Gaussian 09 GINC-KIMIK2021 CBGUSER 000241225 EM64L-G09RevD.01 19-Jan-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 360.2796999999997 0 1 AuxInfo=1/0/N:17,29,28,26,27,24,25,22,23,20,21,12,16,15,10,7,13,14,8,19,18,6,5,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55OONNC3C3CC3C3CC3C3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5;s1s6s8;s4s6;s2s5;s6s11;s2s3;s1s4;s3;s4;s8;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s7;s7;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8132.inp" -scrdir="/scratch/" chk=000241225.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241225 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 9 14 11 13 7 13 15 10 14 16 7 8 11 9 10 12 30 31 9 17 32 33 12 34 35 36 37 38 18 39 40 19 41 42 43 44 45 20 21 22 23 24 46 25 47 26 48 27 49 28 50 28 51 29 52 29 53 54 55 1.391 1.448 1.3837 1.4502 1.499 1.4873 1.4986 1.4984 1.4892 1.4987 1.5039 1.403 1.4095 1.4041 1.504 1.3982 1.1192 1.1135 1.4131 1.491 1.1196 1.1136 1.3994 1.087 1.11 1.1085 1.1099 1.1083 1.5113 1.1175 1.1132 1.5113 1.1174 1.1132 1.1002 1.1031 1.0974 1.4033 1.4021 1.4033 1.402 1.3964 1.0924 1.3984 1.0875 1.3964 1.0923 1.3984 1.0875 1.3994 1.089 1.3978 1.0885 1.3994 1.089 1.3978 1.0885 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 13 10 10 14 7 7 8 9 9 10 3 3 3 5 5 30 5 5 9 1 1 6 4 4 4 6 6 32 2 2 5 6 6 11 2 2 2 3 3 35 1 1 1 4 4 37 3 3 3 18 18 39 4 4 4 19 19 41 8 8 8 43 43 44 15 15 20 16 16 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 14 13 13 15 15 14 16 16 8 11 11 10 12 12 5 30 31 30 31 31 9 17 17 6 8 8 6 32 33 32 33 33 5 12 12 11 34 34 3 35 36 35 36 36 4 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 20 21 21 22 23 23 24 46 46 25 47 47 26 48 48 27 49 49 28 50 50 28 51 51 29 52 52 29 53 53 25 54 54 27 55 55 114.9714 115.8 111.3995 111.9646 111.0093 111.3984 111.8778 110.9784 121.2877 119.9408 118.7595 120.7467 118.8575 120.3955 111.0513 106.1557 113.2299 109.4946 109.7794 106.9369 117.9354 121.9581 120.1025 121.7063 115.3545 122.9164 111.3395 106.1321 113.3329 109.386 109.6993 106.7305 122.4797 114.5165 122.998 118.478 121.7611 119.7542 109.26 101.564 106.9148 110.662 115.3417 112.0834 109.1952 101.4974 107.4386 110.4667 115.1672 112.1022 110.6127 107.7805 112.7586 108.1084 110.7779 106.5687 110.625 107.7143 112.7917 108.1347 110.7726 106.5659 111.0804 111.6068 111.9352 106.6796 107.9639 107.3233 120.3274 119.8425 119.812 120.3113 119.8594 119.8116 119.9966 119.4619 120.5363 119.9216 120.447 119.6313 119.9979 119.4617 120.5349 119.9216 120.4477 119.6307 120.1864 119.8287 119.9848 120.2315 119.7892 119.9794 120.1854 119.8331 119.9816 120.232 119.7882 119.9798 119.8512 120.0416 120.1072 119.8509 120.0422 120.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 13 13 11 11 11 13 13 13 15 15 15 7 7 7 15 15 15 7 7 7 13 13 13 14 14 14 16 16 16 10 10 10 16 16 16 10 10 10 14 14 14 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 12 12 9 9 9 12 12 12 9 9 10 10 5 5 17 17 5 5 5 9 9 9 2 2 5 5 3 3 39 39 40 40 4 4 41 41 42 42 15 15 21 21 15 15 20 20 16 16 23 23 16 16 22 22 18 18 46 46 18 18 47 47 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27 27 9 9 14 14 14 11 11 13 13 13 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 19 19 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 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 8 4 37 38 5 12 3 35 36 5 30 31 5 30 31 2 35 36 2 35 36 18 39 40 18 39 40 6 32 33 6 32 33 1 37 38 1 37 38 19 41 42 19 41 42 3 30 31 3 30 31 9 17 9 17 2 12 2 12 1 8 1 8 4 32 33 4 32 33 11 34 11 34 1 6 1 6 43 44 45 43 44 45 6 34 6 34 20 21 20 21 20 21 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 28 51 28 51 29 52 29 52 29 53 29 53 25 54 25 54 24 54 24 54 27 55 27 55 26 55 26 55 20.4183 -161.2706 -51.8686 -168.5252 73.6768 15.9807 -164.87 -48.1502 -165.0874 77.3109 -45.2378 -164.1705 78.8036 -170.2152 70.8521 -46.1738 63.8196 174.8407 -56.6107 -170.6708 -59.6497 68.8989 -63.5193 178.4884 61.1474 171.2878 53.2955 -64.0456 -42.4178 -161.3629 81.8212 -167.2878 73.7671 -43.0488 63.868 174.6745 -57.0752 -170.7601 -59.9536 68.2967 -63.0872 178.9213 61.6067 171.8101 53.8186 -63.496 -165.8923 -48.9859 68.1253 12.8333 129.7397 -113.1491 177.6655 -1.6038 -1.0749 179.6559 2.3783 -176.6988 -178.8639 2.059 0.7576 -177.4243 -179.4367 2.3814 10.8856 127.8673 -115.3807 -168.9172 -51.9354 64.8166 -1.3882 179.5522 178.4182 -0.6414 -179.3995 -1.1111 -0.1162 178.1723 66.0424 -175.0416 -54.7259 -113.2113 5.7047 126.0203 -179.9386 -0.8596 -0.7943 178.2847 -47.5043 134.0467 70.2874 -108.1616 -173.2911 8.2599 -47.8413 133.6884 69.8929 -108.5773 -173.6764 7.8534 -178.4302 2.4014 0.0192 -179.1491 178.2333 -1.675 -0.2237 179.868 -178.4503 2.4006 0.0206 -179.1284 178.2553 -1.7 -0.2227 179.822 0.1938 -179.8161 179.3531 -0.6568 0.2165 -179.8335 -179.8745 0.0756 0.1945 -179.7772 179.3343 -0.6374 0.2108 -179.8767 -179.8336 0.079 -0.2017 179.8314 179.8082 -0.1587 -0.004 179.9629 -179.9539 0.013 -0.2071 179.8698 179.7646 -0.1585 0.0039 179.927 -179.9084 0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 330 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= 25651 NPrTT= 130992 LenC2= 19451 LenP2D= 58576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.36D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00238 0.00541 0.00633 0.00710 0.00729 0.00757 0.00929 0.01162 0.01409 0.01486 0.01499 0.01509 0.01576 0.01606 0.01623 0.01781 0.01805 0.01979 0.02019 0.02062 0.02064 0.02083 0.02088 0.02096 0.02100 0.02104 0.02106 0.02107 0.02109 0.02113 0.02114 0.02117 0.02117 0.02122 0.02125 0.02143 0.02217 0.04341 0.04395 0.04888 0.04999 0.06025 0.06202 0.06364 0.06437 0.06733 0.06758 0.07245 0.07277 0.07305 0.07348 0.09640 0.09694 0.09953 0.09992 0.10064 0.10217 0.11589 0.11636 0.11843 0.12052 0.13294 0.13354 0.15849 0.15986 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16018 0.16023 0.16055 0.16985 0.17239 0.18806 0.18874 0.20534 0.21012 0.21997 0.22000 0.22010 0.22021 0.22514 0.23050 0.23508 0.23622 0.23805 0.24189 0.24748 0.24809 0.24931 0.25128 0.25409 0.25754 0.29337 0.31057 0.31155 0.31389 0.31454 0.31508 0.31628 0.31653 0.31828 0.31840 0.32208 0.32224 0.32253 0.32276 0.32566 0.32590 0.32610 0.32731 0.32798 0.32836 0.33090 0.33290 0.33371 0.33683 0.33979 0.34086 0.34559 0.34640 0.34931 0.34948 0.34986 0.35008 0.35056 0.35076 0.35101 0.35153 0.35208 0.36923 0.37291 0.39374 0.41370 0.41638 0.41662 0.41712 0.41758 0.42776 0.43390 0.45048 0.45379 0.45474 0.45555 0.45623 0.45809 0.45899 0.45936 0.46103 0.46281 0.46717 0.49032 RFO step: Lambda=-1.22250344D-07. 1 2 3 0.00197078 0.00000139 0.00000000 0.00000077 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A103 A104 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 2.68311 2.78972 2.67518 2.78982 2.78883 2.74667 2.78143 2.78926 2.74728 2.78207 2.88023 2.68345 2.68566 2.68517 2.88191 2.66237 2.08935 2.12201 2.68293 2.86725 2.08793 2.11982 2.65970 2.06986 2.08050 2.11603 2.08068 2.11608 2.89010 2.09588 2.11487 2.89011 2.09611 2.11492 2.09374 2.07861 2.09100 2.67802 2.67606 2.67830 2.67585 2.66862 2.07115 2.67230 2.07456 2.66849 2.07126 2.67250 2.07452 2.67465 2.07129 2.67169 2.07121 2.67449 2.07127 2.67176 2.07121 2.07098 2.07098 1.96280 1.95923 1.95469 2.01800 2.04135 1.94789 2.01797 2.04053 2.10146 2.09954 2.08197 2.11320 2.06917 2.10075 1.92734 1.89256 1.94749 1.91538 1.92498 1.85432 2.07437 2.11100 2.09768 2.11677 2.04109 2.12518 1.92399 1.89349 1.94645 1.91339 1.92163 1.86357 2.13354 2.03688 2.11268 2.10128 2.11021 2.07166 1.92807 1.84681 1.85948 1.92813 1.97483 1.92106 1.93007 1.84499 1.85933 1.92817 1.97442 1.92132 1.97137 1.87114 1.96111 1.90054 1.89658 1.85881 1.96868 1.87200 1.96114 1.90130 1.89728 1.85937 1.94103 1.92988 1.94674 1.88174 1.86739 1.89449 2.10431 2.10023 2.07790 2.10244 2.10184 2.07829 2.10198 2.06759 2.11356 2.10531 2.08763 2.09025 2.10189 2.06778 2.11342 2.10490 2.08782 2.09046 2.09907 2.09062 2.09349 2.09522 2.09277 2.09517 2.09887 2.09090 2.09342 2.09525 2.09270 2.09522 2.08685 2.09857 2.09775 2.08713 2.09862 2.09741 0.30215 -2.85705 -0.90114 -2.98840 1.25096 0.29065 -2.86426 -0.88903 -2.97625 1.26247 -0.78043 -2.87961 1.36716 3.10477 1.00560 -1.03082 1.17654 -3.06922 -0.90647 -2.71940 -0.68197 1.48079 -1.20873 2.98090 0.94450 2.71418 0.62063 -1.41578 -0.78359 -2.87889 1.35662 3.11066 1.01536 -1.03232 1.18204 -3.06472 -0.90190 -2.72275 -0.68632 1.47650 -1.20168 2.98805 0.95042 2.73332 0.63987 -1.39776 -2.93757 -0.85214 1.18497 0.18157 2.26700 -1.97907 3.09600 -0.02796 -0.02337 3.13585 0.05895 -3.06876 -3.10484 0.05064 0.04648 -3.07665 -3.10777 0.05228 0.19092 2.27417 -1.96380 -2.93778 -0.85453 1.19069 -0.02477 3.12645 3.10425 -0.02771 3.13126 -0.02803 -0.02783 3.09607 1.19296 -3.00016 -0.89021 -1.93077 0.15929 2.26924 3.12851 -0.02250 -0.02623 3.10595 -0.63587 2.54768 1.44073 -1.65891 -2.82439 0.35916 -0.64642 2.53340 1.43007 -1.67329 -2.83359 0.34623 -3.09435 0.05893 0.00582 -3.12409 3.08995 -0.05326 -0.01032 3.12966 -3.09769 0.05863 0.00618 -3.12068 3.09398 -0.05029 -0.00991 3.12901 0.00243 -3.13982 3.13203 -0.01023 0.00657 -3.14155 -3.13341 0.00166 0.00154 -3.13865 3.12801 -0.01218 0.00591 3.14059 -3.13300 0.00168 -0.00626 3.14073 3.13600 -0.00020 0.00179 3.13798 -3.13327 0.00293 -0.00561 -3.14056 3.13458 -0.00037 0.00191 3.13686 -3.13276 0.00219 0.00010 0.00002 0.00007 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 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0.00001 0.00001 -0.00003 0.00006 -0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00014 -0.00004 0.00003 0.00021 0.00018 0.00025 0.00032 0.00056 0.00004 0.00003 -0.00008 0.00008 -0.00006 -0.00002 -0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00006 0.00000 -0.00002 0.00002 -0.00007 -0.00001 0.00007 0.00006 -0.00011 0.00017 -0.00011 -0.00001 -0.00001 -0.00003 -0.00008 0.00010 -0.00004 0.00003 0.00000 0.00007 0.00008 -0.00003 0.00003 -0.00020 0.00007 -0.00003 0.00007 -0.00009 -0.00001 -0.00002 0.00008 -0.00002 -0.00009 0.00002 0.00002 0.00004 0.00004 0.00005 -0.00008 0.00002 0.00003 0.00002 -0.00005 -0.00001 -0.00004 0.00000 -0.00007 0.00009 0.00004 0.00000 -0.00007 0.00008 -0.00006 0.00008 -0.00001 -0.00005 -0.00002 0.00007 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 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-0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00009 -0.00002 0.00011 0.00000 0.00007 0.00014 -0.00017 -0.00003 -0.00001 -0.00005 -0.00009 0.00013 -0.00001 -0.00003 0.00004 0.00000 0.00009 0.00005 0.00015 -0.00023 -0.00004 -0.00001 0.00006 -0.00004 0.00010 -0.00008 -0.00003 -0.00022 -0.00017 0.00009 0.00015 0.00010 0.00006 -0.00009 -0.00016 0.00007 0.00009 0.00006 0.00003 -0.00006 -0.00005 -0.00004 0.00000 0.00008 0.00008 -0.00017 0.00014 0.00004 -0.00014 0.00015 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00053 0.00043 -0.00065 -0.00080 -0.00078 -0.00006 -0.00017 -0.00013 -0.00035 -0.00037 -0.00045 -0.00038 -0.00051 -0.00074 -0.00067 -0.00080 0.00043 0.00063 0.00052 0.00073 0.00093 0.00082 0.00117 0.00122 0.00120 0.00103 0.00109 0.00107 0.00059 0.00076 0.00064 -0.00071 -0.00054 -0.00066 0.00017 0.00029 0.00028 0.00139 0.00151 0.00150 0.00035 0.00039 0.00041 -0.00084 -0.00079 -0.00077 0.00041 0.00042 0.00044 0.00037 0.00038 0.00040 -0.00006 0.00005 -0.00002 0.00009 -0.00008 0.00002 -0.00012 -0.00002 0.00011 0.00022 -0.00008 0.00002 -0.00072 -0.00074 -0.00087 -0.00052 -0.00054 -0.00067 -0.00006 0.00000 -0.00025 -0.00019 0.00012 0.00002 0.00001 -0.00009 0.00145 0.00137 0.00141 0.00157 0.00148 0.00153 0.00016 0.00010 0.00006 -0.00001 -0.00030 -0.00059 -0.00054 -0.00083 -0.00033 -0.00062 -0.00193 -0.00199 -0.00212 -0.00218 -0.00201 -0.00207 -0.00017 0.00006 0.00011 0.00034 0.00015 0.00022 -0.00013 -0.00006 -0.00004 0.00028 0.00002 0.00034 0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00008 -0.00029 -0.00031 0.00008 -0.00005 0.00001 -0.00012 -0.00001 -0.00006 -0.00034 -0.00039 -0.00001 -0.00007 -0.00003 -0.00008 0.00001 0.00009 0.00003 0.00012 -0.00002 -0.00011 0.00011 0.00002 -0.00001 -0.00005 0.00004 0.00000 0.00002 0.00006 0.00008 0.00012 2.68344 2.78979 2.67540 2.78976 2.78885 2.74674 2.78147 2.78919 2.74717 2.78206 2.88030 2.68344 2.68566 2.68517 2.88196 2.66242 2.08936 2.12200 2.68289 2.86733 2.08796 2.11980 2.65964 2.06985 2.08051 2.11596 2.08071 2.11602 2.89005 2.09588 2.11480 2.89012 2.09610 2.11488 2.09373 2.07860 2.09096 2.67811 2.67598 2.67837 2.67580 2.66857 2.07114 2.67232 2.07456 2.66843 2.07126 2.67254 2.07451 2.67469 2.07129 2.67166 2.07120 2.67453 2.07127 2.67171 2.07120 2.07098 2.07098 1.96251 1.95913 1.95448 2.01821 2.04154 1.94800 2.01830 2.04105 2.10154 2.09958 2.08185 2.11332 2.06905 2.10074 1.92725 1.89264 1.94752 1.91533 1.92496 1.85437 2.07439 2.11103 2.09763 2.11668 2.04107 2.12529 1.92399 1.89356 1.94659 1.91322 1.92160 1.86357 2.13350 2.03680 2.11281 2.10127 2.11018 2.07170 1.92808 1.84690 1.85953 1.92827 1.97461 1.92102 1.93006 1.84505 1.85930 1.92827 1.97434 1.92129 1.97115 1.87098 1.96119 1.90069 1.89669 1.85887 1.96859 1.87184 1.96121 1.90139 1.89733 1.85940 1.94097 1.92983 1.94670 1.88174 1.86748 1.89457 2.10414 2.10037 2.07794 2.10230 2.10199 2.07828 2.10195 2.06757 2.11361 2.10529 2.08764 2.09026 2.10188 2.06777 2.11344 2.10491 2.08781 2.09046 2.09906 2.09064 2.09349 2.09522 2.09275 2.09520 2.09888 2.09092 2.09339 2.09524 2.09270 2.09522 2.08687 2.09857 2.09773 2.08713 2.09861 2.09743 0.30268 -2.85661 -0.90179 -2.98920 1.25018 0.29058 -2.86443 -0.88916 -2.97660 1.26210 -0.78088 -2.87999 1.36665 3.10404 1.00493 -1.03162 1.17697 -3.06859 -0.90595 -2.71867 -0.68104 1.48160 -1.20756 2.98213 0.94570 2.71521 0.62172 -1.41471 -0.78300 -2.87813 1.35726 3.10995 1.01482 -1.03297 1.18220 -3.06443 -0.90162 -2.72136 -0.68480 1.47800 -1.20133 2.98845 0.95084 2.73248 0.63908 -1.39853 -2.93716 -0.85172 1.18541 0.18194 2.26739 -1.97867 3.09594 -0.02791 -0.02339 3.13595 0.05886 -3.06873 -3.10497 0.05062 0.04660 -3.07643 -3.10785 0.05230 0.19020 2.27343 -1.96467 -2.93830 -0.85508 1.19001 -0.02483 3.12645 3.10400 -0.02790 3.13137 -0.02801 -0.02782 3.09598 1.19441 -2.99879 -0.88880 -1.92920 0.16078 2.27077 3.12867 -0.02240 -0.02617 3.10594 -0.63617 2.54709 1.44018 -1.65975 -2.82472 0.35854 -0.64835 2.53141 1.42795 -1.67547 -2.83560 0.34417 -3.09452 0.05899 0.00593 -3.12374 3.09010 -0.05304 -0.01045 3.12960 -3.09774 0.05891 0.00620 -3.12034 3.09402 -0.05023 -0.00991 3.12902 0.00238 -3.13990 3.13174 -0.01054 0.00665 3.14158 -3.13339 0.00153 0.00153 -3.13871 3.12768 -0.01257 0.00590 3.14053 -3.13303 0.00160 -0.00625 3.14082 3.13603 -0.00008 0.00177 3.13788 -3.13315 0.00296 -0.00563 -3.14061 3.13462 -0.00037 0.00193 3.13692 -3.13269 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000013 0.009216 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.809939e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 9 14 11 13 7 13 15 10 14 16 7 8 11 9 10 12 30 31 9 17 32 33 12 34 35 36 37 38 18 39 40 19 41 42 43 44 45 20 21 22 23 24 46 25 47 26 48 27 49 28 50 28 51 29 52 29 53 54 55 1.4198 1.4763 1.4156 1.4763 1.4758 1.4535 1.4719 1.476 1.4538 1.4722 1.5242 1.42 1.4212 1.4209 1.525 1.4089 1.1056 1.1229 1.4197 1.5173 1.1049 1.1218 1.4075 1.0953 1.101 1.1198 1.1011 1.1198 1.5294 1.1091 1.1191 1.5294 1.1092 1.1192 1.108 1.1 1.1065 1.4171 1.4161 1.4173 1.416 1.4122 1.096 1.4141 1.0978 1.4121 1.0961 1.4142 1.0978 1.4154 1.0961 1.4138 1.096 1.4153 1.0961 1.4138 1.096 1.0959 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 7 7 13 10 10 14 7 7 8 9 9 10 3 3 3 5 5 30 5 5 9 1 1 6 4 4 4 6 6 32 2 2 5 6 6 11 2 2 2 3 3 35 1 1 1 4 4 37 3 3 3 18 18 39 4 4 4 19 19 41 8 8 8 43 43 44 15 15 20 16 16 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 24 24 25 26 26 27 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 14 13 13 15 15 14 16 16 8 11 11 10 12 12 5 30 31 30 31 31 9 17 17 6 8 8 6 32 33 32 33 33 5 12 12 11 34 34 3 35 36 35 36 36 4 37 38 37 38 38 18 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 20 21 21 22 23 23 24 46 46 25 47 47 26 48 48 27 49 49 28 50 50 28 51 51 29 52 52 29 53 53 25 54 54 27 55 55 112.4601 112.2556 111.9953 115.6227 116.9608 111.6058 115.6211 116.9135 120.4045 120.2948 119.2883 121.0773 118.5547 120.364 110.4287 108.4355 111.5827 109.7432 110.293 106.245 118.8528 120.9512 120.1883 121.2819 116.946 121.7641 110.2362 108.489 111.5236 109.6292 110.1013 106.775 122.2429 116.7048 121.0478 120.3944 120.9061 118.6972 110.4705 105.8145 106.5405 110.4735 113.1496 110.0685 110.5849 105.7102 106.532 110.4759 113.1259 110.0833 112.9512 107.2087 112.3631 108.8927 108.6661 106.5021 112.7969 107.2574 112.3651 108.9367 108.7059 106.5341 111.2131 110.5738 111.5398 107.8159 106.9937 108.5465 120.568 120.3345 119.0547 120.4609 120.4263 119.0772 120.4343 118.4643 121.0979 120.6251 119.6123 119.7626 120.4292 118.4752 121.09 120.6018 119.6232 119.7748 120.268 119.7837 119.9482 120.0474 119.9069 120.0446 120.2564 119.7995 119.944 120.0489 119.9029 120.047 119.5676 120.2393 120.1923 119.584 120.242 120.1729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 13 13 11 11 11 13 13 13 15 15 15 7 7 7 15 15 15 7 7 7 13 13 13 14 14 14 16 16 16 10 10 10 16 16 16 10 10 10 14 14 14 8 8 8 11 11 11 7 7 11 11 7 7 8 8 10 10 12 12 9 9 9 12 12 12 9 9 10 10 5 5 17 17 5 5 5 9 9 9 2 2 5 5 3 3 39 39 40 40 4 4 41 41 42 42 15 15 21 21 15 15 20 20 16 16 23 23 16 16 22 22 18 18 46 46 18 18 47 47 19 19 48 48 19 19 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 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 26 26 26 26 27 27 27 9 9 14 14 14 11 11 13 13 13 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 17 17 12 12 12 12 18 18 18 18 18 18 19 19 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 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 6 8 4 37 38 5 12 3 35 36 5 30 31 5 30 31 2 35 36 2 35 36 18 39 40 18 39 40 6 32 33 6 32 33 1 37 38 1 37 38 19 41 42 19 41 42 3 30 31 3 30 31 9 17 9 17 2 12 2 12 1 8 1 8 4 32 33 4 32 33 11 34 11 34 1 6 1 6 43 44 45 43 44 45 6 34 6 34 20 21 20 21 20 21 22 23 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 27 49 27 49 28 50 28 50 28 51 28 51 29 52 29 52 29 53 29 53 25 54 25 54 24 54 24 54 27 55 27 55 26 55 26 17.3117 -163.6968 -51.6314 -171.223 71.6746 16.6528 -164.1103 -50.9377 -170.5265 72.3341 -44.7154 -164.9894 78.3326 177.8905 57.6165 -59.0615 67.4105 -175.8534 -51.9367 -155.81 -39.074 84.8428 -69.2552 170.7932 54.1156 155.5111 35.5594 -81.1181 -44.8962 -164.9482 77.7286 178.2278 58.1759 -59.1473 67.7259 -175.5954 -51.6749 -156.0019 -39.3231 84.5974 -68.8512 171.2029 54.4553 156.6077 36.6619 -80.0857 -168.3105 -48.8241 67.8937 10.4033 129.8897 -113.3925 177.3878 -1.6021 -1.3388 179.6712 3.3774 -175.8269 -177.8945 2.9012 2.6634 -176.2793 -178.0622 2.9952 10.9388 130.3003 -112.5174 -168.3226 -48.9611 68.2213 -1.4193 179.1323 177.8604 -1.5879 179.4079 -1.6058 -1.5943 177.392 68.3515 -171.8966 -51.0055 -110.625 9.1269 130.018 179.2506 -1.289 -1.5027 177.9576 -36.4327 145.9711 82.5475 -95.0487 -161.8256 20.5781 -37.0371 145.1533 81.9372 -95.8724 -162.3526 19.8378 -177.2933 3.3764 0.3334 -178.9969 177.041 -3.0516 -0.5913 179.3161 -177.4848 3.3592 0.354 -178.802 177.272 -2.8813 -0.5676 179.2791 0.1395 -179.8986 179.4519 -0.5862 0.3763 180.0022 -179.531 0.0949 0.0883 -179.8314 179.222 -0.6978 0.3387 179.9428 -179.5078 0.0963 -0.3587 179.9506 179.6795 -0.0113 0.1024 179.7933 -179.5229 0.1679 -0.3216 -179.9407 179.5981 -0.021 0.1094 179.7287 -179.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2796999999997 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-0.17044 0.02969 0.01081 -0.01138 -0.16189 -0.06772 0.07929 0.07415 0.09648 0.18864 0.10127 0.06860 0.13075 0.02501 0.14138 -0.16480 -0.08081 0.06876 0.51899 -0.11790 0.07238 0.33572 0.00191 0.34147 -0.12745 0.34998 -0.62031 -0.67535 0.04062 -0.21860 -0.04159 0.11685 0.05086 0.29155 0.19574 -0.42178 0.22422 0.09161 -0.17429 0.14525 0.26111 -0.29169 0.15465 -0.36586 0.15451 0.11310 -0.01129 -0.07442 0.06694 -0.09577 0.11302 0.18862 -0.19590 0.45191 0.10373 0.60464 0.36259 -0.46272 -1.60187 1.69444 -0.16737 -1.11561 1.04524 0.80862 0.26161 -0.47098 0.49847 0.20259 -0.17050 0.19871 -0.24179 0.00583 0.19593 -0.10263 0.09049 -0.23648 -0.12415 0.09281 -0.12974 0.15279 0.07230 0.11556 -0.12201 0.04586 -0.15417 0.13897 -0.23579 -0.06736 0.00051 0.37322 0.29818 0.14761 -0.01787 -0.13111 0.17972 -0.24508 0.21431 0.98605 -0.25645 0.12722 -2.36518 2.79849 0.22835 -0.18950 0.35259 0.15435 -0.29574 0.46861 -0.31871 -0.39867 0.26980 -0.87670 -0.14542 -0.45953 0.00748 -0.06571 0.35296 -0.21292 -0.11631 0.06412 -0.07841 -0.28631 0.02210 0.13122 -0.03021 -0.16781 -0.08408 -0.00523 -0.07720 0.04733 0.28417 -0.13980 -0.53619 0.36069 -0.03156 -0.36081 0.01276 -0.56885 0.20704 0.43463 0.09611 0.02907 0.18691 -0.25972 -0.31496 0.62947 0.20086 0.50778 0.10195 0.38220 0.04437 0.26079 0.47912 -0.12902 1.12590 1.14485 -0.42649 -0.36858 -1.07716 0.68384 -0.61679 -1.18935 -0.29274 0.32673 0.47995 0.22064 -0.19415 3.22228 0.26638 -0.98477 -0.67107 0.21832 -0.21944 0.02754 -0.08547 0.02585 0.16938 -0.46452 -0.33168 -0.71859 -2.07560 0.14774 0.16124 -0.00469 -0.03158 -0.04927 0.07609 0.06375 -0.02050 0.02478 0.01605 -0.11272 -0.00006 -0.00712 0.00413 0.00214 -0.04087 -0.05743 0.01936 0.01369 -0.01595 0.04728 -0.00363 0.01219 0.01830 0.00645 -0.00500 -0.00554 -0.03117 0.00205 0.00438 0.00123 0.00047 -0.00160 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 0.2481 0.5269 2.1655 2.2424 -146.0562 -168.1876 -159.3495 4.1063 -0.1208 0.7430 11.8082 -10.3232 -1.4851 4.1063 -0.1208 0.7430 -3.2460 -5.1968 -41.2448 -8.7952 -3.5900 54.4100 2.5993 -4.3861 0.7896 -37.4519 -21220.4895 -2109.4463 -1607.8726 696.6369 -45.0341 -176.7594 -25.3995 -7.3702 -20.1766 -3703.1257 -3577.3763 -633.9388 -16.4951 18.5493 33.1819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2796999999997 AuxInfo=1/0/N:17,29,28,26,27,24,25,22,23,20,21,12,16,15,10,7,13,14,8,19,18,6,5,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55OONNC3C3CC3C3CC3C3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5;s1s6s8;s4s6;s2s5;s6s11;s2s3;s1s4;s3;s4;s8;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s7;s7;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3107168 0.0629394 0.0601323 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= 312 312 314 314 314 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 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= 25651 NPrTT= 130992 LenC2= 19587 LenP2D= 58828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.48D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 314 315 316 316 316 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1226.14442896393 -1226.29151645096 -0.147087487032 -1226.51816840609 -0.226651955124 -1226.52023763690 -0.002069230814 -1226.52681336744 -0.006575730541 -1226.52720733399 -0.000393966546 -1226.52723173048 -0.000024396490 -1226.52726186308 -0.000030132599 -1226.52727715917 -0.000015296094 -1226.52727379348 0.000003365692 -1226.52727792410 -0.000004130623 -1226.52727803152 -0.000000107421 -1226.52727803306 -0.000000001535 -1226.52727803313 -0.000000000072 -1226.52727803324 -0.000000000108 -1226.52727803 15 1.221237690029e+03 -7.946588797745e+03 2.953082791323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 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. 9.76146863e-02 2.07284992e-01 8.51973728e-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 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000697866 0.013430292 -0.001885898 0.000594429 -0.017524133 -0.000255292 0.006304562 -0.003693126 0.017301785 -0.006323406 0.005841149 0.017009746 -0.000305545 -0.005298162 -0.000361920 -0.004017123 -0.000361680 -0.000075453 0.008014011 -0.001537199 -0.013373026 -0.007751125 -0.004185317 0.001110380 0.009082190 0.000118637 0.000447854 -0.009815335 -0.000952661 -0.013843971 -0.005785161 -0.001148962 0.001349385 0.001305429 0.006607999 -0.000804567 -0.001159779 -0.003546135 -0.018437959 -0.001386083 0.001443936 -0.019544330 -0.007459036 -0.009857957 -0.006309581 0.007189309 0.009625588 -0.007946262 -0.000379275 0.013837468 -0.001863093 -0.001259837 -0.004203776 0.010841850 0.001579494 0.005689853 0.010182126 -0.006530385 -0.005813998 -0.003323062 0.001174726 0.000337042 0.002678922 0.006268854 0.005418225 -0.004188014 -0.001009581 -0.000091259 0.002654761 -0.003003323 -0.000897919 -0.009522658 0.008429609 0.006730153 0.002633432 0.002676389 -0.000101006 -0.009502456 -0.008244765 -0.006606789 0.003720327 0.005357361 0.005990300 -0.006749486 -0.005475622 -0.006868087 -0.005844458 -0.001642043 -0.002711834 0.008017220 0.004124134 -0.000218956 0.003221137 0.002028932 0.003821446 0.007661734 -0.003342795 0.001404702 0.003074396 -0.001367191 -0.004511639 0.000354740 0.007442170 0.006708831 0.005068007 0.005421554 0.003012267 0.005420587 -0.007324029 -0.006008045 0.005994896 -0.004460995 -0.002377232 0.005976822 -0.004320542 0.003135029 0.001980433 -0.000011203 0.002670736 0.001814437 0.004207763 -0.002760105 0.002165594 0.000131988 -0.002598056 0.002167489 0.004475830 0.000560561 -0.003233012 0.000030990 -0.002706815 0.000202185 0.005682504 0.000155846 0.003264052 -0.001985833 -0.001399526 0.000753752 0.000588397 -0.000342371 0.006288893 0.002027298 0.001567517 0.000461818 -0.000427046 0.001088617 0.006228669 -0.001085298 -0.000217741 -0.004647248 0.003796994 0.003390477 0.001246925 0.000934211 -0.000314982 -0.004707683 -0.003660218 -0.003282099 0.001791750 0.002679397 0.003208244 -0.003572467 -0.002713821 -0.003657347 -0.003094206 0.019544330 0.005786839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1226.54228018343 -1226.54229471911 -0.000014535686 -1226.54246584678 -0.000171127672 -1226.54247571937 -0.000009872589 -1226.54247340557 0.000002313800 -1226.54247670351 -0.000003297937 -1226.54247677295 -0.000000069435 -1226.54247677365 -0.000000000705 -1226.54247677381 -0.000000000157 -1226.54247677380 0.000000000013 -1226.54247677 10 1.220334196345e+03 -7.925361694356e+03 2.942957599547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 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. (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 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22.538733 22.559473 22.559582 22.586152 22.599247 22.611525 22.616597 22.632725 22.652275 22.655903 22.665031 22.672618 22.685446 22.693452 22.707664 22.758569 22.779672 22.779682 22.844021 31.528623 31.538155 41.570290 41.593290 29.116055 29.116034 22.047896 22.047749 15.959157 15.959110 15.954712 15.954529 15.957666 15.957636 15.956813 15.956882 15.955393 15.955393 15.954080 15.954273 15.953513 15.955977 15.955976 15.954915 15.954958 15.956262 15.956233 15.956050 15.956039 15.954543 15.954550 15.953198 15.955647 2.404199 2.420444 1.881939 1.886659 1.569691 1.502382 1.504281 1.526324 1.561834 1.641059 1.635962 1.605913 1.606505 1.529088 1.696496 1.598283 1.536865 1.756232 1.642623 1.575496 1.435459 1.502016 1.502892 1.487843 1.457565 1.550261 1.251354 1.341269 1.078157 1.135971 1.435826 1.257185 1.234189 1.368071 1.307221 1.317180 1.371017 1.165606 1.342221 1.333426 1.301866 1.218765 1.246793 1.224148 1.268802 1.345029 1.359786 1.304405 1.267801 1.326596 1.253474 1.573925 1.437181 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2.982310 2.976245 2.972644 2.907165 2.909050 3.896674 3.693894 5.324165 5.458600 57.407419 57.407843 57.408536 57.392691 57.393852 57.408886 57.408857 57.406028 57.406004 57.415241 57.409234 57.400822 57.401119 57.402593 57.390658 57.391081 57.393484 57.394766 57.397553 57.397316 57.391476 57.398873 57.381534 57.381660 57.389336 80.073987 80.073495 105.842878 105.839733 1.220334196345D+03 PT8764.600S 2018-01-19T14:03:12.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 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 1.13228 0.85938 0.94239 0.89303 1.02928 1.12550 1.29766 0.19673 0.32450 0.45298 1.13228 0.85938 0.94324 0.89188 1.03051 1.11948 1.30332 0.19647 0.31849 0.45402 1.15950 0.83072 0.83781 0.78199 0.90102 0.91237 1.17104 0.10577 0.05159 0.37500 1.15950 0.83072 0.83893 0.77701 0.89694 0.89856 1.18763 0.09989 0.04154 0.39157 1.17423 0.81385 0.74448 0.38877 0.89673 0.91860 0.82598 -0.08697 -0.11209 0.23046 1.17425 0.81392 0.74829 0.36389 0.90221 0.92212 0.81105 -0.13258 -0.24732 0.22835 1.17428 0.81407 0.72602 0.68948 0.89085 0.81746 0.94476 0.07905 0.07275 0.23478 1.17429 0.81381 0.74841 0.41054 0.90999 0.91421 0.79430 -0.08160 -0.11103 0.22886 1.17432 0.81373 0.76029 0.37181 0.91228 0.80922 0.85428 0.06403 0.12439 0.20386 1.17428 0.81408 0.72679 0.69323 0.88563 0.82656 0.94046 0.07891 0.11027 0.22238 1.17434 0.81377 0.76542 0.33258 0.91973 0.81345 0.83892 -0.03027 0.03506 0.19477 1.17425 0.81400 0.74103 0.58059 0.91249 0.93904 0.80999 0.19921 0.17695 0.25436 1.17445 0.81410 0.75281 0.62790 0.71842 0.92491 0.91747 0.06136 0.15080 0.16594 1.17445 0.81410 0.75283 0.62657 0.72162 0.90928 0.92946 0.06060 0.13532 0.18064 1.17431 0.81411 0.72801 0.69407 0.78673 0.93758 0.91952 0.06115 0.20893 0.19428 1.17431 0.81412 0.72814 0.69408 0.78762 0.93281 0.92333 0.05796 0.19306 0.21458 1.17413 0.81429 0.72089 0.72471 0.93681 0.89877 0.92186 0.24175 0.19510 0.21627 1.17437 0.81393 0.75749 0.37580 0.85558 0.83053 0.91239 0.00300 0.03314 -0.22541 1.17437 0.81392 0.75750 0.37590 0.85044 0.83585 0.91225 0.01570 0.01761 -0.22530 1.17435 0.81401 0.75183 0.54354 0.86961 0.84495 0.91559 0.21112 0.20975 0.03085 1.17436 0.81403 0.75229 0.53629 0.85519 0.83732 0.93804 0.16361 0.16622 0.22886 1.17435 0.81401 0.75187 0.54288 0.86337 0.85308 0.91378 0.20907 0.18937 0.05300 1.17436 0.81403 0.75233 0.53618 0.85030 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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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253726 -0.249090 -0.126813 -0.122294 0.205943 0.415814 -0.443487 0.198224 -0.088208 -0.472583 0.142222 -0.601919 -0.308156 -0.304850 -0.518684 -0.520004 -0.844578 0.469178 0.471755 -0.365595 -0.466209 -0.364767 -0.466478 -0.236254 -0.224101 -0.235903 -0.224051 -0.246956 -0.246717 0.252960 0.206418 0.256806 0.206349 0.263976 0.232350 0.194558 0.231470 0.195648 0.221217 0.203708 0.220495 0.203749 0.234389 0.277095 0.218998 0.272243 0.240161 0.271445 0.240108 0.231558 0.228823 0.231234 0.228740 0.231992 0.231797 0.00000 -9.97396 -9.94775 -9.94678 -9.93632 -9.93621 -9.92897 -9.92890 -9.91300 -9.91292 -9.90931 -9.90761 -9.90663 -9.90555 -9.90532 -9.90425 -9.90411 -9.90401 -9.90377 -9.90348 -9.90323 -9.89790 -9.89776 -9.89272 -9.88137 -0.96106 -0.96011 -0.85091 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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45 46 47 48 49 50 51 52 53 54 55 O O 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253904 -0.248984 -0.126105 -0.121305 0.209641 0.394782 -0.447144 0.179499 -0.063501 -0.476913 0.135153 -0.591166 -0.299571 -0.291862 -0.496833 -0.494422 -0.833107 0.455332 0.455225 -0.370677 -0.446454 -0.369737 -0.447197 -0.229590 -0.219476 -0.228538 -0.219332 -0.244407 -0.244031 0.253699 0.204130 0.256722 0.204415 0.253913 0.224418 0.192827 0.223726 0.193677 0.220359 0.199209 0.219971 0.199249 0.232336 0.274174 0.215702 0.273695 0.230230 0.273205 0.230391 0.226933 0.224641 0.226827 0.224694 0.227756 0.227722 0.00000 3.96564131e-02 2.19382150e-01 6.76534110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1008 0.5576 1.7196 1.8105 -141.0845 -173.0947 -159.6347 4.0760 -0.4067 1.3986 16.8534 -15.1567 -1.6967 4.0760 -0.4067 1.3986 -8.6915 -1.7859 -60.0650 -12.0330 -2.3881 60.2989 4.3818 -5.8857 0.1789 -45.5463 -18846.8751 -1889.0122 -2674.3203 680.0491 -61.2724 7.4394 -115.5992 -18.0654 -98.3788 -3562.4669 -3545.9009 -788.4655 -29.0458 33.2364 123.5533 0 -1226.5424768 9.829E-9 2.829E-5 12.5301148,-11.2686459,-1.261469,3.0303981,-0.3023823,1.039814 C01 [X(C25H26N2O2)] 0.0396564 0.2193821 0.6765341 @ -0.000040443 0.000097178 -0.000009042 0.000059058 -0.000065782 0.000010236 0.000058343 0.000007307 -0.000007774 -0.000038167 0.000017909 0.000074342 0.000019821 0.000001220 0.000003148 -0.000042356 0.000025670 -0.000009814 0.000009712 0.000006502 0.000024902 -0.000023027 -0.000001720 0.000001120 0.000075673 -0.000141890 0.000007876 -0.000005207 0.000026384 0.000021866 -0.000072007 0.000120671 -0.000009404 0.000034366 -0.000063474 -0.000001006 -0.000069557 -0.000031169 0.000025730 0.000009942 -0.000039771 -0.000001398 0.000030682 0.000028425 -0.000010113 -0.000004599 -0.000033994 -0.000010560 0.000034868 0.000010000 0.000014783 0.000053540 0.000022367 0.000014764 -0.000041752 -0.000015535 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0.000000887 0.000016192 0.000008145 0.000001976 0.000000222 -0.000004636 -0.000000290 -0.000002051 0.000008313 -0.000000419 -0.000001081 -0.000009250 0.000003740 0.000007841 -0.000003196 -0.000002807 0.000005740 0.000006996 -0.000006729 0.000009303 -0.000004320 0.000002352 0.000002433 -0.000003732 -0.000002443 0.000011533 0.000004655 0.000002098 0.000013485 -0.000006346 360.2796999999997 AuxInfo=1/0/N:17,29,28,26,27,24,25,22,23,20,21,12,16,15,10,7,13,14,8,19,18,6,5,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55OONNC3C3CC3C3CC3C3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5;s1s6s8;s4s6;s2s5;s6s11;s2s3;s1s4;s3;s4;s8;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s7;s7;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241225 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C25H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2796999999997 0 1 AuxInfo=1/0/N:17,29,28,26,27,24,25,22,23,20,21,12,16,15,10,7,13,14,8,19,18,6,5,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55OONNC3C3CC3C3CC3C3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5;s1s6s8;s4s6;s2s5;s6s11;s2s3;s1s4;s3;s4;s8;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s7;s7;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8963.inp" -scrdir="/scratch/" chk=000241225-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241225 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000065 0.090003 0.023352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585461e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2535.5273710934 342 800 342 103 103 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 C25H26N2O2 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 0 360.2796999999997 AuxInfo=1/0/N:17,29,28,26,27,24,25,22,23,20,21,12,16,15,10,7,13,14,8,19,18,6,5,11,9,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:55OONNC3C3CC3C3CC3C3CCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s5;s1s6s8;s4s6;s2s5;s6s11;s2s3;s1s4;s3;s4;s8;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s24s25;s26s27;s7;s7;s10;s10;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3107168 0.0629394 0.0601323 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= 25651 NPrTT= 130992 LenC2= 19587 LenP2D= 58828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.48D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 312 313 313 313 315 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1226.18200305896 -1226.31762522943 -0.135622170462 -1226.53142089598 -0.213795666551 -1226.53354850543 -0.002127609458 -1226.54187774331 -0.008329237878 -1226.54239768003 -0.000519936721 -1226.54242229036 -0.000024610323 -1226.54235627275 0.000066017611 -1226.54236811640 -0.000011843656 -1226.54236422053 0.000003895870 -1226.54236917512 -0.000004954587 -1226.54236927688 -0.000000101759 -1226.54236927835 -0.000000001471 -1226.54236927859 -0.000000000238 -1226.54236927860 -0.000000000010 -1226.54236928 15 1.220334859758e+03 -7.925362825780e+03 2.942958225650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 939524096 MDV= 939283819 LenX= 939283819 LenY= 939166414 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= 939523200 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= 620000000 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= 2.46D-14 1.00D-09 XBig12= 5.49D+02 1.02D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 1.47D+02 3.34D+00. 165 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 5.97D-01 5.44D-02. 165 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 2.17D-04 8.23D-04. 108 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 4.14D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 3.67D-12 9.70D-08. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 3.52D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 776 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.096 4.577 249.122 32.125 -1.552 234.820 578.555 12.936 458.625 84.978 1.237 469.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10512.900S 2018-01-19T14:47:25.000+01:00 -18.77710 -18.77593 -14.00110 -14.00078 -9.97515 -9.97395 -9.94775 -9.94677 -9.93632 -9.93620 -9.92897 -9.92889 -9.91298 -9.91292 -9.90931 -9.90761 -9.90664 -9.90553 -9.90533 -9.90423 -9.90411 -9.90399 -9.90378 -9.90346 -9.90324 -9.89789 -9.89777 -9.89272 -9.88137 -0.96106 -0.96011 -0.85091 -0.85022 -0.77664 -0.77361 -0.77331 -0.71775 -0.69904 -0.69506 -0.68703 -0.67102 -0.67082 -0.65185 -0.63471 -0.63184 -0.61048 -0.59894 -0.58290 -0.55191 -0.54392 -0.54133 -0.52757 -0.52032 -0.51919 -0.48378 -0.47384 -0.47129 -0.45825 -0.45484 -0.45031 -0.44052 -0.43847 -0.41896 -0.40989 -0.40854 -0.40414 -0.39748 -0.39458 -0.38970 -0.38806 -0.37240 -0.37102 -0.37053 -0.36708 -0.36348 -0.36267 -0.36180 -0.36050 -0.35581 -0.35139 -0.34733 -0.34336 -0.33110 -0.31980 -0.31342 -0.31282 -0.30309 -0.30110 -0.29915 -0.29702 -0.29544 -0.29306 -0.27589 -0.26812 -0.23088 -0.22391 -0.22367 -0.21965 -0.21807 -0.20509 -0.17728 -0.17650 -0.16501 -0.03715 -0.03696 -0.03669 -0.03592 -0.02915 -0.00652 0.05302 0.05963 0.07471 0.07724 0.08974 0.09214 0.09296 0.09511 0.09826 0.10457 0.10505 0.11104 0.11710 0.11817 0.11953 0.12500 0.13285 0.13378 0.13676 0.13861 0.14076 0.14469 0.14683 0.14930 0.15537 0.15619 0.15876 0.16430 0.16539 0.16689 0.16819 0.17422 0.17639 0.17884 0.19161 0.19337 0.19672 0.20621 0.20892 0.21310 0.21820 0.22032 0.22336 0.22736 0.23082 0.23724 0.24207 0.24644 0.25559 0.26298 0.26466 0.26661 0.26898 0.27242 0.28014 0.28289 0.28564 0.28739 0.28761 0.29182 0.30352 0.30475 0.30887 0.31337 0.31916 0.32514 0.33113 0.33580 0.33587 0.34577 0.34783 0.35182 0.35348 0.35672 0.35886 0.36385 0.36752 0.36986 0.37335 0.37470 0.37975 0.38202 0.39028 0.39438 0.39709 0.39880 0.40018 0.40346 0.40651 0.41194 0.41363 0.41474 0.41710 0.42003 0.42839 0.42864 0.43279 0.43579 0.44428 0.44802 0.45282 0.45405 0.46182 0.46998 0.47793 0.48127 0.49170 0.49849 0.50167 0.51048 0.51183 0.52219 0.53056 0.53693 0.55214 0.56332 0.56922 0.58497 0.60149 0.60587 0.61654 0.61845 0.62436 0.63333 0.63614 0.64856 0.65186 0.66675 0.67170 0.67472 0.68539 0.71008 0.71540 0.71751 0.72963 0.74826 0.75258 0.76372 0.77200 0.79205 0.81579 0.82923 0.84510 0.86370 0.86996 0.87651 0.88236 0.89642 0.90342 0.90781 0.90904 0.91278 0.91698 0.93568 0.93668 0.94100 0.96411 0.96688 0.97253 0.98300 0.99411 0.99947 1.01299 1.02691 1.03935 1.04512 1.04786 1.05318 1.06262 1.06666 1.07022 1.07383 1.08031 1.10202 1.11272 1.12614 1.13662 1.14543 1.15037 1.15608 1.17361 1.18312 1.18502 1.18742 1.22085 1.22662 1.25362 1.25961 1.26710 1.27757 1.32137 1.33139 1.33394 1.34308 1.36847 1.40864 1.45983 1.47797 1.49097 1.49398 1.54098 1.57123 1.80037 1.83990 22.31092 22.32294 22.35567 22.51050 22.51507 22.53838 22.53874 22.55949 22.55958 22.58616 22.59925 22.61153 22.61660 22.63273 22.65228 22.65592 22.66504 22.67263 22.68545 22.69346 22.70767 22.75857 22.77967 22.77970 22.84402 31.52865 31.53817 41.57029 41.59329 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 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.254053 -0.249000 -0.125904 -0.121416 0.209315 0.394604 -0.447197 0.179530 -0.062853 -0.476884 0.135181 -0.591264 -0.299717 -0.291740 -0.496883 -0.494408 -0.833209 0.455474 0.455247 -0.370681 -0.446463 -0.369736 -0.447190 -0.229583 -0.219580 -0.228554 -0.219259 -0.244381 -0.244033 0.253724 0.204154 0.256709 0.204382 0.253936 0.224523 0.192801 0.223665 0.193712 0.220347 0.199190 0.219964 0.199270 0.232346 0.274189 0.215733 0.273683 0.230189 0.273143 0.230404 0.226928 0.224684 0.226831 0.224667 0.227738 0.227724 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 O O 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 C -0.254053 -0.249000 -0.125904 -0.121416 0.209315 0.394604 0.010681 0.179530 -0.062853 -0.015793 0.135181 -0.337328 0.117607 0.125638 -0.077346 -0.075174 -0.110941 0.455474 0.455247 -0.096998 -0.216274 -0.096594 -0.216786 -0.002655 0.005104 -0.001723 0.005408 -0.016642 -0.016309 0.00000 -3.63800068e-02 -7.09079601e-01 -5.55579831e-02 3.72095826e+02 4.57681821e+00 2.49122346e+02 3.21248920e+01 -1.55238007e+00 2.34820268e+02 -10.7013 -4.9333 -0.0007 -0.0005 0.0003 2.6045 6.1004 21.2496 25.5919 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 3.0376 21.1942 25.5816 27.3074 33.2078 37.3762 70.9759 103.9889 109.2604 123.0766 131.4168 147.6056 173.1512 176.1851 189.0356 215.1727 220.0645 240.0033 267.5949 277.5403 299.7336 313.0438 326.3278 337.1750 348.3768 393.4743 404.8199 406.2380 407.8118 434.2163 455.5934 472.0749 496.5684 515.3282 517.9889 524.2249 574.9956 585.2860 597.2208 611.2388 615.8804 618.0181 635.9743 703.4302 706.0369 709.6271 723.9284 737.1349 747.2313 752.3128 797.0919 802.0509 803.2466 860.8253 861.2612 867.4646 869.9510 879.4770 914.8687 915.3226 928.0950 962.5016 970.6051 972.5390 983.5945 984.3939 986.1953 989.7844 990.0737 994.6681 1001.9326 1004.4406 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