Gaussian 09 GINC-KIMIK2108 CBGUSER 000005440 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 370.3854999999997 0 1 AuxInfo=1/0/N:27,13,26,24,25,11,19,22,23,20,8,12,9,10,6,7,18,21,15,14,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56SSNNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s16;s2s18;s17;s20s21;s19;s22s24;s2;s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s20;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23860.inp" -scrdir="/scratch/" chk=000005440.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005440 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 32 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 26 27 27 27 16 17 21 26 6 7 8 9 10 13 12 14 15 9 28 29 10 30 31 11 32 33 34 35 36 37 12 38 39 40 41 42 43 44 16 18 17 19 20 22 21 45 24 46 23 47 23 25 48 49 25 50 51 27 52 53 54 55 56 1.7819 1.7819 1.7828 1.815 1.4681 1.4679 1.4614 1.468 1.468 1.4616 1.4686 1.4178 1.4179 1.5327 1.0985 1.0968 1.5326 1.0934 1.0984 1.5319 1.0969 1.0975 1.0968 1.0986 1.0987 1.097 1.5283 1.0985 1.0906 1.0907 1.0962 1.0956 1.0961 1.0956 1.409 1.412 1.4089 1.4121 1.4062 1.4063 1.3976 1.0865 1.3976 1.0849 1.3909 1.0882 1.3865 1.3908 1.0882 1.0868 1.3866 1.0862 1.0856 1.5169 1.0942 1.0945 1.0942 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 21 6 6 7 9 9 10 12 12 14 3 3 3 9 9 28 3 3 3 10 10 30 3 3 3 11 11 32 4 4 4 6 6 34 4 4 4 7 7 36 8 8 8 12 12 38 5 5 5 11 11 40 4 4 4 42 42 43 5 5 16 5 5 17 1 1 14 1 1 15 14 14 21 15 15 24 16 16 23 2 2 18 17 17 25 20 20 21 19 19 25 22 22 24 2 2 2 27 27 52 26 26 26 54 54 55 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 26 26 26 27 27 27 27 27 27 17 26 7 8 8 10 13 13 14 15 15 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 16 18 18 17 19 19 14 20 20 15 22 22 21 45 45 24 46 46 23 47 47 18 23 23 25 48 48 21 49 49 25 50 50 24 51 51 27 52 53 52 53 53 54 55 56 55 56 56 101.8012 101.7168 110.4112 110.8007 110.8081 110.4462 110.8029 110.8041 117.4205 117.4128 125.0839 110.8543 110.9027 109.8065 109.6204 108.2411 107.313 110.8399 111.7612 111.1641 105.3699 109.8317 107.669 111.9554 110.168 109.3194 110.4701 107.8291 106.9364 110.8794 109.7486 110.8934 108.3115 109.6072 107.2985 110.8577 110.8773 109.7075 109.6714 108.3322 107.2937 114.5949 108.7376 111.0505 107.8389 108.6278 105.5575 110.7143 114.8299 111.4962 103.9817 111.5968 103.8525 110.5267 112.2559 110.5322 108.3288 106.6633 108.3369 121.0145 121.9813 116.983 121.0229 121.9739 116.9814 122.4206 116.7704 120.7883 122.4137 116.7732 120.7927 121.9829 120.6559 117.333 121.9824 123.0054 114.9019 120.742 120.8154 118.4427 120.0871 119.9251 119.9871 120.7429 120.8241 118.433 119.5053 119.149 121.3454 119.9867 119.9608 120.0463 119.5029 120.2103 120.2858 110.5615 110.4548 107.9078 110.7089 109.6768 107.4352 112.556 111.8107 109.4506 108.7204 106.7497 107.2968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 26 26 21 21 21 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 8 8 8 38 38 38 39 39 39 5 5 18 18 5 5 16 16 5 5 19 19 5 5 17 17 1 1 14 14 1 1 15 15 14 14 45 45 15 15 46 46 16 16 47 47 2 2 18 18 17 17 48 48 19 19 50 50 2 2 2 52 52 52 53 53 53 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 26 16 16 17 17 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 14 20 15 22 18 23 27 52 53 9 28 29 9 28 29 10 30 31 10 30 31 11 32 33 11 32 33 6 34 35 6 34 35 7 36 37 7 36 37 42 43 44 42 43 44 11 40 41 11 40 41 16 18 16 18 17 19 17 19 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 12 38 39 12 38 39 12 38 39 5 40 41 5 40 41 5 40 41 1 20 1 20 21 45 21 45 1 22 1 22 24 46 24 46 23 47 23 47 25 48 25 48 2 23 2 23 25 50 25 50 21 49 21 49 20 49 20 49 24 51 24 51 22 51 22 51 54 55 56 54 55 56 54 55 56 18.6127 -163.0311 -18.6243 163.0078 60.3069 -119.9999 60.0032 -62.8854 179.9468 56.7663 -65.248 176.3188 179.9158 57.9014 -60.5318 -56.8112 -174.0255 65.6437 -179.9564 62.8293 -57.5015 174.3806 -62.2689 54.9647 -62.6995 60.651 177.8847 56.6612 176.2797 -65.3472 179.8315 -60.55 57.8231 -56.702 65.3622 -176.3061 -179.8716 -57.8074 60.5243 177.443 -61.49 59.5913 -59.5935 61.4735 -177.4452 -66.3974 176.2419 58.4826 116.7419 -0.6188 -118.3781 162.3391 -19.3892 -21.0667 157.205 -162.3516 19.3946 21.054 -157.1998 -56.9378 -177.4132 65.8188 65.8229 -54.6526 -171.4205 -177.4244 62.1002 -54.6678 57.0278 -65.738 177.4526 178.0949 55.3292 -61.4802 -66.1989 171.0353 54.2259 -177.98 -57.2474 58.4758 58.8401 179.5727 -64.7041 -57.6916 63.041 178.7643 -57.6968 66.1387 177.4803 -178.9241 -55.0886 56.253 67.1343 -169.0302 -57.6886 -2.0738 179.6346 179.5712 1.2796 -179.3809 -1.363 -1.043 176.9749 2.0997 -179.5967 -179.5626 -1.2589 179.3505 3.3648 1.0298 -174.9559 -179.1525 0.8818 -0.7677 179.2666 179.1526 -0.9258 0.7566 -179.3218 179.9596 0.2667 1.8789 -177.814 -0.2711 -179.3698 176.0179 -3.0809 -0.0534 -179.8722 179.9131 0.0943 -179.392 0.4226 0.3014 -179.8839 0.0463 179.6752 -179.8772 -0.2482 -0.2866 -179.9153 178.8114 -0.8173 -66.738 55.9832 174.731 56.0026 178.7238 -62.5284 174.3863 -62.8925 55.8553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 328 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 128923 LenC2= 21948 LenP2D= 65405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.31D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 328 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00387 0.00494 0.00525 0.00541 0.00609 0.00669 0.00824 0.00877 0.00948 0.01149 0.01194 0.01396 0.01727 0.01783 0.01796 0.01842 0.01918 0.01965 0.01974 0.02064 0.02085 0.02102 0.02117 0.02148 0.02172 0.02192 0.02208 0.02230 0.02243 0.02300 0.02481 0.02645 0.02818 0.03657 0.04310 0.04413 0.04603 0.04787 0.04827 0.04866 0.05173 0.05423 0.05443 0.05526 0.05562 0.05640 0.05717 0.05718 0.06151 0.06171 0.07089 0.07517 0.07700 0.08347 0.08889 0.08989 0.09030 0.09065 0.09121 0.09387 0.09561 0.09889 0.11526 0.11942 0.12669 0.12883 0.13148 0.13844 0.14314 0.15453 0.15667 0.15903 0.15989 0.15993 0.15999 0.16000 0.16000 0.16002 0.16004 0.16035 0.16049 0.16062 0.16147 0.16297 0.18536 0.20289 0.21068 0.21476 0.22057 0.22195 0.22324 0.22600 0.22713 0.23197 0.23463 0.23604 0.24176 0.24353 0.24704 0.24912 0.25417 0.25759 0.26554 0.26816 0.27354 0.27865 0.29200 0.29492 0.29995 0.31033 0.32058 0.32924 0.33755 0.33832 0.33844 0.33870 0.33888 0.33954 0.33975 0.34018 0.34028 0.34036 0.34050 0.34077 0.34131 0.34171 0.34173 0.34196 0.34289 0.34326 0.34357 0.34501 0.34736 0.34911 0.34993 0.35020 0.35161 0.35245 0.35303 0.35333 0.35528 0.35945 0.36115 0.36550 0.36860 0.36918 0.37839 0.39452 0.40572 0.41264 0.41557 0.43132 0.43423 0.44657 0.45507 0.45624 0.46153 0.46595 0.47327 0.47487 0.50362 RFO step: Lambda=-1.33323587D-08. 1 2 0.00115134 0.00000042 0.00000021 0.00000001 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 A105 A106 A107 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 3.46828 3.47300 3.48813 3.60655 2.80917 2.80944 2.80830 2.80038 2.79968 2.78634 2.80611 2.69596 2.70238 2.90446 2.11492 2.09068 2.90511 2.08815 2.11548 2.91519 2.11310 2.09418 2.09096 2.11817 2.11838 2.09124 2.92295 2.09181 2.08681 2.08539 2.10070 2.08828 2.11735 2.08821 2.69094 2.68314 2.68888 2.68677 2.65999 2.66109 2.66993 2.06709 2.66837 2.06772 2.67380 2.06920 2.66917 2.67283 2.06962 2.06663 2.66856 2.07015 2.06853 2.89771 2.08597 2.08641 2.08776 2.08600 2.09338 1.69803 1.74615 1.91256 1.95313 1.97045 1.92748 1.96357 1.96332 2.08215 2.08405 2.08686 1.92820 1.94711 1.89589 1.89645 1.90835 1.88713 1.92806 1.91048 1.93924 1.90103 1.90068 1.88343 1.95936 1.95292 1.87545 1.91437 1.89518 1.86274 1.92699 1.89710 1.94587 1.91025 1.89737 1.88561 1.92812 1.94598 1.89645 1.89755 1.90928 1.88576 1.96813 1.89704 1.92284 1.88708 1.92184 1.86340 1.97739 1.86432 1.94618 1.88653 1.91935 1.86479 1.91443 1.97849 1.91446 1.88480 1.88500 1.88414 2.10115 2.12089 2.06088 2.09929 2.12545 2.05836 2.07520 2.09460 2.11180 2.07617 2.08824 2.11728 2.10874 2.09300 2.08123 2.10809 2.09328 2.08165 2.10087 2.08533 2.09649 2.09508 2.08481 2.10227 2.09612 2.08390 2.10304 2.07942 2.10670 2.09705 2.10351 2.08247 2.09700 2.08199 2.09504 2.10612 1.97329 1.87536 1.80894 1.95338 1.95506 1.88981 1.93719 1.93680 1.92622 1.88490 1.88675 1.89031 0.64184 -2.55968 -0.63444 2.56513 1.14286 -2.04733 1.18799 -0.97617 -2.97448 1.01735 -1.09419 3.11051 -3.06625 1.10540 -0.97309 -1.01578 -3.10902 1.09573 3.07774 0.98449 -1.09394 2.81308 -1.30879 0.73049 -1.30253 0.85879 2.89807 1.00141 3.09693 -1.10963 -3.07217 -0.97666 1.09997 -1.00060 1.11151 -3.09520 3.07284 -1.09823 0.97824 3.07993 -1.09509 1.01224 -1.01302 1.09515 -3.08070 -1.00144 -3.07670 1.17509 2.40242 0.32717 -1.70423 2.71840 -0.44867 -0.68589 2.43023 -2.71077 0.44460 0.69381 -2.43401 -1.01455 -3.10214 1.12514 1.12686 -0.96073 -3.01663 -3.10020 1.09540 -0.96050 1.01227 -1.12840 3.09914 3.11120 0.97052 -1.08512 -1.12203 3.02048 0.96484 -3.10883 -1.01664 1.01945 0.99170 3.08389 -1.16321 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0.00004 0.00003 -0.00001 -0.00008 -0.00009 -0.00009 -0.00012 -0.00013 -0.00013 -0.00055 -0.00052 -0.00052 -0.00057 -0.00054 -0.00053 -0.00005 -0.00006 -0.00005 -0.00005 -0.00007 -0.00005 0.00004 0.00005 0.00007 0.00005 0.00006 0.00008 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00003 0.00013 0.00011 0.00015 -0.00026 -0.00029 -0.00024 -0.00020 -0.00014 0.00018 0.00025 0.00026 0.00030 -0.00013 -0.00009 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00007 0.00007 0.00006 0.00005 0.00004 0.00004 -0.00094 -0.00081 -0.00094 -0.00097 -0.00084 -0.00096 -0.00096 -0.00083 -0.00096 0.00024 0.00024 0.00026 0.00016 0.00016 0.00018 0.00020 0.00020 0.00023 -0.00016 -0.00005 -0.00023 -0.00012 0.00000 0.00010 0.00006 0.00016 0.00006 0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00019 0.00008 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00013 0.00002 0.00003 -0.00008 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00005 0.00012 0.00016 -0.00017 -0.00021 -0.00006 -0.00010 0.00002 -0.00002 -0.00004 -0.00007 0.00000 0.00004 0.00001 0.00004 0.00028 0.00037 0.00034 0.00022 0.00031 0.00028 0.00025 0.00035 0.00031 3.46822 3.47294 3.48803 3.60656 2.80912 2.80946 2.80830 2.80035 2.79966 2.78631 2.80614 2.69590 2.70238 2.90449 2.11493 2.09068 2.90513 2.08815 2.11547 2.91525 2.11309 2.09418 2.09096 2.11818 2.11839 2.09125 2.92290 2.09181 2.08682 2.08538 2.10069 2.08830 2.11735 2.08823 2.69095 2.68317 2.68890 2.68678 2.66000 2.66109 2.66993 2.06710 2.66835 2.06772 2.67379 2.06920 2.66918 2.67281 2.06962 2.06664 2.66858 2.07015 2.06854 2.89770 2.08597 2.08640 2.08777 2.08600 2.09341 1.69805 1.74606 1.91252 1.95320 1.97044 1.92748 1.96356 1.96332 2.08217 2.08405 2.08692 1.92819 1.94712 1.89592 1.89645 1.90831 1.88714 1.92806 1.91051 1.93923 1.90102 1.90067 1.88342 1.95933 1.95294 1.87545 1.91440 1.89515 1.86274 1.92702 1.89710 1.94588 1.91022 1.89735 1.88560 1.92811 1.94598 1.89646 1.89756 1.90925 1.88577 1.96814 1.89704 1.92280 1.88718 1.92186 1.86331 1.97735 1.86432 1.94615 1.88657 1.91940 1.86476 1.91444 1.97850 1.91447 1.88481 1.88495 1.88414 2.10115 2.12089 2.06087 2.09930 2.12542 2.05838 2.07518 2.09462 2.11180 2.07615 2.08828 2.11726 2.10876 2.09296 2.08126 2.10808 2.09328 2.08167 2.10086 2.08535 2.09648 2.09508 2.08485 2.10222 2.09612 2.08392 2.10301 2.07946 2.10668 2.09703 2.10351 2.08253 2.09694 2.08200 2.09506 2.10608 1.97328 1.87532 1.80898 1.95339 1.95502 1.88985 1.93723 1.93683 1.92623 1.88494 1.88668 1.89027 0.64193 -2.55970 -0.63447 2.56513 1.14337 -2.04671 1.18799 -0.97613 -2.97450 1.01738 -1.09415 3.11050 -3.06621 1.10543 -0.97310 -1.01586 -3.10911 1.09565 3.07762 0.98436 -1.09407 2.81253 -1.30931 0.72997 -1.30310 0.85826 2.89754 1.00136 3.09687 -1.10968 -3.07222 -0.97672 1.09992 -1.00056 1.11156 -3.09513 3.07289 -1.09817 0.97832 3.07992 -1.09508 1.01228 -1.01303 1.09516 -3.08067 -1.00131 -3.07659 1.17524 2.40216 0.32688 -1.70448 2.71820 -0.44880 -0.68570 2.43048 -2.71050 0.44490 0.69368 -2.43410 -1.01455 -3.10215 1.12517 1.12686 -0.96073 -3.01660 -3.10020 1.09539 -0.96048 1.01231 -1.12837 3.09917 3.11127 0.97059 -1.08506 -1.12198 3.02052 0.96487 -3.10977 -1.01745 1.01851 0.99073 3.08305 -1.16417 -1.03878 1.05353 3.08950 -1.07175 0.99066 3.02048 3.11345 -1.10733 0.92249 1.08368 -3.13710 -1.10727 -0.08653 3.11571 3.07961 -0.00133 3.11364 -0.04988 -0.05280 3.06687 0.07164 -3.12895 -3.08323 -0.00065 -3.11984 0.04113 0.03525 -3.08697 -3.02818 0.07958 0.05209 -3.12333 3.04878 -0.07534 -0.03341 3.12566 -3.13376 0.05680 0.02961 -3.06301 -0.03615 3.12723 3.08619 -0.03361 -0.04840 3.08820 3.12724 -0.01935 -3.09840 0.04817 -0.00549 3.14107 0.03274 -3.11770 -3.12652 0.00622 0.00161 -3.13108 3.12123 -0.01146 -1.04997 1.04622 -3.14136 1.07072 -3.11627 -1.02066 -3.08612 -0.98992 1.10569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004405 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.583095e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 24 24 25 26 26 26 27 27 27 16 17 21 26 6 7 8 9 10 13 12 14 15 9 28 29 10 30 31 11 32 33 34 35 36 37 12 38 39 40 41 42 43 44 16 18 17 19 20 22 21 45 24 46 23 47 23 25 48 49 25 50 51 27 52 53 54 55 56 1.8353 1.8378 1.8458 1.9085 1.4865 1.4867 1.4861 1.4819 1.4815 1.4745 1.4849 1.4266 1.43 1.537 1.1192 1.1063 1.5373 1.105 1.1195 1.5427 1.1182 1.1082 1.1065 1.1209 1.121 1.1066 1.5468 1.1069 1.1043 1.1035 1.1116 1.1051 1.1205 1.105 1.424 1.4199 1.4229 1.4218 1.4076 1.4082 1.4129 1.0939 1.412 1.0942 1.4149 1.095 1.4125 1.4144 1.0952 1.0936 1.4121 1.0955 1.0946 1.5334 1.1038 1.1041 1.1048 1.1039 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 16 21 6 6 7 9 9 10 12 12 14 3 3 3 9 9 28 3 3 3 10 10 30 3 3 3 11 11 32 4 4 4 6 6 34 4 4 4 7 7 36 8 8 8 12 12 38 5 5 5 11 11 40 4 4 4 42 42 43 5 5 16 5 5 17 1 1 14 1 1 15 14 14 21 15 15 24 16 16 23 2 2 18 17 17 25 20 20 21 19 19 25 22 22 24 2 2 2 27 27 52 26 26 26 54 54 55 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 26 26 26 27 27 27 27 27 27 17 26 7 8 8 10 13 13 14 15 15 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 6 34 35 34 35 35 7 36 37 36 37 37 12 38 39 38 39 39 11 40 41 40 41 41 42 43 44 43 44 44 16 18 18 17 19 19 14 20 20 15 22 22 21 45 45 24 46 46 23 47 47 18 23 23 25 48 48 21 49 49 25 50 50 24 51 51 27 52 53 52 53 53 54 55 56 55 56 56 97.29 100.0472 109.5816 111.9063 112.8985 110.4362 112.5043 112.49 119.2984 119.4071 119.5681 110.478 111.5612 108.6264 108.6586 109.3404 108.1246 110.4696 109.4624 111.1102 108.9211 108.9008 107.9128 112.2628 111.8939 107.4553 109.6853 108.5857 106.7274 110.4086 108.6957 111.49 109.4493 108.7113 108.0372 110.4734 111.4963 108.6584 108.7216 109.3935 108.0463 112.7658 108.6922 110.1706 108.122 110.1136 106.7648 113.2962 106.8177 111.5077 108.0904 109.9706 106.8446 109.6889 113.3589 109.6906 107.9912 108.0023 107.953 120.3868 121.5182 118.0795 120.2806 121.7795 117.9354 118.8999 120.0117 120.9974 118.9559 119.6471 121.3112 120.8221 119.9203 119.2457 120.7848 119.9363 119.2697 120.3712 119.4804 120.1201 120.0391 119.4506 120.4511 120.0986 119.3987 120.4951 119.1421 120.705 120.1523 120.5222 119.3169 120.1491 119.2894 120.037 120.6716 113.0613 107.4503 103.6446 111.9207 112.0168 108.2779 110.993 110.9705 110.3645 107.9969 108.103 108.3067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 26 26 21 21 21 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 14 14 14 15 15 15 12 12 15 15 12 12 14 14 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 8 8 8 38 38 38 39 39 39 5 5 18 18 5 5 16 16 5 5 19 19 5 5 17 17 1 1 14 14 1 1 15 15 14 14 45 45 15 15 46 46 16 16 47 47 2 2 18 18 17 17 48 48 19 19 50 50 2 2 2 52 52 52 53 53 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 26 26 26 26 16 16 17 17 21 21 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 24 24 24 24 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 14 20 15 22 18 23 27 52 53 9 28 29 9 28 29 10 30 31 10 30 31 11 32 33 11 32 33 6 34 35 6 34 35 7 36 37 7 36 37 42 43 44 42 43 44 11 40 41 11 40 41 16 18 16 18 17 19 17 19 4 34 35 4 34 35 4 34 35 4 36 37 4 36 37 4 36 37 12 38 39 12 38 39 12 38 39 5 40 41 5 40 41 5 40 41 1 20 1 20 21 45 21 45 1 22 1 22 24 46 24 46 23 47 23 47 25 48 25 48 2 23 2 23 25 50 25 50 21 49 21 49 20 49 20 49 24 51 24 51 22 51 22 51 54 55 56 54 55 56 54 55 36.7747 -146.6588 -36.3506 146.9713 65.481 -117.3031 68.0667 -55.9304 -170.4252 58.2896 -62.6925 178.2189 -175.6831 63.3348 -55.7539 -58.1997 -178.134 62.781 176.3414 56.4071 -62.6779 161.1776 -74.988 41.8539 -74.6292 49.2052 166.0471 57.3765 177.4408 -63.5771 -176.0225 -55.9582 63.0238 -57.3302 63.6849 -177.3418 176.0609 -62.924 56.0493 176.4667 -62.7441 57.9974 -58.042 62.7472 -176.5113 -57.3784 -176.2817 67.3276 137.6486 18.7453 -97.6454 155.753 -25.7068 -39.2985 139.2417 -155.3154 25.4737 39.7525 -139.4584 -58.1295 -177.7396 64.466 64.5643 -55.0457 -172.8401 -177.6284 62.7616 -55.0329 57.999 -64.6527 177.5679 178.2584 55.6067 -62.1728 -64.2876 173.0607 55.2812 -178.1227 -58.2492 58.41 56.8203 176.6938 -66.647 -59.4626 60.4109 177.0701 -61.4203 56.7471 173.0462 178.3781 -63.4545 52.8446 62.0786 -179.754 -63.4549 -4.9487 178.5199 176.4618 -0.0697 178.3986 -2.8636 -3.0286 175.7092 4.1012 -179.2779 -176.658 -0.0372 -178.7527 2.359 2.0186 -176.8697 -173.513 4.5547 2.9803 -178.9521 174.6851 -4.3168 -1.9127 179.0853 -179.559 3.2533 1.6948 -175.4929 -2.0702 179.1786 176.8254 -1.9258 -2.7735 176.9375 179.1712 -1.1178 -177.5156 2.7717 -0.3114 179.9759 1.8747 -178.63 -179.1345 0.3608 0.0921 -179.3999 178.833 -0.659 -60.1749 59.9229 -180.0058 61.3353 -178.567 -58.4956 -176.8358 -56.738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00522 0.02659 -0.08686 -0.00758 -0.00007 -0.01132 -0.03267 -0.02388 0.00956 0.05053 0.04710 0.07409 -0.00848 0.16605 -0.10408 0.05518 -0.05870 0.06490 0.02443 0.02334 -0.02108 -0.03338 0.02953 0.12062 0.11477 -0.33868 -0.05201 0.23144 -0.51445 -0.75334 -0.13780 -0.35845 0.17519 0.82974 0.60170 -0.05109 -0.20055 0.90041 -0.22860 -0.06198 -0.96535 -0.27744 -0.68667 0.01535 0.54769 0.05159 0.00259 -0.25712 0.11506 0.10098 -0.04936 -0.28750 -0.06032 -0.37305 0.03258 0.22601 -0.11845 0.13931 0.08348 -0.21465 0.12150 -0.01124 0.10885 -0.32510 -0.45017 -0.20554 -0.15715 -0.15212 0.08503 -0.01030 0.27407 -0.04720 0.05894 0.10145 0.03710 0.15775 -0.15544 -0.11480 0.12395 0.06192 -0.07368 -0.11496 -0.19628 0.10305 0.19705 0.02492 0.07844 0.05064 -0.09404 -0.08186 -0.23544 -0.02626 0.19423 -0.18602 -0.01369 0.05942 0.13112 0.07005 -0.14447 -0.04176 0.19690 0.39447 0.04672 0.23546 0.08579 -0.25398 0.03208 -0.02251 -0.10687 -0.12412 0.05407 -0.29636 -0.28690 -0.38174 0.11709 0.06629 -0.19225 -0.28891 -0.28512 0.12061 0.04513 -0.48896 0.51998 0.00752 -0.35130 -0.34280 -0.45960 0.06189 0.10344 -0.36309 -0.01872 -0.26095 0.14103 0.28663 0.31328 -0.10230 0.27807 0.17074 0.12420 -0.24997 0.15500 0.12957 0.34777 0.10880 -0.18625 0.15547 -0.34375 -0.10961 0.09697 -0.12454 -0.20075 0.33255 0.62828 -0.18454 -0.06297 0.51152 0.48303 -0.27985 -0.13420 0.14573 -0.69336 0.00112 0.12069 0.25066 -0.29279 -0.46059 -0.18981 -0.11061 -0.04129 -0.20162 -0.06957 -0.13093 0.14093 0.61826 -0.67657 -0.09841 -1.26249 0.75200 1.44786 -0.64888 0.17376 -0.30589 -0.17999 -0.36137 -0.05809 0.00809 0.25627 0.78569 0.22033 0.05115 -0.14020 0.29653 -0.41123 0.12861 -0.05486 -0.09166 -0.15281 0.19411 -0.08814 -0.30812 -0.47933 0.02017 0.04205 -0.13759 0.03150 0.17853 0.14467 -0.04395 -0.00375 0.01914 0.07245 -0.05947 0.01782 -0.04236 -0.11545 0.05090 -0.03413 -0.03447 -0.01014 -0.10661 0.00053 0.00664 0.03125 0.00235 -0.00117 0.00645 0.01527 0.00800 -0.11300 -0.02819 -0.00870 -0.00624 -0.01171 -0.00427 -0.01251 0.00066 -0.00006 -0.00091 -0.00471 -0.00276 0.00851 -0.02341 0.00957 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.7674 -1.8349 1.8653 3.1575 -171.7273 -178.9711 -171.6574 12.0844 1.3327 -4.1926 2.3913 -4.8525 2.4612 12.0844 1.3327 -4.1926 40.8809 -183.1828 31.7206 15.0554 -70.0159 -0.3967 -35.1039 -23.5185 -9.2247 20.1193 -8860.5765 -7204.2302 -1692.4899 125.4766 -103.2798 177.3999 -183.1911 -75.8161 -154.7285 -2427.5170 -1810.3222 -1372.9097 11.1145 15.4327 63.5198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.3854999999997 AuxInfo=1/0/N:27,13,26,24,25,11,19,22,23,20,8,12,9,10,6,7,18,21,15,14,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56SSNNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s16;s2s18;s17;s20s21;s19;s22s24;s2;s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s20;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1725846 0.1152540 0.0821189 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= 320 320 320 320 321 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 26106 NPrTT= 128923 LenC2= 21669 LenP2D= 64208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.79D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 318 318 318 318 318 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1813.97140854929 -1814.06905014473 -0.097641595439 -1814.38702089178 -0.317970747050 -1814.33484161927 0.052179272503 -1814.50029536257 -0.165453743293 -1814.50328678619 -0.002991423627 -1814.50369424163 -0.000407455440 -1814.50384977632 -0.000155534685 -1814.50385709545 -0.000007319130 -1814.50380779365 0.000049301801 -1814.50380808458 -0.000000290929 -1814.50380816600 -0.000000081425 -1814.50380857196 -0.000000405953 -1814.50380859114 -0.000000019181 -1814.50380859182 -0.000000000680 -1814.50380859198 -0.000000000163 -1814.50380859199 -0.000000000005 -1814.50380859 17 1.808646810274e+03 -9.935989643787e+03 3.473656449796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557596. IVT= 378486 IEndB= 378486 NGot= 2818572288 MDV= 1057546333 LenX= 1057546333 LenY= 1057427556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95332501e-01 -7.21895331e-01 7.33864374e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002436983 -0.005359350 -0.027173983 -0.020964461 0.036063335 0.007586944 0.003629833 0.001680630 0.010007133 0.000819200 0.000567489 -0.007566940 -0.001193485 -0.006910689 0.012643677 0.009744716 -0.003223886 0.004456977 0.017352921 0.001971324 0.003623386 -0.006429091 0.002331031 0.011461005 -0.010048755 -0.001155996 -0.006105730 -0.009202474 0.000555590 -0.008207755 0.006289188 0.007200915 0.006128762 0.011283220 -0.001759800 0.002879113 0.000153682 0.000522457 -0.011098366 -0.003930004 -0.003581837 0.003362751 -0.001016569 0.005780870 0.000335762 0.001076613 0.011123002 -0.005403648 -0.009164086 -0.010206120 0.000679491 -0.001168233 -0.005649338 0.009477740 -0.002358657 -0.000602982 0.010329194 -0.007172832 -0.008560076 -0.002674057 0.002145693 -0.008860192 0.002997429 0.001799718 0.006902115 -0.008018698 0.000418163 0.012542936 -0.012796742 0.000597994 -0.002738216 0.007696334 -0.009788984 -0.012627541 -0.005312704 0.018160560 -0.010306063 0.000962878 0.012634180 -0.004434703 -0.000951887 -0.003877072 0.000102045 -0.012845959 -0.003391131 -0.003954752 0.004623382 -0.004939351 0.003277435 0.005637689 -0.004544312 0.001992987 -0.012585026 -0.008893754 0.002509666 -0.011730661 -0.000655267 -0.007470796 0.001711926 0.002577200 -0.003833260 -0.005005463 0.003994987 -0.002188145 0.013376040 0.003947650 -0.000185761 0.013615061 0.002973990 0.004086095 -0.004610110 0.004056196 -0.002234863 0.005128274 0.003705949 0.006111319 -0.005229033 -0.011719584 -0.006269566 -0.005301763 0.000244537 0.007909053 0.003038383 0.001343917 0.006068142 -0.001939208 0.008793488 -0.001420914 0.012382798 0.000548853 -0.005890306 -0.002700105 0.000046780 -0.001932490 0.004646996 0.005325322 0.004341158 0.003781031 -0.002812862 -0.002882064 -0.004358418 0.000103159 0.003024452 -0.005729146 0.002793969 0.004728839 -0.000883666 -0.001151060 -0.003034276 0.005168542 -0.003928231 -0.004347119 -0.002676212 -0.001066699 -0.004725457 0.005238805 -0.001914217 0.006842964 0.003400165 -0.004981537 -0.003476519 -0.003411421 -0.001194738 0.004173527 -0.003619530 0.008508784 -0.002586304 0.001558564 0.036063335 0.007344728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1814.52983390950 -1814.52984749513 -0.000013585630 -1814.52984737617 0.000000118959 -1814.52984757980 -0.000000203631 -1814.52984759578 -0.000000015978 -1814.52984760027 -0.000000004487 -1814.52984760056 -0.000000000297 -1814.52984760072 -0.000000000157 -1814.52984760065 0.000000000067 -1814.52984760 9 1.807046492888e+03 -9.836414256081e+03 3.425030491695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557596. IVT= 378486 IEndB= 378486 NGot= 2818572288 MDV= 1057546333 LenX= 1057546333 LenY= 1057427556 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74105 1.22733 0.97822 1.00689 1.07892 0.87975 1.80393 1.79410 1.79733 0.21004 0.21143 0.21103 0.76987 0.64579 0.68696 0.72627 0.44474 0.55392 0.74105 1.22734 0.97800 1.00778 1.07270 0.87261 1.79276 1.79615 1.80625 0.21212 0.21178 0.20979 0.62315 0.66402 0.79854 0.46677 0.56517 0.77969 1.15943 0.83083 0.83155 0.76710 0.94576 0.89898 1.15758 0.13077 0.03716 0.32571 1.15941 0.83090 0.83475 0.73002 0.94677 0.89924 1.16264 0.11435 0.04488 0.33918 1.15909 0.83111 0.80255 0.78235 1.03277 1.00977 1.05132 0.22699 0.16828 0.22752 1.17433 0.81415 0.73243 0.62305 0.87951 0.83138 0.91975 0.07950 0.11214 0.19400 1.17432 0.81413 0.73079 0.63839 0.88221 0.85543 0.89726 0.07368 0.11973 0.16535 1.17434 0.81419 0.73168 0.63154 0.79387 0.91420 0.92068 0.03191 0.12344 0.17668 1.17434 0.81416 0.73189 0.62885 0.88164 0.85075 0.89727 0.08844 0.12399 0.18780 1.17434 0.81417 0.73170 0.63001 0.87892 0.83452 0.91637 0.08344 0.11336 0.20925 1.17427 0.81412 0.72248 0.64090 0.84958 0.91168 0.90510 0.07174 0.16722 0.17357 1.17432 0.81420 0.72929 0.66909 0.86397 0.94958 0.81816 0.09104 0.20805 0.10951 1.17430 0.81433 0.73534 0.68106 0.79490 0.94806 0.93178 0.09179 0.22868 0.21408 1.17436 0.81391 0.76116 0.32210 0.83160 0.84525 0.90049 0.14345 -0.08688 -0.24091 1.17438 0.81395 0.76255 0.31434 0.81780 0.82611 0.92863 0.03184 0.11874 -0.26534 1.17438 0.81386 0.73696 0.68229 0.83202 0.86962 0.88521 0.25918 0.08776 0.04917 1.17439 0.81388 0.73893 0.66418 0.88343 0.84830 0.85359 0.14046 0.21578 0.01390 1.17432 0.81397 0.74796 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0.26753 0.51317 0.26484 0.50872 0.30554 0.51316 0.26453 0.51575 0.20880 0.51718 0.23746 0.51350 0.23649 0.51401 0.23849 0.51316 0.22650 0.51576 0.25629 0.51526 0.25223 0.51169 0.23791 0.51011 0.23689 0.50870 0.25240 0.50852 0.26022 0.50826 0.27907 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S S 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.232415 0.174341 -0.084859 -0.062151 -0.291753 -0.360246 -0.351273 -0.312500 -0.379127 -0.386082 -0.430657 -0.427192 -0.614312 0.535475 0.476994 -0.390458 -0.346843 -0.299665 -0.334997 -0.263439 -0.208490 -0.267507 -0.299239 -0.238580 -0.252288 -0.623693 -0.613659 0.189110 0.202463 0.199847 0.193817 0.212338 0.192417 0.204673 0.183968 0.182666 0.204838 0.221970 0.236123 0.222738 0.217426 0.221995 0.185742 0.222311 0.275454 0.245355 0.250013 0.247500 0.260341 0.227952 0.232510 0.250397 0.252998 0.238897 0.231255 0.212671 0.00000 5.93947701e-01 -6.31088284e-01 7.25904708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5097 -1.6041 1.8451 2.8734 -168.5028 -179.9564 -171.6048 12.3637 0.6384 -5.8842 4.8518 -6.6017 1.7499 12.3637 0.6384 -5.8842 21.0116 -139.5489 27.9935 26.3433 -73.4548 0.3487 -33.8861 -16.4048 -5.8723 17.6343 -9971.7118 -6704.6850 -1728.9373 199.7627 -43.5764 76.9760 -200.8200 1.8304 -184.8727 -2588.6912 -2023.1707 -1313.5596 -30.6889 48.2829 62.0341 0 -1814.5298476 2.504E-9 1.004E-5 3.6072242,-4.9082031,1.3009789,9.1921309,0.474609,-4.3747834 C01 [X(C22H29N3S2)] 0.5939477 -0.6310883 0.7259047 @ 0.000003702 0.000007709 0.000018844 -0.000008259 -0.000022557 -0.000007413 -0.000000770 -0.000016418 -0.000003110 0.000005228 -0.000001048 0.000006154 -0.000004001 0.000026689 -0.000010071 -0.000012787 0.000016374 0.000005413 0.000002551 -0.000002122 -0.000003039 0.000001402 -0.000003724 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0.000000968 -0.000005414 0.000005933 0.000003157 -0.000002162 0.000006910 -0.000002421 0.000002974 -0.000002581 0.000005394 -0.000002705 -0.000001651 0.000007414 0.000004234 0.000002564 -0.000005283 0.000002773 -0.000000504 -0.000005796 -0.000001370 -0.000002990 0.000002330 0.000000417 -0.000006039 0.000001356 -0.000003937 0.000001760 0.000000695 -0.000005601 -0.000007320 0.000003219 -0.000008301 0.000005195 -0.000000510 0.000000256 -0.000000943 0.000004129 0.000007242 0.000001381 -0.000002574 0.000004696 -0.000004404 0.000000308 0.000009535 0.000004746 -0.000007458 -0.000002541 -0.000008148 -0.000005882 0.000004559 -0.000000763 0.000002626 -0.000003566 0.000004127 0.000006451 0.000000435 0.000003811 0.000004374 -0.000005547 0.000001752 0.000009354 0.000001584 0.000008071 0.000012488 -0.000009267 0.000005123 370.3854999999997 AuxInfo=1/0/N:27,13,26,24,25,11,19,22,23,20,8,12,9,10,6,7,18,21,15,14,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56SSNNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s16;s2s18;s17;s20s21;s19;s22s24;s2;s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s20;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000005440 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H29N3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.3854999999997 0 1 AuxInfo=1/0/N:27,13,26,24,25,11,19,22,23,20,8,12,9,10,6,7,18,21,15,14,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56SSNNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s16;s2s18;s17;s20s21;s19;s22s24;s2;s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s20;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25351.inp" -scrdir="/scratch/" chk=000005440-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005440 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 32 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000030 0.080682 0.023091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102999e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2789.8074361500 344 788 344 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H29N3S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.3854999999997 AuxInfo=1/0/N:27,13,26,24,25,11,19,22,23,20,8,12,9,10,6,7,18,21,15,14,17,16,4,3,5,2,1/E:(13,14)(15,16)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:56SSNNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s4s6;s4s7;s8;s5s11;s4;s5;s5;s1s14;s1s15;s14;s15;s16;s2s18;s17;s20s21;s19;s22s24;s2;s26;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s18;s19;s20;s22;s23;s24;s25;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1725846 0.1152540 0.0821189 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= 26106 NPrTT= 128923 LenC2= 21669 LenP2D= 64208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.79D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 317 318 318 319 319 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1814.05368941776 -1814.14321443158 -0.089525013818 -1814.43200132479 -0.288786893207 -1814.41621480848 0.015786516305 -1814.52343295841 -0.107218149928 -1814.52909890933 -0.005665950921 -1814.52943713056 -0.000338221233 -1814.52956125872 -0.000124128155 -1814.52956921143 -0.000007952711 -1814.52976041751 -0.000191206076 -1814.52976080445 -0.000000386943 -1814.52976099806 -0.000000193608 -1814.52976146829 -0.000000470234 -1814.52976150542 -0.000000037127 -1814.52976150655 -0.000000001130 -1814.52976150680 -0.000000000253 -1814.52976150680 0.000000000004 -1814.52976150690 -0.000000000102 -1814.52976151 18 1.807046927135e+03 -9.836414902762e+03 3.425030777970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558168. IVT= 379058 IEndB= 379058 NGot= 2818572288 MDV= 1057545761 LenX= 1057545761 LenY= 1057426984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781195606. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 4.97D+02 7.25D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.10D+02 1.37D+00. 168 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.02D+00 6.96D-02. 168 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.99D-04 1.17D-03. 97 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 7.05D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 7.54D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.28D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.932 -78.220 324.308 5.347 8.165 256.801 473.744 -153.800 570.294 27.590 14.956 549.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7422.300S 2017-04-14T04:43:47.000+02:00 -88.09875 -88.07671 -14.03824 -13.98384 -13.98351 -9.96019 -9.95862 -9.94409 -9.94172 -9.94036 -9.93734 -9.92921 -9.91598 -9.91440 -9.91427 -9.91349 -9.91262 -9.91202 -9.91200 -9.91161 -9.91113 -9.91113 -9.90985 -9.90775 -9.90670 -9.89965 -9.89239 -7.70014 -7.67767 -5.72316 -5.71866 -5.70916 -5.70113 -5.69631 -5.68641 -0.88952 -0.85216 -0.81539 -0.79238 -0.78457 -0.74492 -0.72026 -0.71221 -0.69652 -0.68615 -0.68380 -0.66898 -0.65534 -0.64103 -0.61741 -0.60514 -0.57760 -0.57191 -0.56752 -0.55547 -0.54597 -0.53842 -0.52494 -0.50442 -0.48505 -0.48337 -0.46089 -0.44704 -0.43522 -0.42829 -0.42728 -0.41667 -0.41384 -0.40894 -0.40535 -0.40349 -0.40145 -0.39788 -0.38827 -0.38741 -0.38680 -0.37450 -0.37108 -0.36365 -0.35459 -0.35057 -0.34609 -0.33958 -0.33505 -0.33346 -0.33106 -0.32789 -0.32285 -0.31936 -0.31465 -0.30874 -0.30663 -0.30123 -0.29827 -0.29388 -0.28609 -0.28250 -0.28000 -0.26729 -0.25805 -0.23518 -0.23194 -0.20487 -0.19029 -0.16845 -0.15877 -0.15815 -0.05284 -0.04771 -0.04295 -0.02710 0.00322 0.01813 0.02478 0.03485 0.05608 0.06712 0.07749 0.07970 0.08600 0.08959 0.09781 0.09974 0.10568 0.11158 0.11418 0.12031 0.12447 0.12634 0.12909 0.13071 0.13191 0.13557 0.13930 0.14466 0.14635 0.14912 0.15279 0.15688 0.15992 0.16339 0.16781 0.17050 0.17493 0.17826 0.18027 0.18487 0.18780 0.19039 0.19345 0.19868 0.20221 0.20790 0.21020 0.21529 0.21773 0.22033 0.22507 0.23204 0.23282 0.23717 0.24193 0.24336 0.24870 0.25551 0.26031 0.26399 0.26895 0.27235 0.27828 0.28767 0.29268 0.29898 0.30339 0.30740 0.31285 0.31675 0.31833 0.32634 0.32701 0.33317 0.33823 0.33943 0.34525 0.34768 0.34958 0.35433 0.35528 0.36110 0.36468 0.36853 0.36891 0.37609 0.37723 0.38181 0.38580 0.38988 0.39331 0.39924 0.40179 0.40844 0.41177 0.41771 0.41832 0.42143 0.42746 0.42970 0.43768 0.44330 0.44624 0.44963 0.45482 0.46992 0.47436 0.47831 0.48735 0.49272 0.50383 0.50977 0.51297 0.52128 0.52987 0.54023 0.54749 0.55976 0.56579 0.57357 0.57969 0.59924 0.60021 0.60984 0.61472 0.62265 0.62628 0.63715 0.64709 0.66551 0.67454 0.68675 0.69109 0.71966 0.72177 0.73198 0.73918 0.75598 0.78094 0.78437 0.80378 0.82446 0.83392 0.84834 0.85519 0.85931 0.86750 0.87217 0.90466 0.91733 0.91933 0.92427 0.92724 0.94051 0.94231 0.94992 0.95134 0.96476 0.96648 0.97356 0.99109 0.99616 1.00589 1.01787 1.01980 1.03623 1.04742 1.04976 1.06594 1.07133 1.08165 1.09313 1.09910 1.11710 1.12456 1.13320 1.14113 1.15209 1.15539 1.16071 1.16957 1.17980 1.18957 1.19911 1.20707 1.22333 1.23006 1.23945 1.24394 1.25431 1.26982 1.29618 1.31752 1.35642 1.40813 1.42589 1.47038 1.48615 1.51795 1.54129 1.60006 1.61196 5.13300 5.15538 5.16235 5.18892 5.22454 5.26010 7.46321 7.52409 22.27673 22.34103 22.48924 22.50918 22.53223 22.54906 22.56185 22.56912 22.58498 22.58589 22.59655 22.61848 22.62876 22.63894 22.65789 22.66990 22.67715 22.68504 22.69197 22.70102 22.77610 22.79075 31.53418 31.56072 31.58186 191.71464 191.79162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S S 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.232482 0.174303 -0.084826 -0.062106 -0.291589 -0.360320 -0.351209 -0.312556 -0.379107 -0.386112 -0.430656 -0.427123 -0.614336 0.535295 0.476873 -0.390418 -0.346800 -0.299667 -0.335042 -0.263371 -0.208425 -0.267511 -0.299347 -0.238582 -0.252285 -0.623673 -0.613580 0.189132 0.202486 0.199833 0.193764 0.212341 0.192423 0.204683 0.183939 0.182675 0.204851 0.221978 0.236101 0.222719 0.217415 0.221997 0.185737 0.222318 0.275465 0.245359 0.249998 0.247515 0.260366 0.227947 0.232508 0.250382 0.252989 0.238875 0.231234 0.212659 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 S S 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 0.232482 0.174303 -0.084826 -0.062106 -0.291589 0.031299 0.042388 0.092208 0.009516 0.001414 0.027423 0.013011 0.015715 0.535295 0.476873 -0.390418 -0.346800 -0.024202 -0.089683 -0.013373 -0.208425 -0.019996 -0.038981 -0.010635 -0.019777 -0.120302 0.069188 0.00000 -5.93005439e-01 -5.88745841e-01 -7.61612079e-01 3.15931825e+02 -7.82200491e+01 3.24307985e+02 5.34745407e+00 8.16450799e+00 2.56801226e+02 -17.2534 -8.5531 -7.2363 -6.3167 -0.0013 -0.0012 0.0004 10.5346 12.4084 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7908 10.3418 12.0241 16.5931 34.4045 47.1355 51.8583 80.5876 85.9697 110.5635 115.7182 126.5410 148.6622 169.1748 211.5788 217.4041 226.0166 229.0896 243.2892 249.3235 255.1691 281.3291 293.8078 310.4751 321.9370 332.5709 336.9949 337.7742 372.7593 378.0130 395.6318 406.3437 414.3333 430.6719 444.4100 472.7101 486.5015 491.7266 521.4062 544.1110 571.9688 590.5420 598.4269 610.5482 627.1477 665.4678 681.7007 716.3748 726.1408 747.8280 750.9902 755.3347 764.0341 774.3469 799.4723 822.3690 845.1161 847.1242 865.4306 870.8143 907.7161 926.8808 928.4972 945.6038 963.2617 972.2632 980.5126 1006.9009 1020.5294 1024.3288 1033.5499 1041.0685 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