Gaussian 09 GINC-KIMIK2027 CBGUSER 000201296 EM64L-G09RevD.01 4-Nov-2017 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 302.2188999999998 0 1 AuxInfo=1/0/N:14,8,24,23,19,22,21,20,17,6,7,10,11,15,16,18,13,9,12,5,4,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:49OOO1NCCCCC3CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s4;s4;s2s3s5;s9;s8;s1s10;s1s11;s9;s13;s17;s13;s18s19;s18;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20621.inp" -scrdir="/scratch/" chk=000201296.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 000201296 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 15 16 12 47 12 7 10 11 6 8 9 12 7 25 26 27 28 14 29 30 13 17 15 31 32 16 33 34 18 20 35 36 37 38 39 40 41 19 42 21 22 21 43 23 44 45 24 46 24 48 49 1.443 1.4418 1.384 0.9939 1.2058 1.5002 1.5009 1.5008 1.5513 1.549 1.5313 1.5375 1.5391 1.1118 1.111 1.1113 1.1133 1.5229 1.1125 1.1094 1.446 1.3779 1.5361 1.1117 1.1116 1.5377 1.1111 1.1106 1.4222 1.4326 1.0964 1.0982 1.0965 1.1039 1.1041 1.1044 1.1037 1.4234 1.0914 1.4309 1.4323 1.3687 1.0893 1.3722 1.0948 1.0889 1.371 1.0894 1.4236 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 12 7 7 10 6 6 6 8 8 9 5 5 5 7 7 25 4 4 4 6 6 27 5 5 5 14 14 29 5 5 13 4 4 4 15 15 31 4 4 4 16 16 33 2 2 3 9 9 18 8 8 8 35 35 36 1 1 1 10 10 38 1 1 1 11 11 40 9 9 19 13 13 21 17 17 21 13 13 23 18 18 19 18 18 24 20 20 24 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 47 10 11 11 8 9 12 9 12 12 7 25 26 25 26 26 6 27 28 27 28 28 14 29 30 29 30 30 13 17 17 15 31 32 31 32 32 16 33 34 33 34 34 3 5 5 18 20 20 35 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 19 42 42 21 22 22 21 43 43 23 44 44 19 45 45 24 46 46 24 48 48 23 49 49 112.2828 112.4152 111.0382 110.8022 109.6345 110.9369 112.6915 103.9184 110.1358 111.6802 107.2972 113.7235 109.3589 109.5858 109.5856 108.5442 105.7329 107.8869 113.0993 109.0838 110.9688 109.361 106.3873 113.0136 109.3082 109.3866 109.8212 110.2143 104.7675 121.2193 119.8413 118.9386 108.5969 108.4511 112.9357 109.9895 109.8008 107.0345 108.4263 113.0124 108.469 109.7296 109.6718 107.4911 118.6288 111.5922 129.7292 118.8248 123.8027 117.3708 110.9146 111.6382 112.0187 107.2331 107.4282 107.3643 110.5321 102.3897 108.9355 112.271 111.8251 110.4575 110.6456 108.9683 102.4362 111.6796 112.2318 110.4711 121.8039 121.5433 116.6523 120.1695 120.0819 119.7471 120.2542 118.5668 121.1764 121.5996 119.3168 119.0652 119.9198 118.8872 121.1925 120.6996 118.476 120.8244 120.5137 120.703 118.7829 119.6893 121.2233 119.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 47 47 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 6 6 8 8 9 9 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 17 17 5 5 13 13 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 20 20 9 9 18 18 9 9 42 42 13 13 22 22 13 13 21 21 17 17 43 43 13 13 44 44 18 18 46 46 20 20 48 48 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 15 15 15 16 16 16 12 12 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 10 38 39 11 40 41 3 5 6 27 28 6 27 28 15 31 32 15 31 32 16 33 34 16 33 34 7 25 26 7 25 26 7 25 26 14 29 30 14 29 30 14 29 30 13 17 13 17 13 17 2 3 2 3 2 3 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 18 20 18 20 19 42 19 42 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 21 22 21 22 23 44 23 44 21 43 21 43 19 45 19 45 24 46 24 46 18 45 18 45 24 48 24 48 23 49 23 49 22 49 22 49 -58.363 -178.1397 64.88 58.4514 -64.7059 178.2613 -1.5545 -179.2363 -81.0369 42.088 160.2599 156.8734 -80.0017 38.1702 177.8122 58.3078 -60.1503 -59.4212 -178.9256 62.6164 -177.7534 60.3698 -58.7169 59.3402 -62.5366 178.3767 57.3285 -179.8174 -64.3458 -178.6514 -55.7972 59.6744 -62.8252 60.029 175.5006 66.0173 -171.355 -57.1745 -59.4482 63.1795 177.36 -178.5626 -55.9349 58.2456 168.7076 -11.6418 -66.8313 112.8193 54.9241 -125.4254 117.1562 -60.1978 -2.4933 -179.8473 -123.2771 59.3689 179.4372 55.0228 -62.0368 56.7075 -67.707 175.2335 -58.3116 177.2739 60.2144 177.8751 58.3503 -62.098 55.5337 -63.9911 175.5607 -59.3926 -178.9174 60.6343 -176.8062 3.6803 3.5402 -175.9734 178.0034 -1.7554 -2.3381 177.9031 58.04 171.6786 -63.5111 176.5776 -69.7838 55.0265 -65.8878 47.7507 172.5611 -58.0971 63.4754 -171.8391 65.7679 -172.6595 -47.9741 -176.3727 -54.8001 69.8853 -2.3471 178.0935 177.1977 -2.3617 -178.3828 3.1939 2.0972 -176.3262 -0.165 -179.5858 179.605 0.1842 -0.126 -179.8991 179.435 -0.3382 1.0232 -178.9489 -178.5381 1.4898 1.421 -178.8112 -179.1735 0.5943 -0.4428 179.8004 177.9845 -1.7723 0.6941 -179.6474 -179.3345 0.3241 -0.9947 179.3394 178.7667 -0.8991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16216 LenP2D= 50669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.55D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00234 0.00330 0.00375 0.00466 0.00574 0.00691 0.00754 0.01106 0.01157 0.01414 0.01677 0.01701 0.01837 0.01857 0.01895 0.01939 0.01967 0.01998 0.02046 0.02106 0.02123 0.02135 0.02178 0.02250 0.02278 0.03087 0.03283 0.03340 0.03840 0.04061 0.04283 0.04493 0.04732 0.04797 0.04944 0.05021 0.05296 0.05424 0.05445 0.05533 0.05673 0.05803 0.06211 0.06267 0.06409 0.07594 0.08312 0.08493 0.08713 0.08782 0.08834 0.08967 0.09039 0.10810 0.11609 0.11687 0.12336 0.12444 0.12699 0.13250 0.14687 0.15107 0.15748 0.15917 0.15981 0.16000 0.16000 0.16000 0.16002 0.16007 0.16028 0.16066 0.16126 0.16574 0.17684 0.18861 0.21500 0.21814 0.22011 0.22114 0.22307 0.22673 0.23554 0.23696 0.24266 0.24881 0.24964 0.25358 0.27428 0.27554 0.27648 0.28679 0.28826 0.29462 0.29919 0.30835 0.30987 0.31492 0.32157 0.32260 0.32373 0.32416 0.32468 0.32485 0.32522 0.32538 0.32598 0.32714 0.32960 0.33218 0.33241 0.33264 0.33358 0.33893 0.34058 0.34116 0.34228 0.34609 0.34873 0.34899 0.34903 0.34941 0.35000 0.36663 0.37369 0.38184 0.38195 0.38666 0.39939 0.40479 0.41275 0.42404 0.47748 0.48035 0.48630 0.48799 0.49096 0.50080 0.57032 0.94191 RFO step: Lambda=-1.78912969D-07. 1 2 3 0.00146020 0.00000125 0.00000000 0.00000046 0.00000012 0.00000012 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 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 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1.89639 1.92037 1.84846 2.11856 2.10003 2.06398 1.91965 1.91563 1.93662 1.90679 1.90520 1.87932 1.91619 1.95110 1.90213 1.90001 1.90789 1.88593 2.10494 1.98968 2.18715 2.07823 2.16168 2.04326 1.91719 1.94561 1.95994 1.88112 1.87345 1.88336 1.94181 1.84056 1.91437 1.93987 1.91088 1.91531 1.94033 1.91464 1.84189 1.90927 1.94153 1.91524 2.13691 2.09664 2.04963 2.09491 2.09341 2.09485 2.09709 2.08128 2.10482 2.12442 2.09876 2.06000 2.09522 2.07697 2.11098 2.11508 2.06587 2.10224 2.10732 2.08804 2.08783 2.08289 2.10497 2.09532 -1.00581 -3.11084 1.11103 1.01121 -1.10283 3.11824 -0.00703 -3.09459 -1.38218 0.78097 2.81348 2.71081 -1.40922 0.62330 3.05530 0.95695 -1.11803 -1.00840 -3.10675 1.10145 -3.05052 1.12218 -0.96130 1.01249 -1.09800 3.10171 1.02058 -3.12337 -1.08416 -3.11656 -0.97733 1.06188 -1.08899 1.05025 3.08946 1.02020 -3.13988 -1.13043 -1.13676 0.98634 2.99580 3.02689 -1.13319 0.87626 2.95921 -0.22054 -1.17783 1.92560 0.98711 -2.19265 1.96491 -1.11969 -0.11491 3.08368 -2.25357 0.94502 3.04413 0.87694 -1.17065 0.92232 -1.24486 2.99073 -1.10949 3.00651 0.95892 3.04764 0.96376 -1.15210 0.92017 -1.16371 3.00362 -1.09624 3.10306 0.98721 3.09667 -0.05256 -0.00753 3.12643 -3.09571 0.05038 0.00890 -3.12820 1.01315 3.05866 -1.10573 3.11684 -1.12084 0.99796 -1.11548 0.93003 3.04882 -1.02372 1.09347 -3.07100 1.11730 -3.04870 -0.92998 -3.10941 -0.99223 1.12649 0.00089 3.13709 -3.13358 0.00262 -3.13423 0.00217 -0.00013 3.13627 -0.00331 3.14065 3.13390 -0.00532 0.00480 3.14149 -3.13140 0.00529 -0.00195 -3.14000 3.13425 -0.00380 -0.00373 -3.14033 3.13546 -0.00114 -0.00310 3.13816 -3.13962 0.00165 -0.00127 -3.13975 3.13671 -0.00177 0.00381 -3.14088 -3.13745 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000018 0.005719 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.692908e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 15 16 12 47 12 7 10 11 6 8 9 12 7 25 26 27 28 14 29 30 13 17 15 31 32 16 33 34 18 20 35 36 37 38 39 40 41 19 42 21 22 21 43 23 44 45 24 46 24 48 49 1.4731 1.4722 1.4102 0.9968 1.2495 1.484 1.4875 1.4865 1.5729 1.5703 1.5583 1.5447 1.5442 1.1048 1.1027 1.1189 1.1061 1.5438 1.1033 1.1043 1.4553 1.4012 1.5371 1.105 1.1196 1.5377 1.1196 1.1067 1.4542 1.439 1.1051 1.1046 1.1054 1.1025 1.1114 1.1116 1.1027 1.428 1.0918 1.4325 1.4347 1.3911 1.0953 1.3966 1.0924 1.0964 1.3942 1.0967 1.4284 1.0957 1.0954 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 12 7 7 10 6 6 6 8 8 9 5 5 5 7 7 25 4 4 4 6 6 27 5 5 5 14 14 29 5 5 13 4 4 4 15 15 31 4 4 4 16 16 33 2 2 3 9 9 18 8 8 8 35 35 36 1 1 1 10 10 38 1 1 1 11 11 40 9 9 19 13 13 21 17 17 21 13 13 23 18 18 19 18 18 24 20 20 24 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 47 10 11 11 8 9 12 9 12 12 7 25 26 25 26 26 6 27 28 27 28 28 14 29 30 29 30 30 13 17 17 15 31 32 31 32 32 16 33 34 33 34 34 3 5 5 18 20 20 35 36 37 36 37 37 10 38 39 38 39 39 11 40 41 40 41 41 19 42 42 21 22 22 21 43 43 23 44 44 19 45 45 24 46 46 24 48 48 23 49 49 109.5441 108.1555 113.0396 112.9526 109.8244 110.3901 111.4015 103.2804 110.3416 112.8438 108.4026 114.7414 107.8381 109.7119 109.7069 107.1026 107.5246 110.8608 111.2983 107.5942 110.8955 109.4119 106.6184 113.9987 109.1002 108.8485 108.6503 110.0271 105.8991 121.3801 120.325 118.2604 109.9947 109.7517 110.9539 109.2482 109.1615 107.683 109.7905 111.7877 108.9747 108.8693 109.3199 108.0542 120.6132 113.9906 125.3132 119.0736 123.8527 117.0723 109.846 111.4756 112.3009 107.7802 107.3404 107.9049 111.2615 105.4554 109.6866 111.1381 109.49 109.7379 111.1733 109.7006 105.5332 109.3907 111.2399 109.7385 122.4336 120.1261 117.4398 120.0278 119.9434 120.0281 120.1537 119.2499 120.5963 121.7187 120.2513 118.0294 120.0485 119.0023 120.9486 121.1842 118.3659 120.4496 120.7398 119.6367 119.6235 119.3412 120.6049 120.0537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 47 47 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 8 8 12 12 6 6 8 8 9 9 5 5 5 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 5 5 17 17 5 5 13 13 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 9 9 20 20 9 9 18 18 9 9 42 42 13 13 22 22 13 13 21 21 17 17 43 43 13 13 44 44 18 18 46 46 20 20 48 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 15 15 15 16 16 16 12 12 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 10 38 39 11 40 41 3 5 6 27 28 6 27 28 15 31 32 15 31 32 16 33 34 16 33 34 7 25 26 7 25 26 7 25 26 14 29 30 14 29 30 14 29 30 13 17 13 17 13 17 2 3 2 3 2 3 4 27 28 4 27 28 4 27 28 35 36 37 35 36 37 35 36 37 18 20 18 20 19 42 19 42 1 38 39 1 38 39 1 38 39 1 40 41 1 40 41 1 40 41 21 22 21 22 23 44 23 44 21 43 21 43 19 45 19 45 24 46 24 46 18 45 18 45 24 48 24 48 23 49 23 49 22 49 22 -57.6232 -178.2241 63.6725 57.9439 -63.1788 178.6669 -0.4204 -177.2782 -79.1762 44.7571 161.2219 155.3498 -80.7169 35.748 175.0996 54.8752 -64.0126 -57.7587 -177.9831 63.1291 -174.8065 64.2638 -55.1014 58.0031 -62.9267 177.7082 58.4698 -178.9598 -62.1322 -178.574 -56.0036 60.824 -62.413 60.1574 176.985 58.4023 -179.9556 -64.8339 -65.1699 56.4722 171.5939 173.3957 -64.9622 50.1595 169.5334 -12.6384 -67.4826 110.3455 56.5526 -125.6193 112.5766 -64.1093 -6.6249 176.6893 -129.1512 54.163 174.5322 50.369 -66.961 52.9759 -71.1873 171.4828 -63.4384 172.3984 55.0685 174.6605 55.263 -65.9649 52.7699 -66.6275 172.1446 -62.7459 177.8566 56.6287 177.4292 -3.0121 -0.4424 179.1162 -177.3694 2.8808 0.5255 -179.2243 58.0338 175.2288 -63.3767 178.5624 -64.2425 57.152 -63.9252 53.2699 174.6644 -58.6598 62.6444 -175.9607 64.0138 -174.682 -53.287 -178.1539 -56.8497 64.5453 0.0503 179.7403 -179.538 0.152 -179.5741 0.1374 -0.0073 179.7042 -0.1985 179.9392 179.5577 -0.3047 0.2828 179.9985 -179.407 0.3087 -0.1156 -179.9116 179.5744 -0.2216 -0.2172 -179.9273 179.6433 -0.0668 -0.178 179.8014 -179.8957 0.0837 -0.0689 -179.8927 179.7228 -0.1009 0.2165 -179.9588 -179.763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:14,8,24,23,19,22,21,20,17,6,7,10,11,15,16,18,13,9,12,5,4,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:49OOO1NCCCCC3CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s4;s4;s2s3s5;s9;s8;s1s10;s1s11;s9;s13;s17;s13;s18s19;s18;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.399116 0.000000 6.840086 2.229030 0.000000 2.858237 4.890269 4.583081 0.000000 6.667538 2.417746 2.487553 3.872365 0.000000 5.218131 3.398257 2.988129 2.457160 1.551258 0.000000 4.264452 3.450809 3.513325 1.500210 2.587696 1.539057 0.000000 7.260101 2.624161 3.728086 4.418261 1.548979 2.554020 3.049179 0.000000 7.728833 3.481197 3.041866 5.021518 1.531275 2.565914 3.947816 2.525309 0.000000 2.448860 5.306398 4.445741 1.500883 4.504442 3.126818 2.473846 5.401009 5.500706 0.000000 2.450801 5.674073 5.759948 1.500789 5.019724 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6.784911 7.944053 5.588375 4.337873 9.555021 10.413275 5.373295 2.883256 6.274474 10.926683 11.673820 5.124467 2.464490 4.909926 2.455631 3.765103 1.394207 1.428368 0.000000 5.156972 3.838887 2.680030 2.691931 2.181563 1.104782 2.180716 3.523048 2.766759 2.834077 4.153138 2.632167 4.103821 4.085206 4.066603 5.061404 2.791082 5.089568 4.099201 4.872833 5.072979 6.418667 6.219999 6.901336 0.000000 5.451139 4.351952 4.008185 2.733456 2.204557 1.102716 2.145214 2.832934 2.834036 3.636674 3.917636 3.426890 4.261251 2.740740 4.667252 4.881969 2.710715 5.219277 4.047263 5.101124 5.116542 6.593577 6.471352 7.128509 1.780506 0.000000 4.599076 2.774851 3.075914 2.158741 2.827782 2.206514 1.118858 3.359188 4.280263 2.654687 2.932737 2.579703 5.338659 4.301307 4.130021 4.312163 4.935186 6.677030 6.344322 5.460069 7.087583 7.808590 6.781070 7.863638 2.614565 3.086908 0.000000 4.797638 3.658498 4.343278 2.101863 2.927079 2.177871 1.106066 2.807088 4.344524 3.388297 2.528428 3.503955 5.516523 3.156694 4.571180 3.981064 4.837351 6.799981 6.247198 5.780829 7.091377 7.999419 7.134305 8.152045 3.087744 2.437199 1.784119 0.000000 8.427117 2.775534 4.051245 5.542823 2.194749 3.532983 4.111915 1.103299 2.766744 6.421988 6.348409 2.874591 2.902604 2.165640 7.830178 7.768340 3.958763 4.184653 4.966124 2.622989 5.057462 4.961177 3.737521 4.794469 4.350545 3.833093 4.192731 3.838781 0.000000 6.983947 2.461299 3.977197 4.193466 2.192185 2.842783 2.773161 1.104276 3.513251 5.217763 4.765235 2.756252 4.192743 2.184131 6.595154 6.245724 4.516052 5.565089 5.798633 4.059696 6.232608 6.519857 5.285524 6.415836 3.833988 3.238797 2.848979 2.268751 1.761877 0.000000 3.430508 4.997731 3.763122 2.131830 4.121159 2.831971 2.697079 5.293784 4.887467 1.104984 3.396650 4.070471 6.151165 5.860227 2.168718 3.858909 4.819016 7.116838 5.994658 6.781482 7.032839 8.405377 8.095527 8.839936 2.145930 3.366100 2.871111 3.751331 6.190057 5.252370 0.000000 2.770266 4.943549 4.305073 2.158112 4.846913 3.713755 2.793076 5.720445 5.979549 1.119605 2.729247 4.483616 7.151386 6.447073 2.178477 3.299223 6.219347 8.308275 7.508023 7.481330 8.446447 9.514150 8.779233 9.730098 3.428774 4.387653 2.509972 3.662994 6.600377 5.326072 1.796126 0.000000 2.764973 5.435462 5.790503 2.167593 5.389361 4.292554 2.805045 5.580203 6.791257 2.739708 1.119597 5.409294 8.002959 5.991122 3.301407 2.175238 7.131088 9.283092 8.526764 8.214716 9.493353 10.499771 9.548794 10.626659 4.639783 4.644778 2.831276 2.856049 6.538335 4.874199 3.756050 2.557582 0.000000 3.431274 5.756571 6.222569 2.122279 5.085025 3.930293 2.684541 5.005013 6.377045 3.392101 1.106686 5.606952 7.664899 4.958215 3.859046 2.171489 6.557383 8.861697 7.908656 8.036228 8.947341 10.135591 9.399817 10.381279 4.533863 3.862284 3.304185 2.273467 6.046899 4.432697 4.232111 3.743242 1.801736 0.000000 8.349320 4.791672 5.944984 5.592177 3.556631 4.113555 4.479363 2.182455 4.093638 6.854055 6.078487 4.773752 4.645573 1.105140 7.994946 7.344791 4.672002 5.609346 5.622449 4.837958 6.029481 6.524118 5.862332 6.642157 5.147508 3.788155 5.027962 3.764446 2.453491 2.538939 6.843747 7.270248 6.517130 5.408373 0.000000 8.180973 4.841590 5.291507 5.373651 2.850621 3.406899 4.349747 2.202776 2.795997 6.442043 6.229547 4.322995 3.491669 1.104633 7.545997 7.362702 3.050767 4.239951 3.882885 4.171320 4.397712 5.343860 5.268380 5.785782 4.228041 2.913276 5.021169 4.023028 2.567424 3.110735 6.175200 7.021253 6.827865 5.769659 1.785249 0.000000 6.766224 4.699580 5.335371 4.059084 2.946005 2.820177 3.196510 2.213713 3.650996 5.352001 4.652653 4.323860 4.702552 1.105437 6.365477 5.791946 3.890750 5.695665 5.037583 5.243401 5.821950 6.885315 6.494249 7.234334 3.841979 2.233138 4.031929 2.599248 3.101841 2.537229 5.366052 5.932178 5.287429 4.062104 1.780887 1.786906 0.000000 2.061863 7.235353 6.131611 3.441796 6.605772 5.212064 4.655814 7.620259 7.410828 2.190943 3.847220 6.503434 8.695180 8.039380 1.102493 3.332631 7.201386 9.612736 8.277192 9.315397 9.407485 10.910834 10.620614 11.370305 4.648691 5.525466 4.784806 5.496116 8.579662 7.407822 2.549181 2.484933 4.082552 4.889329 8.944274 8.425388 7.344694 0.000000 2.123321 7.182622 6.197317 2.752932 6.006399 4.462935 4.105003 6.900308 6.707606 2.176622 3.286629 6.332508 8.107436 6.997799 1.111406 2.684783 6.288092 8.949118 7.334496 8.903855 8.589100 10.332243 10.260347 10.924213 4.044899 4.428418 4.650509 4.803013 7.936468 6.816701 2.482523 3.098376 3.995727 4.084254 7.900684 7.296570 6.181625 1.810618 0.000000 2.122867 7.502734 7.260567 2.741597 6.418012 4.919405 4.093692 6.766396 7.397501 3.275773 2.176077 6.980726 8.824295 6.569860 2.680680 1.111618 7.143410 9.812860 8.323088 9.489643 9.569231 11.198466 10.886249 11.685424 5.063529 4.652147 4.810598 4.218818 7.865246 6.460529 4.075953 3.986223 3.095458 2.481672 7.212847 7.092497 5.561698 3.669216 2.477838 0.000000 2.062245 7.772685 7.846365 3.440398 7.234532 5.867959 4.654980 7.434338 8.443663 3.850161 2.192946 7.539874 9.799157 7.430525 3.333789 1.102674 8.432933 10.935313 9.715839 10.245625 10.875668 12.260810 11.624262 12.578330 6.095323 5.834800 5.057107 4.649381 8.486453 6.874788 4.891985 4.087411 2.482647 2.555320 7.936293 8.144469 6.483970 4.112514 3.670805 1.810946 0.000000 6.830185 5.158406 4.135181 4.410317 2.765785 2.430605 3.911640 3.787279 2.165902 4.834219 5.759420 3.910737 3.451990 3.695674 5.739498 6.524147 1.091794 3.916630 2.160613 4.708182 3.410719 5.351187 5.920971 6.200235 2.286456 2.028351 4.608624 4.389631 4.428085 4.586585 4.134799 5.620884 6.480869 5.831156 4.769017 3.229210 3.607922 6.377785 5.318622 6.172988 7.557915 0.000000 9.046015 7.006545 5.775179 6.833682 4.751550 4.847956 6.362849 5.635766 3.455762 7.100579 8.186702 5.744463 3.952241 5.387969 7.848546 8.827051 2.183487 3.445462 1.095332 5.389070 2.164679 4.645059 6.189366 5.886298 4.569246 4.448439 6.981752 6.805256 5.924651 6.624037 6.259406 7.890784 8.935590 8.237770 6.294870 4.516824 5.543837 8.344056 7.286397 8.353736 9.873907 2.466396 0.000000 9.171320 2.376161 3.175767 6.416290 2.727716 4.267819 4.999371 2.811892 2.812528 6.877526 7.422221 2.424918 2.201760 4.095169 8.371087 8.817722 4.196473 3.469742 4.973104 1.092384 4.691126 3.917140 2.139564 3.431394 4.655652 4.898945 4.729335 5.125159 2.102744 3.302184 6.421272 6.881816 7.465440 7.394085 4.532628 4.204314 4.946462 8.902170 8.582410 9.023493 9.614939 4.937245 6.052161 0.000000 11.048118 7.303424 6.268828 8.594365 5.531851 6.260663 7.787959 6.229419 3.974772 8.857189 9.959692 6.239235 3.487789 6.234615 9.839902 10.827393 3.445575 2.185644 2.169298 4.652144 1.096413 2.696943 4.888069 4.087819 6.083446 6.122240 8.170748 8.162834 6.061281 7.299897 7.975366 9.449667 10.549111 9.973156 6.940706 5.300295 6.790121 10.282280 9.443259 10.490276 11.857982 4.320597 2.512416 5.629784 0.000000 12.373233 7.158291 6.527070 9.735909 6.089028 7.263190 8.654954 6.542718 4.686840 10.020634 11.045386 6.436400 3.484584 6.871598 11.222127 12.132243 4.876642 2.180929 4.072998 3.922123 2.686754 1.096749 3.438153 2.167142 7.220283 7.376066 8.789623 8.946307 5.980985 7.540300 9.183556 10.394939 11.444406 11.030023 7.364940 6.091501 7.702489 11.645689 11.021088 11.965657 13.114507 5.941545 4.778811 5.013881 2.433587 0.000000 7.575739 0.996784 2.360545 5.294357 3.328086 4.131018 4.043779 3.732760 4.345503 5.437543 6.067429 1.964201 4.519716 5.262242 6.958851 7.457024 5.572744 5.881776 6.711000 3.850456 6.842095 6.519576 4.774522 6.070128 4.367094 5.145854 3.180926 4.378776 3.713134 3.409410 5.230976 5.006068 5.728850 6.319618 5.778380 5.817011 5.662950 7.332753 7.518995 7.989032 8.132507 5.870158 7.654337 2.905424 7.860010 7.584607 0.000000 11.580075 4.556339 5.151745 8.855996 5.096453 6.646553 7.449500 5.065118 4.710866 9.236201 9.869048 4.736155 3.464052 6.099064 10.724591 11.266900 5.906573 3.932766 6.190929 2.159764 5.365090 3.426184 1.095708 2.188159 6.923949 7.201315 7.130624 7.551921 4.114680 5.576597 8.694764 9.192239 9.871389 9.823091 6.311363 5.989079 7.090567 11.179617 10.923459 11.464213 12.060915 6.855046 7.268478 2.451816 5.965090 4.341901 4.748744 0.000000 13.017221 6.618654 6.566456 10.289885 6.413589 7.868874 8.998562 6.588466 5.433229 10.608315 11.469778 6.364538 3.978546 7.264597 11.989431 12.747192 6.192530 3.459975 5.881750 3.443318 4.649358 2.167630 2.192524 1.095359 7.979154 8.220273 8.875234 9.188262 5.728587 7.375427 9.888515 10.746559 11.650780 11.431096 7.549556 6.776369 8.255240 12.409416 12.002187 12.773476 13.642243 7.274451 6.807026 4.324348 4.784773 2.507684 6.879149 2.518547 0.000000 0.5222636 0.1138055 0.1079180 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= 276 277 277 278 279 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16156 LenP2D= 50344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 276 277 278 278 280 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.70889761685 -1055.77366729167 -0.064769674825 -1056.01848460773 -0.244817316056 -1054.94353852665 1.074946081073 -1056.01264293029 -1.069104403636 -1056.13266268550 -0.120019755214 -1056.13320839011 -0.000545704601 -1056.13353233238 -0.000323942274 -1056.13357870848 -0.000046376102 -1056.13381708070 -0.000238372221 -1056.13381664123 0.000000439468 -1056.13381772199 -0.000001080753 -1056.13381783759 -0.000000115600 -1056.13381790557 -0.000000067986 -1056.13381790965 -0.000000004075 -1056.13381790977 -0.000000000126 -1056.13381790983 -0.000000000053 -1056.13381790984 -0.000000000012 -1056.13381791 18 1.051756470976e+03 -6.654157824084e+03 2.449749255713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68197191e-01 5.26059022e-01 -5.99550669e-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 8 8 8 7 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 0.016456093 0.003121514 0.009923213 -0.000443588 0.028811349 -0.011276623 0.005145963 -0.039257119 0.058455185 0.000551549 0.017941581 0.006264836 -0.001003919 0.003052712 0.006914071 0.000933801 -0.007802504 -0.002174082 0.001532256 -0.010335844 -0.009832076 -0.001812780 0.014451148 -0.001217731 0.000254246 0.007730656 0.002312617 -0.006153047 -0.011417681 -0.005248163 -0.001985726 -0.008061472 -0.008674961 -0.002982895 0.025223772 -0.042586529 0.008360139 0.006828914 -0.001288208 -0.001542926 -0.002622429 -0.005566176 -0.000426214 -0.000810814 0.010500023 0.005440932 0.009073941 -0.002822697 0.003093460 -0.016696268 -0.002544983 -0.013193055 -0.013056944 0.000082399 0.014285542 -0.007341863 -0.004512925 0.019211344 0.003647925 -0.002249588 -0.014523950 0.004889580 0.003836202 0.004491008 -0.014439463 -0.002473818 -0.014749555 0.005014496 0.003034446 -0.006961256 0.015022911 0.003429383 -0.002047197 0.003912533 -0.002032837 0.002439829 0.005231922 0.002616849 0.002461120 0.000960397 0.003482558 0.003558417 -0.004505905 0.003210876 0.007264149 -0.004466104 -0.004413438 -0.002961843 -0.001988942 -0.000320193 0.004020486 0.001268263 -0.000691135 0.001647296 0.004331903 -0.000357102 0.000374197 0.001494623 0.004069011 0.000162376 -0.001259324 0.001912725 -0.000128418 0.004296554 -0.003663499 -0.003048828 -0.002672420 -0.000151297 0.005146439 -0.002518748 -0.001615343 -0.006487459 -0.003659118 0.001115792 -0.005273445 -0.003895558 -0.000958276 -0.003290903 -0.000413348 -0.005789762 -0.002744089 0.001739893 -0.006817945 0.000930602 0.001378070 0.001501009 0.000028286 -0.004287873 -0.000730316 -0.004716582 -0.001348191 0.004130793 -0.003816162 -0.003218688 0.000265198 -0.003250984 -0.003542209 -0.000070425 0.000558715 -0.004682095 0.002085127 0.000100143 0.004561993 0.000155561 -0.004903568 0.000314272 0.000782250 0.058455185 0.009609317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.14927671128 -1056.14933912337 -0.000062412088 -1056.14976936018 -0.000430236814 -1056.14975930016 0.000010060017 -1056.14977104010 -0.000011739934 -1056.14977120348 -0.000000163384 -1056.14977132471 -0.000000121225 -1056.14977133073 -0.000000006026 -1056.14977133128 -0.000000000545 -1056.14977133148 -0.000000000197 -1056.14977133148 0.000000000001 -1056.14977133 11 1.050855338612e+03 -6.609553422247e+03 2.427958697250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816047 -18.768906 -18.756078 -13.995582 -10.039868 -9.944507 -9.937681 -9.936772 -9.925071 -9.923663 -9.922629 -9.921217 -9.919734 -9.918305 -9.908364 -9.908115 -9.907709 -9.907703 -9.907052 -9.905343 -9.904824 -9.903079 -9.898862 -9.884761 -1.021050 -0.939405 -0.929518 -0.841131 -0.799736 -0.764686 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57.393854 57.404527 57.404682 57.397200 57.391060 57.380687 80.071607 105.850497 105.847439 105.838420 1.050855338612D+03 PT7713.200S Sat Nov 4 04:09:36 2017 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 O O O N 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 -0.234812 -0.430971 -0.171439 -0.100248 0.162306 -0.526043 -0.419472 -0.400517 0.406055 -0.334264 -0.352755 0.055590 0.135786 -0.740306 -0.333391 -0.324520 -0.409347 0.392923 -0.287238 -0.328083 -0.470613 -0.443022 -0.334145 -0.247129 0.252829 0.226350 0.221500 0.218040 0.219128 0.220490 0.210429 0.200846 0.194698 0.209545 0.222015 0.241717 0.218609 0.214428 0.195375 0.194453 0.212230 0.250179 0.230282 0.256547 0.243331 0.242393 0.375588 0.231839 0.232816 0.00000 -9.94451 -9.93768 -9.93677 -9.92507 -9.92366 -9.92263 -9.92122 -9.91973 -9.91830 -9.90836 -9.90812 -9.90771 -9.90770 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13243 0.85935 0.95014 0.90130 1.12024 1.25019 1.03001 0.35841 0.40662 0.23734 1.13238 0.85933 0.95225 0.90013 1.26270 1.03605 1.14214 0.51535 0.26646 0.35704 1.13253 0.85912 0.97711 0.85136 1.01894 1.25785 1.10037 0.36239 0.41137 0.23079 1.15941 0.83087 0.82917 0.76566 0.89702 1.11109 0.99750 0.06197 0.29991 0.13891 1.17436 0.81374 0.71839 0.62393 0.86704 0.86938 0.84263 0.00067 -0.01114 -0.05134 1.17428 0.81404 0.71950 0.69374 0.83158 0.88597 0.94341 0.05458 0.15546 0.23750 1.17432 0.81408 0.72568 0.68514 0.81362 0.87297 0.94546 0.01795 0.13802 0.22745 1.17428 0.81414 0.71968 0.67432 0.94021 0.88279 0.83692 0.19731 0.15083 0.04408 1.17439 0.81375 0.74895 0.43280 0.88157 0.90750 0.78225 -0.20270 -0.12697 0.20256 1.17432 0.81419 0.73345 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AuxInfo=1/0/N:14,8,24,23,19,22,21,20,17,6,7,10,11,15,16,18,13,9,12,5,4,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:49OOO1NCCCCC3CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s4;s4;s2s3s5;s9;s8;s1s10;s1s11;s9;s13;s17;s13;s18s19;s18;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000201296 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:14,8,24,23,19,22,21,20,17,6,7,10,11,15,16,18,13,9,12,5,4,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:49OOO1NCCCCC3CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s4;s4;s2s3s5;s9;s8;s1s10;s1s11;s9;s13;s17;s13;s18s19;s18;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24443.inp" -scrdir="/scratch/" chk=000201296-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 000201296 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000080 0.078009 0.024717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.537919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.5896574517 290 676 290 88 88 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 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8.931493 6.060618 4.951282 6.508683 3.902138 4.285479 5.827953 4.781520 2.479737 6.823953 7.872270 4.847793 2.857241 4.718566 7.760099 8.681276 1.428038 2.445924 0.000000 9.713824 3.352093 3.573397 6.942376 3.072072 4.602816 5.594785 3.327548 2.553787 7.363061 8.061061 3.037325 1.438965 4.347511 8.803082 9.386188 3.798612 2.467769 4.293767 0.000000 10.102029 6.252431 5.273532 7.576830 4.435526 5.201693 6.718449 5.174071 2.878378 7.879716 8.932804 5.175850 2.500271 5.265022 8.928790 9.855943 2.443365 1.432464 1.391055 3.787291 0.000000 11.565211 6.081109 5.587117 8.876363 5.129136 6.396924 7.727387 5.556706 3.821795 9.194317 10.153496 5.419396 2.501159 6.021538 10.462565 11.302182 4.260375 1.434722 3.753572 2.825455 2.483407 0.000000 11.081053 4.448308 4.701471 8.329779 4.468546 5.995968 6.973959 4.598771 3.827244 8.707953 9.435753 4.314170 2.476763 5.524166 10.152065 10.774037 4.927335 2.837063 5.119089 1.396622 4.269411 2.436329 0.000000 11.953035 5.732561 5.613706 9.218622 5.346015 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2.793076 5.720445 5.979549 1.119605 2.729247 4.483617 7.151386 6.447074 2.178477 3.299223 6.219347 8.308275 7.508023 7.481330 8.446446 9.514150 8.779233 9.730099 3.428774 4.387653 2.509972 3.662993 6.600377 5.326073 1.796127 0.000000 2.764973 5.435462 5.790503 2.167594 5.389360 4.292555 2.805046 5.580203 6.791256 2.739709 1.119598 5.409294 8.002959 5.991123 3.301407 2.175238 7.131088 9.283092 8.526764 8.214716 9.493353 10.499771 9.548795 10.626659 4.639782 4.644779 2.831276 2.856049 6.538334 4.874200 3.756050 2.557581 0.000000 3.431273 5.756571 6.222569 2.122279 5.085024 3.930293 2.684541 5.005012 6.377045 3.392101 1.106686 5.606952 7.664898 4.958215 3.859046 2.171488 6.557383 8.861697 7.908655 8.036228 8.947340 10.135591 9.399817 10.381280 4.533862 3.862284 3.304185 2.273467 6.046899 4.432698 4.232111 3.743241 1.801737 0.000000 8.349319 4.791672 5.944984 5.592177 3.556631 4.113554 4.479363 2.182455 4.093638 6.854055 6.078487 4.773752 4.645573 1.105140 7.994946 7.344790 4.672002 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7.430526 3.333790 1.102675 8.432933 10.935314 9.715840 10.245625 10.875668 12.260811 11.624262 12.578330 6.095323 5.834801 5.057107 4.649381 8.486453 6.874788 4.891986 4.087411 2.482648 2.555320 7.936293 8.144469 6.483970 4.112515 3.670805 1.810947 0.000000 6.830185 5.158406 4.135182 4.410317 2.765785 2.430605 3.911640 3.787279 2.165901 4.834219 5.759420 3.910738 3.451989 3.695673 5.739499 6.524147 1.091794 3.916630 2.160613 4.708182 3.410718 5.351187 5.920970 6.200235 2.286457 2.028351 4.608623 4.389631 4.428085 4.586585 4.134799 5.620884 6.480869 5.831156 4.769016 3.229210 3.607923 6.377786 5.318623 6.172989 7.557916 0.000000 9.046014 7.006545 5.775179 6.833682 4.751551 4.847956 6.362848 5.635766 3.455763 7.100579 8.186702 5.744463 3.952240 5.387969 7.848547 8.827051 2.183488 3.445461 1.095331 5.389069 2.164678 4.645059 6.189365 5.886298 4.569247 4.448438 6.981751 6.805256 5.924650 6.624037 6.259406 7.890785 8.935590 8.237770 6.294870 4.516824 5.543837 8.344056 7.286397 8.353737 9.873907 2.466396 0.000000 9.171319 2.376161 3.175767 6.416290 2.727716 4.267819 4.999371 2.811892 2.812528 6.877526 7.422221 2.424917 2.201761 4.095169 8.371087 8.817722 4.196473 3.469743 4.973104 1.092384 4.691126 3.917140 2.139564 3.431394 4.655652 4.898945 4.729335 5.125159 2.102744 3.302184 6.421272 6.881816 7.465440 7.394084 4.532628 4.204314 4.946462 8.902170 8.582411 9.023494 9.614939 4.937245 6.052161 0.000000 11.048118 7.303425 6.268829 8.594366 5.531852 6.260664 7.787959 6.229419 3.974773 8.857189 9.959692 6.239236 3.487790 6.234615 9.839903 10.827393 3.445576 2.185644 2.169298 4.652144 1.096414 2.696943 4.888069 4.087820 6.083447 6.122240 8.170747 8.162834 6.061281 7.299897 7.975366 9.449668 10.549111 9.973156 6.940706 5.300296 6.790121 10.282281 9.443260 10.490276 11.857983 4.320597 2.512416 5.629785 0.000000 12.373233 7.158290 6.527070 9.735908 6.089028 7.263189 8.654953 6.542718 4.686840 10.020633 11.045386 6.436399 3.484583 6.871597 11.222127 12.132242 4.876642 2.180928 4.072998 3.922123 2.686755 1.096748 3.438153 2.167142 7.220283 7.376065 8.789622 8.946306 5.980985 7.540300 9.183556 10.394939 11.444405 11.030022 7.364940 6.091501 7.702489 11.645689 11.021088 11.965657 13.114507 5.941545 4.778811 5.013881 2.433587 0.000000 7.575739 0.996784 2.360544 5.294357 3.328085 4.131017 4.043778 3.732759 4.345503 5.437542 6.067429 1.964201 4.519716 5.262242 6.958851 7.457023 5.572743 5.881776 6.711000 3.850456 6.842095 6.519576 4.774522 6.070128 4.367093 5.145854 3.180926 4.378776 3.713133 3.409410 5.230976 5.006068 5.728850 6.319618 5.778380 5.817011 5.662950 7.332753 7.518995 7.989032 8.132507 5.870158 7.654336 2.905424 7.860011 7.584606 0.000000 11.580075 4.556339 5.151745 8.855997 5.096453 6.646553 7.449501 5.065118 4.710866 9.236201 9.869049 4.736155 3.464052 6.099064 10.724592 11.266900 5.906573 3.932766 6.190929 2.159764 5.365090 3.426183 1.095708 2.188158 6.923950 7.201315 7.130624 7.551922 4.114681 5.576597 8.694764 9.192240 9.871389 9.823091 6.311364 5.989080 7.090567 11.179618 10.923459 11.464214 12.060916 6.855046 7.268478 2.451816 5.965090 4.341900 4.748745 0.000000 13.017221 6.618654 6.566456 10.289885 6.413589 7.868874 8.998561 6.588467 5.433229 10.608314 11.469778 6.364538 3.978546 7.264597 11.989431 12.747192 6.192530 3.459974 5.881749 3.443317 4.649358 2.167630 2.192524 1.095358 7.979154 8.220273 8.875233 9.188262 5.728587 7.375427 9.888515 10.746559 11.650780 11.431096 7.549556 6.776369 8.255240 12.409417 12.002186 12.773476 13.642243 7.274450 6.807025 4.324348 4.784773 2.507683 6.879149 2.518547 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:14,8,24,23,19,22,21,20,17,6,7,10,11,15,16,18,13,9,12,5,4,2,3,1/E:(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,23.1/rA:49OOO1NCCCCC3CCC3C3CCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s5;s4;s4;s2s3s5;s9;s8;s1s10;s1s11;s9;s13;s17;s13;s18s19;s18;s20;s22s23;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s14;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s22;s2;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5222637 0.1138055 0.1079180 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= 18915 NPrTT= 95845 LenC2= 16156 LenP2D= 50344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.70D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 273 275 275 276 276 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.73470106178 -1055.87364101176 -0.138939949982 -1055.97196815003 -0.098327138264 -1055.09529701527 0.876671134758 -1056.06874973687 -0.973452721603 -1056.14053507418 -0.071785337301 -1056.14899986157 -0.008464787395 -1056.14975080140 -0.000750939828 -1056.14983279287 -0.000081991467 -1056.14984275746 -0.000009964595 -1056.14961465251 0.000228104949 -1056.14961363707 0.000001015447 -1056.14961525730 -0.000001620239 -1056.14961532614 -0.000000068836 -1056.14961539024 -0.000000064099 -1056.14961539578 -0.000000005541 -1056.14961539611 -0.000000000333 -1056.14961539624 -0.000000000123 -1056.14961540 18 1.050856024485e+03 -6.609554696969e+03 2.427959399637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565436. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.00D+02 1.00D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.40D+02 2.38D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.43D-01 6.62D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.73D-04 7.54D-04. 89 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.92D-08 1.61D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.78D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.81D-15 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 687 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.786 10.633 233.505 16.018 0.649 163.824 487.906 38.079 496.879 36.160 -0.574 282.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6449.900S Sat Nov 4 04:36:47 2017 -18.81604 -18.76891 -18.75607 -13.99556 -10.03987 -9.94450 -9.93768 -9.93677 -9.92506 -9.92363 -9.92263 -9.92120 -9.91973 -9.91829 -9.90835 -9.90810 -9.90770 -9.90769 -9.90704 -9.90532 -9.90482 -9.90307 -9.89886 -9.88477 -1.02105 -0.93940 -0.92952 -0.84113 -0.79973 -0.76468 -0.74205 -0.70061 -0.69702 -0.68242 -0.67280 -0.66108 -0.64332 -0.61281 -0.58518 -0.57504 -0.56385 -0.55770 -0.54800 -0.53750 -0.50638 -0.50253 -0.46630 -0.45793 -0.45583 -0.44571 -0.43957 -0.42291 -0.41931 -0.41850 -0.41675 -0.41083 -0.40400 -0.39558 -0.38534 -0.37925 -0.37393 -0.36900 -0.36418 -0.35902 -0.35644 -0.35269 -0.34664 -0.34442 -0.33491 -0.32879 -0.32717 -0.32245 -0.31500 -0.31049 -0.30634 -0.30296 -0.29531 -0.29232 -0.28343 -0.28119 -0.27384 -0.25427 -0.25267 -0.23390 -0.22370 -0.20108 -0.19613 -0.17091 -0.07328 -0.05730 -0.04345 -0.01055 0.02851 0.04606 0.05155 0.07136 0.08374 0.09256 0.09524 0.09933 0.10120 0.10872 0.11205 0.11712 0.12160 0.12272 0.12725 0.12903 0.13123 0.13548 0.14013 0.14427 0.14736 0.15005 0.15383 0.15706 0.16042 0.16416 0.16799 0.17314 0.17627 0.17822 0.19091 0.19320 0.19834 0.20027 0.20320 0.20511 0.20977 0.21444 0.22026 0.22355 0.22643 0.23627 0.24160 0.24655 0.24830 0.25587 0.26532 0.27142 0.27826 0.28235 0.28808 0.29969 0.30311 0.30636 0.31134 0.31704 0.32607 0.32964 0.33599 0.33695 0.34076 0.34765 0.35218 0.35503 0.35562 0.36420 0.36684 0.37466 0.37562 0.37948 0.38402 0.38775 0.39350 0.39571 0.40049 0.40490 0.41032 0.42340 0.42575 0.43132 0.43537 0.44182 0.44884 0.45274 0.45630 0.46270 0.47108 0.47419 0.48580 0.49754 0.50091 0.50668 0.51861 0.53415 0.54281 0.55529 0.56234 0.57720 0.58771 0.59181 0.60228 0.61068 0.61606 0.62476 0.63699 0.63831 0.64629 0.66606 0.68579 0.70182 0.71014 0.72966 0.73194 0.76023 0.76856 0.78007 0.79963 0.81451 0.83845 0.84635 0.85482 0.86795 0.88928 0.89420 0.90342 0.90558 0.91350 0.93962 0.94526 0.94737 0.96488 0.97512 0.97799 0.98681 0.99246 1.00158 1.00571 1.02921 1.03728 1.05698 1.05825 1.06496 1.09018 1.09898 1.10144 1.11020 1.12463 1.12726 1.13974 1.14562 1.15208 1.16802 1.18188 1.18967 1.19612 1.21699 1.24720 1.25195 1.26055 1.27954 1.28049 1.31402 1.31748 1.38754 1.39647 1.41599 1.47113 1.48822 1.49874 1.53202 1.59461 1.70392 1.71166 1.79346 22.30373 22.47224 22.47933 22.48228 22.55496 22.57382 22.57471 22.58543 22.59581 22.61320 22.63618 22.65285 22.66063 22.67636 22.68781 22.70336 22.73811 22.75708 22.78214 22.80454 31.54755 41.48555 41.52557 41.57171 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 O O O N 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 -0.246061 -0.423796 -0.201762 -0.091439 0.152255 -0.509772 -0.414726 -0.434531 0.386488 -0.339249 -0.350133 0.057729 0.150799 -0.723759 -0.324464 -0.318263 -0.401846 0.403784 -0.283955 -0.351270 -0.467095 -0.438766 -0.309097 -0.247575 0.253952 0.229134 0.213625 0.219630 0.234275 0.231072 0.215327 0.194133 0.189467 0.210155 0.219072 0.240257 0.215738 0.215666 0.192094 0.191638 0.213312 0.251979 0.227241 0.255681 0.239982 0.238460 0.377376 0.227473 0.229765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.246061 -0.046420 -0.201762 -0.091439 0.152255 -0.026686 0.018530 0.030816 0.386488 0.070211 0.049489 0.057729 0.150799 -0.048693 0.083296 0.086687 -0.149867 0.403784 -0.056714 -0.095589 -0.227113 -0.200307 -0.081623 -0.017810 0.00000 -6.04027829e-01 -3.68244843e-01 7.58643228e-01 2.98786238e+02 1.06331704e+01 2.33505421e+02 1.60184852e+01 6.48787961e-01 1.63824259e+02 -17.2801 -9.3222 -6.2553 -3.7141 -0.0006 -0.0005 0.0010 27.8364 36.5399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2080 27.6314 36.5243 49.1801 63.4255 77.0270 89.9377 102.5349 131.7531 155.8291 165.3230 169.3728 178.2547 200.0440 232.9975 242.4330 261.8656 268.9445 307.8654 315.8624 330.9167 355.4099 386.1219 405.7525 415.1775 429.5227 436.0081 468.0022 471.0164 480.3724 505.1622 523.1620 536.2300 574.8373 595.1167 601.8096 635.0237 656.2953 661.5229 730.1145 742.9275 748.4420 764.8515 782.4018 788.0178 794.5355 801.1089 814.0837 818.4794 840.4468 871.6902 882.2705 893.6258 912.3131 935.9274 965.6242 973.7417 987.0618 994.5621 998.2172 1005.5769 1018.1442 1027.1215 1035.7964 1043.1145 1052.0971 1063.4018 1079.3683 1087.5777 1096.8610 1110.9919 1122.4497 1134.8710 1146.3079 1153.8564 1162.3407 1179.4076 1184.5360 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