Gaussian 09 GINC-KIMIK2019 CBGUSER 000208373 EM64L-G09RevD.01 10-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 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15864.inp" -scrdir="/scratch/" chk=000208373.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 000208373 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 12 15 16 17 5 7 8 9 6 20 21 10 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 39 40 41 42 18 43 44 19 45 46 47 48 49 50 51 52 1.3771 1.4624 1.2096 1.4979 1.5004 1.4924 1.5555 1.5341 1.5421 1.5478 1.545 1.1127 1.1088 1.5401 1.5299 1.5434 1.1007 1.1043 1.0938 1.094 1.0951 1.0936 1.0939 1.0946 1.0944 1.0959 1.095 1.0986 1.0949 1.1032 1.0967 1.5223 1.1047 1.1053 1.5376 1.11 1.1098 1.1116 1.1212 1.5296 1.1121 1.114 1.5315 1.1132 1.1133 1.0985 1.0955 1.0943 1.0959 1.0956 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 15 15 16 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 11 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 1 1 2 1 1 1 14 14 37 13 13 13 15 15 39 3 3 3 14 14 41 3 3 3 18 18 43 3 3 3 19 19 45 16 16 16 47 47 48 17 17 17 50 50 51 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 17 17 7 8 9 8 9 9 6 20 21 20 21 21 10 11 12 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 6 6 14 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 118.5653 111.3238 111.7745 112.8526 112.8177 110.4504 107.2353 109.5054 108.5927 108.0911 120.0031 108.4828 107.5971 106.9859 107.9217 104.8712 109.1711 114.2303 108.6451 109.4527 107.1892 107.9133 111.7993 112.0236 111.5545 106.812 107.1426 107.2063 111.6782 111.1394 111.9656 107.259 107.4839 107.0551 111.7173 111.1601 111.5985 107.206 107.7093 107.2122 111.732 111.2545 111.3884 107.2507 107.1402 107.8495 111.1693 111.1374 111.7913 108.0811 107.895 106.5578 121.166 109.6546 129.1724 108.7151 101.6772 109.4914 112.5058 113.4195 110.3475 112.0936 109.6345 110.0619 110.1158 109.4277 105.2853 108.9755 109.3432 113.1795 109.5604 109.7534 105.9576 110.2691 112.7357 107.9414 110.0761 109.0411 106.6318 116.3182 107.3652 107.1231 109.7163 109.804 105.9913 110.873 111.9373 111.0282 107.0591 107.9015 107.8504 111.9244 111.7187 110.9598 107.3563 107.2478 107.3889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 10 10 11 11 1 1 1 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 6 14 37 38 14 41 42 14 41 42 18 43 44 18 43 44 19 45 46 19 45 46 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 11 12 10 11 12 10 11 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 15 39 40 15 39 40 15 39 40 3 41 42 3 41 42 3 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 1.3565 -179.5259 100.3527 -140.7852 -24.0544 -79.2731 160.9961 43.139 153.5078 33.7769 -84.0802 162.4049 -74.1246 43.3837 -70.9647 52.5059 170.0141 61.2467 -175.453 -61.9762 -65.1432 58.1571 171.6338 -38.1266 85.1512 -161.9002 84.7955 -151.9267 -38.9781 -157.6442 -34.3664 78.5822 63.9729 -55.8825 -176.0728 -59.4744 -179.3299 60.4798 -177.297 62.8475 -57.3427 56.9965 176.7327 -63.5965 -178.1714 -58.4351 61.2357 -60.0357 59.7005 179.3713 -57.3802 -177.0896 63.273 -179.5717 60.7189 -58.9185 61.7104 -57.9989 -177.6364 -167.8331 -44.9371 75.5823 68.1696 -168.9344 -48.415 -44.2153 78.6806 -160.8 -176.8642 63.2955 -57.073 57.4316 -62.4087 177.2228 -59.3575 -179.1978 60.4337 -55.3742 65.0603 -176.0175 67.3688 -172.1967 -53.2745 -176.3003 -55.8658 63.0564 65.2316 -115.7424 -52.6186 126.4074 -170.4165 8.6095 -83.5497 39.0595 154.4173 164.6312 -72.7596 42.5981 38.5002 161.1095 -83.5328 -176.9236 -57.3275 58.6232 60.7405 -179.6633 -63.7126 -54.5293 65.0669 -178.9825 -48.5406 70.9348 -168.4767 -173.5433 -54.0679 66.5206 69.8085 -170.7161 -50.1277 -61.761 58.6677 178.4739 176.1678 -63.4036 56.4026 60.0579 -179.5135 -59.7073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 14952 LenP2D= 46753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.41D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00229 0.00233 0.00241 0.00283 0.00314 0.00336 0.00352 0.00373 0.00395 0.00427 0.00447 0.00487 0.00514 0.00993 0.01186 0.01689 0.03002 0.03200 0.03562 0.03700 0.03862 0.04071 0.04266 0.04475 0.04619 0.04831 0.05080 0.05159 0.05192 0.05282 0.05322 0.05357 0.05381 0.05400 0.05417 0.05422 0.05425 0.05439 0.05450 0.05483 0.05516 0.05585 0.05599 0.05633 0.05649 0.05665 0.05727 0.06005 0.06225 0.07890 0.08620 0.09156 0.09370 0.09793 0.09987 0.11786 0.12482 0.12729 0.12854 0.12955 0.13250 0.13872 0.14130 0.14742 0.15378 0.15657 0.15783 0.15928 0.15942 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16025 0.16031 0.16071 0.16077 0.16181 0.17858 0.18383 0.18921 0.21383 0.21856 0.22275 0.22399 0.24017 0.24933 0.25347 0.26451 0.26812 0.27008 0.27960 0.28360 0.28561 0.28789 0.28863 0.29298 0.29455 0.29483 0.29792 0.30619 0.31152 0.31832 0.32216 0.32260 0.32312 0.32369 0.32379 0.32438 0.32484 0.32628 0.32662 0.32774 0.33092 0.33142 0.33166 0.33446 0.33558 0.33658 0.33849 0.33861 0.34056 0.34138 0.34156 0.34169 0.34183 0.34223 0.34241 0.34249 0.34275 0.34295 0.34313 0.34339 0.34357 0.34366 0.34589 0.35103 0.36622 0.40952 0.50149 0.90705 RFO step: Lambda=-2.02571446D-07. 1 2 0.00152003 0.00000084 0.00000048 0.00000005 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 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-0.00031 -0.00026 -0.00048 -0.00044 -0.00039 -0.00061 -0.00001 0.00008 0.00021 -0.00021 -0.00013 0.00001 0.00007 0.00015 0.00029 0.00045 0.00046 0.00049 0.00043 0.00045 0.00048 0.00018 0.00020 0.00023 -0.00019 -0.00017 -0.00017 -0.00041 -0.00039 -0.00040 -0.00036 -0.00034 -0.00034 2.64670 2.83301 2.36988 2.81012 2.80802 2.81044 2.96491 2.92900 2.93783 2.94270 2.96364 2.09167 2.09831 2.96231 2.92415 2.91610 2.08902 2.08823 2.09183 2.09205 2.09183 2.08269 2.09202 2.09093 2.09074 2.08913 2.08911 2.08541 2.08758 2.08264 2.08576 2.90127 2.08402 2.08916 2.92082 2.09144 2.09369 2.09127 2.10567 2.90992 2.11740 2.09048 2.93739 2.08945 2.09211 2.08752 2.08800 2.08919 2.08853 2.08914 2.09030 2.05865 1.96266 1.97639 2.00253 1.96109 1.95884 1.85428 1.91530 1.89307 1.87729 2.13390 1.87885 1.86936 1.85426 1.85458 1.85651 1.86101 1.99842 1.97227 1.89213 1.83513 1.89588 1.95488 1.93599 1.92453 1.88630 1.87614 1.88343 1.93485 1.92099 1.96293 1.87982 1.88472 1.87763 1.93833 1.93363 1.93832 1.88230 1.88310 1.88600 1.93845 1.90815 1.93794 1.88533 1.89568 1.89708 1.91775 1.95527 1.92530 1.89848 1.89720 1.86833 2.13874 1.94862 2.19259 1.96144 1.79988 1.89190 1.93396 1.94699 1.92407 1.99200 1.89440 1.88977 1.94133 1.88308 1.85788 1.95391 1.88615 1.96138 1.88817 1.91840 1.85121 1.98053 1.95259 1.87273 1.91109 1.89026 1.85062 2.03431 1.88812 1.86937 1.90726 1.90337 1.85292 1.92345 1.95869 1.92118 1.88932 1.89425 1.87514 1.94358 1.94988 1.92043 1.88611 1.88228 1.87902 -0.11074 2.94885 1.75450 -2.44522 -0.40548 -1.36926 2.83631 0.79971 2.60867 0.53106 -1.50555 2.95085 -1.15930 0.86349 -1.04013 1.13290 -3.12749 1.17177 -2.95508 -0.96438 -1.11381 1.04253 3.03322 -0.80799 1.34272 -2.95009 1.36045 -2.77202 -0.78164 -2.87553 -0.72482 1.26556 1.13791 -0.97137 -3.05678 -1.05445 3.11945 1.03405 -3.10072 1.07319 -1.01222 0.94607 3.02398 -1.16593 3.13972 -1.06555 1.02772 -1.08735 0.99056 3.08383 -0.98813 -3.07960 1.10746 -3.10001 1.09170 -1.00442 1.11271 -0.97876 -3.07488 -3.00864 -0.91616 1.26698 1.11254 -3.07816 -0.89502 -0.85970 1.23278 -2.86726 -3.04850 1.15588 -0.93715 1.07483 -1.00396 -3.09700 -0.95025 -3.02905 1.16110 -0.88555 1.22683 -2.97693 1.18950 -2.98131 -0.90189 -3.10835 -0.99597 1.08345 0.79953 -2.42712 -1.22350 1.83303 3.03718 -0.18947 -1.39750 0.77832 2.78840 2.88231 -1.22505 0.78503 0.73149 2.90731 -1.36580 -3.08845 -1.01202 1.00199 1.04415 3.12057 -1.14861 -0.98742 1.08900 3.10301 -0.91240 1.19458 -3.00115 -3.10770 -1.00072 1.08675 1.16493 -3.01127 -0.92381 -1.02446 1.08643 -3.11063 3.11228 -1.06002 1.02611 1.09384 -3.07845 -0.99233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.006421 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.601335e-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 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 12 13 12 15 16 17 5 7 8 9 6 20 21 10 11 12 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 14 37 38 15 39 40 41 42 18 43 44 19 45 46 47 48 49 50 51 52 1.4006 1.4992 1.2541 1.487 1.4859 1.4871 1.569 1.5499 1.5546 1.5573 1.5682 1.1069 1.1104 1.5678 1.5474 1.5431 1.1055 1.1051 1.1069 1.1071 1.107 1.1021 1.1071 1.1065 1.1064 1.1055 1.1055 1.1036 1.1047 1.1021 1.1037 1.5352 1.1028 1.1055 1.5456 1.1067 1.108 1.1066 1.1143 1.5399 1.1206 1.1062 1.5544 1.1057 1.1071 1.1047 1.1049 1.1056 1.1052 1.1055 1.1061 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 12 15 15 16 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 11 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 1 1 2 1 1 1 14 14 37 13 13 13 15 15 39 3 3 3 14 14 41 3 3 3 18 18 43 3 3 3 19 19 45 16 16 16 47 47 48 17 17 17 50 50 51 1 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 17 17 7 8 9 8 9 9 6 20 21 20 21 21 10 11 12 11 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 6 6 14 37 38 37 38 38 15 39 40 39 40 40 14 41 42 41 42 42 18 43 44 43 44 44 19 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 117.9383 112.4653 113.2369 114.7362 112.3535 112.2432 106.2476 109.731 108.4671 107.5604 122.2692 107.6279 107.1208 106.246 106.2609 106.3649 106.6247 114.5012 113.0157 108.3984 105.1403 108.6317 112.0026 110.9246 110.2609 108.08 107.4961 107.9184 110.8652 110.0648 112.4631 107.7031 107.9902 107.5769 111.0583 110.7863 111.0628 107.8464 107.8922 108.0592 111.0642 109.3299 111.0387 108.0173 108.6195 108.6908 109.8781 112.0279 110.3154 108.7762 108.6986 107.0461 122.5476 111.6313 125.6336 112.3617 103.142 108.4087 110.8075 111.5539 110.2358 114.1221 108.5338 108.2804 111.2382 107.8882 106.4608 111.9748 108.061 112.377 108.1685 109.9128 106.0689 113.4848 111.8767 107.3119 109.4849 108.2961 106.0297 116.5535 108.1747 107.1141 109.2768 109.0587 106.1659 110.2112 112.2251 110.0737 108.246 108.5325 107.437 111.3585 111.7129 110.0341 108.0696 107.8468 107.6628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 13 13 12 12 12 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 10 10 11 11 1 1 1 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 6 14 37 38 14 41 42 14 41 42 18 43 44 18 43 44 19 45 46 19 45 46 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 11 12 10 11 12 10 11 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 2 1 2 1 2 15 39 40 15 39 40 15 39 40 3 41 42 3 41 42 3 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -6.4033 168.8777 100.5472 -140.0796 -23.2043 -78.5572 162.4138 45.7277 149.3509 30.3219 -86.3642 169.0925 -66.4103 49.4919 -59.564 64.9332 -179.1646 67.1998 -169.2611 -55.2006 -63.7717 59.7673 173.8279 -46.3028 76.9137 -169.0557 77.9304 -158.8532 -44.8225 -164.7654 -41.549 72.4817 65.1498 -55.7046 -175.1933 -60.4637 178.6819 59.1932 -177.7031 61.4424 -58.0462 54.1979 173.2547 -66.8173 179.8744 -61.0687 58.8593 -62.3203 56.7365 176.6645 -56.6256 -176.4548 63.4452 -177.6211 62.5497 -57.5503 63.7578 -56.0714 -176.1714 -172.4036 -52.5314 72.573 63.7449 -176.3829 -51.2785 -49.2529 70.6192 -164.2764 -174.6619 66.2367 -53.6829 61.5974 -57.504 -177.4235 -54.43 -173.5314 66.5491 -50.7191 70.312 -170.5453 68.1588 -170.8101 -51.6674 -178.099 -57.0679 62.0748 45.8598 -139.035 -70.0505 105.0547 174.0827 -10.8121 -80.0447 44.6174 159.7992 165.1623 -70.1755 45.0062 41.9365 166.5986 -78.2196 -176.9546 -57.9891 57.3975 59.8373 178.8028 -65.8106 -56.579 62.3865 177.7731 -52.3026 68.4177 -171.9813 -178.0828 -57.3625 62.2385 66.7352 -172.5445 -52.9435 -58.6868 62.2575 -178.2161 178.3438 -60.7119 58.8146 62.6928 -176.3629 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4855457 0.2386336 0.2009306 -9.92184 -9.91130 -9.91026 -9.90836 -9.90656 -9.89170 -9.88757 -9.88006 -9.87542 -9.87389 -9.87383 -9.87276 -9.87033 -9.86667 -1.02126 -0.93811 -0.82510 -0.76318 -0.72717 -0.70814 -0.67967 -0.65825 -0.62537 -0.61744 -0.61177 -0.61089 -0.60612 -0.56504 -0.55931 -0.52828 -0.49509 -0.49040 -0.47646 -0.44009 -0.43815 -0.41999 -0.41887 -0.40954 -0.40530 -0.39702 -0.39253 -0.39085 -0.38193 -0.37536 -0.36277 -0.36111 -0.35410 -0.34675 -0.34600 -0.33966 -0.33454 -0.33409 -0.32841 -0.32281 -0.32185 -0.31562 -0.31162 -0.30990 -0.30687 -0.30075 -0.29378 -0.28949 -0.28533 -0.28282 -0.27672 -0.26987 -0.26588 -0.25627 -0.24414 -0.22069 -0.15419 -0.03062 0.05887 0.06208 0.07549 0.08268 0.09184 0.10156 0.10218 0.10466 0.10933 0.11357 0.11948 0.12139 0.12164 0.12640 0.13130 0.13474 0.13769 0.14005 0.15166 0.15497 0.15731 0.15960 0.16083 0.16616 0.16897 0.17331 0.17681 0.18165 0.18351 0.18561 0.18953 0.19571 0.19681 0.20073 0.20222 0.20504 0.20892 0.21615 0.22152 0.22296 0.22557 0.23370 0.23950 0.24127 0.24675 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0.00049 0.00109 0.00003 0.00011 -0.00006 0.00390 0.00001 0.00003 0.00017 -0.00024 0.00094 -0.00013 -0.00213 0.00005 -0.00291 -0.00500 -0.00185 0.00321 0.00150 0.00507 0.00121 -0.00017 -0.00021 -0.02341 -0.00476 -0.00904 0.01143 -0.00107 -0.00751 0.00247 -0.00162 0.02525 -0.00112 -0.01412 0.00118 -0.00751 -0.00022 -0.00597 0.02951 -0.03479 -0.05251 -0.04769 -0.06919 -0.04732 -0.06204 0.03151 0.01924 0.08368 -0.01292 -0.02662 0.03088 -0.08137 0.01684 0.03040 0.08820 0.04473 0.02445 0.02077 0.02990 0.00550 -0.02109 -0.01311 0.01510 -0.00630 -0.01628 0.00609 0.04453 0.00839 -0.17962 0.04841 -0.35371 0.26647 -0.01388 0.05670 0.01723 0.03150 0.04555 -0.02331 0.18343 0.27924 0.04019 0.36459 -0.00791 0.41074 0.28749 -0.05954 -0.02193 -0.10449 0.38500 -0.09879 0.34672 -0.18730 0.11373 -0.13649 0.71340 -0.25126 0.91560 0.93581 0.56257 0.67373 0.37525 0.02447 0.47297 0.32302 -0.40646 -0.31850 -0.11617 -0.50619 -0.06815 -0.03682 0.42686 0.01859 -0.05784 0.06297 -0.42107 0.28772 0.17743 0.06442 0.03945 0.07230 -0.02808 0.19008 0.05556 0.07806 -0.07326 -0.04603 -0.17817 -0.26713 -0.39431 -0.03109 -0.16268 0.05121 0.43118 0.40662 0.19857 -0.13632 0.00731 0.37914 -0.14411 0.55160 -0.20120 0.29385 0.31813 -0.17978 -0.44025 0.05989 -0.13461 -0.26432 -0.73106 -0.14545 0.10169 0.04367 0.08356 0.08855 0.81545 0.10227 -0.11954 0.25916 0.35519 -0.25363 -0.05423 0.58765 -0.09068 -0.08935 -0.27704 -0.21662 0.06736 0.03966 0.63562 -0.45816 0.19453 0.10882 0.04319 -0.14114 -0.43911 0.48875 0.04221 -0.11487 -0.75361 0.10343 0.37412 -0.57168 -0.21021 -0.55581 0.06615 0.26586 -0.20552 -0.26480 0.24206 0.28798 -0.07250 0.28280 0.43184 0.90693 -1.18226 0.17996 1.27863 0.93622 0.19276 0.56123 -0.51860 -0.49585 -0.00174 0.45113 0.32641 0.06812 0.81786 0.61964 -0.51854 0.52301 -0.04201 0.10567 0.28404 0.64684 -0.08193 0.07673 0.58555 0.19069 -0.26130 0.13733 0.06646 0.04697 -0.13717 0.18259 0.02575 -0.12828 0.12484 0.16019 -0.01561 -0.08311 -0.02576 0.02954 0.07793 0.00918 0.02895 -0.10644 -0.03834 0.04505 -0.01573 0.04622 0.00355 0.01889 0.01425 -0.03583 -0.01749 0.01273 -0.00357 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 51 H 1S 2S 52 H 1S 2S 1 0.0773 -0.2980 1.1697 1.2095 -120.8270 -117.1297 -124.3776 1.1608 4.5275 0.7026 -0.0489 3.6484 -3.5995 1.1608 4.5275 0.7026 48.2380 48.5056 -10.7998 -4.6790 6.6705 -8.1217 -5.0396 6.8534 -11.3254 -0.8210 -4993.2243 -2108.7245 -1266.6085 -250.9115 -271.0980 -333.7436 90.8430 -274.4936 107.4399 -1169.3601 -1003.5708 -579.7509 44.5614 -103.2413 -113.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770443 0.2024886 0.1758260 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= 253 253 253 253 253 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 16290 NPrTT= 79899 LenC2= 14670 LenP2D= 45331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.32D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 251 251 251 251 251 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -832.989862304031 -833.192204318916 -0.202342014884 -833.414139145491 -0.221934826575 -832.109034716147 1.305104429344 -833.380130783160 -1.271096067013 -833.540548186898 -0.160417403738 -833.540915038843 -0.000366851945 -833.541280612489 -0.000365573646 -833.541303434866 -0.000022822377 -833.541336558644 -0.000033123777 -833.541337235803 -0.000000677160 -833.541337329843 -0.000000094040 -833.541337651472 -0.000000321628 -833.541337728582 -0.000000077110 -833.541337729935 -0.000000001353 -833.541337730061 -0.000000000126 -833.541337730096 -0.000000000035 -833.541337730 17 8.299443810660e+02 -5.289947332119e+03 1.951309585895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03979326e-02 -1.17229350e-01 4.60192010e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004568836 0.003033282 0.017206609 -0.003942024 -0.012712573 -0.066483053 0.012227718 -0.004987148 -0.003198038 -0.000505353 -0.003373891 0.004801362 -0.004661332 0.000847607 0.012202672 -0.001331321 0.003419423 -0.010262359 -0.000925913 0.003194117 -0.005526012 0.001482033 -0.001487706 -0.002924743 0.001069285 -0.000478263 -0.001433210 -0.001322075 0.006381614 0.006164844 0.002780433 -0.006624357 -0.007334530 0.015527739 0.008155914 0.049938486 -0.003104643 0.012672824 0.005946717 -0.006876963 0.002993860 -0.001564294 -0.006718054 0.000142020 0.002051061 -0.004440060 0.009644074 -0.000315715 -0.012540571 0.005932844 0.002501966 -0.001746356 -0.000212178 0.002275800 0.003370437 -0.002763956 -0.001821965 0.002186712 -0.000655065 -0.002018146 0.001686467 -0.000250587 -0.000483437 -0.003248552 -0.002153366 -0.001011160 0.004413882 -0.004687780 0.002466252 -0.002241883 -0.008618539 0.000766207 0.002909434 0.001096780 0.007903452 -0.003308566 -0.007102088 -0.001459439 0.003543486 0.001261699 -0.003918917 0.004424018 0.001384127 0.007359454 -0.001100190 -0.007843468 -0.002179981 -0.005697856 0.005000313 -0.000337096 0.001534906 0.003537143 -0.005612002 0.005774678 -0.004216635 0.002972348 -0.002073962 0.000134663 0.002106174 0.004868274 -0.001035781 0.004069592 0.004677692 0.002894614 0.000236654 0.000781740 0.005213011 -0.002247254 -0.005175869 0.000487527 -0.003011572 -0.002009297 -0.000372948 0.000117693 0.002182358 0.002854447 -0.002073720 0.000989094 -0.001745806 -0.003086619 -0.001762020 -0.000811185 0.003307535 -0.010591006 0.005619342 -0.002338660 0.001975269 -0.001332748 -0.000241832 -0.003152497 -0.002499740 -0.004059777 0.003255656 0.001992217 -0.002327962 0.001277570 -0.002315976 0.002477795 -0.000290238 0.004517385 0.000097660 -0.002408988 -0.005132344 -0.002807435 0.001470777 -0.004434533 0.006256525 0.004872759 0.003377943 -0.002190414 0.001403057 -0.004874382 0.004016812 -0.004078720 -0.003065744 -0.004974329 0.066483053 0.008179078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.562082379103 -833.562110748040 -0.000028368938 -833.562110276424 0.000000471616 -833.562110847310 -0.000000570886 -833.562110893889 -0.000000046579 -833.562110897748 -0.000000003859 -833.562110898279 -0.000000000531 -833.562110898293 -0.000000000014 -833.562110898 8 8.291158717868e+02 -5.181906926825e+03 1.897890122173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795358. IVT= 218334 IEndB= 218334 NGot= 939524096 MDV= 398215907 LenX= 398215907 LenY= 398149930 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= 32896 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 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 -18.796631 -18.752618 -13.975855 -10.018533 -9.950624 -9.927426 -9.910196 -9.909638 -9.909542 -9.907970 -9.894614 -9.888878 -9.888769 -9.878970 -9.878344 -9.876618 -9.875221 -9.874643 -9.873908 -0.997088 -0.920534 -0.824161 -0.754617 -0.722007 -0.706417 -0.675685 -0.655143 -0.620333 -0.612939 -0.608915 -0.606903 -0.602708 -0.564516 -0.560662 -0.528192 -0.489712 -0.485795 -0.473584 -0.436019 -0.429610 -0.417294 -0.411836 -0.407653 -0.397611 -0.395276 -0.387650 -0.386898 -0.380004 -0.373532 -0.361638 -0.358901 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3.441695 3.027212 3.153394 3.836474 5.173756 5.373963 57.403798 57.406776 57.411458 57.405861 57.407505 57.399011 57.400163 57.394066 57.383566 57.395547 57.384019 57.398412 57.388506 57.391813 57.379603 57.390419 80.071634 105.846391 105.838645 8.291158717869D+02 PT6968.200S 2017-11-10T07:22:01.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 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-0.29402 0.31838 0.12921 0.28531 0.19698 0.06058 -0.06991 0.07663 -0.11215 0.01385 0.11192 -0.00211 -0.07145 0.00901 0.04151 0.07907 0.00275 0.02832 -0.00667 -0.10699 0.05143 0.02049 0.01089 -0.01999 0.01506 -0.00923 0.00157 -0.01505 0.00640 -0.00361 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 51 H 1S 2S 52 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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|51 H 1S|2S|52 H 1S|2S 1.13239 0.85927 0.94670 0.90958 1.05243 1.18289 1.18082 0.24972 0.39555 0.36842 1.13251 0.85915 0.97306 0.86093 1.24866 1.06882 1.06371 0.40789 0.39318 0.23364 1.15939 0.83093 0.82825 0.74577 1.03956 1.02608 0.94625 0.20681 0.19331 0.11006 1.17442 0.81403 0.72551 0.48543 0.85116 0.84531 0.85097 -0.02842 0.02478 -0.04662 1.17434 0.81409 0.72123 0.67498 0.91960 0.86869 0.85399 0.18182 0.07576 0.12847 1.17439 0.81388 0.72513 0.53895 0.82892 0.86224 0.87606 0.03071 0.00261 -0.02131 1.17425 0.81422 0.72187 0.73036 0.88284 0.91716 0.90555 0.16725 0.20999 0.20342 1.17427 0.81425 0.72433 0.70873 0.88831 0.89175 0.91967 0.18488 0.18926 0.23464 1.17429 0.81423 0.72543 0.70838 0.91230 0.91342 0.86716 0.23087 0.23847 0.14452 1.17428 0.81421 0.72509 0.71855 0.90452 0.86605 0.92451 0.20832 0.15591 0.23275 1.17424 0.81426 0.72344 0.71548 0.89969 0.91705 0.89265 0.20785 0.21224 0.16687 1.17470 0.81371 0.80539 0.28848 0.85895 0.72819 0.82578 0.07973 0.15966 0.05953 1.17444 0.81412 0.74576 0.64118 0.73434 0.87008 0.96880 0.04385 0.13426 0.18389 1.17429 0.81417 0.72780 0.60710 0.88030 0.88227 0.90260 0.09729 0.13929 0.15073 1.17433 0.81417 0.73155 0.64102 0.84516 0.87939 0.90475 0.10078 0.11807 0.13783 1.17434 0.81424 0.73265 0.61472 0.89675 0.85792 0.87034 0.10595 0.10533 0.12581 1.17436 0.81424 0.73310 0.62175 0.89586 0.91126 0.81340 0.16156 0.16754 0.09183 1.17424 0.81434 0.72454 0.69023 0.88004 0.91474 0.91307 0.15480 0.21902 0.22723 1.17425 0.81441 0.72532 0.67921 0.90935 0.89826 0.89815 0.20309 0.19121 0.20048 0.51210 0.26806 0.51333 0.30050 0.51275 0.26967 0.51258 0.26445 0.51059 0.28642 0.51151 0.28375 0.51120 0.28290 0.51540 0.24927 0.51136 0.27785 0.51122 0.27870 0.51161 0.27519 0.51059 0.26654 0.51035 0.27126 0.51012 0.25387 0.51143 0.28105 0.51269 0.26579 0.50991 0.26333 0.51574 0.26403 0.50907 0.26712 0.51252 0.27692 0.50856 0.27606 0.51604 0.27840 0.51525 0.26072 0.51285 0.30563 0.51859 0.28156 0.51818 0.26275 0.51684 0.26987 0.50852 0.26392 0.51270 0.27120 0.50984 0.27872 0.51148 0.25397 0.51179 0.26998 0.50905 0.27730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277763 -0.241548 -0.086408 0.303444 -0.412984 0.168432 -0.726911 -0.730072 -0.729072 -0.724194 -0.723774 0.205896 -0.310719 -0.375837 -0.347050 -0.298061 -0.384884 -0.712250 -0.693741 0.219835 0.186172 0.217574 0.222962 0.202990 0.204747 0.205895 0.235330 0.210796 0.210084 0.213202 0.222864 0.218391 0.236007 0.207517 0.221529 0.226757 0.220228 0.223812 0.210563 0.215381 0.205563 0.224032 0.181521 0.199849 0.219072 0.213293 0.227562 0.216095 0.211449 0.234549 0.218222 0.213652 0.00000 8.17243566e-02 -6.49843681e-03 5.14544303e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2077 -0.0165 1.3078 1.3243 -118.5407 -116.7292 -124.8947 1.0767 3.9502 1.3835 1.5142 3.3257 -4.8398 1.0767 3.9502 1.3835 54.7712 54.6830 -22.4220 -3.9090 10.9566 -12.2914 -7.1720 9.1518 -6.2330 -0.1546 -5823.1382 -1974.4742 -1655.6107 -237.3108 -522.6090 -323.0292 120.8639 -561.2153 145.2142 -1301.4243 -1196.7379 -616.1343 51.4965 -201.9753 -107.3099 0 -833.5621109 6.844E-9 2.402E-5 1.1257393,2.4725609,-3.5983002,0.8005136,2.9369131,1.0285834 C01 [X(C16H33N1O2)] 0.0817244 -0.0064984 0.5145443 @ -0.000020394 0.000056280 -0.000036816 -0.000003549 -0.000015665 -0.000035361 -0.000033493 0.000028099 0.000067420 0.000007341 0.000029416 -0.000003300 -0.000031239 -0.000037158 0.000100890 0.000070226 0.000063423 -0.000047863 -0.000011045 -0.000004822 -0.000017939 0.000020852 -0.000010178 -0.000005461 0.000006944 0.000002894 -0.000005776 -0.000019859 -0.000061745 -0.000016086 -0.000009336 -0.000034949 -0.000011133 0.000032297 0.000060912 0.000089315 -0.000006015 -0.000022881 0.000021288 -0.000051617 -0.000007086 -0.000016952 0.000075940 -0.000025638 -0.000008839 0.000032296 -0.000060220 0.000002696 -0.000023964 -0.000043314 -0.000042015 -0.000020568 0.000002144 -0.000015483 0.000001765 -0.000000411 0.000010562 0.000011368 0.000026617 -0.000014580 -0.000003593 -0.000010163 -0.000014224 -0.000004040 -0.000009476 0.000019720 -0.000002694 0.000002957 -0.000005025 -0.000011671 0.000004327 -0.000005651 -0.000000543 0.000011860 -0.000001770 0.000001115 0.000011448 0.000001787 0.000013156 0.000006547 0.000000055 -0.000001023 0.000003377 -0.000004422 0.000002182 0.000005250 0.000002940 0.000006271 0.000002476 -0.000010462 -0.000008260 0.000004245 0.000006152 -0.000021557 0.000003064 -0.000005907 -0.000009019 0.000007111 -0.000007801 -0.000008195 -0.000003275 0.000000914 0.000006732 0.000008440 0.000008420 -0.000004694 0.000007515 -0.000003465 0.000014191 -0.000015158 0.000009298 0.000009035 -0.000008142 -0.000013227 -0.000021163 -0.000015775 0.000010072 0.000016534 -0.000011544 0.000019744 0.000011840 0.000002139 -0.000031485 -0.000031233 0.000015487 -0.000000831 -0.000019031 0.000038051 0.000006653 0.000017840 0.000025401 0.000005736 0.000000298 -0.000007821 -0.000004951 -0.000002982 0.000000492 0.000003579 0.000014239 -0.000004317 -0.000000580 0.000007494 -0.000002501 0.000007053 -0.000000734 0.000002004 -0.000000548 -0.000004484 -0.000006539 0.000004832 0.000008455 -0.000003306 -0.000011074 -0.000002418 -0.000009894 -0.000000101 238.17669999999987 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208373 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H33NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16788.inp" -scrdir="/scratch/" chk=000208373-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 000208373 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000355 0.000083 0.087921 0.024034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.918213e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.3388609752 256 588 256 76 76 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 52 52 52 1.00e+00 60 F C16H33NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:18,19,7,8,9,10,11,16,17,14,15,13,5,12,4,6,3,2,1/E:(1,2)(3,4,5)(6,7)(8,9)/CRV:14.3,18.1/rA:52OO1NCCCCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s6;s6;s1s2s6;s1;s13;s3s14;s3;s3;s16;s17;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4770444 0.2024886 0.1758260 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= 16290 NPrTT= 79899 LenC2= 14670 LenP2D= 45331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.32D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 251 251 251 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -833.017049974468 -833.211638234610 -0.194588260142 -833.372403467601 -0.160765232991 -831.868806476145 1.503596991456 -833.390846261281 -1.522039785136 -833.559269582222 -0.168423320941 -833.560983724324 -0.001714142103 -833.561937701699 -0.000953977375 -833.562011694503 -0.000073992804 -833.562015173277 -0.000003478774 -833.562002096244 0.000013077033 -833.562002274304 -0.000000178060 -833.562002355596 -0.000000081292 -833.562002675413 -0.000000319817 -833.562002696463 -0.000000021050 -833.562002697162 -0.000000000698 -833.562002697216 -0.000000000054 -833.562002697239 -0.000000000024 -833.562002697 18 8.291163560662e+02 -5.181907619653e+03 1.897890399914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795794. IVT= 218770 IEndB= 218770 NGot= 939524096 MDV= 398215471 LenX= 398215471 LenY= 398149494 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= 32896 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591956. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 1.81D+02 5.31D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.94D+01 1.49D+00. 156 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.10D-02 1.42D-02. 156 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.95D-06 1.71D-04. 59 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.53D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.10D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 686 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.251 -1.368 183.544 1.640 -1.195 172.214 297.607 7.456 284.408 -3.496 -9.994 304.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5511.300S 2017-11-10T07:45:10.000+01:00 -18.79663 -18.75262 -13.97583 -10.01852 -9.95062 -9.92742 -9.91019 -9.90964 -9.90954 -9.90796 -9.89460 -9.88887 -9.88877 -9.87897 -9.87834 -9.87662 -9.87522 -9.87464 -9.87391 -0.99709 -0.92053 -0.82415 -0.75462 -0.72201 -0.70641 -0.67568 -0.65514 -0.62033 -0.61294 -0.60891 -0.60690 -0.60271 -0.56451 -0.56066 -0.52819 -0.48971 -0.48579 -0.47359 -0.43601 -0.42960 -0.41729 -0.41183 -0.40765 -0.39761 -0.39528 -0.38765 -0.38690 -0.38000 -0.37353 -0.36164 -0.35890 -0.35145 -0.34587 -0.34322 -0.33874 -0.33153 -0.32884 -0.32734 -0.32155 -0.31809 -0.31148 -0.31109 -0.30808 -0.30504 -0.29993 -0.29361 -0.29212 -0.28680 -0.28557 -0.27597 -0.27367 -0.26420 -0.25767 -0.24646 -0.21822 -0.14969 -0.03976 0.04915 0.06127 0.07388 0.08626 0.09128 0.10258 0.10344 0.10439 0.10826 0.11282 0.11829 0.11971 0.12579 0.12831 0.12931 0.13395 0.13636 0.14030 0.14807 0.15008 0.15533 0.15782 0.15975 0.16319 0.16435 0.17016 0.17439 0.17650 0.18026 0.18442 0.18578 0.18784 0.19115 0.19372 0.19962 0.20266 0.20500 0.20862 0.21317 0.21871 0.22468 0.22691 0.23237 0.23687 0.23879 0.24159 0.24923 0.25274 0.25574 0.26242 0.27248 0.27400 0.27653 0.28788 0.29237 0.29412 0.29923 0.30812 0.31444 0.31641 0.32512 0.33253 0.33577 0.34219 0.35571 0.35712 0.36082 0.36783 0.36918 0.37510 0.38863 0.39991 0.40270 0.40850 0.41014 0.41831 0.42897 0.43118 0.44066 0.44542 0.45259 0.46182 0.47099 0.48070 0.49077 0.49185 0.50878 0.51672 0.52414 0.52895 0.55068 0.55564 0.57618 0.57935 0.59535 0.59895 0.62017 0.65631 0.69112 0.72921 0.74307 0.78869 0.80547 0.81587 0.83102 0.84918 0.85093 0.88532 0.88764 0.89890 0.90896 0.91469 0.93741 0.94089 0.95667 0.96378 0.96553 0.97940 0.98837 1.00633 1.02096 1.02353 1.04494 1.04842 1.06646 1.07236 1.08079 1.08487 1.09722 1.10177 1.10252 1.11196 1.11376 1.12046 1.12901 1.13804 1.14960 1.16787 1.16971 1.17599 1.18589 1.20183 1.21067 1.23205 1.24746 1.26515 1.27557 1.29026 1.31224 1.33025 1.33893 1.36690 1.38332 1.40428 1.42707 1.45806 1.47841 1.53453 1.75816 1.80881 22.43993 22.48281 22.52875 22.53546 22.56754 22.59944 22.61629 22.64276 22.64643 22.65024 22.65441 22.65630 22.67359 22.67473 22.71049 22.72403 31.55347 41.54598 41.58364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277859 -0.241625 -0.086536 0.302990 -0.412751 0.168008 -0.726858 -0.729784 -0.729051 -0.724017 -0.723716 0.206442 -0.310760 -0.375910 -0.346790 -0.298067 -0.384602 -0.712221 -0.693854 0.219791 0.186178 0.217585 0.222922 0.203020 0.204712 0.205861 0.235279 0.210799 0.210104 0.213199 0.222825 0.218361 0.235961 0.207499 0.221532 0.226767 0.220270 0.223763 0.210547 0.215372 0.205482 0.223979 0.181550 0.199816 0.219024 0.213231 0.227556 0.216081 0.211441 0.234555 0.218238 0.213661 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 O O N C C C C C C C C C C C C C C C C -0.277859 -0.241625 -0.086536 0.302990 -0.006782 0.168008 -0.083331 -0.083931 -0.094950 -0.046870 -0.067918 0.206442 0.133274 0.050009 0.082671 0.083299 0.047654 -0.057144 -0.027401 0.00000 2.00835874e-01 2.36710227e-01 -4.18406691e-01 2.07250623e+02 -1.36841170e+00 1.83544353e+02 1.64031446e+00 -1.19514943e+00 1.72213633e+02 -10.4779 -5.2004 -0.0006 -0.0005 0.0003 6.1331 15.9336 18.7829 30.1115 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0384 18.6718 30.0359 52.4393 55.1495 62.8709 72.1267 82.6611 106.0333 122.5231 148.0630 169.3314 174.6131 212.9517 214.2925 219.2861 236.3036 239.3219 244.8114 267.9233 268.4590 271.7912 277.5210 287.4015 289.8150 297.8748 317.7620 334.8689 355.6645 368.7491 392.1352 396.3844 411.4088 428.8238 477.0868 489.5513 509.3288 533.7248 588.0638 713.4436 730.7391 739.0321 747.2526 763.8589 768.1383 803.7948 818.5508 859.6082 879.6477 880.9020 907.0489 913.4512 925.8711 928.9372 941.1513 944.1191 976.3809 979.7849 1006.6494 1019.1302 1024.0932 1032.0434 1042.1510 1064.9889 1072.8906 1082.3150 1088.1350 1099.1063 1117.0138 1132.3786 1147.4245 1164.3720 1198.7877 1202.5687 1227.9673 1232.5867 1249.4553 1251.7725 1254.3835 1274.1620 1293.5446 1319.5125 1328.2541 1332.5597 1339.1174 1345.9493 1362.9058 1366.6321 1371.2019 1373.0816 1374.9671 1375.7279 1382.9761 1384.9715 1397.1807 1401.3963 1445.0156 1449.4356 1452.7198 1456.1686 1456.6913 1461.1576 1464.5614 1466.4602 1468.1495 1470.2817 1471.0168 1475.2305 1475.8915 1479.5660 1480.6391 1486.0378 1489.5440 1495.6820 1497.6637 1499.5168 1617.0047 2849.7676 2916.2104 2963.1689 2964.8828 2969.5079 2975.1336 2977.1971 2978.6639 2982.4503 2988.9185 2989.4606 2994.5586 3014.9755 3015.8715 3021.2298 3033.4231 3039.2815 3053.8471 3055.3395 3059.3865 3062.7515 3066.7988 3071.4346 3075.1985 3076.0266 3076.9666 3081.1852 3086.6591 3088.6060 3092.2851 3093.4631 3095.0227 3103.1091 3.2113 3.1712 3.5918 3.2276 3.8481 2.6581 4.3646 2.9768 3.1410 2.5086 2.0650 2.0732 1.8406 1.8768 1.1281 1.4313 2.0007 1.1120 1.5508 1.6160 1.6029 1.3890 1.4955 1.8248 1.7280 1.8755 2.8644 3.0330 2.1971 2.4515 2.5287 2.5528 1.8959 2.5562 2.6950 2.7616 2.7483 2.4460 3.4880 5.7609 3.1529 3.5330 2.4524 1.9687 1.1617 1.1579 2.4978 2.3476 2.1013 2.1468 1.9599 2.0545 1.7735 1.5509 1.2381 1.5008 2.5365 1.7109 1.3461 2.2121 1.4690 1.4328 2.3563 2.1362 2.1161 2.9264 2.3010 2.6020 1.7252 2.5155 1.6679 1.7141 2.1271 2.6354 3.3221 1.6535 1.3076 2.7751 3.1541 1.1492 1.1582 1.2661 1.4703 1.3493 1.2340 1.3203 1.2699 1.3226 1.2038 1.2495 1.1985 1.2049 1.3407 1.2749 1.2162 1.2030 1.0787 1.0719 1.1019 1.0678 1.0556 1.0518 1.0596 1.0520 1.0574 1.0533 1.0572 1.0502 1.0512 1.0558 1.0592 1.0635 1.0637 1.0630 1.0732 1.0571 9.3370 1.0717 1.0675 1.0417 1.0528 1.0359 1.0390 1.0349 1.0345 1.0369 1.0606 1.0601 1.0361 1.0703 1.0801 1.0871 1.0981 1.1005 1.0996 1.0994 1.0992 1.0992 1.0986 1.0990 1.1004 1.0990 1.0990 1.1008 1.1004 1.1000 1.1075 1.1005 1.0973 1.0982 0.0004 0.0007 0.0019 0.0052 0.0069 0.0062 0.0134 0.0120 0.0208 0.0222 0.0267 0.0350 0.0331 0.0501 0.0305 0.0406 0.0658 0.0375 0.0548 0.0683 0.0681 0.0605 0.0679 0.0888 0.0855 0.0980 0.1704 0.2004 0.1638 0.1964 0.2291 0.2363 0.1891 0.2770 0.3614 0.3900 0.4201 0.4105 0.7107 1.7277 0.9920 1.1369 0.8068 0.6768 0.4039 0.4408 0.9861 1.0220 0.9580 0.9815 0.9500 1.0100 0.8958 0.7885 0.6461 0.7882 1.4247 0.9677 0.8037 1.3537 0.9077 0.8991 1.5078 1.4275 1.4351 2.0197 1.6052 1.8520 1.2682 1.9004 1.2938 1.3692 1.8010 2.2455 2.9514 1.4801 1.2028 2.5620 2.9241 1.0992 1.1419 1.2988 1.5283 1.4117 1.3038 1.4093 1.3897 1.4554 1.3336 1.3879 1.3350 1.3436 1.5108 1.4408 1.3988 1.3920 1.3271 1.3268 1.3701 1.3341 1.3197 1.3230 1.3391 1.3329 1.3428 1.3416 1.3479 1.3467 1.3490 1.3618 1.3681 1.3837 1.3906 1.4011 1.4182 1.4005 14.3841 5.1278 5.3486 5.3888 5.4529 5.3821 5.4183 5.4048 5.4081 5.4342 5.5825 5.5820 5.4741 5.7322 5.7882 5.8464 5.9532 5.9895 6.0418 6.0469 6.0618 6.0752 6.0877 6.1086 6.1310 6.1269 6.1302 6.1571 6.1768 6.1826 6.2398 6.2048 6.1932 6.2303 0.1941 0.1267 0.1915 0.6783 0.8781 0.0341 0.1969 0.1978 0.9425 1.1702 0.5777 1.3442 0.8338 0.6518 0.0788 0.9592 2.0724 0.4060 0.6785 1.1411 0.5644 0.1077 0.2639 1.0138 0.3018 1.1538 1.6177 12.9019 0.4216 0.5008 2.2631 3.4865 0.5092 3.4942 2.7202 3.4181 1.4182 7.7966 2.5191 4.7917 8.8030 1.4117 1.3882 9.4684 4.0952 5.7044 16.4134 1.2416 2.9671 4.8146 4.1208 7.0894 4.8574 0.5226 0.9821 1.8593 12.0168 8.3071 5.9840 20.9843 9.8852 3.3841 10.7897 24.0766 56.7230 203.2480 31.0211 35.7390 17.7811 16.0489 48.4692 23.1691 17.7433 1.0315 13.6109 19.1197 5.0545 4.0429 10.6727 6.7011 12.0247 3.9465 5.1040 3.7931 12.9021 6.6610 2.1862 8.5169 10.6727 11.1946 20.4506 31.8642 13.5433 20.1346 24.6989 11.8075 3.0286 0.9313 16.6390 11.2634 5.2249 1.7756 11.4909 6.7709 3.0492 8.0001 3.3983 11.9762 4.0950 13.6504 18.3085 7.1364 2.8983 22.0144 6.1781 20.1516 139.2666 99.0267 76.0137 17.8951 54.5722 49.0310 21.5610 25.8887 28.2125 27.2049 56.2954 15.8482 24.1699 20.5128 32.5339 8.8253 11.5026 15.3073 67.6163 8.2159 20.3071 38.4545 80.9232 57.5442 17.5186 47.3440 44.0749 54.9220 37.7330 61.3005 19.7754 22.7967 25.0693 28.9210 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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