenC2= 24060 LenP2D= 73883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 3.86D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00499 0.00562 0.00763 0.00773 0.00800 0.00956 0.01157 0.01460 0.01510 0.01605 0.01631 0.01721 0.01787 0.01886 0.01993 0.02018 0.02029 0.02054 0.02067 0.02078 0.02081 0.02090 0.02101 0.02103 0.02104 0.02109 0.02114 0.02115 0.02116 0.02119 0.02120 0.02121 0.02124 0.02144 0.02160 0.02184 0.02646 0.03108 0.03937 0.04336 0.04748 0.04872 0.05082 0.05408 0.05466 0.05732 0.06214 0.06311 0.06714 0.07944 0.08519 0.08655 0.08712 0.08825 0.09672 0.09786 0.10497 0.10904 0.11624 0.11740 0.13245 0.13534 0.15807 0.15898 0.15941 0.15993 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16007 0.16011 0.16044 0.16063 0.16702 0.17719 0.19308 0.21808 0.21979 0.21996 0.22001 0.22002 0.22095 0.22484 0.22934 0.23443 0.23486 0.23699 0.24037 0.24463 0.24990 0.24999 0.25475 0.25747 0.26549 0.27335 0.28306 0.28436 0.29154 0.30540 0.30586 0.31042 0.31776 0.32060 0.32212 0.32296 0.32330 0.32885 0.33068 0.33142 0.33195 0.33253 0.33281 0.34011 0.34048 0.34454 0.34566 0.34656 0.34711 0.34813 0.34848 0.34879 0.34895 0.34900 0.34925 0.34945 0.34980 0.35516 0.38174 0.38471 0.39788 0.40031 0.40791 0.41539 0.41553 0.41695 0.41720 0.42724 0.43546 0.43901 0.44154 0.45052 0.45383 0.45563 0.45778 0.45835 0.45973 0.45991 0.46105 0.46992 0.48953 0.50343 0.66528 0.85701 0.94546 RFO step: Lambda=-6.48375181D-08. 1 2 0.00075543 0.00000025 0.00000015 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 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 2.77852 2.77627 2.44805 2.44697 2.78947 2.82665 2.82127 2.69679 2.92894 2.67312 2.44383 2.86158 2.77963 3.02350 2.89376 2.88252 2.08505 2.67986 2.67546 2.90455 2.10054 2.08188 2.91063 2.08298 2.10543 2.67681 2.67698 2.10173 2.08313 2.08302 2.10162 2.69482 2.70268 2.66652 2.06985 2.66616 2.06886 2.66695 2.07314 2.66801 2.07013 2.65053 2.06031 2.64703 2.06163 2.67173 2.07044 2.67072 2.06982 2.07002 2.67199 2.07027 2.67192 2.07049 2.66822 2.06553 2.67342 2.06585 2.07045 1.90952 2.06955 2.04459 1.89576 1.91697 2.04071 2.28358 1.93066 1.95733 2.15984 2.06187 2.06147 1.95872 1.90175 1.96202 1.70026 1.98563 1.93778 1.83365 1.90784 1.89224 2.05979 1.87909 1.88555 2.08541 2.11857 2.07385 1.90774 1.93966 1.92042 1.89384 1.90806 1.89369 1.91418 1.93919 1.93422 1.88980 1.91132 1.87413 2.07964 2.12408 2.07931 1.93714 1.91795 1.84221 1.91699 1.93454 1.91379 1.95620 1.84226 1.91440 1.92960 1.90751 1.91285 2.12163 2.08483 2.07629 2.10535 2.07732 2.10048 2.10427 2.09205 2.08686 2.10493 2.08775 2.09051 2.09996 2.09432 2.08860 2.10343 2.10267 2.07687 2.10264 2.07803 2.10251 2.09832 2.08828 2.09655 2.10078 2.08598 2.09642 2.08337 2.10024 2.09955 2.09488 2.09244 2.09585 2.09938 2.08951 2.09427 2.08694 2.11357 2.08267 2.08640 2.11563 2.08116 2.08781 2.09770 2.09764 2.08549 2.08703 2.11067 -1.01062 1.11325 -3.10768 0.98862 3.09028 -1.13352 1.37243 -3.04797 -0.89226 -0.95689 0.90590 3.06161 2.84103 -1.35234 0.74557 -1.05047 1.03935 3.13726 -2.85785 -0.76917 1.31300 1.02150 3.11018 -1.09083 0.22538 3.09363 1.63599 -0.35418 -2.39476 -1.18182 3.11119 1.07061 -3.14089 0.03319 -0.34160 2.83248 0.03828 -0.27217 1.95436 -2.27729 0.00177 3.14077 -3.13933 -0.00032 -1.67846 2.47403 0.33578 0.35695 -1.77375 2.37119 2.43466 0.30396 -1.83429 -0.61301 2.64100 -2.86376 0.39024 1.52246 -1.50672 2.51675 -0.60507 -1.67396 1.48740 0.46101 -2.66081 -3.06352 0.07064 -0.03145 3.10271 3.05870 -0.07865 0.02879 -3.10856 1.05873 -1.06569 3.10000 -1.05908 3.09968 0.98218 -3.12142 1.03734 -1.08015 -1.00813 -3.05828 1.11797 -3.12679 1.10625 -1.00069 1.11797 -0.93217 -3.03912 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0.00021 0.00023 -0.00015 -0.00030 -0.00043 -0.00028 -0.00030 -0.00026 -0.00012 -0.00014 0.00084 0.00077 0.00066 0.00058 0.00054 -0.00070 -0.00051 -0.00048 0.00001 0.00002 0.00009 0.00010 0.00066 0.00052 0.00047 0.00054 0.00040 0.00036 0.00068 0.00054 0.00050 -0.00064 -0.00057 -0.00070 -0.00063 -0.00075 -0.00068 -0.00007 -0.00001 -0.00002 0.00004 -0.00004 0.00002 -0.00004 -0.00010 -0.00010 -0.00016 0.00003 0.00001 0.00010 0.00008 0.00002 0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00012 -0.00011 -0.00015 -0.00012 -0.00011 -0.00015 -0.00017 -0.00015 -0.00020 0.00000 -0.00004 -0.00006 -0.00010 -0.00003 0.00003 0.00003 0.00008 -0.00007 -0.00014 0.00000 -0.00006 0.00009 0.00005 0.00001 -0.00002 0.00002 0.00003 0.00008 0.00009 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00008 0.00007 0.00003 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00008 -0.00001 0.00002 0.00003 0.00006 0.00007 0.00003 0.00006 0.00002 -0.00007 -0.00003 -0.00009 -0.00005 0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00006 -0.00006 -0.00008 0.00004 0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00004 2.77851 2.77628 2.44812 2.44705 2.78946 2.82658 2.82130 2.69675 2.92890 2.67306 2.44385 2.86164 2.77960 3.02342 2.89380 2.88241 2.08509 2.67987 2.67544 2.90453 2.10056 2.08189 2.91060 2.08296 2.10544 2.67677 2.67703 2.10173 2.08313 2.08301 2.10162 2.69483 2.70271 2.66650 2.06985 2.66618 2.06885 2.66697 2.07315 2.66798 2.07015 2.65051 2.06030 2.64701 2.06163 2.67175 2.07044 2.67070 2.06982 2.07002 2.67197 2.07028 2.67193 2.07048 2.66822 2.06553 2.67342 2.06586 2.07045 1.90952 2.06959 2.04435 1.89571 1.91693 2.04073 2.28356 1.93059 1.95733 2.15986 2.06186 2.06146 1.95865 1.90164 1.96207 1.70024 1.98577 1.93776 1.83355 1.90792 1.89217 2.05996 1.87898 1.88557 2.08540 2.11861 2.07381 1.90771 1.93970 1.92045 1.89388 1.90800 1.89366 1.91416 1.93917 1.93421 1.88986 1.91128 1.87416 2.07977 2.12395 2.07930 1.93714 1.91795 1.84222 1.91694 1.93454 1.91381 1.95612 1.84229 1.91440 1.92960 1.90756 1.91285 2.12171 2.08477 2.07626 2.10538 2.07732 2.10046 2.10429 2.09210 2.08679 2.10490 2.08778 2.09050 2.10000 2.09431 2.08858 2.10344 2.10268 2.07685 2.10265 2.07801 2.10252 2.09832 2.08828 2.09655 2.10078 2.08596 2.09643 2.08335 2.10024 2.09957 2.09490 2.09243 2.09584 2.09934 2.08955 2.09428 2.08693 2.11356 2.08268 2.08640 2.11563 2.08115 2.08782 2.09767 2.09765 2.08549 2.08702 2.11067 -1.01063 1.11318 -3.10771 0.98866 3.09030 -1.13349 1.37255 -3.04795 -0.89231 -0.95645 0.90623 3.06188 2.84133 -1.35197 0.74595 -1.05054 1.03934 3.13726 -2.85793 -0.76920 1.31299 1.02167 3.11040 -1.09060 0.22523 3.09333 1.63556 -0.35446 -2.39506 -1.18209 3.11108 1.07047 -3.14005 0.03396 -0.34094 2.83306 0.03882 -0.27287 1.95385 -2.27777 0.00178 3.14079 -3.13923 -0.00022 -1.67780 2.47455 0.33626 0.35749 -1.77334 2.37155 2.43533 0.30450 -1.83379 -0.61365 2.64043 -2.86447 0.38961 1.52171 -1.50740 2.51668 -0.60508 -1.67398 1.48744 0.46097 -2.66079 -3.06356 0.07054 -0.03156 3.10255 3.05873 -0.07865 0.02889 -3.10848 1.05876 -1.06565 3.10005 -1.05912 3.09966 0.98217 -3.12142 1.03736 -1.08013 -1.00825 -3.05838 1.11782 -3.12691 1.10614 -1.00084 1.11780 -0.93233 -3.03931 -3.13934 0.00618 -0.01706 3.12846 3.13375 0.01860 0.01198 -3.10317 -3.11401 0.00505 -0.00468 3.11438 3.11552 -0.02768 0.00550 -3.13770 0.01350 -3.13606 -3.12050 0.01312 -0.00820 3.13810 3.12919 -0.00770 0.01060 -3.13782 -3.13493 -0.00017 -0.00048 -3.13409 3.11476 -0.01886 0.00142 3.13781 -3.11797 0.01842 -0.00304 3.13682 3.14019 -0.00314 0.00764 3.14086 -3.12594 0.00727 -0.01029 3.13967 3.12656 -0.00666 0.00110 3.13359 -3.13365 -0.00116 -0.00613 -3.13862 3.12746 -0.00503 3.14011 0.00113 0.00362 -3.13536 -3.13929 -0.00031 0.00401 -3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.003419 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.067761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 4 4 4 5 5 5 6 6 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 15 16 8 8 9 12 13 7 9 17 7 10 32 10 11 14 33 18 19 15 34 35 16 36 37 20 21 38 39 40 41 22 23 24 42 25 43 27 44 28 45 29 46 30 47 26 48 26 49 50 31 51 31 52 32 53 32 54 55 1.4703 1.4691 1.2954 1.2949 1.4761 1.4958 1.493 1.4271 1.5499 1.4146 1.2932 1.5143 1.4709 1.6 1.5313 1.5254 1.1034 1.4181 1.4158 1.537 1.1116 1.1017 1.5402 1.1023 1.1141 1.4165 1.4166 1.1122 1.1023 1.1023 1.1121 1.426 1.4302 1.4111 1.0953 1.4109 1.0948 1.4113 1.0971 1.4119 1.0955 1.4026 1.0903 1.4007 1.091 1.4138 1.0956 1.4133 1.0953 1.0954 1.414 1.0955 1.4139 1.0957 1.412 1.093 1.4147 1.0932 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 12 7 7 9 7 5 2 2 3 4 4 4 5 5 10 6 6 6 9 9 14 9 9 18 4 4 4 15 15 34 4 4 4 16 16 36 10 10 20 1 1 1 12 12 38 1 1 1 13 13 40 5 5 22 11 11 24 11 11 25 14 14 27 14 14 28 17 17 29 17 17 30 18 18 26 19 19 26 24 24 25 20 20 31 21 21 31 22 22 32 23 23 32 27 27 28 8 8 29 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 16 12 13 13 9 17 17 10 6 3 32 32 5 10 11 10 11 11 9 14 33 14 33 33 18 19 19 15 34 35 34 35 35 16 36 37 36 37 37 20 21 21 12 38 39 38 39 39 13 40 41 40 41 41 22 23 23 24 42 42 25 43 43 27 44 44 28 45 45 29 46 46 30 47 47 26 48 48 26 49 49 25 50 50 31 51 51 31 52 52 32 53 53 32 54 54 28 55 55 29 30 30 109.4073 118.5763 117.1461 108.6191 109.8341 116.9241 130.8393 110.6184 112.1466 123.7497 118.1365 118.1138 112.2261 108.9622 112.4157 97.4175 113.7684 111.0266 105.0602 109.3112 108.4176 118.0175 107.6642 108.0342 119.4853 121.385 118.8226 109.3055 111.1343 110.0322 108.5089 109.3235 108.5003 109.6744 111.1076 110.8227 108.2778 109.5107 107.3799 119.1544 121.7007 119.1354 110.9898 109.8902 105.5511 109.8354 110.8409 109.6521 112.0822 105.554 109.6873 110.5577 109.2924 109.5982 121.5603 119.4517 118.9624 120.628 119.0218 120.3488 120.5656 119.8658 119.5681 120.6033 119.619 119.7772 120.319 119.9958 119.668 120.5174 120.4743 118.996 120.4726 119.0623 120.465 120.2249 119.6498 120.1237 120.3656 119.5179 120.1159 119.3683 120.3346 120.2953 120.0276 119.8878 120.0835 120.2855 119.72 119.993 119.5726 121.0987 119.328 119.542 121.2165 119.2414 119.6227 120.1895 120.1858 119.4897 119.5778 120.9323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 9 17 7 7 7 17 17 17 7 7 9 9 10 7 7 7 2 2 3 3 4 4 4 5 5 5 11 11 11 4 4 5 5 10 10 6 6 9 9 33 33 9 9 19 19 9 9 18 18 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 10 10 21 21 10 10 20 20 5 5 23 23 5 5 22 22 11 11 42 42 11 11 43 43 14 14 44 44 14 14 45 45 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 51 51 21 21 52 52 22 22 53 53 23 23 54 1 1 1 1 1 1 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 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 15 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 7 9 9 9 9 9 9 17 17 17 17 7 10 10 10 32 32 32 32 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 12 38 39 13 40 41 5 10 11 5 10 11 15 34 35 15 34 35 16 36 37 16 36 37 6 6 4 10 11 4 10 11 22 23 22 23 5 9 14 33 29 30 29 30 6 14 33 6 14 33 6 14 33 18 19 18 19 18 19 20 21 20 21 20 21 24 42 24 42 25 43 25 43 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 27 44 27 44 28 45 28 45 29 46 29 46 30 47 30 47 26 48 26 48 26 49 26 49 31 51 31 51 31 52 31 52 32 53 32 53 32 54 32 54 25 50 25 50 24 50 24 50 28 55 28 55 27 55 27 55 8 30 8 30 8 29 8 -57.9041 63.7843 -178.0568 56.6438 177.0598 -64.9462 78.6343 -174.6357 -51.1226 -54.826 51.904 175.4171 162.7789 -77.4831 42.7182 -60.1873 59.5506 179.7519 -163.7428 -44.0702 75.2293 58.5278 178.2004 -62.5001 12.9135 177.2519 93.7355 -20.2928 -137.2096 -67.7135 178.2583 61.3414 -179.9598 1.9019 -19.5724 162.2893 2.1935 -15.5941 111.9765 -130.4789 0.1013 179.9529 -179.8702 -0.0185 -96.1687 141.7516 19.2389 20.4515 -101.6282 135.8591 139.4955 17.4157 -105.0969 -35.1228 151.3179 -164.0816 22.3592 87.2305 -86.3287 144.1993 -34.668 -95.9111 85.2217 26.414 -152.4533 -175.527 4.0474 -1.8022 177.7722 175.2505 -4.5065 1.6497 -178.1073 60.661 -61.0595 177.6171 -60.6811 177.5984 56.275 -178.8441 59.4354 -61.8881 -57.7616 -175.2264 64.0547 -179.1517 63.3835 -57.3354 64.0551 -53.4096 -174.1286 -179.8708 0.3566 -0.9742 179.2532 179.5525 1.0642 0.6851 -177.8033 -178.4153 0.2974 -0.2682 178.4446 178.5011 -1.589 0.3142 -179.7759 0.7726 -179.6846 -178.7963 0.7466 -0.4691 179.8 179.2886 -0.4423 0.6047 -179.7857 -179.623 -0.0135 -0.029 -179.5728 178.4643 -1.0795 0.0826 179.7825 -178.649 1.0509 -0.1735 179.7252 179.9179 -0.1834 0.434 179.9562 -179.1067 0.4156 -0.5856 179.892 179.1437 -0.3787 0.0625 179.5401 -179.5463 -0.0687 -0.3486 -179.8263 179.1939 -0.2837 179.9127 0.0631 0.2074 -179.6422 -179.8668 -0.0173 0.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00008 0.00061 0.00233 -0.00166 -0.00141 -0.00294 -0.00654 0.00096 0.00008 0.00185 0.00142 -0.00545 -0.00029 0.00081 -0.00334 0.00572 -0.00582 0.00057 -0.00669 0.00012 -0.00309 -0.00209 -0.00514 0.00488 0.00291 0.00335 -0.00186 0.00789 -0.01439 0.00134 0.01005 -0.03396 0.04746 -0.00856 0.03308 -0.00577 0.01226 -0.01864 -0.04668 -0.00804 -0.02291 -0.02580 -0.00066 0.00973 -0.00266 -0.03520 0.06334 0.01719 -0.02929 0.00434 -0.02718 0.02252 0.05822 -0.05964 0.05568 0.02025 0.04179 0.02394 -0.01166 0.00036 0.06120 -0.02012 0.14538 0.00792 -0.02907 0.02043 -0.00004 0.00328 0.00267 0.00826 -0.00711 -0.00551 -0.00569 -0.00004 0.00035 -0.00010 0.00287 0.00119 -0.00198 -0.00478 0.02009 0.01515 -0.01209 -0.00801 -0.00691 0.00749 0.01604 0.02239 -0.04604 0.04855 -0.13615 0.00146 0.11186 0.19533 -0.24842 0.10678 -0.37622 -0.12767 0.37870 0.04699 -0.07264 -0.17608 -0.09415 -0.25811 -0.19645 0.08330 -0.38220 0.52610 -0.12503 -0.09871 -0.17344 -0.10605 -0.00314 0.07224 0.00826 0.33445 -0.01412 0.03209 -0.11584 -0.06475 0.29703 -0.12074 0.16469 -0.18293 0.24798 0.18704 -0.22931 0.10527 0.15405 0.07094 0.87892 0.05005 0.39367 -0.60313 -0.03244 -0.52444 0.29888 0.08369 0.01602 -0.01984 -0.25110 -0.05438 -0.20686 0.13568 0.23616 0.26122 -0.30765 -0.59549 0.23663 -0.05658 0.20996 0.25704 0.45814 -0.34139 -0.27273 0.08759 0.03385 -0.66470 0.46628 -0.83650 -0.29427 -0.35473 -0.05293 0.01580 -0.78981 1.44124 0.20917 -0.60405 -1.10652 -1.11765 0.61999 0.57027 0.18659 0.19018 -0.09524 -0.00554 0.30751 -0.42541 -0.32104 0.19011 -0.44624 0.00733 0.17346 -0.15352 -0.04601 0.00443 0.07621 -0.39877 0.14606 0.21502 0.49367 0.02098 -0.01794 0.03090 0.16570 0.17598 -0.13801 -0.88181 -0.76875 0.64528 -0.22405 0.03222 -0.28556 -0.67959 -0.06811 0.87630 -1.17198 -1.41300 -1.38153 0.49834 0.03688 -0.32583 0.40062 1.75604 -0.48657 -0.06147 0.42126 -0.74829 0.17622 -0.16168 0.10703 0.49108 0.05471 0.01356 0.80728 -1.45262 0.28738 0.11355 1.01835 0.13726 0.62207 -0.52165 -0.40458 0.19764 0.17783 -0.07631 0.02223 -0.05307 -0.00220 -0.01542 0.02679 -0.21268 0.01942 0.04769 0.03521 -0.38680 -0.47330 -0.88018 -0.16107 -0.32112 -0.28063 -0.00759 -0.25879 -0.08994 0.13728 -0.53807 0.09691 -0.06115 -0.19330 -0.01339 0.07623 0.09288 -1.26888 0.35800 0.21824 -1.15221 0.74175 -0.36910 0.67246 -0.12724 -0.00954 0.62553 0.60655 2.11188 0.73387 -1.47141 -0.26970 0.38171 -0.37689 -0.88380 -2.05945 -0.75250 -0.87978 0.39528 -0.83292 -0.66166 -0.06336 -0.36970 0.24246 0.11015 -0.53845 -1.83942 -0.94705 -0.10893 -0.00055 0.31905 0.15277 -0.15065 0.04963 -0.00248 -0.03079 -0.06576 0.08229 0.03037 -0.09066 -0.03062 -0.00171 0.02396 -0.00242 -0.00046 0.05796 -0.01051 -0.01766 -0.03040 -0.00754 0.01235 0.00697 0.00731 -0.06441 0.01350 0.05180 -0.00643 -0.01279 0.02041 -0.00211 0.00053 -0.00139 0.00862 -0.00254 -0.00012 0.00166 -0.00016 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -7.3873 0.4413 -2.7348 7.8897 -224.6839 -181.8675 -187.0744 10.2072 11.2210 2.4928 -26.8086 16.0077 10.8009 10.2072 11.2210 2.4928 -391.6625 -73.4261 -56.0242 -68.7698 65.2784 -29.1078 13.0417 -13.7510 30.0586 11.2887 -13080.7514 -4069.4643 -2615.6425 810.6091 -90.0331 -9.9868 302.5649 -34.1012 97.5048 -2546.6082 -2313.5703 -1074.4898 -8.2211 -39.3182 79.0817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.28849999999966 AuxInfo=1/0/N:31,26,27,28,24,25,20,21,18,19,22,23,29,30,12,13,15,16,14,11,17,32,10,9,6,7,4,5,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:55OO1O1NNN2N2NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s3;s4s5;s6s9;s9;s4;s4;s10;s1s12;s1s13;s5;s11;s11;s14;s14;s17;s17;s18;s19;s24s25;s20;s21;s22;s23;s27s28;s8s29s30;s10;s12;s12;s13;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1882125 0.0981421 0.0865423 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= 344 344 344 345 345 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 28441 NPrTT= 146811 LenC2= 23969 LenP2D= 73336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.04D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 343 345 345 345 345 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1425.18953220689 -1424.67078888184 0.518743325048 -1423.59416522392 1.076623657927 -1425.45129363099 -1.857128407075 -1425.70307165086 -0.251778019869 -1425.73198096785 -0.028909316991 -1425.74280139849 -0.010820430633 -1425.74502220539 -0.002220806904 -1425.74567518017 -0.000652974782 -1425.74584094663 -0.000165766459 -1425.74586065244 -0.000019705810 -1425.74603977782 -0.000179125382 -1425.74605197448 -0.000012196659 -1425.74603726742 0.000014707063 -1425.74606297420 -0.000025706780 -1425.74606529567 -0.000002321472 -1425.74606541024 -0.000000114573 -1425.74606541997 -0.000000009729 -1425.74606542133 -0.000000001355 -1425.74606542154 -0.000000000218 -1425.74606542158 -0.000000000039 -1425.74606542 21 1.420364559815e+03 -9.861342488476e+03 3.745125346792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424920 IEndB= 424920 NGot= 402653184 MDV= 402379227 LenX= 402379227 LenY= 402244830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90640363e+00 1.73621422e-01 -1.07595000e+00 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 8 8 8 7 7 7 7 7 6 6 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 0.013852816 0.013759750 -0.002437332 0.023638302 -0.024774051 -0.091052960 0.058932212 0.001623876 0.078091767 0.006071478 -0.002335169 0.004038863 -0.001277413 -0.004471179 -0.020501496 -0.063829432 0.018364533 0.016068512 0.058523640 -0.014391762 0.013406187 -0.066727251 0.018666328 0.010110321 0.003911879 0.007402555 0.000299090 0.006776688 0.007205699 -0.000742098 0.004735365 0.006435605 0.001621789 -0.003422620 0.001038247 -0.007777519 -0.009970143 -0.000269876 0.000954350 0.002376431 0.009319668 0.003527810 0.010411939 -0.004321634 -0.005201872 0.004422681 0.005604383 0.009699968 -0.012680303 0.004717462 0.004522794 -0.002115510 0.006931620 -0.003029874 0.002309037 -0.002504082 0.005818092 -0.000207609 0.002480773 0.000102662 0.004145741 -0.003209750 0.003982957 -0.005102494 -0.000252444 -0.004427229 -0.008782613 0.003271231 0.008584209 -0.004123505 0.003147638 -0.007108504 0.002005349 -0.008993676 0.003092354 -0.002777387 -0.008077850 -0.007909881 -0.007285105 0.004136335 -0.006412486 0.000906155 -0.008616989 0.004524994 0.010055870 -0.004385615 -0.009565708 0.015352756 -0.003329511 0.003992211 -0.008671146 -0.005213530 -0.002100781 -0.010798628 0.003010992 0.002966221 0.003434630 -0.014898929 -0.002502251 -0.002721749 0.002626515 -0.000036678 -0.001549198 0.004509066 0.002835555 0.004768278 0.001562992 -0.004146559 0.000877853 -0.000756647 -0.002209636 -0.004605972 -0.004371464 -0.002913567 -0.003023693 -0.005955777 -0.002977966 -0.005919139 -0.001940465 0.004285379 -0.006258753 -0.001466414 0.002538810 0.001247710 0.002255614 0.000982686 0.002108253 0.000668626 0.002157554 0.000912777 0.005443003 -0.001024505 0.002861230 0.000165256 0.003020519 0.000847522 -0.000242754 0.001605733 -0.002064447 0.000330841 -0.001868707 -0.002208590 0.001331749 -0.003436178 0.000873339 -0.003678594 0.000849829 -0.001046056 -0.003095670 -0.002881602 -0.003511073 0.001630573 -0.002612644 -0.000473492 -0.003917275 0.001765856 -0.000093920 0.000501681 0.002385959 -0.001024657 -0.000054661 -0.002263057 -0.004088031 -0.002616844 -0.000691939 0.091052960 0.014907250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1425.77420544541 -1425.77423138752 -0.000025942109 -1425.77423115729 0.000000230231 -1425.77423151609 -0.000000358805 -1425.77423154561 -0.000000029517 -1425.77423158008 -0.000000034472 -1425.77423158506 -0.000000004979 -1425.77423158561 -0.000000000553 -1425.77423158565 -0.000000000035 -1425.77423158557 0.000000000081 -1425.77423159 10 1.418968128252e+03 -9.786746978616e+03 3.708714151948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 424920 IEndB= 424920 NGot= 402653184 MDV= 402379227 LenX= 402379227 LenY= 402244830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788994 -18.788810 -18.774106 -14.200623 -14.097930 -14.084680 -14.055620 -14.033373 -10.021137 -9.987800 -9.968882 -9.965613 -9.956422 -9.956148 -9.944561 -9.942702 -9.942296 -9.938838 -9.937353 -9.934605 -9.934513 -9.930406 -9.925992 -9.925444 -9.925250 -9.924901 -9.924557 -9.920337 -9.919537 -9.919207 -9.918653 -9.918345 -1.097045 -1.019689 -0.950137 -0.941383 -0.887222 -0.861639 -0.809644 -0.803338 -0.792323 -0.755384 -0.737249 -0.721030 -0.710324 -0.705187 -0.695370 -0.688369 -0.682091 -0.659037 -0.642472 -0.612373 -0.602156 -0.590586 -0.571474 -0.568160 -0.561646 -0.558758 -0.541631 -0.534940 -0.524922 -0.509557 -0.499831 -0.483264 -0.480769 -0.470314 -0.458542 -0.454661 -0.445715 -0.439720 -0.437192 -0.434173 -0.427460 -0.424102 -0.419880 -0.418243 -0.415969 -0.408635 -0.404404 -0.400249 -0.395782 -0.394273 -0.392330 -0.387054 -0.383663 -0.379358 -0.375900 -0.367375 -0.352499 -0.345515 -0.335753 -0.335521 -0.332103 -0.329818 -0.327056 -0.320274 -0.319678 -0.313910 -0.301155 -0.290740 -0.274754 -0.262092 -0.259450 -0.254196 -0.249220 -0.247251 -0.239524 -0.236523 -0.234102 -0.228198 -0.222080 -0.220000 -0.199181 -0.130476 -0.098133 -0.068814 -0.064757 -0.059272 -0.054844 -0.044347 -0.034567 0.036127 0.048058 0.052068 0.058845 0.063708 0.068126 0.072513 0.076911 0.079519 0.084783 0.085599 0.091594 0.096640 0.105431 0.110147 0.112509 0.115967 0.117813 0.121345 0.123192 0.123937 0.128535 0.129332 0.135150 0.138689 0.142298 0.147015 0.152214 0.153300 0.157006 0.157907 0.159478 0.166963 0.173046 0.176262 0.178554 0.184746 0.188199 0.191873 0.196894 0.198219 0.202506 0.208416 0.216489 0.219539 0.225727 0.226795 0.230800 0.242019 0.245600 0.247829 0.252132 0.258173 0.260976 0.265839 0.270098 0.276646 0.283788 0.287270 0.296143 0.298962 0.301778 0.308346 0.311883 0.317612 0.319964 0.321602 0.326630 0.328968 0.331963 0.335082 0.337357 0.341624 0.343312 0.344694 0.351510 0.353053 0.355093 0.357983 0.361320 0.363130 0.363559 0.371100 0.379347 0.384820 0.384912 0.390279 0.392173 0.400642 0.401765 0.405164 0.410036 0.413864 0.418227 0.419545 0.420545 0.429601 0.434119 0.438900 0.449083 0.456850 0.461304 0.467150 0.468669 0.471035 0.479427 0.481190 0.485884 0.500098 0.506638 0.514663 0.531373 0.536048 0.540796 0.546421 0.559103 0.563120 0.572279 0.579669 0.585061 0.589264 0.593660 0.603217 0.609049 0.615390 0.620832 0.623571 0.632942 0.638946 0.640638 0.653577 0.663762 0.667743 0.670590 0.674383 0.683664 0.689522 0.695905 0.706775 0.714447 0.716841 0.718663 0.743363 0.751408 0.770000 0.784072 0.802859 0.809141 0.822826 0.825068 0.841224 0.861733 0.869399 0.877393 0.886203 0.893575 0.898323 0.903270 0.911869 0.915809 0.921522 0.933743 0.941898 0.950572 0.954722 0.960494 0.981740 0.992610 0.994874 1.008773 1.015595 1.024715 1.041152 1.048961 1.055344 1.066965 1.074872 1.088438 1.092411 1.107647 1.111084 1.118117 1.129187 1.140536 1.152365 1.162166 1.182545 1.185005 1.193304 1.205679 1.222901 1.250203 1.263710 1.267644 1.279715 1.306950 1.326212 1.332659 1.367967 1.394627 1.395932 1.420086 1.437612 1.478066 1.503233 1.514517 1.526281 1.540642 1.551253 1.617842 1.646769 1.712452 1.762553 22.267280 22.306230 22.364221 22.467834 22.522437 22.539462 22.542705 22.543119 22.548877 22.557454 22.559128 22.596587 22.602768 22.612308 22.648858 22.655876 22.672767 22.678881 22.693419 22.706474 22.719609 22.756085 22.758949 22.786098 31.324973 31.358152 31.513460 31.545039 31.598251 41.459025 41.512028 41.568196 29.116925 29.117027 29.118031 22.046878 22.046573 22.044092 22.045784 22.047660 15.959667 15.956048 15.954226 15.954324 15.958176 15.958058 15.956452 15.956387 15.953390 15.953880 15.954061 15.954152 15.953469 15.953907 15.955113 15.955400 15.954327 15.953895 15.955131 15.954189 15.955578 15.956089 15.954898 15.955153 2.488317 1.976042 2.375793 2.814802 1.908494 1.897663 1.677948 1.514612 1.522104 1.610937 1.889617 1.492476 1.619610 1.675766 1.607586 1.611101 1.665227 1.929430 1.830427 1.543843 1.567178 1.750206 1.656958 1.606113 1.597709 1.505106 1.526852 1.549400 1.322307 1.374962 1.112833 2.193787 1.244760 1.340163 1.688067 1.506192 1.637281 1.271362 1.404768 1.221022 1.411984 1.515559 1.300209 1.385836 1.917250 1.486570 1.244516 1.359084 1.449619 1.332313 1.300879 1.270685 1.392621 1.475810 1.335727 1.282408 1.226405 1.162439 1.300605 1.382186 1.103097 1.286991 1.466760 1.444182 1.426549 1.379696 1.759620 1.572078 1.992365 1.658366 1.772360 1.869286 1.250429 2.305679 1.451411 1.215757 1.352209 2.577682 2.114958 1.823765 1.890360 2.400925 2.193621 1.432281 1.395093 1.432407 1.487043 1.459219 1.944752 2.020358 2.042340 2.031369 1.883685 1.377849 1.473062 1.582085 2.188670 1.736465 1.685527 1.630023 1.775922 1.419324 1.445562 1.469035 1.554579 1.331716 1.311653 1.617838 1.451374 1.286033 1.415522 1.338200 1.449702 1.507108 1.588050 1.613157 1.500043 1.695478 1.532475 1.701670 1.705195 1.955206 1.725280 1.658185 2.023377 1.544991 1.298917 1.670018 1.302715 1.601546 1.485900 1.544563 1.449365 1.751161 1.624757 1.506124 1.365750 1.433243 1.518764 1.495710 1.639186 1.382615 1.636569 1.728798 1.677871 1.601181 1.835216 1.454527 1.731884 2.069784 1.578202 1.551225 1.913828 1.866488 1.851707 1.842660 1.779876 1.815363 1.725886 1.992017 1.664358 1.949891 1.878469 1.822204 1.831105 1.837147 1.706652 1.778981 1.668753 1.815735 1.926213 1.918257 1.795149 1.863265 1.839852 2.080024 1.752374 2.409844 1.815063 2.065354 2.194668 2.027035 1.923614 1.709213 2.037427 1.924867 1.961289 2.186851 1.780791 2.233656 1.970407 1.934847 2.098654 2.127096 2.132232 2.109649 2.011985 2.186470 1.957926 2.168953 2.027519 1.982860 2.620280 2.196371 2.106709 1.979677 2.175410 2.162307 2.631032 2.153137 2.202793 3.195125 2.795507 2.715119 2.572990 2.325508 1.944985 2.111216 2.457392 2.082800 2.258155 2.323036 2.235575 2.122024 2.324511 2.322271 2.302953 2.291270 2.313246 2.530872 2.449714 2.315204 2.442760 2.334350 2.455063 2.418640 2.513022 2.267580 2.393994 2.427653 2.604721 2.781256 2.848836 2.745464 2.850590 2.861008 2.863273 2.922106 2.839691 2.845897 2.631418 2.772468 2.827131 2.837285 2.882576 2.935027 2.834564 2.889618 2.961218 2.871399 2.895728 2.950444 2.944546 2.892709 2.961550 2.862378 2.930214 2.749302 2.872084 2.837452 2.741520 2.804264 2.802167 2.700583 2.808355 2.710254 2.819851 2.869921 2.631204 2.863265 2.733400 2.797606 2.732665 3.167694 3.233619 3.119284 2.939450 3.060861 3.690722 3.125466 3.010307 3.309961 3.209434 3.147169 3.466412 3.171606 4.008252 3.415040 4.442855 4.535904 5.146189 5.350325 57.409761 57.409688 57.405441 57.406260 57.413872 57.409399 57.408223 57.409931 57.407175 57.408270 57.406115 57.383844 57.390508 57.396296 57.397299 57.398724 57.397109 57.399210 57.403416 57.398635 57.394437 57.382759 57.383386 57.385431 80.097375 80.068030 80.042208 80.073633 80.065852 105.851928 105.847139 105.838332 1.418968128252D+03 PT26198.600S 2018-03-24T04:24:33.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85941 0.94618 0.88256 1.19923 1.16470 1.07076 0.37806 0.35618 0.23151 1.13259 0.85895 0.98075 0.90478 1.32980 1.05277 0.97017 0.41515 0.34912 0.20131 1.13259 0.85895 0.98092 0.90557 1.18646 1.08150 1.08448 0.32964 0.36577 0.26833 1.15941 0.83073 0.82001 0.85177 1.12095 0.90843 0.97499 0.29834 0.10125 0.12177 1.15934 0.83069 0.82632 0.80506 0.98424 1.15207 0.89209 0.14789 0.39860 0.10089 1.16000 0.82993 0.90794 0.84441 0.91881 0.86482 1.06834 0.02212 0.19828 0.22854 1.16014 0.82979 0.92883 0.80432 0.98598 0.85143 0.98016 0.05799 0.23258 0.16974 1.15948 0.83052 0.90032 0.55720 1.02887 0.98900 0.96968 0.18859 0.28342 0.06179 1.17449 0.81360 0.73046 0.59537 0.80983 0.83990 0.85658 0.05350 -0.08491 0.00265 1.17437 0.81370 0.72914 0.72176 0.89222 0.93784 0.77178 0.08426 0.32886 0.12565 1.17430 0.81375 0.74756 0.44028 0.82752 0.91291 0.87970 0.12121 -0.21664 -0.10458 1.17430 0.81411 0.73097 0.65116 0.86564 0.92454 0.85272 0.13434 0.09745 0.11614 1.17430 0.81411 0.73109 0.64179 0.94830 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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 O O O N N N N N C C 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 -0.220921 -0.195391 -0.194191 -0.187651 -0.297188 -0.043181 -0.000962 0.031130 0.208541 -0.579588 0.403982 -0.361371 -0.352825 0.576161 -0.353537 -0.329627 0.376182 -0.359403 -0.403100 -0.422833 -0.372243 -0.222050 -0.364811 -0.257802 -0.254226 -0.244838 -0.239111 -0.239264 -0.461735 -0.365786 -0.241979 0.363856 0.263857 0.247607 0.230171 0.229660 0.228252 0.195193 0.221871 0.221228 0.193649 0.271163 0.279965 0.238732 0.240892 0.282946 0.288586 0.233345 0.236151 0.236173 0.229872 0.231405 0.285961 0.285608 0.233474 0.00000 -14.08468 -14.05562 -14.03337 -10.02114 -9.98780 -9.96888 -9.96561 -9.95642 -9.95615 -9.94456 -9.94270 -9.94230 -9.93884 -9.93735 -9.93460 -9.93451 -9.93041 -9.92599 -9.92544 -9.92525 -9.92490 -9.92456 -9.92034 -9.91954 -9.91921 -9.91865 -9.91835 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78899 -18.78881 -18.77411 -14.20062 -14.09793 -14.08468 -14.05562 -14.03337 -10.02114 -9.98780 -9.96888 -9.96561 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85934 0.95082 0.90110 1.17896 1.16236 1.06053 0.37341 0.36784 0.24411 1.13276 0.85884 0.99003 0.92898 1.28794 1.05242 0.94703 0.42292 0.36805 0.23198 1.13276 0.85884 0.99025 0.92971 1.18828 1.08938 1.00916 0.36837 0.38767 0.26495 1.15935 0.83083 0.81784 0.81129 1.11844 0.91648 0.98536 0.28412 0.10857 0.11966 1.15939 0.83065 0.82951 0.81551 0.99467 1.12231 0.88982 0.15664 0.35678 0.11232 1.16016 0.82983 0.91679 0.87983 0.88738 0.87523 1.03204 0.03493 0.22094 0.21126 1.16030 0.82967 0.93692 0.84185 0.97093 0.82881 0.95676 0.08136 0.22516 0.18808 1.15966 0.83047 0.89348 0.64695 0.99970 0.96842 0.94196 0.18790 0.29537 0.05889 1.17451 0.81364 0.73240 0.58441 0.81663 0.82793 0.85250 0.03854 -0.05108 0.01328 1.17438 0.81371 0.73028 0.72014 0.88696 0.93635 0.77521 0.10691 0.30599 0.11256 1.17434 0.81380 0.74585 0.46407 0.81662 0.90843 0.87656 0.16607 -0.20026 -0.12217 1.17429 0.81413 0.73177 0.64408 0.86454 0.92397 0.85997 0.14642 0.09039 0.12423 1.17428 0.81413 0.73084 0.64388 0.95415 0.82527 0.87012 0.21649 0.02409 0.11466 1.17437 0.81385 0.75322 0.40544 0.87196 0.86903 0.85005 -0.10532 -0.17906 -0.02099 1.17440 0.81411 0.74239 0.62871 0.96425 0.78240 0.84266 0.21115 0.05965 0.11663 1.17440 0.81413 0.74304 0.62161 0.84967 0.91740 0.82213 0.14066 0.13316 0.10991 1.17440 0.81401 0.76888 0.34461 0.81767 0.79770 0.95659 -0.02773 0.17761 -0.16853 1.17436 0.81397 0.74950 0.56485 0.78641 0.94941 0.88562 0.19305 0.19400 0.08057 1.17436 0.81395 0.75178 0.56009 0.79444 0.91454 0.91308 0.21986 0.06459 0.14581 1.17438 0.81400 0.75242 0.56366 0.88685 0.89981 0.82845 0.08916 0.20172 0.19922 1.17438 0.81399 0.75143 0.56852 0.90476 0.87466 0.83579 0.19689 0.07772 0.19628 1.17431 0.81403 0.75084 0.51517 0.91987 0.80163 0.91872 0.04003 0.20837 0.08776 1.17432 0.81405 0.74824 0.57459 0.89885 0.79836 0.93406 0.02829 0.21647 0.16654 1.17440 0.81411 0.75315 0.54810 0.78792 0.91657 0.90399 0.22567 -0.04648 0.16966 1.17440 0.81410 0.75418 0.54607 0.78021 0.94334 0.88544 0.18227 0.16498 0.00284 1.17442 0.81414 0.75563 0.55123 0.78049 0.92415 0.89718 0.20409 0.03997 0.10079 1.17441 0.81413 0.75526 0.52921 0.90100 0.87712 0.82822 0.15327 0.01999 0.17930 1.17441 0.81413 0.75578 0.52851 0.88163 0.89429 0.82987 0.00421 0.16754 0.18118 1.17437 0.81400 0.75236 0.59239 0.90668 0.76796 0.94255 0.13590 0.21238 0.14448 1.17438 0.81401 0.75385 0.58196 0.92252 0.75883 0.93197 0.12824 0.19653 0.09792 1.17443 0.81416 0.75607 0.54041 0.89700 0.88624 0.81727 0.11528 0.10677 0.13095 1.17435 0.81401 0.76528 0.36129 0.78576 0.85019 0.95090 -0.04651 0.18443 -0.24168 0.51043 0.20969 0.51164 0.24237 0.51378 0.24935 0.51598 0.22381 0.50979 0.26176 0.51184 0.30023 0.51452 0.26040 0.51469 0.26045 0.51189 0.30026 0.51448 0.21384 0.51561 0.22383 0.51635 0.26070 0.51477 0.23722 0.51492 0.21070 0.50958 0.19244 0.51582 0.25455 0.51555 0.25027 0.51519 0.25070 0.51591 0.25621 0.51564 0.25558 0.50694 0.20430 0.50646 0.20538 0.51551 0.25336 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 O O O N N N N N C C 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 -0.230884 -0.220941 -0.219373 -0.151946 -0.267597 -0.048392 -0.019840 0.017211 0.197235 -0.562496 0.356700 -0.373788 -0.367890 0.567437 -0.336349 -0.326099 0.344797 -0.391733 -0.352481 -0.409671 -0.394411 -0.230718 -0.353781 -0.247088 -0.247832 -0.242092 -0.231911 -0.231557 -0.443079 -0.360196 -0.238565 0.401990 0.279871 0.245986 0.236875 0.260204 0.228442 0.187928 0.225086 0.224861 0.187846 0.271683 0.260563 0.222957 0.248017 0.274383 0.297981 0.229638 0.234183 0.234108 0.227881 0.228784 0.288767 0.288163 0.231137 0.00000 -3.26506725e+00 1.78356974e-01 -1.26550487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2990 0.4533 -3.2166 8.9121 -227.4483 -186.4754 -184.0014 15.0958 7.2118 0.1562 -28.1399 12.8330 15.3070 15.0958 7.2118 0.1562 -404.2626 -70.6385 -60.9777 -88.6045 84.8117 -49.6291 6.4632 -21.7322 25.4253 23.7457 -12636.1582 -4533.0612 -2915.1523 1054.3358 -326.8849 52.3683 432.3459 -95.3348 181.3212 -2648.4606 -2314.3637 -1198.7299 66.7915 -70.9329 122.8831 0 -1425.7742316 4.154E-9 1.909E-5 -20.9213528,9.5410057,11.3803471,11.2233524,5.3618253,0.1161152 C01 [X(C24H23N5O3)] -3.2650673 0.178357 -1.2655049 @ 0.000004071 -0.000014990 -0.000000337 0.000023415 -0.000027275 -0.000050526 0.000035540 -0.000016541 0.000042994 -0.000002677 0.000007284 -0.000051898 -0.000012880 0.000035643 0.000055859 0.000024926 0.000047793 0.000009439 -0.000002890 -0.000031457 -0.000044597 -0.000063118 0.000034132 0.000000772 0.000061285 -0.000009599 0.000033204 -0.000043894 -0.000088281 0.000005693 -0.000011252 0.000002460 -0.000007221 -0.000019626 0.000007045 0.000041811 0.000007567 -0.000004215 0.000025258 -0.000009515 0.000076877 -0.000046060 0.000004109 0.000007477 0.000000052 -0.000002992 -0.000001288 0.000005732 -0.000022494 0.000002362 -0.000032541 0.000000330 -0.000011942 -0.000002997 -0.000001346 0.000024877 -0.000003710 0.000023074 -0.000003639 0.000012188 -0.000015387 -0.000022503 0.000005300 0.000013937 0.000004012 0.000000279 0.000012394 -0.000012212 0.000003361 -0.000006644 0.000016523 0.000003400 -0.000005576 -0.000000983 -0.000014770 0.000002871 -0.000011639 0.000007725 -0.000002967 -0.000011349 0.000008151 0.000022674 0.000002032 0.000013096 -0.000012483 -0.000002092 0.000001313 -0.000012830 0.000002412 -0.000000463 -0.000003950 0.000017109 -0.000006363 0.000007413 -0.000011667 -0.000001483 0.000004922 0.000014984 -0.000003997 0.000008446 -0.000009370 -0.000001453 0.000005579 -0.000001264 -0.000004478 0.000002646 -0.000011779 -0.000001597 0.000009767 -0.000000394 -0.000002222 0.000000344 -0.000002595 0.000005416 0.000000173 -0.000002271 0.000003731 0.000000417 -0.000003605 0.000003346 0.000005679 0.000003243 0.000000214 -0.000008326 -0.000001330 0.000001823 0.000001509 -0.000005237 -0.000004070 -0.000003326 0.000004279 0.000000497 0.000001465 -0.000000491 0.000003219 -0.000002113 -0.000001548 -0.000002632 -0.000000611 -0.000002032 -0.000000303 -0.000000057 0.000003299 -0.000000218 -0.000004122 0.000002418 0.000002032 -0.000001441 0.000004527 -0.000002974 -0.000000787 0.000003893 -0.000000178 -0.000005749 0.000003039 -0.000001224 -0.000002508 -0.000001108 -0.000001875 0.000000636 -0.000007128 -0.000000880 -0.000003631 0.000004103 -0.000004839 406.28849999999966 AuxInfo=1/0/N:31,26,27,28,24,25,20,21,18,19,22,23,29,30,12,13,15,16,14,11,17,32,10,9,6,7,4,5,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:55OO1O1NNN2N2NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s3;s4s5;s6s9;s9;s4;s4;s10;s1s12;s1s13;s5;s11;s11;s14;s14;s17;s17;s18;s19;s24s25;s20;s21;s22;s23;s27s28;s8s29s30;s10;s12;s12;s13;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000281047 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H23N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.28849999999966 0 1 AuxInfo=1/0/N:31,26,27,28,24,25,20,21,18,19,22,23,29,30,12,13,15,16,14,11,17,32,10,9,6,7,4,5,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:55OO1O1NNN2N2NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s3;s4s5;s6s9;s9;s4;s4;s10;s1s12;s1s13;s5;s11;s11;s14;s14;s17;s17;s18;s19;s24s25;s20;s21;s22;s23;s27s28;s8s29s30;s10;s12;s12;s13;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18917.inp" -scrdir="/scratch/" chk=000281047-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281047 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 16 16 16 14 14 14 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000419 0.000071 0.098925 0.023347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.417152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3233.2904787337 366 860 366 113 113 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 55 55 55 1.00e+00 60 F C24H23N5O3 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 0 406.28849999999966 AuxInfo=1/0/N:31,26,27,28,24,25,20,21,18,19,22,23,29,30,12,13,15,16,14,11,17,32,10,9,6,7,4,5,8,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:55OO1O1NNN2N2NCCC3CCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s2s3;s4s5;s6s9;s9;s4;s4;s10;s1s12;s1s13;s5;s11;s11;s14;s14;s17;s17;s18;s19;s24s25;s20;s21;s22;s23;s27s28;s8s29s30;s10;s12;s12;s13;s13;s15;s15;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1882125 0.0981421 0.0865423 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= 28441 NPrTT= 146811 LenC2= 23969 LenP2D= 73336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 366 RedAO= T EigKep= 4.04D-04 NBF= 366 NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366 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= 344 345 345 345 346 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1425.20981740517 -1425.27562161682 -0.065804211644 -1423.49721642850 1.778405188318 -1423.25677055498 0.240445873518 -1423.25699007947 -0.000219524494 -1419.82736612668 3.429623952798 -1421.73600979533 -1.908643668654 -1388.96206286667 32.773946928659 -1422.50610804463 -33.544045177958 -1425.37104490178 -2.864936857150 -1425.64650429365 -0.275459391871 -1425.69258536535 -0.046081071696 -1425.75846933602 -0.065883970678 -1425.77061633792 -0.012147001895 -1425.77207613209 -0.001459794167 -1425.77386152197 -0.001785389883 -1425.77412017443 -0.000258652461 -1425.77416488711 -0.000044712685 -1425.77418837752 -0.000023490405 -1425.77419169049 -0.000003312973 -1425.77419215434 -0.000000463846 -1425.77419220298 -0.000000048647 -1425.77419220871 -0.000000005728 -1425.77419220903 -0.000000000313 -1425.77419220896 0.000000000065 -1425.77419220909 -0.000000000131 -1425.77419221 26 1.418968219012e+03 -9.786746666317e+03 3.708713776363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 425524 IEndB= 425524 NGot= 402653184 MDV= 402378623 LenX= 402378623 LenY= 402244226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652264 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.86D-14 1.00D-09 XBig12= 1.49D+03 2.27D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.86D-14 1.00D-09 XBig12= 8.31D+02 6.56D+00. 165 vectors produced by pass 2 Test12= 2.86D-14 1.00D-09 XBig12= 1.89D+00 1.28D-01. 165 vectors produced by pass 3 Test12= 2.86D-14 1.00D-09 XBig12= 2.17D-03 4.02D-03. 125 vectors produced by pass 4 Test12= 2.86D-14 1.00D-09 XBig12= 4.70D-07 5.81D-05. 26 vectors produced by pass 5 Test12= 2.86D-14 1.00D-09 XBig12= 3.92D-11 8.78D-07. 3 vectors produced by pass 6 Test12= 2.86D-14 1.00D-09 XBig12= 1.75D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 814 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 431.208 22.283 268.599 6.039 -0.318 273.424 846.290 107.420 509.388 -8.015 6.512 642.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT23529.400S 2018-03-24T06:02:59.000+01:00 -18.78899 -18.78881 -18.77409 -14.20063 -14.09794 -14.08469 -14.05562 -14.03339 -10.02114 -9.98780 -9.96888 -9.96561 -9.95642 -9.95614 -9.94457 -9.94270 -9.94229 -9.93884 -9.93735 -9.93461 -9.93451 -9.93040 -9.92599 -9.92544 -9.92525 -9.92491 -9.92456 -9.92035 -9.91955 -9.91921 -9.91866 -9.91835 -1.09705 -1.01969 -0.95013 -0.94138 -0.88723 -0.86164 -0.80964 -0.80334 -0.79233 -0.75538 -0.73725 -0.72104 -0.71032 -0.70519 -0.69537 -0.68837 -0.68209 -0.65904 -0.64247 -0.61238 -0.60216 -0.59059 -0.57148 -0.56816 -0.56165 -0.55876 -0.54163 -0.53494 -0.52492 -0.50956 -0.49983 -0.48326 -0.48078 -0.47032 -0.45854 -0.45466 -0.44572 -0.43973 -0.43719 -0.43417 -0.42746 -0.42410 -0.41988 -0.41824 -0.41597 -0.40864 -0.40440 -0.40025 -0.39578 -0.39427 -0.39233 -0.38706 -0.38366 -0.37936 -0.37590 -0.36739 -0.35250 -0.34552 -0.33576 -0.33552 -0.33210 -0.32982 -0.32706 -0.32027 -0.31968 -0.31391 -0.30116 -0.29074 -0.27475 -0.26209 -0.25945 -0.25420 -0.24923 -0.24725 -0.23953 -0.23653 -0.23410 -0.22820 -0.22208 -0.22000 -0.19919 -0.13048 -0.09813 -0.06882 -0.06476 -0.05927 -0.05485 -0.04435 -0.03457 0.03614 0.04805 0.05206 0.05884 0.06371 0.06812 0.07251 0.07691 0.07952 0.08478 0.08560 0.09159 0.09663 0.10542 0.11014 0.11250 0.11595 0.11780 0.12134 0.12318 0.12393 0.12853 0.12932 0.13515 0.13868 0.14229 0.14700 0.15221 0.15330 0.15700 0.15790 0.15948 0.16696 0.17303 0.17624 0.17855 0.18474 0.18816 0.19186 0.19686 0.19821 0.20250 0.20837 0.21648 0.21953 0.22568 0.22675 0.23079 0.24201 0.24560 0.24781 0.25211 0.25817 0.26096 0.26581 0.27009 0.27664 0.28379 0.28722 0.29616 0.29896 0.30176 0.30832 0.31188 0.31760 0.31995 0.32159 0.32662 0.32896 0.33195 0.33508 0.33735 0.34161 0.34331 0.34465 0.35152 0.35304 0.35510 0.35798 0.36131 0.36313 0.36357 0.37110 0.37933 0.38480 0.38493 0.39028 0.39215 0.40065 0.40177 0.40518 0.41005 0.41384 0.41824 0.41955 0.42055 0.42960 0.43411 0.43891 0.44908 0.45684 0.46129 0.46713 0.46864 0.47102 0.47942 0.48120 0.48587 0.50010 0.50665 0.51467 0.53135 0.53604 0.54080 0.54643 0.55911 0.56311 0.57228 0.57968 0.58506 0.58928 0.59367 0.60321 0.60905 0.61539 0.62084 0.62354 0.63298 0.63893 0.64063 0.65354 0.66375 0.66771 0.67058 0.67437 0.68370 0.68952 0.69591 0.70681 0.71445 0.71685 0.71864 0.74336 0.75141 0.77001 0.78406 0.80283 0.80915 0.82281 0.82508 0.84122 0.86175 0.86941 0.87741 0.88620 0.89357 0.89833 0.90327 0.91186 0.91580 0.92152 0.93375 0.94189 0.95058 0.95471 0.96048 0.98177 0.99261 0.99488 1.00878 1.01559 1.02470 1.04113 1.04895 1.05533 1.06693 1.07488 1.08844 1.09239 1.10765 1.11108 1.11812 1.12920 1.14050 1.15235 1.16215 1.18253 1.18499 1.19329 1.20567 1.22289 1.25019 1.26369 1.26762 1.27969 1.30693 1.32616 1.33264 1.36794 1.39461 1.39593 1.42006 1.43760 1.47805 1.50322 1.51450 1.52626 1.54063 1.55123 1.61783 1.64676 1.71244 1.76256 22.26728 22.30623 22.36422 22.46784 22.52244 22.53946 22.54270 22.54312 22.54887 22.55746 22.55913 22.59659 22.60277 22.61231 22.64886 22.65587 22.67276 22.67888 22.69342 22.70648 22.71961 22.75609 22.75895 22.78609 31.32497 31.35815 31.51346 31.54503 31.59824 41.45903 41.51204 41.56820 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 O O O N N N N N C C 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 -0.230913 -0.220925 -0.219375 -0.151863 -0.267875 -0.048407 -0.019875 0.017249 0.197488 -0.562594 0.356768 -0.373838 -0.368034 0.567599 -0.336305 -0.326030 0.345099 -0.391809 -0.352640 -0.409792 -0.394469 -0.230903 -0.353647 -0.247022 -0.247833 -0.242070 -0.231904 -0.231611 -0.442984 -0.360264 -0.238484 0.401852 0.279866 0.245985 0.236891 0.260192 0.228466 0.187915 0.225073 0.224857 0.187814 0.271736 0.260624 0.223015 0.248010 0.274374 0.297913 0.229626 0.234201 0.234105 0.227899 0.228801 0.288754 0.288174 0.231119 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 25 26 27 28 29 30 31 32 O O O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.230913 -0.220925 -0.219375 -0.151863 -0.267875 -0.048407 -0.019875 0.017249 0.197488 -0.282728 0.356768 0.109039 0.120623 0.567599 0.076683 0.086642 0.345099 -0.120073 -0.092016 -0.186777 -0.146459 0.043471 -0.055734 -0.017396 -0.013631 -0.007966 -0.004005 -0.002810 -0.154230 -0.072090 -0.007365 0.401852 0.00000 3.35295012e+00 2.87377881e-01 9.84219378e-01 4.31208317e+02 2.22834316e+01 2.68599107e+02 6.03937895e+00 -3.18246128e-01 2.73424063e+02 -7.0879 -3.0394 -0.0005 0.0003 0.0006 4.2616 17.2645 30.2043 35.8591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2252 30.1778 35.8388 45.4952 52.3608 59.0877 70.2493 74.1351 82.6266 97.3718 118.0119 125.7921 152.6643 165.0473 196.1383 210.0705 229.0553 233.0245 246.5948 254.7901 271.6718 285.4241 306.9733 329.1793 331.8776 375.9173 380.1648 403.1014 413.3137 420.6173 423.8661 454.3652 467.4327 477.2695 495.1864 509.7182 512.2753 521.6007 541.5492 577.1121 615.0503 617.4640 623.6896 641.7959 651.6408 667.4114 668.4520 682.4669 700.3449 710.9792 732.5534 741.7940 762.7393 774.7804 789.3279 794.5533 819.2344 839.8117 844.4890 849.2018 856.4193 864.5019 867.4435 870.1932 896.4957 918.7114 925.4680 940.8818 943.6208 965.3264 975.6713 985.8673 991.1054 992.2591 993.7379 995.5873 996.6377 999.3718 1003.3943 1004.7551 1019.7409 1024.8281 1031.9527 1036.9455 1055.5612 1082.8883 1085.2029 1087.4912 1092.8374 1100.1280 1122.7148 1128.3523 1146.8023 1174.5301 1174.9001 1181.4241 1189.3332 1193.8574 1196.1311 1201.7253 1212.0999 1227.0037 1229.8084 1264.7477 1275.3085 1286.1629 1301.5322 1308.0292 1313.8321 1318.5607 1338.0591 1346.5527 1349.9025 1350.5289 1367.7252 1375.5302 1378.9312 1381.5223 1389.0547 1415.0717 1437.4218 1440.7816 1444.5730 1445.0698 1452.3488 1457.0217 1470.0479 1482.1820 1483.9909 1485.5647 1582.0381 1589.8228 1595.4314 1608.8991 1612.5814 1613.4987 2924.3373 2941.4900 2951.1346 2955.0827 3054.5080 3071.2507 3075.0896 3084.1054 3087.1627 3119.0620 3127.6812 3128.6347 3135.0462 3140.3643 3146.6079 3150.8708 3154.7338 3166.4005 3168.6415 3175.9276 3176.2752 3199.3601 3202.0933 6.7569 5.4589 4.4380 7.0867 5.0579 5.6525 4.1311 5.7954 5.3408 3.4363 6.1302 5.3333 5.8383 6.8292 6.8384 5.5413 3.3337 4.7842 4.1052 5.6466 4.6695 4.8388 3.6213 3.9938 4.9766 4.0614 4.1213 2.7922 2.9591 3.0667 2.4567 5.1194 3.2997 8.4862 3.8115 5.1760 3.7368 4.9617 3.7762 3.7748 6.3838 6.3366 7.1056 6.9141 5.3748 3.7117 3.7147 7.9766 1.7942 2.0147 5.0447 2.9196 1.8725 3.7200 7.0879 4.2584 4.4438 1.3036 1.6007 1.2799 4.0518 1.5701 2.1519 1.7456 3.0138 4.2809 1.5659 2.0142 3.1915 5.4224 1.4030 1.3848 5.8158 5.1949 1.4575 1.8770 2.7156 1.8368 1.3302 1.4505 2.5493 2.7424 2.1316 2.4197 1.8593 2.4858 2.6320 1.6558 2.0696 3.0066 1.3277 2.3348 4.5524 1.0552 1.0548 1.5074 1.1451 1.1198 1.1369 1.3830 2.8268 3.5505 1.9470 1.4121 1.3202 1.4896 1.3257 2.1438 2.0477 1.3764 1.2717 1.3589 1.4825 3.5473 1.4939 1.6190 4.7781 3.7559 5.7557 6.5231 2.2251 4.0872 1.5546 1.2669 1.0968 1.1437 1.1110 2.2756 2.3984 2.4642 8.1257 6.2152 6.0067 6.3821 6.0924 6.0248 1.0701 1.0688 1.0669 1.0664 1.0848 1.0902 1.0942 1.0950 1.0968 1.0874 1.0852 1.0862 1.0875 1.0915 1.0923 1.0960 1.0957 1.1015 1.1013 1.0899 1.0899 1.0946 1.0953 0.0012 0.0029 0.0034 0.0086 0.0082 0.0116 0.0120 0.0188 0.0215 0.0192 0.0503 0.0497 0.0802 0.1096 0.1550 0.1441 0.1031 0.1531 0.1471 0.2160 0.2031 0.2323 0.2011 0.2550 0.3229 0.3381 0.3509 0.2673 0.2978 0.3197 0.2601 0.6227 0.4248 1.1389 0.5507 0.7923 0.5778 0.7953 0.6525 0.7407 1.4228 1.4234 1.6285 1.6780 1.3447 0.9741 0.9779 2.1889 0.5185 0.6000 1.5950 0.9465 0.6418 1.3157 2.6019 1.5840 1.7572 0.5417 0.6726 0.5438 1.7509 0.6914 0.9540 0.7788 1.4271 2.1288 0.7902 1.0506 1.6743 2.9771 0.7869 0.7930 3.3659 3.0135 0.8480 1.0962 1.5893 1.0809 0.7890 0.8627 1.5619 1.6970 1.3374 1.5329 1.2205 1.7174 1.8262 1.1537 1.4563 2.1440 0.9860 1.7514 3.5275 0.8577 0.8579 1.2397 0.9543 0.9404 0.9583 1.1768 2.4469 3.1494 1.7350 1.3308 1.2651 1.4519 1.3232 2.1611 2.0826 1.4099 1.3415 1.4517 1.5916 3.8120 1.6465 1.8048 5.3529 4.2236 6.5432 7.6959 2.7087 4.9989 1.9114 1.5588 1.3631 1.4306 1.4146 2.9455 3.1119 3.2042 11.9824 9.2555 9.0084 9.7336 9.3343 9.2412 5.3918 5.4487 5.4744 5.4865 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