Gaussian 09 GINC-KIMIK2025 CBGUSER 000224578 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,8,19,21,20,22,6,7,9,15,17,16,18,10,3,4,5,14,12,13,11,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s9;s10;s11;s11;s2s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12110.inp" -scrdir="/scratch/" chk=000224578.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 000224578 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 4 5 14 6 25 26 7 27 28 9 29 30 8 31 32 8 33 34 35 36 10 37 38 11 39 40 12 13 14 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.5008 1.5024 1.5023 1.1548 1.5376 1.1109 1.1133 1.5379 1.1115 1.1111 1.5391 1.1119 1.113 1.5336 1.1048 1.1083 1.5335 1.1085 1.1047 1.1054 1.1062 1.5324 1.1079 1.1096 1.5531 1.1131 1.1077 1.5337 1.5302 1.4774 1.4064 1.3993 1.4007 1.4051 1.3953 1.0907 1.3992 1.0898 1.4 1.0897 1.3959 1.0905 1.3997 1.0892 1.3968 1.0892 1.3963 1.0891 1.3993 1.089 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 6 6 25 1 1 1 7 7 27 1 1 1 9 9 29 3 3 3 8 8 31 4 4 4 8 8 33 6 6 6 7 7 35 5 5 5 10 10 37 9 9 9 11 11 39 10 10 10 12 12 13 11 11 15 11 11 16 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 4 5 5 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 14 13 14 14 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 110.8346 111.1384 109.8744 109.9829 112.7 107.6882 109.9264 109.4 107.0348 109.8914 107.791 112.7546 109.3571 109.8233 107.1216 111.2079 112.9113 107.8421 109.1488 109.0475 106.5069 111.1233 109.6376 109.3088 110.5658 109.5977 106.4917 111.0982 109.3007 109.6623 109.582 110.5735 106.5097 109.8345 110.2208 110.1746 110.2016 110.185 106.1681 111.508 108.7889 109.9969 110.5325 109.9402 105.9169 113.2005 108.5888 109.7806 109.5061 109.6241 105.8741 113.107 109.481 107.2438 108.3911 106.6732 111.9709 118.2018 122.4881 119.3056 122.1386 118.4358 119.4194 120.3731 119.9485 119.6782 120.0983 121.0191 118.8826 120.1509 121.0486 118.8005 120.2676 119.9372 119.7945 120.1296 119.8636 120.0068 120.3588 119.6071 120.0341 120.381 119.593 120.0259 120.1847 119.8321 119.983 119.6582 120.0973 120.2444 119.6709 120.2068 120.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 2 2 14 14 11 11 29 29 -1 -2 179.4949 estimate D2E/DX2|estimate D2E/DX2 178.6299 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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 13 13 14 14 10 10 12 12 14 14 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 10 37 38 10 37 38 10 37 38 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 11 39 40 11 39 40 11 39 40 12 13 14 12 13 14 12 13 14 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 59.7517 -63.2871 178.8918 -177.7604 59.2008 -58.6203 -59.8031 -178.9004 63.0736 176.9769 57.8797 -60.1464 68.9671 -54.1253 -171.5183 -167.9915 68.9161 -48.4768 -57.431 -179.9579 63.6578 67.2216 -55.3052 -171.6896 -175.5184 61.9547 -54.4297 57.5556 -63.4921 -179.9076 175.6882 54.6404 -61.775 -67.032 171.9203 55.5048 59.0489 -178.7916 -63.1926 -175.7264 -53.5669 62.0321 -59.745 62.4144 178.0135 55.0394 176.6454 -66.5159 177.0281 -61.3659 55.4728 -65.8796 55.7265 172.5651 -55.1297 -176.7472 66.4194 65.7525 -55.8649 -172.6984 -177.138 61.2445 -55.5889 -176.8457 -55.0137 60.3034 62.0053 -176.1626 -60.8455 -54.5716 67.2605 -177.4224 179.3983 58.4151 -63.2755 58.0816 -62.9017 175.4078 -57.6642 -178.6475 59.662 174.1491 -6.635 -64.2524 114.9635 56.4885 -124.2956 -109.549 69.5442 126.6506 -54.2562 9.2526 -171.6543 179.7082 -0.1242 0.4667 -179.3658 -179.623 0.317 -0.4154 179.5246 179.2645 -0.7418 0.1799 -179.8263 -179.2348 1.0858 -0.1163 -179.7957 -0.2081 179.7827 179.6249 -0.3844 -0.1439 179.7973 179.8622 -0.1966 0.1074 -179.8352 -179.8339 0.2234 0.0155 -179.8297 179.6954 -0.1498 -0.1042 179.9004 179.905 -0.0904 0.042 179.9207 -179.899 -0.0203 0.1549 -179.8497 -179.9028 0.0927 0.0221 -179.8567 179.8671 -0.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16984 LenP2D= 52909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.22D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00338 0.00346 0.00396 0.00480 0.00535 0.00598 0.00726 0.00869 0.01344 0.01384 0.01410 0.01993 0.02039 0.02080 0.02084 0.02089 0.02094 0.02107 0.02109 0.02109 0.02110 0.02117 0.02118 0.02120 0.02121 0.02126 0.02130 0.02138 0.02861 0.03410 0.03574 0.03944 0.04222 0.04390 0.04433 0.04751 0.04821 0.04881 0.04991 0.05252 0.05313 0.05442 0.05816 0.05980 0.06646 0.06801 0.07219 0.07793 0.07865 0.07929 0.08002 0.08206 0.08462 0.08597 0.08927 0.09102 0.09184 0.09300 0.09399 0.11948 0.12139 0.12265 0.12417 0.12956 0.15551 0.15872 0.15938 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16015 0.16029 0.18779 0.19217 0.20356 0.21094 0.21976 0.21999 0.22001 0.22009 0.22375 0.22768 0.23477 0.23608 0.23942 0.24957 0.25637 0.26936 0.27467 0.27599 0.28426 0.28783 0.28870 0.29084 0.29542 0.30230 0.31289 0.31832 0.32068 0.32307 0.32361 0.32406 0.32438 0.32490 0.32623 0.32729 0.32783 0.32802 0.32859 0.32912 0.33004 0.33090 0.33163 0.33181 0.34666 0.34740 0.34759 0.34831 0.34890 0.34905 0.34915 0.34928 0.34953 0.35022 0.35056 0.35875 0.41468 0.41567 0.41764 0.41817 0.45207 0.45286 0.45700 0.45845 0.45916 0.46056 0.46214 0.48229 1.18108 RFO step: Lambda=-6.24732222D-08. 1 2 0.00083983 0.00000039 0.00000022 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 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 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0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00009 0.00010 0.00006 0.00002 0.00004 -0.00001 0.00010 0.00011 0.00007 0.00097 0.00104 0.00096 0.00099 0.00106 0.00098 0.00106 0.00113 0.00105 -0.00088 -0.00095 -0.00088 -0.00096 -0.00089 -0.00097 -0.00052 -0.00065 -0.00044 -0.00058 -0.00042 -0.00055 -0.00025 -0.00021 -0.00017 -0.00013 0.00021 0.00027 0.00013 0.00020 -0.00010 -0.00020 0.00003 -0.00007 0.00018 0.00010 0.00006 -0.00003 0.00009 0.00006 0.00005 0.00003 -0.00006 -0.00004 0.00003 0.00006 -0.00002 -0.00004 -0.00007 -0.00010 -0.00010 -0.00006 -0.00002 0.00003 0.00003 -0.00001 0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 -0.00005 -0.00001 0.00007 0.00007 0.00002 0.00002 2.81040 2.80975 2.80867 2.25494 2.91450 2.12306 2.08719 2.91391 2.09117 2.12326 2.92030 2.11892 2.09439 2.91830 2.09204 2.09326 2.92012 2.09279 2.09219 2.09104 2.09746 2.91202 2.09288 2.08901 2.96992 2.08817 2.09293 2.94532 2.93924 2.80776 2.68178 2.67366 2.67456 2.68133 2.66323 2.07232 2.67343 2.07096 2.67426 2.06622 2.66571 2.07165 2.67470 2.07037 2.66838 2.07068 2.66741 2.07090 2.67454 2.07083 2.07047 2.07046 1.94274 1.96883 1.94284 1.94125 1.93155 1.90148 1.90631 1.90997 1.87190 1.94550 1.88726 1.93713 1.92224 1.89965 1.87065 1.98367 1.94480 1.87061 1.89652 1.90044 1.86349 1.93692 1.90601 1.89795 1.93299 1.91148 1.87719 1.93063 1.89919 1.90883 1.91131 1.93368 1.87917 1.91790 1.93126 1.90831 1.93034 1.90820 1.86700 1.94984 1.88496 1.92445 1.92493 1.92212 1.85486 1.99837 1.88878 1.90551 1.89741 1.89864 1.87108 1.96277 1.90947 1.87825 1.91207 1.87421 1.92665 2.07122 2.13876 2.07298 2.13994 2.06754 2.07524 2.10913 2.08488 2.08917 2.10297 2.09290 2.08730 2.10242 2.10455 2.07621 2.10521 2.08883 2.08898 2.09622 2.09050 2.09647 2.10034 2.08675 2.09610 2.10153 2.08663 2.09501 2.09861 2.08921 2.09533 2.08409 2.09943 2.09967 2.08398 2.09983 2.09936 3.11966 3.12137 1.01348 -1.10890 3.12026 -3.07116 1.08964 -0.96438 -1.01886 -3.13422 1.10182 3.05148 0.93612 -1.11103 1.16515 -0.98468 -3.01749 -2.91954 1.21381 -0.81900 -0.98260 -3.11839 1.12107 1.15443 -0.98136 -3.02509 -3.08438 1.06302 -0.98071 0.98694 -1.11342 3.12137 3.08179 0.98143 -1.06697 -1.15536 3.02746 0.97906 0.96859 3.08846 -1.17492 -3.13857 -1.01870 1.00110 -1.11504 1.00483 3.02464 0.94546 3.08220 -1.14897 3.06550 -1.08095 0.97107 -1.15017 0.98656 3.03858 -0.94469 -3.08197 1.14981 1.14841 -0.98887 -3.04028 -3.06451 1.08140 -0.97001 -3.03128 -0.91225 1.11880 1.15532 -3.00883 -0.97778 -0.88644 1.23259 -3.01954 -3.08193 1.07236 -1.02133 1.08697 -1.04192 -3.13561 -0.94510 -3.07399 1.11551 3.03635 -0.12859 -1.11942 1.99882 0.97336 -2.19157 -1.88307 1.22523 2.24106 -0.93382 0.18067 -2.99421 3.12137 -0.02178 0.00223 -3.14092 -3.11680 0.02897 0.00143 -3.13600 3.10814 -0.03838 -0.00002 3.13664 -3.10513 0.05594 0.00443 -3.11769 -0.00433 3.13708 3.13883 -0.00295 -0.00430 3.13717 -3.14098 0.00050 -0.00300 -3.14059 3.13449 -0.00309 -0.00455 -3.13776 3.11757 -0.01564 0.00273 3.14158 -3.13868 0.00017 0.00419 3.14017 -3.13729 -0.00131 0.00091 -3.13794 3.13847 -0.00038 0.00021 -3.13577 3.13338 -0.00260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.003455 0.000840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 4 5 14 6 25 26 7 27 28 9 29 30 8 31 32 8 33 34 35 36 10 37 38 11 39 40 12 13 14 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.4872 1.4869 1.4863 1.1933 1.5423 1.1235 1.1045 1.542 1.1066 1.1236 1.5453 1.1213 1.1083 1.5443 1.1071 1.1077 1.5453 1.1075 1.1071 1.1065 1.1099 1.541 1.1075 1.1055 1.5715 1.105 1.1075 1.5587 1.5553 1.4858 1.4192 1.4149 1.4153 1.4189 1.4093 1.0966 1.4147 1.0959 1.4152 1.0934 1.4106 1.0963 1.4154 1.0956 1.4121 1.0958 1.4115 1.0959 1.4153 1.0958 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 1 6 6 25 1 1 1 7 7 27 1 1 1 9 9 29 3 3 3 8 8 31 4 4 4 8 8 33 6 6 6 7 7 35 5 5 5 10 10 37 9 9 9 11 11 39 10 10 10 12 12 13 11 11 15 11 11 16 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 4 5 5 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 13 14 13 14 14 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 111.3141 112.7985 111.3144 111.2238 110.6678 108.9467 109.2232 109.4371 107.2514 111.4657 108.134 110.9868 110.1384 108.8439 107.1808 113.6462 111.4271 107.1835 108.6591 108.8926 106.7749 110.9765 109.2071 108.7441 110.7516 109.5205 107.5555 110.6188 108.8146 109.3677 109.5109 110.7901 107.6681 109.8886 110.652 109.3377 110.6002 109.3312 106.9715 111.7127 108.0004 110.2641 110.2893 110.131 106.2784 114.4897 108.2239 109.1752 108.7149 108.7886 107.206 112.4621 109.4011 107.6133 109.5566 107.3845 110.3878 118.6694 122.545 118.7725 122.6108 118.4579 118.9047 120.8445 119.4538 119.7016 120.4902 119.915 119.5942 120.4602 120.5826 118.9568 120.619 119.6808 119.6908 120.1041 119.777 120.1189 120.3404 119.5617 120.0979 120.4083 119.5555 120.0358 120.2406 119.7035 120.0542 119.4098 120.2884 120.3016 119.4043 120.3111 120.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 2 14 11 29 -1 178.7434 -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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 13 13 14 14 10 10 12 12 14 14 11 11 17 17 11 11 15 15 11 11 18 18 11 11 16 16 12 12 41 41 13 13 42 42 12 12 43 43 13 13 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 9 29 30 9 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 10 37 38 10 37 38 10 37 38 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 11 39 40 11 39 40 11 39 40 12 13 14 12 13 14 12 13 14 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 58.0711 -63.5296 178.7849 -175.9676 62.4316 -55.2539 -58.3769 -179.5796 63.1273 174.8453 53.6426 -63.6504 66.7692 -56.3938 -172.8737 -167.2697 69.5673 -46.9127 -56.2983 -178.6692 64.2326 66.1408 -56.2301 -173.3282 -176.7231 60.906 -56.1921 56.5452 -63.7982 178.8381 176.5725 56.2291 -61.1346 -66.1957 173.4609 56.0972 55.5608 177.0165 -67.253 -179.774 -58.3183 57.4123 -63.8272 57.6285 173.359 54.17 176.596 -65.832 175.6394 -61.9345 55.6374 -65.9001 56.526 174.0979 -54.126 -176.5828 65.8799 65.8006 -56.6562 -174.1935 -175.5827 61.9605 -55.5768 -173.6846 -52.2737 64.0996 66.1934 -172.3957 -56.0224 -50.795 70.6158 -173.0109 -176.6373 61.3824 -58.5725 62.2219 -59.7585 -179.7134 -54.2112 -176.1916 63.8535 174.0204 -7.3127 -64.0875 114.5794 55.8207 -125.5123 -107.8622 70.2379 128.4288 -53.4712 10.3758 -171.5242 178.8555 -1.236 0.1375 -179.954 -178.5914 1.6439 0.0742 -179.6905 178.0895 -2.1877 -0.0024 179.7204 -177.9214 3.1992 0.2505 -178.629 -0.2532 179.7379 179.8385 -0.1704 -0.2429 179.749 -179.9666 0.0252 -0.1712 -179.9401 179.5972 -0.1717 -0.2549 -179.777 178.6244 -0.8976 0.1543 179.9994 -179.8367 0.0084 0.2391 179.9175 -179.7526 -0.0743 0.0561 -179.789 179.8238 -0.0212 0.0081 -179.6703 179.5285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.24879999999985 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2.194440 1.106534 6.332142 6.457955 7.615583 8.164136 7.437430 8.819046 9.417363 8.276649 7.701099 6.701456 10.158414 8.446229 8.590276 6.905194 9.787219 7.807539 3.850006 4.342639 4.350577 3.838681 5.718175 5.872736 2.559163 2.506250 2.506903 2.560058 0.000000 3.377384 9.389881 2.829629 2.823985 4.597094 2.179908 2.180681 1.109925 5.712411 6.255274 7.515251 8.365593 7.334459 8.511574 9.655630 7.954949 8.118699 6.869008 10.588529 8.136616 9.208958 7.073487 10.391295 7.720121 2.665026 3.835992 3.837578 2.651153 4.587756 5.150685 2.500701 3.093465 3.093885 2.501753 1.781389 0.000000 3.463513 3.090490 4.077781 4.601287 2.161552 5.506875 5.916950 6.345018 1.107517 2.187412 2.926298 4.328694 3.574657 2.723521 5.363348 3.815502 4.955542 4.594228 6.659854 4.956806 6.340024 5.574134 7.083618 5.733869 4.352275 3.696515 4.615504 4.878883 2.471529 2.464287 6.131760 5.620508 6.039006 6.757409 7.348000 6.604994 0.000000 2.865186 3.994489 2.847455 4.272798 2.189368 4.221646 5.318336 5.342162 1.105468 2.183853 2.804602 4.283827 2.683999 3.259713 5.318301 2.923338 4.944261 3.370909 6.637634 3.746375 6.344690 4.100860 7.081538 4.266849 3.196068 2.147260 4.683069 4.576823 2.499454 3.092885 4.651858 4.364145 5.474475 6.297660 6.286973 5.618562 1.770600 0.000000 2.569924 4.510597 3.148924 3.829563 2.713223 3.864358 4.452450 4.837047 2.158855 1.105010 2.192065 2.850168 2.769091 3.421839 4.214096 3.971137 2.828196 2.859037 5.212835 4.931311 4.173437 4.084853 5.201912 4.983641 4.119947 2.775429 3.975243 4.691421 3.746441 3.081099 4.636577 3.400461 4.082367 5.470280 5.546976 5.566243 3.081836 2.568093 0.000000 3.389594 3.551100 4.397961 4.398372 2.824204 5.357009 5.356755 6.088949 2.173097 1.107534 2.194885 2.788748 3.506936 2.729538 4.113187 4.515634 2.810421 4.148627 5.106899 5.766612 4.132782 5.479780 5.120899 6.176434 5.165423 4.143408 4.129929 5.172257 3.828075 2.636322 6.210541 5.024871 5.023061 6.209932 6.888134 6.717348 2.489446 3.090177 1.780932 0.000000 7.133154 3.338793 7.353965 8.484965 6.706821 8.078091 9.147608 9.342647 5.284643 4.270698 2.737567 2.178793 2.984796 2.767812 1.096628 3.449735 3.432903 3.707309 2.172637 4.435676 3.912082 4.640193 3.439343 4.956074 8.138606 6.481783 8.522474 9.229259 7.462536 6.983472 8.471867 7.492249 8.681992 10.174141 9.940877 10.042746 5.352065 5.286604 4.712524 4.601698 0.000000 5.870931 2.812624 5.720529 7.319869 5.145336 6.840646 8.262623 8.182516 3.656299 3.795385 2.823481 4.020092 2.179736 2.471612 4.193548 1.095916 5.322836 3.437365 5.565241 2.175746 6.461990 3.917496 6.570605 3.441042 6.083449 4.738333 7.622437 7.683888 5.421574 5.786770 7.027007 6.730114 8.229765 9.293825 8.998603 8.532400 3.535097 3.109116 4.447572 4.585910 3.532957 0.000000 4.430581 4.936144 5.217299 5.315860 4.566882 5.595837 5.689213 6.345987 4.030029 2.537916 2.834432 2.184378 3.881926 3.920658 3.438068 5.240301 1.093399 3.894648 3.916134 6.310665 2.167154 5.244036 3.434663 6.319176 6.243966 4.936803 5.108725 6.334428 5.671322 4.479886 6.418665 4.845086 4.956334 6.558698 6.834422 7.244329 4.621487 4.619934 2.224795 2.283000 4.347520 5.642370 0.000000 4.531249 5.346029 4.344123 5.816818 4.931503 4.527341 5.991844 5.850597 4.073011 3.105453 2.735307 2.775595 2.180752 4.168967 3.541367 3.435463 3.043709 1.096283 4.349926 3.915179 3.952789 2.173410 4.528445 3.440973 5.328855 3.578766 6.204221 6.645657 5.779404 5.523408 4.846826 3.768899 5.504785 7.073630 6.258092 6.660955 4.920719 3.841414 2.507175 3.921136 3.954751 4.345834 3.148212 0.000000 8.802145 5.478896 9.126995 10.012388 8.589727 9.575029 10.444699 10.735973 7.336028 6.036586 4.734787 3.448800 5.119137 4.974425 2.172599 5.810219 3.918491 5.355009 1.095600 6.610258 3.436187 6.215985 2.181749 6.799393 10.053006 8.354883 9.939151 10.908026 9.490756 8.713183 10.017319 8.779691 9.760573 11.416940 11.158851 11.589257 7.499780 7.475929 6.235406 6.114768 2.496794 6.016765 5.011723 5.191454 0.000000 6.959754 5.297770 6.267488 8.400700 6.581194 7.109335 9.098007 8.588047 5.334660 5.621050 4.779789 5.799708 3.445012 4.883848 5.822461 2.175269 7.011219 3.914810 7.030896 1.095764 8.044940 3.437091 8.060498 2.178646 6.469742 5.193349 8.976889 8.651421 6.679668 7.471494 6.900804 7.087809 9.160720 10.156162 9.272296 8.829238 5.491936 4.398930 5.904546 6.612694 5.118863 2.496562 7.324922 5.010885 7.330782 0.000000 6.787338 6.571162 7.498951 7.507069 7.036958 7.583900 7.590121 8.247815 6.480770 4.954426 4.782064 3.444732 5.676847 5.690730 3.911317 7.010937 2.175698 5.471810 3.436506 7.977075 1.095879 6.663475 2.177605 7.833897 8.577838 7.208010 7.220456 8.587845 8.147653 6.864029 8.337441 6.650149 6.656816 8.347524 8.495733 9.256699 6.988918 7.008567 4.638099 4.622390 5.007944 7.443499 2.485112 4.591627 4.345860 8.997850 0.000000 5.857729 6.983169 5.023411 7.111982 6.401462 4.903544 7.081711 6.385298 5.618422 5.174645 4.729272 5.024252 3.447376 5.928286 5.383724 3.917425 5.489974 2.173184 6.128776 3.436344 6.220124 1.095843 6.516982 2.181182 5.745484 4.144440 7.793254 7.725206 6.957697 7.256863 4.640003 4.357844 6.802903 8.155436 6.625940 7.015641 6.462934 4.932596 4.615305 6.165577 5.431339 5.013315 5.633065 2.496694 6.687142 4.346295 6.835912 0.000000 8.675191 6.800510 9.196720 9.623721 8.733611 9.379324 9.808358 10.285417 7.814789 6.305025 5.500301 3.942545 6.166401 6.106582 3.441466 7.251889 3.446672 6.074529 2.183611 8.117252 2.180265 7.085855 1.095654 8.050831 10.245784 8.658823 9.418884 10.653569 9.782049 8.677974 9.969387 8.440925 8.935501 10.657308 10.551090 11.265980 8.160310 8.167380 6.218172 6.134641 4.345052 7.608907 4.337642 5.455533 2.517778 9.020501 2.512892 7.310361 0.000000 6.962729 6.977760 5.966444 8.318897 7.120517 6.262004 8.592504 7.792461 6.139492 6.160258 5.495884 6.194631 3.941783 6.208865 6.308676 3.446126 7.091126 3.443773 7.277184 2.180829 7.964956 2.183480 8.054619 1.095644 6.316381 4.938310 9.059592 8.676252 7.364828 8.098736 5.805064 6.095118 8.563599 9.661420 8.215115 8.136288 6.704472 5.174664 5.981329 7.240731 5.906735 4.346015 7.336471 4.345918 7.630831 2.514536 8.769121 2.516669 8.911893 0.000000 0.3062659 0.1532268 0.1361639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 282 283 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16946 LenP2D= 52721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 280 281 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.672879610264 -961.777463456618 -0.104583846354 -961.968836396457 -0.191372939840 -960.932663121753 1.036173274705 -961.932743344382 -1.000080222630 -962.072799240971 -0.140055896589 -962.073596598722 -0.000797357751 -962.073796061492 -0.000199462770 -962.073826885900 -0.000030824408 -962.074212320193 -0.000385434293 -962.074212314185 0.000000006008 -962.074212875794 -0.000000561609 -962.074213332161 -0.000000456367 -962.074213464648 -0.000000132487 -962.074213467597 -0.000000002949 -962.074213467928 -0.000000000331 -962.074213467926 0.000000000001 -962.074213467929 -0.000000000003 -962.074213468 18 9.576554639438e+02 -6.234340455672e+03 2.314132241010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04351895e+00 -1.64024612e-01 1.28462420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 0.010336376 -0.004233065 -0.014043612 -0.035314997 -0.002487225 -0.079170636 -0.012935710 0.005400418 0.005685232 -0.010619311 0.006244750 0.006688577 -0.004393919 0.005238822 0.006085179 -0.002346913 -0.004497556 0.003026047 0.002869151 0.005902771 -0.000276062 0.002867687 -0.000014030 0.005210894 0.001471602 -0.003274064 -0.003386521 0.006451056 0.004655458 0.005539736 0.001263082 0.004200764 -0.002977642 0.001030467 -0.000615829 -0.003416836 -0.001761470 0.002228430 -0.005137717 0.033412653 -0.000673259 0.074134204 -0.002457737 -0.004158106 -0.002002586 -0.002063362 -0.001766847 -0.006489908 0.008329357 0.003237422 -0.000031368 0.002272610 0.005957077 0.003081439 -0.009318218 -0.003765418 0.000121351 -0.002061269 -0.008709332 -0.004623294 0.003549424 0.007791035 0.004927014 0.003439623 0.000647430 0.009072155 -0.006172932 0.006087078 0.005863183 0.000585670 -0.009659398 0.004595715 0.004342868 -0.000532023 -0.004624647 0.005244648 0.001700534 0.000532018 -0.000001011 -0.002957068 0.000158047 0.002555237 -0.004674607 -0.002697729 0.004113036 -0.002918522 -0.000263775 0.000483845 -0.001930275 0.002381873 0.000500848 -0.002223927 -0.000220504 -0.000207097 0.000831563 -0.001543797 -0.000998767 -0.001232671 -0.001095600 0.002006193 0.000763946 -0.001046498 0.000367746 0.000256880 0.001208401 0.000693734 -0.001152827 -0.002378272 0.000099871 0.000902130 -0.000242538 -0.000331544 0.002575910 -0.001850666 -0.001507062 -0.002619778 -0.004441745 -0.000783116 -0.000327914 -0.001197436 -0.000871498 -0.003023508 -0.002223574 -0.001192214 0.002116786 -0.003668232 0.002248076 0.000472322 -0.001215224 -0.000081556 0.003212229 0.001895691 -0.004255306 -0.001195273 0.000344739 -0.000878095 -0.003845297 -0.002165243 0.001505939 0.003824624 0.002198286 0.001314492 -0.000083714 0.004485824 -0.003057159 0.002976908 0.002805990 0.000254970 -0.004653754 0.002390071 0.079170636 0.010491268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -962.083224140046 -962.083256686730 -0.000032546684 -962.083256595879 0.000000090851 -962.083256775291 -0.000000179412 -962.083256808349 -0.000000033058 -962.083256816787 -0.000000008438 -962.083256817962 -0.000000001175 -962.083256817942 0.000000000020 -962.083256817998 -0.000000000055 -962.083256818 9 9.568482051655e+02 -6.201735028090e+03 2.298282571129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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= 42778 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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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15942 0.83085 0.82987 0.77132 1.02612 0.97841 0.99960 0.19958 0.11999 0.17352 1.16042 0.82961 0.94976 0.75973 0.86705 0.82319 1.02404 0.21361 0.22126 0.17026 1.17433 0.81420 0.72973 0.63601 0.93653 0.81641 0.87610 0.19448 0.09915 0.08775 1.17435 0.81420 0.73188 0.62333 0.82837 0.89360 0.90097 0.11387 0.16306 0.11135 1.17435 0.81415 0.72993 0.63725 0.87587 0.93542 0.80993 0.10046 0.19664 0.08658 1.17429 0.81422 0.72376 0.62448 0.88138 0.90797 0.86985 0.11573 0.17119 0.11739 1.17429 0.81423 0.72361 0.62495 0.91463 0.88060 0.86373 0.16566 0.13911 0.09257 1.17430 0.81428 0.72407 0.61373 0.87820 0.86622 0.90941 0.13216 0.08557 0.19950 1.17425 0.81411 0.71753 0.67340 0.85775 0.90542 0.90756 0.07027 0.17226 0.18879 1.17429 0.81410 0.72022 0.69369 0.83036 0.89572 0.93054 0.04253 0.15564 0.18868 1.17433 0.81366 0.72227 0.64993 0.88740 0.88878 0.82796 0.00375 -0.07152 -0.00030 1.17441 0.81384 0.74913 0.45055 0.89943 0.86405 0.80967 -0.17598 -0.09853 0.10245 1.17441 0.81383 0.75016 0.44598 0.78654 0.88343 0.90241 0.19373 -0.18308 -0.16288 1.17466 0.81353 0.78290 0.38674 0.80420 0.77466 0.92257 0.21722 0.24895 0.14436 1.17437 0.81399 0.75229 0.55997 0.90766 0.88911 0.81963 0.05811 0.20149 0.17867 1.17438 0.81399 0.75027 0.57411 0.77488 0.91055 0.93208 0.24118 0.01849 0.21167 1.17437 0.81401 0.74961 0.57114 0.93751 0.86713 0.81597 0.20349 0.11897 0.16818 1.17437 0.81399 0.75097 0.55864 0.77296 0.93989 0.90556 0.22833 0.13598 0.11369 1.17441 0.81411 0.75492 0.53551 0.93198 0.86545 0.80810 0.15568 0.05284 0.14805 1.17441 0.81412 0.75499 0.53001 0.76534 0.93223 0.90637 0.22682 0.11634 0.01141 1.17441 0.81410 0.75336 0.53805 0.90854 0.88156 0.81472 -0.02117 0.18426 0.19558 1.17441 0.81411 0.75437 0.53707 0.76738 0.91308 0.92480 0.23957 -0.04122 0.15721 1.17442 0.81415 0.75556 0.54126 0.91348 0.87197 0.81648 0.05206 0.10338 0.19793 1.17442 0.81416 0.75481 0.54170 0.76687 0.93209 0.90386 0.22395 0.10177 0.03132 0.51022 0.31541 0.51882 0.25173 0.51743 0.27322 0.51027 0.32207 0.51164 0.29454 0.51576 0.28137 0.51380 0.29268 0.51233 0.28797 0.51243 0.28692 0.51388 0.29341 0.51563 0.27133 0.51302 0.29695 0.51207 0.25097 0.51496 0.25220 0.51010 0.23927 0.51285 0.27571 0.51444 0.24210 0.51364 0.22865 0.51874 0.22123 0.51543 0.23621 0.51570 0.25612 0.51568 0.25540 0.51607 0.25721 0.51588 0.25690 0.51567 0.25408 0.51566 0.25403 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 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 -0.088683 -0.018933 -0.364697 -0.354982 -0.360581 -0.400274 -0.393381 -0.397447 -0.481332 -0.445767 0.103745 0.410973 0.395455 -0.269787 -0.355300 -0.401580 -0.420380 -0.394366 -0.241051 -0.232045 -0.243403 -0.240787 -0.240690 -0.244944 0.174369 0.229444 0.209357 0.167665 0.193824 0.202875 0.193517 0.199706 0.200659 0.192709 0.213039 0.190030 0.236962 0.232842 0.250627 0.211438 0.243461 0.257712 0.260026 0.248369 0.228180 0.228925 0.226717 0.227227 0.230248 0.230306 0.00000 1.00467054e+00 -8.74753771e-02 1.32378767e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5536 -0.2223 3.3647 4.2299 -139.5980 -132.7798 -152.5690 0.5573 -11.5076 2.5756 2.0510 8.8692 -10.9201 0.5573 -11.5076 2.5756 -59.8685 -28.8036 54.9884 -29.5922 14.2423 33.3158 22.7769 -3.4414 16.7068 -22.2706 -7133.6664 -2716.2438 -2047.0419 11.8359 -156.7881 100.7074 -4.1356 -135.4601 -62.8044 -1733.1360 -1648.4294 -733.7503 63.9619 -41.9644 3.3144 0 -962.0832568 3.732E-9 1.14E-5 1.5248345,6.5939968,-8.1188314,0.4143053,-8.5556548,1.9149089 C01 [X(C22H26N2)] 1.0046705 -0.0874754 1.3237877 @ -0.000011953 0.000008403 0.000013508 -0.000016254 0.000003492 -0.000031088 0.000003861 0.000008980 0.000008194 0.000007184 -0.000004271 0.000015108 -0.000006837 -0.000016597 -0.000023609 0.000002886 -0.000006259 0.000000276 0.000007829 -0.000004983 -0.000000610 -0.000002724 0.000003726 0.000003070 -0.000003394 0.000017382 -0.000015159 0.000014424 0.000015632 -0.000004545 -0.000041533 0.000037322 -0.000000350 -0.000010682 -0.000011837 -0.000008250 -0.000013449 -0.000019184 0.000044738 0.000015486 0.000006200 0.000037484 0.000019355 0.000018052 -0.000008528 0.000008871 -0.000012682 0.000011192 -0.000007178 -0.000002991 0.000008328 -0.000010359 -0.000008464 -0.000016860 0.000015066 0.000017031 0.000014997 -0.000001051 0.000016296 0.000006063 -0.000000979 -0.000016677 -0.000008029 -0.000001265 -0.000016401 -0.000020376 0.000000964 -0.000012013 -0.000006783 -0.000004015 0.000014618 -0.000007130 0.000008202 -0.000009441 -0.000010121 0.000009005 0.000007154 0.000006588 0.000000676 -0.000012592 0.000010129 0.000009933 -0.000005820 -0.000002499 0.000014310 0.000007005 -0.000006593 0.000002804 -0.000013296 0.000007806 -0.000003028 -0.000001145 -0.000003336 0.000000231 -0.000003428 -0.000000457 0.000001330 -0.000006157 0.000003117 0.000000672 -0.000003496 0.000002344 -0.000001348 -0.000005623 -0.000004276 -0.000000790 -0.000004537 -0.000000898 0.000000123 0.000003638 0.000009043 -0.000001946 0.000012502 -0.000017184 0.000008660 -0.000008496 0.000001367 -0.000010436 -0.000002765 0.000010272 0.000000085 0.000011728 0.000000336 -0.000003735 0.000005036 0.000009234 -0.000000092 0.000001455 -0.000006636 -0.000002791 -0.000012124 -0.000005326 0.000006112 0.000005446 0.000001113 -0.000001420 0.000007047 -0.000000609 0.000000694 -0.000006095 0.000001568 -0.000002148 -0.000002937 -0.000009117 0.000005852 -0.000002996 -0.000000197 -0.000005208 0.000005162 -0.000007307 292.24879999999985 AuxInfo=1/0/N:23,24,8,19,21,20,22,6,7,9,15,17,16,18,10,3,4,5,14,12,13,11,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s9;s10;s11;s11;s2s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224578 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.24879999999985 0 1 AuxInfo=1/0/N:23,24,8,19,21,20,22,6,7,9,15,17,16,18,10,3,4,5,14,12,13,11,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s9;s10;s11;s11;s2s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4487.inp" -scrdir="/scratch/" chk=000224578-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 000224578 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000503 0.000101 0.082065 0.024432 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.664912e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1984.5210177358 292 680 292 86 86 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 50 50 50 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 0 292.24879999999985 AuxInfo=1/0/N:23,24,8,19,21,20,22,6,7,9,15,17,16,18,10,3,4,5,14,12,13,11,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s9;s10;s11;s11;s2s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.153657 0.000000 1.487226 6.667271 0.000000 1.486861 7.389499 2.455631 0.000000 1.486263 5.098259 2.476661 2.454841 0.000000 2.500237 7.893858 1.542283 2.926871 3.840076 0.000000 2.503288 8.529626 2.934437 1.541975 3.827455 2.529123 0.000000 2.952659 8.950256 2.543383 2.538462 4.360763 1.544309 1.545285 0.000000 2.537579 3.707191 3.089907 3.840789 1.545301 4.455296 5.021573 5.365006 0.000000 3.008467 3.477475 3.691459 4.286792 2.554298 4.694407 5.189074 5.649184 1.540967 0.000000 4.443088 2.678806 4.813766 5.800004 3.978472 5.726370 6.600154 6.884396 2.617636 1.571534 0.000000 5.392094 3.482648 5.853918 6.620490 5.154978 6.489194 7.206830 7.582700 3.993357 2.602093 1.558657 0.000000 4.705687 3.545250 4.579060 6.172844 4.454277 5.386456 6.830624 6.760875 3.095851 2.551986 1.555330 2.543899 0.000000 5.305599 1.193265 5.770304 6.608776 4.451973 6.890914 7.626414 7.994537 2.996025 2.467894 1.485822 2.453767 2.497369 0.000000 6.747264 3.723449 7.088837 8.016572 6.455325 7.698168 8.582967 8.875048 5.167980 3.914337 2.562393 1.419163 3.117984 2.962795 0.000000 5.484137 3.538851 5.171405 6.967689 5.028938 6.121627 7.741424 7.540879 3.606644 3.573360 2.606695 3.717502 1.415319 2.852324 3.970444 0.000000 5.278653 4.605297 5.918806 6.292314 5.291933 6.330550 6.689697 7.227780 4.475945 2.936555 2.608436 1.414856 3.618379 3.610542 2.439013 4.938181 0.000000 4.709450 4.915495 4.345389 6.112971 4.900789 4.755851 6.453946 6.195014 3.844547 3.175638 2.556483 3.018667 1.418921 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6.504851 7.479767 6.786581 7.177498 8.852661 7.403022 7.275350 6.807184 9.872261 7.985240 8.488488 7.430380 9.715567 8.000384 2.583482 3.761731 1.794861 0.000000 2.164215 5.560475 2.738010 2.816804 1.121271 4.194344 4.250184 4.621247 2.180347 3.512997 4.789079 6.096599 5.092471 5.072420 7.329760 5.403470 6.353551 5.600714 8.552356 6.150415 7.735387 6.319019 8.735655 6.575027 2.561281 3.012122 3.116637 2.658548 0.000000 2.100155 5.191437 3.404983 2.564769 1.108318 4.599359 3.999888 4.872603 2.173808 2.819002 4.312089 5.310533 5.103581 4.649001 6.640905 5.771601 5.280418 5.619701 7.709696 6.780204 6.577268 6.645911 7.688055 7.173572 3.726327 3.714649 2.252191 2.942949 1.789678 0.000000 3.448227 8.430900 2.174313 3.924422 4.643036 1.107063 3.499417 2.195903 5.105450 5.428512 6.276591 7.081468 5.673963 7.433984 8.184120 6.241377 7.047487 4.931618 9.116138 6.161225 8.110734 4.825729 9.087239 5.489957 2.483402 2.508006 4.968855 4.166923 4.846199 5.512697 0.000000 2.774002 7.689759 2.168779 3.344153 4.126149 1.107703 2.813692 2.180618 4.519410 4.385584 5.302022 5.833822 5.005862 6.604399 7.016367 5.932790 5.548901 4.203645 7.813635 6.164430 6.526554 4.520289 7.601550 5.536551 3.095236 2.470448 4.158353 4.046493 4.723172 4.790660 1.786720 0.000000 2.775273 8.368132 3.348508 2.169246 4.112271 2.812813 1.107459 2.181170 5.101042 4.932611 6.273475 6.655416 6.594775 7.400096 8.017104 7.658919 5.972160 6.128794 8.689622 8.236207 6.847518 6.831326 8.176140 7.867522 4.053431 4.157869 2.483244 3.092136 4.773613 4.188863 3.835740 2.644259 0.000000 3.451670 9.437315 3.932336 2.176176 4.624488 3.499557 1.107138 2.197310 5.941933 6.155441 7.612509 8.190323 7.911405 8.582284 9.581221 8.811331 7.597741 7.557632 10.341958 9.335239 8.537065 8.156848 9.876442 9.035739 4.178973 4.973255 2.523355 2.478869 4.928599 4.637106 4.357535 3.836775 1.787869 0.000000 3.951243 9.828056 3.508056 3.504088 5.401362 2.194239 2.194440 1.106534 6.332142 6.457956 7.615583 8.164136 7.437430 8.819046 9.417363 8.276649 7.701099 6.701456 10.158414 8.446229 8.590276 6.905194 9.787219 7.807540 3.850005 4.342639 4.350577 3.838681 5.718175 5.872736 2.559163 2.506251 2.506903 2.560058 0.000000 3.377384 9.389881 2.829628 2.823984 4.597094 2.179908 2.180680 1.109925 5.712411 6.255275 7.515251 8.365593 7.334459 8.511574 9.655630 7.954949 8.118699 6.869008 10.588529 8.136615 9.208958 7.073487 10.391295 7.720121 2.665025 3.835992 3.837577 2.651153 4.587756 5.150685 2.500701 3.093466 3.093885 2.501754 1.781389 0.000000 3.463513 3.090490 4.077781 4.601287 2.161552 5.506874 5.916950 6.345018 1.107517 2.187412 2.926298 4.328694 3.574657 2.723521 5.363348 3.815502 4.955542 4.594228 6.659854 4.956806 6.340024 5.574134 7.083618 5.733869 4.352275 3.696515 4.615504 4.878883 2.471528 2.464287 6.131760 5.620508 6.039006 6.757409 7.348000 6.604994 0.000000 2.865186 3.994489 2.847454 4.272797 2.189367 4.221646 5.318335 5.342162 1.105468 2.183854 2.804602 4.283828 2.683999 3.259714 5.318302 2.923339 4.944261 3.370910 6.637634 3.746376 6.344690 4.100859 7.081538 4.266850 3.196068 2.147259 4.683069 4.576823 2.499453 3.092885 4.651858 4.364144 5.474475 6.297659 6.286972 5.618562 1.770600 0.000000 2.569924 4.510597 3.148925 3.829563 2.713223 3.864358 4.452451 4.837047 2.158854 1.105010 2.192065 2.850168 2.769092 3.421839 4.214096 3.971137 2.828196 2.859037 5.212835 4.931311 4.173437 4.084853 5.201912 4.983641 4.119947 2.775429 3.975243 4.691421 3.746440 3.081099 4.636577 3.400461 4.082367 5.470280 5.546976 5.566243 3.081836 2.568093 0.000000 3.389594 3.551100 4.397962 4.398373 2.824204 5.357009 5.356755 6.088950 2.173098 1.107534 2.194885 2.788748 3.506936 2.729538 4.113187 4.515635 2.810421 4.148627 5.106899 5.766612 4.132782 5.479780 5.120898 6.176434 5.165424 4.143408 4.129929 5.172258 3.828075 2.636322 6.210541 5.024871 5.023061 6.209932 6.888134 6.717348 2.489446 3.090178 1.780932 0.000000 7.133154 3.338793 7.353965 8.484965 6.706821 8.078091 9.147608 9.342648 5.284642 4.270698 2.737567 2.178793 2.984797 2.767811 1.096628 3.449735 3.432903 3.707310 2.172637 4.435676 3.912082 4.640193 3.439344 4.956074 8.138607 6.481783 8.522475 9.229260 7.462535 6.983472 8.471867 7.492249 8.681992 10.174141 9.940877 10.042746 5.352065 5.286604 4.712524 4.601698 0.000000 5.870931 2.812623 5.720529 7.319869 5.145335 6.840646 8.262623 8.182516 3.656298 3.795385 2.823481 4.020092 2.179736 2.471613 4.193548 1.095916 5.322836 3.437365 5.565241 2.175747 6.461990 3.917495 6.570605 3.441042 6.083449 4.738333 7.622437 7.683888 5.421573 5.786770 7.027007 6.730114 8.229765 9.293824 8.998603 8.532400 3.535097 3.109116 4.447572 4.585910 3.532958 0.000000 4.430582 4.936144 5.217299 5.315860 4.566881 5.595837 5.689214 6.345987 4.030029 2.537916 2.834432 2.184377 3.881926 3.920657 3.438068 5.240300 1.093399 3.894648 3.916133 6.310665 2.167154 5.244036 3.434663 6.319175 6.243966 4.936802 5.108726 6.334428 5.671322 4.479886 6.418666 4.845085 4.956334 6.558698 6.834422 7.244329 4.621487 4.619934 2.224794 2.283000 4.347520 5.642370 0.000000 4.531249 5.346029 4.344123 5.816818 4.931502 4.527340 5.991844 5.850597 4.073010 3.105453 2.735307 2.775595 2.180752 4.168966 3.541368 3.435462 3.043709 1.096283 4.349927 3.915178 3.952790 2.173410 4.528445 3.440972 5.328855 3.578765 6.204221 6.645657 5.779404 5.523408 4.846826 3.768898 5.504785 7.073630 6.258092 6.660954 4.920719 3.841414 2.507175 3.921136 3.954752 4.345834 3.148211 0.000000 8.802145 5.478897 9.126996 10.012388 8.589727 9.575029 10.444699 10.735973 7.336027 6.036586 4.734787 3.448800 5.119137 4.974425 2.172599 5.810218 3.918491 5.355009 1.095600 6.610259 3.436186 6.215985 2.181750 6.799392 10.053006 8.354883 9.939151 10.908026 9.490755 8.713182 10.017320 8.779691 9.760572 11.416940 11.158851 11.589257 7.499780 7.475930 6.235406 6.114768 2.496795 6.016766 5.011722 5.191455 0.000000 6.959753 5.297770 6.267488 8.400700 6.581193 7.109335 9.098007 8.588047 5.334660 5.621050 4.779789 5.799707 3.445011 4.883848 5.822461 2.175269 7.011219 3.914810 7.030896 1.095763 8.044940 3.437090 8.060498 2.178645 6.469742 5.193348 8.976889 8.651421 6.679668 7.471494 6.900804 7.087809 9.160720 10.156161 9.272295 8.829238 5.491936 4.398930 5.904546 6.612694 5.118863 2.496562 7.324921 5.010884 7.330782 0.000000 6.787339 6.571162 7.498952 7.507069 7.036957 7.583899 7.590121 8.247815 6.480769 4.954426 4.782064 3.444731 5.676847 5.690729 3.911317 7.010936 2.175698 5.471809 3.436506 7.977075 1.095879 6.663474 2.177604 7.833897 8.577838 7.208010 7.220457 8.587845 8.147652 6.864029 8.337442 6.650148 6.656816 8.347524 8.495733 9.256698 6.988918 7.008566 4.638099 4.622390 5.007944 7.443499 2.485112 4.591627 4.345860 8.997849 0.000000 5.857729 6.983169 5.023411 7.111982 6.401462 4.903544 7.081711 6.385299 5.618421 5.174645 4.729272 5.024252 3.447376 5.928287 5.383724 3.917424 5.489974 2.173184 6.128777 3.436344 6.220124 1.095844 6.516982 2.181182 5.745484 4.144439 7.793254 7.725206 6.957697 7.256862 4.640003 4.357843 6.802902 8.155435 6.625940 7.015640 6.462934 4.932596 4.615305 6.165578 5.431340 5.013315 5.633065 2.496694 6.687143 4.346294 6.835912 0.000000 8.675191 6.800510 9.196720 9.623720 8.733611 9.379324 9.808358 10.285417 7.814789 6.305025 5.500301 3.942545 6.166401 6.106581 3.441465 7.251888 3.446671 6.074528 2.183611 8.117252 2.180264 7.085854 1.095654 8.050830 10.245783 8.658823 9.418884 10.653569 9.782048 8.677973 9.969387 8.440925 8.935500 10.657308 10.551089 11.265980 8.160310 8.167380 6.218172 6.134640 4.345052 7.608907 4.337642 5.455533 2.517777 9.020500 2.512892 7.310361 0.000000 6.962729 6.977759 5.966444 8.318897 7.120517 6.262005 8.592505 7.792462 6.139492 6.160258 5.495884 6.194631 3.941783 6.208865 6.308677 3.446126 7.091126 3.443774 7.277185 2.180829 7.964957 2.183481 8.054619 1.095644 6.316382 4.938310 9.059592 8.676253 7.364828 8.098737 5.805064 6.095118 8.563600 9.661420 8.215115 8.136288 6.704472 5.174665 5.981329 7.240732 5.906735 4.346014 7.336471 4.345918 7.630831 2.514535 8.769121 2.516669 8.911892 0.000000 C22H26N2 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 0 292.24879999999985 AuxInfo=1/0/N:23,24,8,19,21,20,22,6,7,9,15,17,16,18,10,3,4,5,14,12,13,11,2,1/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(20,21)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,19.2,20.3,21.3,23.1/rA:50NN1CCCCCCCCCC3C3C2C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s3;s4;s6s7;s5;s9;s10;s11;s11;s2s11;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062659 0.1532268 0.1361639 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= 19306 NPrTT= 97602 LenC2= 16946 LenP2D= 52721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -961.699841558140 -961.837038520278 -0.137196962138 -961.939703776143 -0.102665255864 -961.042371442522 0.897332333621 -961.977491921605 -0.935120479084 -962.080923360413 -0.103431438808 -962.082481537969 -0.001558177556 -962.083052058453 -0.000570520484 -962.083122508733 -0.000070450280 -962.083127753899 -0.000005245166 -962.083059007129 0.000068746770 -962.083060256565 -0.000001249436 -962.083059312698 0.000000943867 -962.083060432034 -0.000001119336 -962.083060468710 -0.000000036676 -962.083060472131 -0.000000003421 -962.083060472439 -0.000000000308 -962.083060472438 0.000000000001 -962.083060472408 0.000000000030 -962.083060472 19 9.568493392096e+02 -6.201736607768e+03 2.298283190350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591381. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 3.89D+02 8.15D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D+02 2.00D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.40D-01 5.97D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 2.43D-04 9.77D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 83 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 5.06D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.61D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.63D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.531 1.569 248.003 -5.977 12.135 218.935 372.424 -14.300 454.676 -24.709 47.538 420.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7121.200S Sat Dec 2 07:12:30 2017 -14.01007 -13.98476 -9.96526 -9.94321 -9.92853 -9.92798 -9.91733 -9.91404 -9.91287 -9.91226 -9.91197 -9.91185 -9.91172 -9.91122 -9.91115 -9.91111 -9.91071 -9.91017 -9.90897 -9.90475 -9.89329 -9.88983 -9.88927 -9.88904 -0.83821 -0.83644 -0.79834 -0.77953 -0.74985 -0.72193 -0.69123 -0.68248 -0.67965 -0.67812 -0.67544 -0.64743 -0.60460 -0.57041 -0.55819 -0.55608 -0.54790 -0.54572 -0.53115 -0.51640 -0.48670 -0.48090 -0.47320 -0.44342 -0.44013 -0.42061 -0.41928 -0.41101 -0.40249 -0.39845 -0.39782 -0.39366 -0.38808 -0.38330 -0.37908 -0.37796 -0.37027 -0.36257 -0.35425 -0.34125 -0.33393 -0.33178 -0.32560 -0.32013 -0.31472 -0.30922 -0.30705 -0.30693 -0.30461 -0.29955 -0.29546 -0.29077 -0.28319 -0.27951 -0.27841 -0.26902 -0.26587 -0.23535 -0.23234 -0.23148 -0.21967 -0.16279 -0.05170 -0.04756 -0.04516 -0.03714 -0.00798 -0.00140 0.07223 0.07673 0.08321 0.08351 0.08745 0.09242 0.09479 0.10125 0.10288 0.10942 0.11374 0.12108 0.12517 0.12744 0.13140 0.13326 0.13560 0.13672 0.14340 0.14440 0.15255 0.15393 0.15827 0.16172 0.16341 0.17027 0.18099 0.18379 0.18938 0.19325 0.19480 0.19900 0.20016 0.20217 0.20447 0.20977 0.21350 0.21666 0.22174 0.22847 0.23645 0.24002 0.24415 0.24832 0.24942 0.25904 0.26179 0.26689 0.27308 0.27473 0.27620 0.28651 0.28983 0.30124 0.30250 0.31359 0.31473 0.32433 0.32990 0.33689 0.33973 0.34294 0.34641 0.34832 0.35038 0.35448 0.35671 0.36335 0.36479 0.36792 0.37034 0.37887 0.38496 0.38838 0.39670 0.40043 0.40673 0.41125 0.41835 0.41886 0.42471 0.42990 0.43392 0.44146 0.44926 0.45104 0.45706 0.46439 0.46568 0.47385 0.47421 0.48026 0.48794 0.49829 0.50409 0.51394 0.52524 0.52871 0.53713 0.54877 0.55543 0.56638 0.57014 0.57742 0.58934 0.59520 0.61168 0.61729 0.62345 0.62665 0.63773 0.64885 0.65684 0.66679 0.67919 0.69708 0.70781 0.71904 0.72908 0.73743 0.78428 0.80323 0.81322 0.83556 0.84134 0.85058 0.87450 0.88853 0.90568 0.90801 0.92364 0.92385 0.94566 0.95587 0.96105 0.96737 0.97053 0.97585 0.99361 0.99506 1.01972 1.02902 1.03617 1.04443 1.05069 1.06502 1.07300 1.07800 1.10698 1.11148 1.12106 1.13252 1.13991 1.15584 1.16619 1.17183 1.17327 1.18927 1.19664 1.21172 1.23775 1.24179 1.27106 1.29689 1.31119 1.33060 1.34954 1.39443 1.41080 1.43359 1.44254 1.47613 1.48989 1.52197 1.55155 1.60603 22.30053 22.38090 22.48804 22.53854 22.55324 22.55936 22.56505 22.56798 22.59257 22.59318 22.61174 22.63623 22.64689 22.67342 22.67547 22.68230 22.68692 22.69228 22.71219 22.74715 22.77522 22.78601 31.51309 31.55581 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 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 -0.088339 -0.018902 -0.364683 -0.355140 -0.360596 -0.400142 -0.393001 -0.397716 -0.481340 -0.445847 0.104014 0.411129 0.395489 -0.269896 -0.355263 -0.401605 -0.420675 -0.394448 -0.241029 -0.232044 -0.243291 -0.240782 -0.240747 -0.244926 0.174279 0.229432 0.209356 0.167599 0.193815 0.202889 0.193516 0.199640 0.200537 0.192655 0.213052 0.190026 0.236944 0.232837 0.250658 0.211429 0.243403 0.257683 0.260063 0.248381 0.228174 0.228925 0.226672 0.227237 0.230274 0.230303 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.088339 -0.018902 0.039028 0.021815 0.036108 -0.006986 0.000191 0.005363 -0.011559 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