Gaussian 09 GINC-KIMIK2024 CBGUSER 000255370 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.28989999999976 0 1 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22608.inp" -scrdir="/scratch/" chk=000255370.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 000255370 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 20 14 41 15 42 9 11 12 10 13 17 16 17 13 19 18 19 10 27 28 29 30 14 31 32 15 33 34 16 35 36 37 38 18 39 40 21 43 44 22 23 24 45 25 46 26 47 26 48 49 1.7376 1.8231 1.4332 0.9783 1.4329 0.9766 1.4969 1.496 1.495 1.473 1.3966 1.4301 1.401 1.34 1.3749 1.3538 1.35 1.3835 1.5472 1.1111 1.113 1.1116 1.1207 1.5392 1.1162 1.1103 1.5405 1.1116 1.1113 1.4507 1.105 1.1036 1.1058 1.103 1.4138 1.0824 1.1025 1.4917 1.1091 1.1091 1.4045 1.4045 1.3971 1.0891 1.3971 1.0891 1.3986 1.089 1.3986 1.089 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 15 9 9 11 10 10 13 16 13 18 4 4 4 10 10 27 5 5 5 9 9 29 4 4 4 14 14 31 4 4 4 15 15 33 5 5 7 2 2 2 11 11 35 3 3 3 12 12 37 6 6 13 5 5 6 1 1 8 7 7 8 1 1 1 21 21 43 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 41 42 11 12 12 13 17 17 17 19 19 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 7 16 16 11 35 36 35 36 36 12 37 38 37 38 38 13 18 18 6 39 39 8 16 16 8 40 40 21 43 44 43 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 103.9677 110.6073 110.8548 111.4371 111.7555 111.9699 126.1023 127.6597 106.1705 105.9537 113.7221 118.9531 107.161 110.2009 113.0779 109.6961 110.7993 105.9104 111.1723 109.506 108.6445 110.6992 110.4086 106.2693 107.6934 110.5182 113.9273 109.2696 110.0276 105.3493 107.6509 114.0165 110.187 109.6911 109.6084 105.648 130.2125 105.7452 124.0415 109.3909 102.9909 109.8337 112.7163 112.0109 109.5118 109.3829 102.9075 110.1843 112.5235 112.0961 109.3624 109.718 134.0113 116.2706 112.4044 121.7616 125.8307 120.1487 119.6062 120.2451 126.7666 117.4527 115.7806 104.0191 110.5825 110.5934 113.1779 113.1888 105.3961 120.1836 120.1804 119.636 120.0295 120.1083 119.8617 120.0294 120.1074 119.8628 120.2224 119.8102 119.9673 120.2226 119.8094 119.9679 119.8599 120.0704 120.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 18 18 18 41 41 41 42 42 42 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 17 17 17 10 10 17 17 10 10 13 13 17 17 16 16 19 19 13 13 19 19 18 18 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 7 7 6 6 13 13 1 1 43 43 44 44 20 20 23 23 20 20 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 48 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 18 20 20 20 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 17 17 17 17 16 16 17 17 13 13 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 16 21 43 44 11 35 36 12 37 38 10 27 28 10 27 28 14 31 32 14 31 32 15 33 34 15 33 34 9 29 30 9 29 30 7 16 7 16 6 39 6 39 13 18 5 39 5 16 8 40 1 16 7 40 5 29 30 5 29 30 5 29 30 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 6 18 6 18 1 8 1 8 22 23 22 23 22 23 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 49 0.1308 -179.9048 179.9427 58.1335 -58.2293 -64.686 175.2249 58.6351 -69.0886 171.0944 54.5662 84.4015 -156.2922 -37.9794 -149.4812 -30.175 88.1379 -145.7004 -26.4089 91.9677 88.3006 -152.4079 -34.0314 87.0266 -34.9038 -153.4874 -147.1484 90.9213 -27.6623 79.8717 -157.4903 -41.82 -96.7227 25.9153 141.5855 2.267 -178.0461 179.4604 -0.8526 178.0621 -2.5641 0.9266 -179.6997 -0.0004 179.8855 -0.5665 -179.9097 179.3107 -0.3256 0.1281 -179.9533 179.9669 0.0028 0.029 -179.8908 -144.2649 93.7881 -23.6073 96.1045 -25.8424 -143.2378 -20.4753 -142.4222 100.1824 179.7095 -66.3549 57.6865 59.6254 173.561 -62.3976 -55.582 58.3536 -177.605 -171.6446 -57.9256 65.8353 -47.0678 66.6512 -169.588 68.5018 -177.7792 -54.0183 0.5578 -179.3507 -179.7307 0.3608 -0.0247 179.9397 179.8556 -0.1801 90.149 -89.8999 -149.7808 30.1704 -29.9404 150.0108 179.78 -0.4594 -0.1714 179.5892 -179.7812 0.4624 0.1702 -179.5862 0.0506 179.9556 -179.7106 0.1944 -0.0482 -179.9527 179.7088 -0.1957 0.0722 179.9822 -179.8326 0.0773 -0.0734 -179.9834 179.8309 -0.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107567 LenC2= 15566 LenP2D= 46973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.06D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00159 0.00234 0.00255 0.00275 0.00298 0.00432 0.00533 0.00677 0.01116 0.01199 0.01237 0.01252 0.01567 0.01574 0.01664 0.01704 0.01780 0.01930 0.02029 0.02047 0.02074 0.02083 0.02103 0.02103 0.02108 0.02114 0.02118 0.02119 0.02198 0.04051 0.04092 0.04199 0.04374 0.04748 0.04838 0.04971 0.05103 0.05365 0.05417 0.05458 0.05657 0.05702 0.05986 0.06208 0.06353 0.08911 0.09146 0.09264 0.09461 0.11097 0.11616 0.11656 0.12536 0.12704 0.12804 0.13002 0.13692 0.13876 0.14066 0.15380 0.15998 0.16000 0.16000 0.16000 0.16004 0.16010 0.16148 0.16372 0.18183 0.19826 0.20204 0.21576 0.21921 0.21995 0.22000 0.22034 0.22203 0.22700 0.22912 0.23166 0.23527 0.24020 0.24174 0.24972 0.24983 0.25009 0.25108 0.25163 0.25679 0.26741 0.28435 0.28665 0.29053 0.30814 0.31578 0.32028 0.32277 0.32358 0.32443 0.32509 0.32517 0.32581 0.32696 0.32712 0.32788 0.32972 0.33119 0.33186 0.33324 0.33357 0.33437 0.33772 0.34412 0.34917 0.34922 0.34926 0.34972 0.35053 0.35432 0.35745 0.36533 0.39322 0.40666 0.41497 0.41523 0.41632 0.42704 0.43111 0.45071 0.45695 0.45834 0.46057 0.46887 0.47692 0.48994 0.51878 0.51981 0.53031 0.54789 0.57054 RFO step: Lambda=-6.86638719D-08. 1 2 3 0.00230162 0.00000296 0.00000000 0.00000125 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.41376 3.63699 2.77873 1.87168 2.77858 1.87137 2.78730 2.80241 2.79777 2.78309 2.63794 2.65306 2.65786 2.54431 2.57513 2.57899 2.58269 2.59140 2.93357 2.08870 2.10522 2.08459 2.08538 2.91775 2.09480 2.10497 2.91874 2.10597 2.09300 2.70588 2.08461 2.09765 2.08469 2.09705 2.68538 2.05708 2.06671 2.85046 2.07896 2.07880 2.68152 2.68253 2.66964 2.07246 2.66846 2.07237 2.67253 2.07058 2.67353 2.07061 2.07066 1.74144 1.90478 1.90684 1.99968 2.01088 2.01082 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0.00008 0.00015 0.00000 -0.00011 -0.00021 -0.00013 -0.00023 0.00013 -0.00004 0.00026 0.00009 0.00360 0.00348 0.00360 0.00348 0.00357 0.00345 -0.00014 -0.00012 -0.00003 -0.00001 0.00010 0.00009 -0.00001 -0.00002 0.00005 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00006 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00004 3.41368 3.63698 2.77872 1.87176 2.77856 1.87142 2.78751 2.80248 2.79787 2.78311 2.63791 2.65309 2.65784 2.54430 2.57517 2.57891 2.58281 2.59144 2.93350 2.08867 2.10516 2.08456 2.08535 2.91782 2.09478 2.10499 2.91876 2.10599 2.09295 2.70579 2.08462 2.09768 2.08469 2.09707 2.68544 2.05709 2.06671 2.85052 2.07895 2.07878 2.68147 2.68256 2.66969 2.07247 2.66844 2.07238 2.67251 2.07058 2.67356 2.07061 2.07067 1.74140 1.90482 1.90678 1.99958 2.01072 2.01059 2.17816 2.25320 1.85055 1.81617 1.95249 2.07983 1.92345 1.90931 1.95760 1.90993 1.89548 1.86685 1.96005 1.90910 1.87426 1.92631 1.90526 1.88675 1.94835 1.89700 1.95722 1.90475 1.89500 1.85887 1.94638 1.96497 1.89087 1.89671 1.90082 1.86128 2.22956 1.84423 2.20934 1.95296 1.82020 1.95291 1.93216 1.91437 1.88856 1.95546 1.81803 1.95536 1.93069 1.91197 1.88965 1.92954 2.33214 2.02150 1.98426 2.12535 2.17354 2.09979 2.10435 2.07905 2.22416 2.03553 2.02349 1.90049 1.84760 1.85509 1.97918 1.97600 1.89701 2.10520 2.10424 2.07374 2.10582 2.08437 2.09300 2.10559 2.08355 2.09405 2.09591 2.09206 2.09521 2.09621 2.09220 2.09478 2.08909 2.09709 2.09701 0.01173 -3.12844 3.06712 0.93351 -1.08188 -1.12937 3.06452 1.02713 -1.15724 3.03843 0.99982 1.44649 -2.73607 -0.66760 -2.44382 -0.34319 1.72528 -2.42791 -0.32610 1.72431 1.46234 -2.71904 -0.66862 1.42571 -0.71168 -2.76575 -2.46936 1.67643 -0.37763 1.44057 -2.69765 -0.65410 -1.63893 0.50603 2.54958 0.05268 -3.09929 -3.13903 -0.00782 3.09654 -0.05508 0.00799 3.13955 -0.00092 3.13611 -0.00436 -3.13560 3.12849 -0.00065 0.00250 -3.14050 -3.13952 0.00067 -0.00263 3.14037 -2.90406 1.24389 -0.82748 1.27887 -0.85637 -2.92774 -0.75328 -2.88852 1.32330 -3.02980 -1.00752 1.07533 1.15612 -3.10478 -1.02193 -0.86343 1.15885 -3.04148 -3.04048 -1.02030 1.06147 -0.86436 1.15582 -3.04559 1.15686 -3.10614 -1.02437 0.00565 -3.13228 3.13701 -0.00091 0.00422 -3.13597 3.14107 0.00088 1.63643 -1.50797 -2.59481 0.54397 -0.42292 2.71587 3.13420 -0.00756 -0.00464 3.13679 -3.13462 0.00898 0.00422 -3.13537 0.00250 -3.13852 -3.13892 0.00324 -0.00166 3.13891 3.13792 -0.00470 0.00014 -3.14107 3.14116 -0.00005 -0.00056 3.14065 -3.14112 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.009051 0.002301 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.748725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 17 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 18 20 14 41 15 42 9 11 12 10 13 17 16 17 13 19 18 19 10 27 28 29 30 14 31 32 15 33 34 16 35 36 37 38 18 39 40 21 43 44 22 23 24 45 25 46 26 47 26 48 49 1.8065 1.9246 1.4704 0.9905 1.4704 0.9903 1.475 1.483 1.4805 1.4727 1.3959 1.4039 1.4065 1.3464 1.3627 1.3647 1.3667 1.3713 1.5524 1.1053 1.114 1.1031 1.1035 1.544 1.1085 1.1139 1.5445 1.1144 1.1076 1.4319 1.1031 1.11 1.1032 1.1097 1.421 1.0886 1.0937 1.5084 1.1001 1.1001 1.419 1.4195 1.4127 1.0967 1.4121 1.0967 1.4142 1.0957 1.4148 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 14 15 9 9 11 10 10 13 16 13 18 4 4 4 10 10 27 5 5 5 9 9 29 4 4 4 14 14 31 4 4 4 15 15 33 5 5 7 2 2 2 11 11 35 3 3 3 12 12 37 6 6 13 5 5 6 1 1 8 7 7 8 1 1 1 21 21 43 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 2 3 4 4 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 41 42 11 12 12 13 17 17 17 19 19 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 7 16 16 11 35 36 35 36 36 12 37 38 37 38 38 13 18 18 6 39 39 8 16 16 8 40 40 21 43 44 43 44 44 22 23 23 24 45 45 25 46 46 26 47 47 26 48 48 25 49 49 99.7771 109.1361 109.2537 114.5733 115.2148 115.2114 124.7964 129.1005 106.028 104.0583 111.8705 119.1649 110.2081 109.3983 112.1724 109.4333 108.5907 106.9567 112.3021 109.3931 107.3793 110.3756 109.1608 108.0977 111.6352 108.6856 112.1425 109.1355 108.5722 106.5066 111.5241 112.587 108.3429 108.67 108.907 106.6377 127.7462 105.6666 126.5842 111.8894 104.2854 111.8905 110.7032 109.6995 108.2079 112.0318 104.1633 112.0314 110.6249 109.5539 108.2708 110.5529 133.6256 115.821 113.6918 121.7792 124.5261 120.3074 120.5667 119.1259 127.4333 116.6228 115.9438 108.8767 105.8671 106.2903 113.399 113.2256 108.6864 120.6206 120.5633 118.8159 120.6543 119.4257 119.9199 120.6423 119.3784 119.9792 120.0876 119.8667 120.0456 120.1037 119.8738 120.0225 119.6957 120.1544 120.15 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 18 18 18 41 41 41 42 42 42 11 11 11 12 12 12 9 9 9 12 12 12 9 9 9 11 11 11 13 13 13 17 17 17 10 10 17 17 10 10 13 13 17 17 16 16 19 19 13 13 19 19 18 18 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 7 7 6 6 13 13 1 1 43 43 44 44 20 20 23 23 20 20 22 22 21 21 45 45 21 21 46 46 22 22 47 47 23 23 48 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 18 20 20 20 14 14 14 15 15 15 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 17 17 17 17 16 16 17 17 13 13 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 16 21 43 44 11 35 36 12 37 38 10 27 28 10 27 28 14 31 32 14 31 32 15 33 34 15 33 34 9 29 30 9 29 30 7 16 7 16 6 39 6 39 13 18 5 39 5 16 8 40 1 16 7 40 5 29 30 5 29 30 5 29 30 2 35 36 2 35 36 2 35 36 3 37 38 3 37 38 3 37 38 6 18 6 18 1 8 1 8 22 23 22 23 22 23 24 45 24 45 25 46 25 46 26 47 26 47 26 48 26 48 25 49 25 49 24 49 24 0.6876 -179.2212 175.8322 53.5889 -61.8834 -64.7745 175.5257 58.7948 -66.3076 174.0865 57.2832 82.7902 -156.8464 -38.3312 -140.0687 -19.7053 98.8099 -139.051 -18.6258 98.8542 83.8064 -155.7683 -38.2884 81.7072 -40.7566 -158.4427 -141.4278 96.1084 -21.5777 82.62 -154.4682 -37.387 -93.7779 29.1339 146.2151 3.0365 -177.5572 -179.8713 -0.465 177.404 -3.1915 0.481 179.8855 -0.0454 179.686 -0.2684 -179.654 179.2394 -0.0486 0.1453 -179.9371 -179.8743 0.0359 -0.1456 179.9364 -166.346 71.2971 -47.3792 73.3117 -49.0452 -167.7215 -43.1094 -165.4663 75.8574 -173.5962 -57.7391 61.6092 66.2424 -177.9005 -58.5522 -49.4696 66.3874 -174.2642 -174.2047 -58.461 60.8243 -49.5188 66.2249 -174.4899 66.2788 -177.9775 -58.6923 0.3299 -179.4541 179.7452 -0.0388 0.2343 -179.6756 179.9549 0.045 93.5543 -86.6 -148.8781 30.9676 -24.4359 155.4099 179.5843 -0.4264 -0.2642 179.7252 -179.6062 0.5092 0.2423 -179.6423 0.1404 -179.8248 -179.8488 0.1859 -0.0967 179.8454 179.7872 -0.2707 0.0097 -179.9664 179.9749 -0.0012 -0.0314 179.9447 -179.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.28989999999976 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.257644 0.000000 11.365399 6.532953 0.000000 8.229063 3.716461 3.710129 0.000000 4.991710 5.884726 6.710139 3.671020 0.000000 3.284412 7.941428 8.619029 5.865638 2.302548 0.000000 4.586559 4.704117 7.850441 4.227173 2.514054 3.646281 0.000000 2.682969 6.816453 10.067209 6.568399 4.110711 3.759475 2.447261 0.000000 7.078530 4.819910 4.358089 1.496863 2.491966 4.522927 3.663735 5.782679 0.000000 6.437162 5.087436 5.446509 2.449742 1.472987 3.721885 3.155647 5.255843 1.547235 0.000000 8.031783 2.426563 4.859611 1.495990 4.063633 6.192590 3.659836 5.987519 2.472936 3.158101 0.000000 9.413918 4.443126 2.427266 1.495019 4.932341 6.993802 5.584913 7.835412 2.476807 3.733346 2.479220 0.000000 4.049488 5.689042 7.658355 4.288333 1.396599 2.332139 1.374942 2.739190 3.306328 2.558217 4.196727 5.613250 0.000000 9.095394 1.433213 5.254619 2.450899 5.093771 7.306198 4.542242 6.894266 3.711056 4.047993 1.539234 3.212190 5.224575 0.000000 10.263713 5.483290 1.432936 2.450481 5.477442 7.518514 6.601595 8.889074 3.195454 4.133217 3.723029 1.540492 6.426250 4.115106 0.000000 2.728612 7.088464 8.769834 5.608775 2.270372 1.401027 2.495626 2.396691 4.447553 3.708562 5.594440 6.846807 1.450698 6.671016 7.605057 0.000000 4.570950 7.312394 7.428728 4.847841 1.430101 1.340040 3.615169 4.521419 3.491147 2.605557 5.412323 5.941108 2.260122 6.487412 6.310844 2.188754 0.000000 1.737616 7.529302 9.924249 6.619168 3.584848 2.591144 2.849036 1.350045 5.583691 4.947546 6.337800 7.863167 2.432859 7.364339 8.767582 1.413766 3.589637 0.000000 3.965832 5.435138 9.096927 5.486296 3.643710 4.107134 1.353799 1.383516 4.932700 4.481374 4.748005 6.783421 2.284933 5.562375 7.887924 2.731932 4.472641 2.354810 0.000000 1.823122 9.708485 12.608871 9.297555 6.386077 5.001292 5.316446 2.918448 8.311008 7.750424 8.836152 10.495318 5.214543 9.807036 11.497863 4.154816 6.217061 2.805776 4.285600 0.000000 2.620427 11.193573 13.837657 10.635375 7.568486 5.886562 6.744677 4.389090 9.563945 8.987254 10.252605 11.802659 6.505842 11.259496 12.759203 5.298729 7.188212 4.074228 5.765412 1.491725 0.000000 3.403052 11.931921 14.230679 11.204250 8.258765 6.502319 7.529290 5.232669 10.080756 9.675441 10.856418 12.257506 7.249515 11.976031 13.250430 6.020821 7.804832 4.875603 6.581190 2.510874 1.404471 0.000000 3.400276 11.985890 14.740423 11.488808 8.248488 6.496814 7.526893 5.232034 10.420175 9.674018 11.136618 12.728623 7.244440 12.047855 13.603326 6.016492 7.798207 4.872804 6.580390 2.510842 1.404481 2.428151 0.000000 4.573312 13.321170 15.460725 12.512355 9.470976 7.572812 8.879154 6.591761 11.342423 10.910805 12.215539 13.550302 8.529754 13.345675 14.501761 7.239195 8.896896 6.161259 7.952850 3.793216 2.426599 1.397104 2.798171 0.000000 4.571235 13.369374 15.929723 12.767000 9.462023 7.568078 8.877114 6.591246 11.644194 10.909528 12.464454 13.976608 8.525437 13.409955 14.823903 7.235587 8.891082 6.159035 7.952179 3.793186 2.426598 2.798168 1.397095 2.420717 0.000000 5.059660 13.989434 16.270306 13.241980 10.020539 8.055164 9.483852 7.177698 12.070119 11.480627 12.962591 14.360406 9.103123 14.013386 15.246483 7.778025 9.395171 6.713956 8.558782 4.295687 2.803966 2.423847 2.423848 1.398586 1.398594 0.000000 7.586038 5.774287 3.836810 2.150321 3.050807 4.795699 4.645124 6.600640 1.111135 2.188012 3.402547 2.537635 4.075656 4.572675 2.867866 5.008549 3.666890 6.233896 5.881670 8.945432 10.110077 10.542912 10.970307 11.747526 12.131380 12.492678 0.000000 6.455341 4.957565 5.026927 2.187583 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AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.516698 0.000000 11.300813 6.580452 0.000000 8.520082 3.803207 3.802060 0.000000 5.056122 6.411583 6.632069 3.782404 0.000000 3.353440 8.657205 8.307998 5.945116 2.302797 0.000000 4.675280 5.851646 8.121489 4.566731 2.476807 3.648224 0.000000 2.760995 8.159985 10.230978 6.887570 4.086755 3.773053 2.453188 0.000000 7.160514 4.913964 4.485648 1.474977 2.512787 4.538214 3.648740 5.776445 0.000000 6.493845 5.241690 5.491520 2.483409 1.472750 3.728307 3.074003 5.201492 1.552379 0.000000 8.783429 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8.725115 1.421041 3.580003 0.000000 4.035315 6.812684 9.397123 5.854850 3.612095 4.107449 1.364740 1.371312 4.924684 4.412731 5.543305 7.169066 2.259426 6.520126 8.122577 2.726992 4.434568 2.361150 0.000000 1.924612 11.068363 12.668164 9.605679 6.428506 5.111376 5.330922 2.912629 8.355184 7.762503 9.604891 10.767041 5.230089 10.688474 11.519029 4.229891 6.301706 2.854531 4.259561 0.000000 2.803190 12.573798 13.963000 11.025641 7.734721 6.154755 6.814550 4.415063 9.731797 9.120142 11.082931 12.153275 6.617253 12.175375 12.847932 5.490230 7.433272 4.203553 5.765376 1.508397 0.000000 3.636989 13.402914 14.477240 11.707497 8.552251 6.900692 7.691241 5.324335 10.383218 9.938247 11.803263 12.732679 7.470582 12.996154 13.456147 6.321395 8.191204 5.087638 6.653609 2.543472 1.418997 0.000000 3.561660 13.298806 14.819576 11.847027 8.393907 6.755227 7.562502 5.233497 10.568027 9.786017 11.910145 13.036527 7.329872 12.897916 13.650263 6.187216 8.033163 4.979110 6.547753 2.543210 1.419534 2.443443 0.000000 4.829176 14.803773 15.753335 13.066448 9.833639 8.054240 9.067554 6.695890 11.720200 11.245911 13.196944 14.075526 8.798442 14.385530 14.753416 7.592818 9.375632 6.403088 8.036210 3.843301 2.460381 1.412715 2.823640 0.000000 4.771904 14.708837 16.068118 13.191038 9.695339 7.929053 8.957822 6.623174 11.883696 11.110717 13.292053 14.350562 8.678429 14.296064 14.930131 7.480608 9.236950 6.316393 7.948067 3.842540 2.460157 2.823343 1.412088 2.446230 0.000000 5.304045 15.415362 16.510355 13.759060 10.354197 8.518059 9.635458 7.256204 12.416415 11.785665 13.890782 14.837383 9.340189 14.993466 15.450046 8.106361 9.853272 6.932585 8.608193 4.353579 2.845196 2.449295 2.449410 1.414240 1.414771 0.000000 7.351240 5.846422 3.971557 2.116640 2.876262 4.525569 4.448453 6.336152 1.105292 2.184788 3.396615 2.523182 3.873126 4.583993 2.906775 4.732679 3.428187 5.955602 5.660909 8.700418 9.999183 10.561679 10.859004 11.855102 12.120303 12.582436 0.000000 6.644187 5.045895 5.247610 2.157982 2.637069 4.445410 3.110121 5.101473 1.114036 2.180286 2.647837 3.108544 3.003277 4.100412 4.125517 4.104805 3.662858 5.055790 4.244049 7.683667 9.082118 9.664670 10.012368 11.026427 11.332064 11.797554 1.783531 0.000000 7.105612 5.691077 5.183207 2.837262 2.112998 4.064453 4.070764 6.083970 2.195270 1.103119 3.804852 3.852004 3.390574 4.392194 3.802918 4.332516 2.777054 5.661085 5.384582 8.508594 9.803075 10.647827 10.380775 11.909203 11.670020 12.382618 2.460104 3.090264 0.000000 6.759039 4.493085 6.041235 2.631480 2.087505 4.344604 2.780126 5.105072 2.179958 1.103534 2.863295 4.060367 2.694332 3.480136 4.596699 4.015143 3.380508 5.074792 4.123663 7.828188 9.238872 10.145655 9.851896 11.476253 11.216377 11.968075 3.083075 2.610632 1.786324 0.000000 7.903674 2.799468 5.854256 2.116924 3.834468 6.001489 3.364903 5.741699 2.498446 2.889841 1.108522 3.399558 3.963399 2.175980 4.591499 5.371057 5.193260 6.122681 4.489105 8.624375 10.115586 10.878906 10.921534 12.276716 12.313881 12.940795 3.566051 2.378895 3.700000 2.335843 0.000000 9.244774 2.663054 5.074993 2.164535 5.171434 7.277453 4.913851 7.151919 3.101791 4.117599 1.113900 2.666015 5.429333 2.172621 4.128872 6.757786 6.404444 7.519288 5.944165 9.958791 11.436354 12.058964 12.355503 13.461838 13.727748 14.242710 3.868836 2.981730 4.769809 3.861848 1.780804 0.000000 9.459067 5.239306 2.668414 2.168252 5.137733 6.904786 6.061017 8.099676 2.682391 4.142306 3.099282 1.114430 5.907029 4.137106 2.174751 6.923991 5.865553 7.984859 7.217447 10.598261 11.948776 12.412077 12.918620 13.741154 14.200171 14.585205 2.451539 3.008023 4.396881 4.624233 3.856329 2.971204 0.000000 10.481985 3.975398 2.798844 2.109674 5.847860 7.918195 6.527307 8.813068 3.396236 4.560650 2.517416 1.107568 6.600944 2.923186 2.172765 7.817103 6.792106 8.863069 7.740449 11.521508 12.942323 13.531405 13.835927 14.895829 15.172598 15.670579 3.591865 3.875367 4.716888 4.683149 3.583954 2.423741 1.781985 0.000000 10.781592 2.044407 4.694173 2.756931 6.098854 8.387275 6.336594 8.772849 4.174998 4.698569 2.192060 3.002387 6.696351 1.103129 3.720821 8.079615 7.277785 9.031099 7.529955 11.650328 13.128171 13.913153 13.871369 15.299862 15.261142 15.933568 4.842561 4.674579 4.844731 4.278533 3.098287 2.558382 3.951073 2.396512 0.000000 9.643429 2.147434 5.620840 2.774601 5.042500 7.331114 5.196422 7.629687 3.789707 3.716518 2.184396 3.735037 5.570870 1.110030 4.327737 6.962153 6.277503 7.888864 6.398359 10.499099 11.964414 12.873171 12.582450 14.239313 13.976047 14.754035 4.660361 4.325527 3.872133 3.001654 2.500488 3.093430 4.702503 3.619966 1.792845 0.000000 9.495063 6.210738 2.042727 2.758142 4.742762 6.384468 6.521645 8.568296 2.968337 3.675015 4.195124 2.191559 5.959508 4.783224 1.103169 6.827365 5.113121 8.145063 7.825154 10.946313 12.217594 12.815071 12.990981 14.074201 14.233986 14.743995 2.368200 3.927225 3.245494 4.382278 4.840471 4.688912 2.558367 3.095075 4.537160 4.793912 0.000000 10.591939 5.213137 2.148849 2.762886 5.595207 7.555125 7.031737 9.318272 3.689223 4.237764 3.820494 2.182740 6.730511 3.821655 1.109712 7.814136 6.245328 9.085361 8.380394 11.915293 13.264461 13.967463 13.985038 15.270099 15.285447 15.892665 3.588994 4.671455 3.782744 4.542100 4.675765 4.367866 3.093738 2.495505 3.290780 3.807542 1.793331 0.000000 5.508386 8.150288 6.652905 4.969273 2.183056 2.158496 4.565850 5.586099 3.716685 2.914759 6.015074 5.734468 3.274387 6.925110 5.585730 3.228932 1.088561 4.616738 5.504502 7.259565 8.307828 9.024200 8.858603 10.148349 10.000438 10.599498 3.404203 4.137837 2.698002 3.831427 5.716043 6.780298 5.832522 6.782139 7.406524 6.504270 4.655761 5.894901 0.000000 4.855504 6.627161 9.922525 6.262338 4.540273 5.200397 2.096727 2.094950 5.528691 5.131621 5.696426 7.577073 3.257169 6.574567 8.653128 3.820017 5.475505 3.326863 1.093653 4.697677 6.178996 7.044894 6.954153 8.418667 8.342236 8.995964 6.361183 4.791031 6.135251 4.676132 4.607693 5.987680 7.645814 8.015437 7.622124 6.530973 8.475571 8.874769 6.529927 0.000000 9.934873 0.990451 7.266616 4.105136 6.141449 8.313840 5.263422 7.479847 4.977484 5.127228 2.721394 5.040313 6.147459 2.024364 6.119756 7.564846 7.528595 8.130092 6.116015 10.371792 11.875275 12.740238 12.568551 14.135395 13.980056 14.713699 6.001648 4.981651 5.688888 4.257649 2.611628 2.970413 5.717103 4.671253 2.878666 2.411926 6.674756 5.840137 8.030440 5.842654 0.000000 12.030945 6.344434 0.990286 4.111922 7.307832 9.105119 8.603167 10.792870 5.037131 6.079897 5.013876 2.737696 8.350494 5.207921 2.025565 9.370543 7.876571 10.582250 9.874318 13.320973 14.653543 15.178996 15.524341 16.480007 16.798250 17.251531 4.681045 5.745544 5.825003 6.494026 6.028489 5.037112 2.994972 2.626529 4.425536 5.615772 2.877383 2.406406 7.509367 10.312005 7.123412 0.000000 2.464188 10.657833 12.755113 9.506224 6.365006 5.297837 5.042905 2.662548 8.341986 7.628297 9.393884 10.759240 5.108013 10.358452 11.529643 4.283140 6.390893 2.909384 3.899908 1.100138 2.191712 3.426383 2.740540 4.611776 4.126687 4.893921 8.805493 7.710833 8.375350 7.548283 8.363021 9.801741 10.694061 11.462333 11.364749 10.111035 11.008174 11.833713 7.386885 4.219160 9.903777 13.368253 0.000000 2.470224 10.750592 12.413709 9.344514 6.464786 5.359073 5.165690 2.784139 8.128145 7.725559 9.275458 10.451529 5.212960 10.432193 11.313331 4.365347 6.467492 2.993964 4.029595 1.100054 2.189541 2.714300 3.443861 4.109242 4.623752 4.891931 8.485024 7.343395 8.565141 7.793719 8.307767 9.514064 10.206387 11.162139 11.382429 10.355823 10.800946 11.772389 7.458474 4.353052 10.066496 13.029558 1.787708 0.000000 3.716785 13.026543 13.964041 11.269960 8.326444 6.780951 7.434210 5.159978 9.956154 9.668214 11.362520 12.222583 7.247707 12.626340 13.003816 6.167507 8.018791 4.973771 6.421504 2.747589 2.178398 1.096698 3.437394 2.178092 3.920039 3.442286 10.104609 9.170703 10.430846 9.916998 10.475105 11.532899 11.826458 13.003632 13.513058 12.590475 12.393466 13.579366 8.860103 6.796271 12.400036 14.648251 3.740542 2.495848 0.000000 3.583090 12.834388 14.586822 11.524785 8.033342 6.513646 7.194334 4.990851 10.294486 9.386615 11.557769 12.777771 6.986168 12.444758 13.357033 5.919082 7.727668 4.773031 6.223963 2.746080 2.178328 3.436938 1.096652 3.920287 2.178126 3.442797 10.648481 9.809918 9.939281 9.374352 10.552406 12.076687 12.752821 13.559854 13.435201 12.055511 12.713219 13.609943 8.556159 6.627183 12.083566 15.276496 2.543429 3.769452 4.342813 0.000000 5.632087 15.484290 16.230990 13.665067 10.541678 8.751842 9.806803 7.473915 12.310611 11.942302 13.816845 14.603294 9.531500 15.063141 15.298021 8.332027 10.060944 7.179765 8.789181 4.718776 3.450363 2.176696 3.919337 1.095702 3.440437 2.179991 12.391404 11.579459 12.620784 12.222110 12.927979 14.018089 14.196209 15.423994 15.951633 14.973803 14.617627 15.873623 10.805215 9.157071 14.840848 16.960291 5.557054 4.806529 2.505381 5.015983 0.000000 5.545050 15.323203 16.770941 13.876699 10.311988 8.546707 9.626418 7.358340 12.586607 11.715751 13.978472 15.072053 9.334405 14.911538 15.600259 8.150113 9.830776 7.042427 8.646062 4.718056 3.450339 3.919056 2.176219 3.440211 1.095718 2.180234 12.839777 12.093020 12.217742 11.786066 12.991181 14.469684 14.978045 15.896753 15.886124 14.526830 14.890559 15.900372 10.557723 9.032398 14.577538 17.506902 4.832309 5.576061 5.015752 2.505840 4.347607 0.000000 6.345522 16.510081 17.516513 14.823375 11.392439 9.499669 10.725424 8.351168 13.468373 12.833280 14.976131 15.886512 10.406674 16.081505 16.474217 9.150905 10.841184 8.005514 9.703396 5.449321 3.940942 3.442751 3.442689 2.181195 2.181626 1.095747 13.605786 12.858682 13.405322 13.032733 14.031162 15.327496 15.620585 16.732069 17.017751 15.833870 15.746668 16.924133 11.548738 10.084891 15.807457 18.272310 5.969972 5.968087 4.347878 4.348325 2.513275 2.513359 0.000000 0.5001303 0.0524761 0.0495232 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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107567 LenC2= 15215 LenP2D= 45811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.16D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 282 282 283 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1519.98964889575 -1520.04255225705 -0.052903361295 -1520.31210339664 -0.269551139590 -1520.31547880957 -0.003375412934 -1520.36905788352 -0.053579073954 -1520.37403594612 -0.004978062594 -1520.37447318591 -0.000437239791 -1520.37453549395 -0.000062308040 -1520.37454150765 -0.000006013707 -1520.37462055563 -0.000079047977 -1520.37462572890 -0.000005173273 -1520.37462353954 0.000002189365 -1520.37462623947 -0.000002699934 -1520.37462625527 -0.000000015800 -1520.37462625652 -0.000000001251 -1520.37462625665 -0.000000000130 -1520.37462625667 -0.000000000020 -1520.37462626 17 1.514614199477e+03 -8.165268318114e+03 2.828183646609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96786305e-01 -3.63385896e-02 -1.43055411e-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 16 8 8 7 7 7 7 7 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 0.010189242 0.030828961 -0.013797167 -0.006040541 -0.025056247 0.013248139 -0.013270059 0.025016727 0.006922709 0.008963252 0.008063058 0.021915160 0.008105996 0.006890844 -0.006568345 0.007865873 0.005773672 -0.001150115 -0.012170015 0.007592895 -0.005856017 -0.013176287 -0.017568652 0.006962338 -0.010687248 -0.000858878 -0.004283547 0.002333968 -0.005752210 -0.005182454 -0.001092669 -0.000010721 -0.014244331 0.000283946 -0.004451836 -0.014008554 0.016481085 -0.002009571 0.002668469 0.000177588 0.002170297 0.004589480 0.004177385 0.000622334 0.003029822 -0.026887190 0.001213250 -0.003644922 -0.004716060 -0.022076591 0.008683292 -0.014242005 0.000565457 -0.001918557 0.011813614 0.000272238 0.001267416 -0.001243590 -0.027143442 0.013090353 0.002415135 -0.008125910 0.004223085 -0.002774544 0.001205236 0.003771624 -0.001942443 -0.002470846 -0.003722662 0.004125185 0.006244956 0.008251315 0.006107607 -0.002203517 -0.009026857 0.009593398 0.003193769 -0.000458656 -0.001181801 -0.004209902 -0.000036160 0.000226532 -0.002724224 -0.000363407 0.003490617 -0.002287008 0.003479235 0.003544105 0.009474921 0.005497289 -0.004881204 0.002127374 -0.002426491 -0.002690276 0.001949661 0.001160347 0.002063861 0.001647221 -0.001071840 0.001769118 -0.000194258 -0.003631587 0.000996698 0.005491732 -0.002843668 -0.000082496 0.007749571 -0.003919966 0.003181311 -0.005919782 -0.000643340 0.004519957 -0.005981127 -0.003660104 -0.001400649 0.003201965 -0.001924799 0.000520111 0.005410014 -0.002514725 0.009209765 -0.002233013 -0.002354843 -0.007664952 -0.005906671 0.005054172 0.000138848 0.005596270 -0.001196325 0.000445194 0.004410962 -0.003617423 -0.003460690 0.000404469 0.003593115 -0.002701776 -0.002787124 -0.003067055 0.001923505 0.002380776 0.003488905 0.002758713 -0.001059755 -0.003588636 0.004884888 0.001532653 -0.000173716 0.030828961 0.008058479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1520.39360810266 -1520.39365579036 -0.000047687698 -1520.39365579836 -0.000000008002 -1520.39365597521 -0.000000176854 -1520.39365599781 -0.000000022600 -1520.39365600305 -0.000000005242 -1520.39365600312 -0.000000000070 -1520.39365600319 -0.000000000061 -1520.39365600 8 1.513988167210e+03 -8.070670319676e+03 2.781172400105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.100340 -18.767383 -18.765134 -14.080636 -14.022233 -14.013974 -14.013331 -14.010251 -9.988303 -9.987518 -9.982475 -9.975301 -9.961071 -9.953109 -9.950551 -9.948429 -9.945071 -9.935527 -9.932686 -9.932489 -9.923535 -9.910478 -9.910278 -9.910100 -9.909953 -9.909765 -7.701189 -5.724278 -5.718808 -5.711337 -0.969885 -0.933252 -0.930993 -0.911214 -0.860113 -0.849414 -0.822350 -0.784181 -0.741039 -0.718920 -0.711837 -0.695365 -0.678950 -0.677885 -0.654236 -0.624874 -0.604214 -0.599321 -0.592925 -0.578044 -0.550128 -0.536114 -0.532873 -0.523960 -0.507529 -0.488666 -0.465094 -0.463768 -0.461285 -0.457243 -0.452672 -0.443510 -0.430481 -0.423097 -0.420182 -0.412764 -0.403565 -0.399089 -0.391265 -0.388909 -0.387230 -0.382208 -0.377464 -0.369616 -0.365919 -0.359271 -0.355115 -0.348445 -0.338770 -0.333276 -0.328391 -0.326558 -0.314866 -0.307462 -0.301815 -0.297197 -0.282933 -0.279216 -0.272669 -0.252554 -0.248611 -0.240380 -0.230664 -0.230007 -0.225589 -0.225279 -0.211315 -0.203624 -0.180606 -0.085020 -0.054867 -0.053692 -0.040762 -0.021282 -0.000024 0.020598 0.030789 0.039214 0.058473 0.063003 0.077409 0.079220 0.083843 0.087265 0.092165 0.094409 0.096662 0.102986 0.107402 0.115280 0.120877 0.122799 0.129440 0.132111 0.135635 0.135717 0.135977 0.146979 0.148841 0.149907 0.152023 0.156139 0.157975 0.161881 0.165783 0.174679 0.184643 0.186798 0.190838 0.199683 0.201955 0.206216 0.210735 0.212640 0.219705 0.227235 0.231651 0.241543 0.244033 0.247433 0.254618 0.258293 0.263200 0.264295 0.269744 0.274749 0.282544 0.288871 0.292457 0.293138 0.296797 0.303202 0.306357 0.309795 0.312188 0.317914 0.323514 0.327798 0.332839 0.334519 0.339816 0.345806 0.350343 0.357492 0.359233 0.363757 0.368286 0.373067 0.381294 0.386351 0.393980 0.395426 0.397761 0.402097 0.404054 0.411007 0.413654 0.422297 0.427940 0.431137 0.433152 0.440194 0.444012 0.462219 0.466898 0.472289 0.474179 0.487415 0.496760 0.499298 0.514121 0.526586 0.533682 0.549875 0.568179 0.570754 0.585172 0.593750 0.603015 0.605808 0.616018 0.622538 0.625097 0.635702 0.636306 0.648318 0.661998 0.664701 0.668981 0.682076 0.700924 0.709272 0.723522 0.729453 0.732987 0.741726 0.760186 0.770401 0.787740 0.812816 0.820037 0.825089 0.842634 0.849735 0.858460 0.858655 0.876476 0.886229 0.901625 0.908863 0.911117 0.911701 0.915472 0.935747 0.944259 0.952595 0.958954 0.968815 0.989001 1.018663 1.024321 1.027306 1.041927 1.045947 1.060614 1.064564 1.084396 1.093157 1.097896 1.101481 1.108682 1.120595 1.125545 1.146152 1.152708 1.174207 1.175318 1.189233 1.216172 1.224750 1.241940 1.275540 1.296002 1.330265 1.336028 1.360078 1.411075 1.432024 1.450250 1.480338 1.494214 1.530366 1.619335 1.639458 5.125962 5.149966 5.264535 7.458626 22.320396 22.352211 22.440537 22.462936 22.485521 22.495470 22.507051 22.521510 22.547764 22.577532 22.588238 22.611844 22.618450 22.625933 22.660067 22.665115 22.712670 22.771613 31.463314 31.508403 31.517664 31.521799 31.544863 41.463925 41.473513 191.716132 121.095967 29.119201 29.119215 22.044632 22.046099 22.045727 22.047026 22.049679 15.952634 15.954987 15.955177 15.956115 15.957548 15.951404 15.959710 15.959693 15.958136 15.957987 15.957786 15.956053 15.955648 15.956349 15.954306 15.956393 15.955896 15.955507 18.392990 17.453025 17.461681 17.472251 1.786049 2.539115 2.540908 1.851554 1.787923 1.972987 2.090956 1.498288 1.871933 1.702084 1.612387 1.565482 1.867513 1.611733 1.700505 1.665764 1.719085 1.696554 1.719174 1.559223 1.433122 1.567416 1.484758 1.629917 1.447706 1.594023 1.314966 1.207774 1.177156 1.299602 1.427735 1.443979 1.177744 1.490602 1.221701 1.380004 1.432688 1.319097 1.326025 1.386184 1.427300 1.437563 1.195533 1.307485 1.415947 1.266691 1.305140 1.315026 1.316859 1.375838 1.363949 1.198966 1.393604 1.464427 1.365117 1.748166 1.908154 1.964765 1.984421 1.546494 1.663707 1.886299 2.201209 1.178441 2.233469 1.383410 1.898905 1.809986 1.756978 1.761506 1.850998 1.642119 1.396760 1.955959 1.858614 1.634162 1.416266 2.403121 1.341279 1.191627 1.265774 1.951738 1.350167 1.383096 1.479474 1.545382 1.245727 1.513664 1.540494 1.497223 1.265580 1.582109 1.173713 1.371015 1.350665 1.738347 1.692873 1.471913 1.703172 1.300417 1.337356 1.440175 1.489790 1.284709 1.368065 1.496504 1.424211 1.778325 1.558932 1.601767 1.566594 1.550275 1.461304 0.800237 1.432141 1.542780 1.309797 1.591415 1.622613 1.485478 1.561635 1.262827 1.387517 1.342048 1.633626 1.466908 1.494450 1.562949 1.488174 1.472172 1.546002 1.324506 1.592798 1.509039 1.514402 1.961026 1.882028 1.271449 1.559724 1.697520 1.588983 1.690668 1.881203 1.843616 1.927121 1.977703 1.705567 2.090695 2.442661 2.115890 1.966431 1.868388 2.068928 2.116511 1.998775 2.140427 2.266771 2.195755 2.054230 2.184749 2.154835 1.951391 2.497498 2.412377 2.073594 2.228043 2.302461 2.238937 1.851411 2.177531 2.071162 2.319628 2.878031 2.098951 2.640953 2.517914 2.653446 2.501560 2.218565 2.258281 2.352757 2.265249 2.092153 2.672601 2.592135 2.262834 2.289632 2.196550 2.059079 2.257976 2.227696 2.374504 2.831230 2.413016 2.558266 2.501383 2.516775 2.461175 2.543223 2.656520 2.892817 2.677975 2.926555 2.722248 2.965790 2.656841 2.689150 2.644018 2.791186 2.881170 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 0.74110 1.22725 0.97903 1.00652 1.09097 0.86409 1.78897 1.79857 1.80641 0.21226 0.21081 0.20971 0.57925 0.70185 0.80010 0.30308 0.59280 0.80634 1.13237 0.85949 0.94822 0.90558 1.11931 1.01126 1.30131 0.36130 0.28201 0.51459 1.13237 0.85949 0.94834 0.90561 1.03662 1.12010 1.27498 0.25871 0.41416 0.48418 1.15927 0.83110 0.81624 0.73595 0.91914 0.90009 1.22154 0.06547 0.04016 0.42073 1.15922 0.83098 0.83134 0.70171 0.98545 1.00837 1.09061 0.08878 0.11211 0.33910 1.15986 0.83021 0.89319 0.77566 1.01274 0.99058 0.89035 0.07108 0.18469 0.24176 1.15975 0.83031 0.88723 0.73762 1.09934 0.94392 0.88549 0.20054 0.06109 0.22374 1.15971 0.83036 0.88015 0.75188 1.06469 0.96322 0.91137 0.11282 0.05437 0.27191 1.17434 0.81422 0.73520 0.63425 0.81745 0.92294 0.88969 0.05398 0.20657 0.13708 1.17434 0.81416 0.73836 0.64644 0.74021 0.96964 0.92501 0.06517 0.19694 0.12276 1.17435 0.81420 0.73561 0.63338 0.93074 0.78856 0.91241 0.15646 0.06352 0.18855 1.17436 0.81421 0.73691 0.62423 0.85697 0.88215 0.89039 0.14776 0.10214 0.15912 1.17428 0.81406 0.76798 0.26700 0.87989 0.87516 0.84060 0.08065 0.02163 0.15444 1.17446 0.81421 0.74845 0.59241 0.94371 0.72470 0.90312 0.18960 0.06713 0.15718 1.17445 0.81421 0.74828 0.59321 0.84608 0.84236 0.88356 0.17065 0.12533 0.11936 1.17425 0.81393 0.75719 0.36448 0.91566 0.85590 0.85398 -0.12559 0.11260 0.17006 1.17442 0.81418 0.78053 0.43615 0.86579 0.86329 0.83601 0.10736 0.14195 0.19946 1.17442 0.81395 0.74834 0.69413 0.89734 0.86284 0.79614 0.05239 0.09330 0.21958 1.17446 0.81421 0.78215 0.47451 0.83514 0.92439 0.79863 0.21303 0.16733 0.20229 1.17434 0.81408 0.71931 0.86060 0.85494 0.85269 0.93612 0.08488 0.18558 0.31663 1.17439 0.81401 0.75241 0.40007 0.88043 0.80715 0.89640 -0.16238 0.11220 -0.14991 1.17441 0.81406 0.75434 0.54872 0.91411 0.79010 0.90116 0.08570 0.20683 0.19300 1.17441 0.81405 0.75408 0.55121 0.91172 0.79712 0.89670 0.06313 0.24428 0.16400 1.17442 0.81415 0.75634 0.51687 0.90774 0.79390 0.90103 0.02341 0.22388 0.10892 1.17442 0.81415 0.75647 0.51659 0.91009 0.78911 0.90354 0.03647 0.19142 0.12836 1.17443 0.81417 0.75634 0.53225 0.92856 0.78803 0.88298 0.15030 0.19207 0.01631 0.51655 0.25734 0.51254 0.24569 0.51223 0.25222 0.51059 0.24071 0.51465 0.25855 0.51169 0.25916 0.51163 0.26176 0.51635 0.27509 0.51807 0.27125 0.51355 0.28769 0.51850 0.26981 0.51322 0.28405 0.51153 0.21723 0.51540 0.23778 0.49040 0.17192 0.49076 0.17288 0.50674 0.19966 0.50834 0.20283 0.51562 0.24750 0.51541 0.24609 0.51585 0.25620 0.51583 0.25637 0.51571 0.25417 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 S O O N N N N N 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 0.280875 -0.435442 -0.434556 -0.109677 -0.147673 -0.050126 -0.029039 -0.000469 -0.385729 -0.393021 -0.397770 -0.388236 0.124330 -0.314962 -0.317494 0.107545 -0.219131 -0.352426 -0.386135 -0.799174 0.475243 -0.382438 -0.370696 -0.220652 -0.220628 -0.235437 0.226112 0.241765 0.235557 0.248694 0.226799 0.229149 0.226615 0.208552 0.210679 0.198760 0.211693 0.202734 0.271246 0.246818 0.337681 0.336361 0.293606 0.288829 0.236889 0.238506 0.227952 0.227799 0.230124 0.00000 -3.54616169e-01 -4.58693956e-01 -6.32992009e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9013 -1.1659 -0.0161 1.4738 -148.7387 -177.5243 -156.7180 -5.5973 5.7532 4.4088 12.2549 -16.5306 4.2757 -5.5973 5.7532 4.4088 201.6328 -96.6001 10.8504 88.7837 40.7863 -2.7140 13.4179 -8.1873 -8.6499 21.3241 -22268.6167 -2277.1153 -805.9106 195.1536 -225.6427 610.2262 99.0354 12.8038 141.5607 -5578.3097 -4037.5831 -483.5180 373.6978 76.6622 93.8607 0 -1520.393656 9.707E-9 2.112E-5 9.1112393,-12.2900981,3.1788588,-4.1614398,4.2773812,3.2778434 C01 [X(C18H23N5O2S1)] -0.3546162 -0.458694 -0.0063299 @ 0.000018024 -0.000018554 0.000016224 -0.000037297 0.000016519 -0.000008476 0.000026384 0.000027933 -0.000020364 0.000000428 -0.000011898 0.000014165 -0.000010542 0.000003589 0.000037556 0.000013642 0.000013784 0.000029166 0.000012042 -0.000032119 0.000002648 0.000005552 -0.000066185 0.000028851 0.000025494 0.000006302 -0.000002353 -0.000007940 -0.000008527 -0.000020595 0.000029317 0.000040629 -0.000021477 -0.000010927 -0.000028933 0.000000310 0.000054948 0.000044442 -0.000001385 -0.000042922 -0.000044921 0.000026877 -0.000032131 0.000031553 0.000021406 -0.000071501 -0.000038944 -0.000008258 0.000010461 -0.000006228 -0.000051809 0.000020959 0.000064614 -0.000034555 -0.000062112 0.000023012 -0.000004632 -0.000056707 0.000019926 -0.000021609 0.000038954 -0.000014514 0.000015843 -0.000006051 -0.000008637 -0.000004448 -0.000004323 0.000007344 0.000001761 0.000007112 -0.000000346 -0.000000433 0.000003729 -0.000000027 -0.000001656 -0.000004231 -0.000002421 0.000001172 -0.000008378 -0.000010478 -0.000003441 -0.000013073 -0.000010610 0.000006623 0.000016208 0.000011249 0.000011577 0.000000761 0.000012330 -0.000002425 -0.000014722 -0.000008268 0.000008963 0.000006543 -0.000000738 0.000009244 0.000010263 0.000003832 0.000001880 0.000013287 0.000005318 -0.000010915 0.000001875 0.000005267 -0.000010387 0.000014188 0.000020280 -0.000010977 0.000009574 -0.000008350 -0.000000748 0.000008470 -0.000011148 -0.000004930 -0.000014077 -0.000004357 0.000002704 0.000014357 -0.000004713 -0.000001156 0.000037333 -0.000024314 0.000005527 -0.000026729 -0.000021494 0.000012695 0.000017026 0.000007622 -0.000001332 0.000008344 0.000019892 -0.000005656 -0.000002660 0.000000471 0.000001821 -0.000002093 -0.000002100 -0.000003067 0.000000232 0.000000085 0.000001579 0.000000205 0.000000177 -0.000001089 0.000002704 0.000002655 -0.000000417 350.28989999999976 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255370 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H23N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.28989999999976 0 1 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23569.inp" -scrdir="/scratch/" chk=000255370-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 000255370 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 32 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000045 0.082832 0.024675 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2255.1161324292 314 728 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.28989999999976 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.516697 0.000000 11.300813 6.580452 0.000000 8.520081 3.803207 3.802060 0.000000 5.056122 6.411582 6.632069 3.782404 0.000000 3.353439 8.657204 8.307999 5.945116 2.302797 0.000000 4.675280 5.851645 8.121489 4.566730 2.476807 3.648224 0.000000 2.760995 8.159984 10.230978 6.887569 4.086755 3.773053 2.453187 0.000000 7.160514 4.913963 4.485648 1.474977 2.512787 4.538214 3.648740 5.776445 0.000000 6.493844 5.241689 5.491520 2.483409 1.472749 3.728307 3.074002 5.201491 1.552378 0.000000 8.783429 2.497802 4.936390 1.482973 4.402335 6.623109 4.374901 6.753901 2.488778 3.217766 0.000000 9.617568 4.501831 2.500270 1.480518 4.952785 6.936590 5.920573 8.142443 2.495614 3.726783 2.502316 0.000000 4.107574 6.599674 7.737415 4.547149 1.395937 2.332931 1.362701 2.711596 3.335381 2.542447 4.790765 5.809652 0.000000 9.900505 1.470441 5.319899 2.504313 5.389283 7.684061 5.362953 7.791680 3.724639 4.074391 1.544006 3.261464 5.837325 0.000000 10.181362 5.532250 1.470361 2.501091 5.342085 7.186353 6.810105 8.997829 3.232751 4.105243 3.749056 1.544530 6.453398 4.158825 0.000000 2.809569 8.030275 8.669781 5.794991 2.253547 1.406481 2.496629 2.403709 4.453592 3.684504 6.167728 6.944151 1.431890 7.251033 7.467451 0.000000 4.639496 7.760246 7.081489 4.835923 1.403939 1.346389 3.569669 4.502051 3.484632 2.597711 5.669062 5.792441 2.236498 6.660577 5.923800 2.170468 0.000000 1.806484 8.711887 9.920249 6.877425 3.574274 2.599130 2.868982 1.366701 5.595149 4.922433 7.034631 8.059890 2.417065 8.124544 8.725115 1.421041 3.580003 0.000000 4.035314 6.812684 9.397123 5.854849 3.612095 4.107449 1.364740 1.371311 4.924684 4.412731 5.543306 7.169066 2.259426 6.520126 8.122577 2.726992 4.434568 2.361150 0.000000 1.924612 11.068362 12.668164 9.605678 6.428506 5.111376 5.330922 2.912630 8.355183 7.762502 9.604891 10.767041 5.230089 10.688474 11.519028 4.229890 6.301706 2.854531 4.259561 0.000000 2.803190 12.573797 13.963000 11.025640 7.734722 6.154754 6.814550 4.415063 9.731797 9.120142 11.082931 12.153275 6.617253 12.175375 12.847931 5.490229 7.433272 4.203553 5.765376 1.508397 0.000000 3.636989 13.402914 14.477240 11.707497 8.552251 6.900692 7.691241 5.324336 10.383218 9.938247 11.803263 12.732679 7.470582 12.996154 13.456146 6.321394 8.191204 5.087637 6.653608 2.543472 1.418997 0.000000 3.561661 13.298805 14.819576 11.847027 8.393908 6.755228 7.562503 5.233497 10.568027 9.786017 11.910146 13.036528 7.329873 12.897917 13.650263 6.187216 8.033163 4.979110 6.547753 2.543211 1.419534 2.443443 0.000000 4.829176 14.803772 15.753335 13.066448 9.833639 8.054239 9.067553 6.695891 11.720199 11.245911 13.196944 14.075526 8.798442 14.385530 14.753415 7.592817 9.375632 6.403087 8.036210 3.843301 2.460381 1.412715 2.823639 0.000000 4.771904 14.708837 16.068118 13.191038 9.695340 7.929052 8.957822 6.623174 11.883696 11.110717 13.292053 14.350562 8.678430 14.296064 14.930131 7.480608 9.236950 6.316393 7.948067 3.842540 2.460157 2.823342 1.412088 2.446230 0.000000 5.304045 15.415362 16.510355 13.759060 10.354197 8.518059 9.635458 7.256204 12.416414 11.785665 13.890782 14.837383 9.340189 14.993466 15.450046 8.106360 9.853272 6.932584 8.608193 4.353579 2.845196 2.449294 2.449410 1.414239 1.414772 0.000000 7.351239 5.846421 3.971557 2.116640 2.876261 4.525569 4.448453 6.336151 1.105292 2.184787 3.396615 2.523183 3.873125 4.583994 2.906775 4.732679 3.428187 5.955602 5.660909 8.700417 9.999182 10.561678 10.859004 11.855101 12.120302 12.582436 0.000000 6.644187 5.045894 5.247611 2.157981 2.637069 4.445411 3.110121 5.101473 1.114036 2.180286 2.647837 3.108544 3.003277 4.100412 4.125517 4.104805 3.662858 5.055790 4.244049 7.683667 9.082118 9.664670 10.012368 11.026427 11.332064 11.797554 1.783530 0.000000 7.105612 5.691077 5.183207 2.837262 2.112998 4.064454 4.070765 6.083970 2.195270 1.103119 3.804852 3.852004 3.390574 4.392194 3.802917 4.332517 2.777055 5.661086 5.384582 8.508594 9.803075 10.647827 10.380776 11.909203 11.670021 12.382618 2.460104 3.090264 0.000000 6.759039 4.493084 6.041234 2.631480 2.087504 4.344604 2.780125 5.105072 2.179958 1.103534 2.863295 4.060366 2.694331 3.480136 4.596698 4.015144 3.380508 5.074793 4.123663 7.828188 9.238871 10.145655 9.851897 11.476253 11.216377 11.968075 3.083075 2.610631 1.786325 0.000000 7.903673 2.799468 5.854257 2.116924 3.834468 6.001489 3.364902 5.741699 2.498446 2.889841 1.108522 3.399558 3.963399 2.175980 4.591499 5.371058 5.193260 6.122681 4.489105 8.624374 10.115586 10.878906 10.921534 12.276715 12.313881 12.940794 3.566052 2.378895 3.700000 2.335843 0.000000 9.244773 2.663054 5.074994 2.164535 5.171434 7.277453 4.913850 7.151918 3.101791 4.117599 1.113900 2.666015 5.429333 2.172621 4.128873 6.757786 6.404444 7.519289 5.944164 9.958791 11.436353 12.058964 12.355503 13.461838 13.727748 14.242709 3.868836 2.981729 4.769809 3.861847 1.780804 0.000000 9.459066 5.239305 2.668414 2.168251 5.137733 6.904786 6.061016 8.099676 2.682391 4.142306 3.099282 1.114430 5.907028 4.137105 2.174751 6.923991 5.865553 7.984859 7.217446 10.598260 11.948775 12.412076 12.918620 13.741153 14.200171 14.585204 2.451539 3.008023 4.396881 4.624232 3.856329 2.971204 0.000000 10.481985 3.975397 2.798844 2.109674 5.847859 7.918195 6.527307 8.813068 3.396236 4.560650 2.517416 1.107567 6.600944 2.923186 2.172765 7.817104 6.792106 8.863070 7.740449 11.521507 12.942323 13.531405 13.835928 14.895828 15.172598 15.670579 3.591865 3.875367 4.716888 4.683149 3.583954 2.423741 1.781985 0.000000 10.781591 2.044407 4.694172 2.756931 6.098854 8.387275 6.336594 8.772849 4.174997 4.698568 2.192060 3.002386 6.696350 1.103129 3.720821 8.079616 7.277785 9.031100 7.529956 11.650327 13.128171 13.913153 13.871370 15.299861 15.261142 15.933568 4.842561 4.674579 4.844730 4.278533 3.098287 2.558383 3.951072 2.396512 0.000000 9.643428 2.147435 5.620840 2.774601 5.042499 7.331113 5.196422 7.629686 3.789707 3.716518 2.184396 3.735036 5.570870 1.110031 4.327736 6.962153 6.277503 7.888864 6.398359 10.499098 11.964414 12.873170 12.582450 14.239313 13.976046 14.754034 4.660361 4.325526 3.872132 3.001654 2.500488 3.093431 4.702502 3.619966 1.792846 0.000000 9.495062 6.210738 2.042728 2.758142 4.742762 6.384468 6.521645 8.568295 2.968337 3.675015 4.195124 2.191559 5.959508 4.783224 1.103169 6.827365 5.113121 8.145063 7.825154 10.946312 12.217594 12.815071 12.990981 14.074200 14.233986 14.743994 2.368201 3.927225 3.245493 4.382278 4.840471 4.688912 2.558368 3.095075 4.537160 4.793911 0.000000 10.591939 5.213138 2.148849 2.762886 5.595207 7.555125 7.031738 9.318273 3.689223 4.237764 3.820494 2.182740 6.730511 3.821656 1.109712 7.814136 6.245328 9.085361 8.380395 11.915293 13.264461 13.967462 13.985038 15.270099 15.285447 15.892665 3.588995 4.671455 3.782744 4.542100 4.675766 4.367867 3.093738 2.495505 3.290780 3.807542 1.793331 0.000000 5.508386 8.150287 6.652906 4.969273 2.183056 2.158496 4.565850 5.586099 3.716685 2.914760 6.015075 5.734469 3.274387 6.925110 5.585730 3.228932 1.088561 4.616738 5.504502 7.259564 8.307827 9.024200 8.858603 10.148348 10.000437 10.599498 3.404204 4.137837 2.698003 3.831427 5.716043 6.780298 5.832522 6.782139 7.406524 6.504270 4.655762 5.894902 0.000000 4.855503 6.627161 9.922525 6.262338 4.540273 5.200397 2.096727 2.094949 5.528690 5.131621 5.696427 7.577072 3.257169 6.574567 8.653128 3.820016 5.475505 3.326863 1.093653 4.697677 6.178995 7.044893 6.954153 8.418666 8.342235 8.995964 6.361182 4.791031 6.135251 4.676132 4.607693 5.987680 7.645814 8.015438 7.622124 6.530973 8.475571 8.874769 6.529927 0.000000 9.934872 0.990451 7.266616 4.105136 6.141449 8.313840 5.263422 7.479847 4.977484 5.127228 2.721394 5.040312 6.147459 2.024364 6.119756 7.564846 7.528595 8.130093 6.116016 10.371792 11.875276 12.740238 12.568552 14.135395 13.980056 14.713699 6.001648 4.981651 5.688887 4.257648 2.611628 2.970413 5.717103 4.671253 2.878666 2.411926 6.674755 5.840137 8.030440 5.842654 0.000000 12.030945 6.344434 0.990287 4.111923 7.307833 9.105119 8.603167 10.792870 5.037132 6.079898 5.013876 2.737697 8.350495 5.207922 2.025566 9.370544 7.876571 10.582251 9.874318 13.320973 14.653543 15.178996 15.524342 16.480007 16.798251 17.251531 4.681046 5.745544 5.825003 6.494026 6.028490 5.037113 2.994973 2.626529 4.425536 5.615772 2.877384 2.406406 7.509368 10.312005 7.123412 0.000000 2.464188 10.657833 12.755114 9.506224 6.365007 5.297836 5.042905 2.662549 8.341986 7.628297 9.393885 10.759241 5.108014 10.358453 11.529643 4.283140 6.390893 2.909384 3.899908 1.100138 2.191711 3.426382 2.740540 4.611775 4.126686 4.893920 8.805493 7.710833 8.375351 7.548283 8.363022 9.801741 10.694061 11.462333 11.364749 10.111035 11.008175 11.833713 7.386885 4.219160 9.903778 13.368254 0.000000 2.470224 10.750591 12.413709 9.344513 6.464785 5.359072 5.165690 2.784138 8.128144 7.725558 9.275458 10.451529 5.212960 10.432192 11.313330 4.365346 6.467492 2.993963 4.029594 1.100054 2.189541 2.714300 3.443861 4.109242 4.623752 4.891931 8.485023 7.343395 8.565141 7.793719 8.307766 9.514064 10.206387 11.162139 11.382429 10.355822 10.800945 11.772389 7.458473 4.353052 10.066496 13.029558 1.787707 0.000000 3.716786 13.026542 13.964041 11.269960 8.326444 6.780951 7.434209 5.159978 9.956154 9.668213 11.362520 12.222583 7.247707 12.626340 13.003815 6.167506 8.018791 4.973771 6.421504 2.747590 2.178399 1.096699 3.437394 2.178092 3.920039 3.442285 10.104608 9.170703 10.430846 9.916998 10.475104 11.532899 11.826458 13.003632 13.513057 12.590475 12.393466 13.579366 8.860102 6.796271 12.400036 14.648251 3.740541 2.495849 0.000000 3.583090 12.834387 14.586822 11.524784 8.033342 6.513646 7.194334 4.990851 10.294485 9.386615 11.557769 12.777771 6.986169 12.444759 13.357033 5.919081 7.727668 4.773030 6.223963 2.746080 2.178328 3.436938 1.096652 3.920287 2.178126 3.442797 10.648480 9.809918 9.939281 9.374352 10.552406 12.076687 12.752821 13.559854 13.435201 12.055511 12.713219 13.609943 8.556158 6.627182 12.083566 15.276496 2.543428 3.769453 4.342813 0.000000 5.632087 15.484290 16.230990 13.665067 10.541679 8.751842 9.806803 7.473916 12.310611 11.942302 13.816845 14.603294 9.531501 15.063141 15.298021 8.332027 10.060944 7.179765 8.789181 4.718776 3.450364 2.176696 3.919337 1.095703 3.440437 2.179990 12.391403 11.579459 12.620785 12.222110 12.927980 14.018089 14.196209 15.423994 15.951634 14.973803 14.617627 15.873623 10.805215 9.157072 14.840849 16.960292 5.557054 4.806530 2.505382 5.015984 0.000000 5.545051 15.323202 16.770941 13.876699 10.311988 8.546707 9.626419 7.358341 12.586607 11.715751 13.978473 15.072053 9.334406 14.911539 15.600259 8.150113 9.830777 7.042427 8.646063 4.718057 3.450340 3.919056 2.176220 3.440211 1.095718 2.180235 12.839777 12.093020 12.217743 11.786066 12.991182 14.469684 14.978045 15.896754 15.886125 14.526831 14.890559 15.900373 10.557723 9.032398 14.577539 17.506903 4.832309 5.576062 5.015753 2.505840 4.347608 0.000000 6.345522 16.510081 17.516513 14.823374 11.392439 9.499669 10.725424 8.351169 13.468373 12.833280 14.976131 15.886512 10.406674 16.081505 16.474216 9.150905 10.841184 8.005514 9.703396 5.449321 3.940942 3.442751 3.442689 2.181194 2.181627 1.095747 13.605785 12.858682 13.405323 13.032733 14.031162 15.327496 15.620584 16.732069 17.017751 15.833870 15.746668 16.924133 11.548738 10.084891 15.807457 18.272310 5.969971 5.968087 4.347878 4.348325 2.513274 2.513359 0.000000 C18H23N5O2S 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 0 350.28989999999976 AuxInfo=1/0/N:26,24,25,22,23,9,10,11,12,14,15,20,19,17,21,16,13,18,7,8,6,4,5,2,3,1/E:(2,3)(4,5)(8,9)(10,11)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2/rA:49SOONNN2N2N2CCCCC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s9;s4;s4;s5s7;s2s11;s3s12;s6s13;s5s6;s1s8s16;s7s8;s1;s20;s21;s21;s22;s23;s24s25;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s17;s19;s2;s3;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5001303 0.0524761 0.0495232 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= 21321 NPrTT= 107567 LenC2= 15215 LenP2D= 45811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.16D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 283 284 285 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1520.02188989033 -1520.06159078851 -0.039700898183 -1520.33721615329 -0.275625364778 -1520.34299027457 -0.005774121277 -1520.38906629877 -0.046076024201 -1520.39303833425 -0.003972035483 -1520.39345876516 -0.000420430905 -1520.39351602482 -0.000057259661 -1520.39352164006 -0.000005615238 -1520.39350932675 0.000012313308 -1520.39351343248 -0.000004105734 -1520.39351194934 0.000001483140 -1520.39351372195 -0.000001772612 -1520.39351373372 -0.000000011769 -1520.39351373460 -0.000000000878 -1520.39351373477 -0.000000000171 -1520.39351373481 -0.000000000035 -1520.39351373 17 1.513988879617e+03 -8.070672194978e+03 2.781173669198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 7.41D+02 1.67D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 2.70D+02 3.75D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.02D+00 9.07D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 6.90D-04 2.65D-03. 104 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.32D-07 4.50D-05. 15 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.21D-11 2.54D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.99D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.743 4.512 217.670 -11.169 6.497 179.717 645.925 29.432 431.159 -23.968 24.581 335.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6080.900S 2018-02-13T11:40:29.000+01:00 -88.10033 -18.76737 -18.76513 -14.08063 -14.02222 -14.01397 -14.01333 -14.01018 -9.98829 -9.98752 -9.98247 -9.97530 -9.96106 -9.95309 -9.95054 -9.94842 -9.94506 -9.93551 -9.93268 -9.93249 -9.92354 -9.91048 -9.91028 -9.91010 -9.90995 -9.90977 -7.70118 -5.72427 -5.71880 -5.71133 -0.96988 -0.93324 -0.93099 -0.91121 -0.86009 -0.84940 -0.82234 -0.78418 -0.74103 -0.71891 -0.71183 -0.69536 -0.67895 -0.67789 -0.65423 -0.62487 -0.60421 -0.59931 -0.59292 -0.57804 -0.55013 -0.53611 -0.53287 -0.52396 -0.50752 -0.48866 -0.46509 -0.46376 -0.46128 -0.45723 -0.45266 -0.44350 -0.43047 -0.42309 -0.42018 -0.41276 -0.40356 -0.39908 -0.39126 -0.38890 -0.38722 -0.38220 -0.37747 -0.36961 -0.36592 -0.35927 -0.35511 -0.34844 -0.33876 -0.33327 -0.32838 -0.32656 -0.31486 -0.30747 -0.30182 -0.29720 -0.28293 -0.27921 -0.27266 -0.25254 -0.24861 -0.24037 -0.23066 -0.23001 -0.22558 -0.22528 -0.21131 -0.20361 -0.18056 -0.08501 -0.05486 -0.05370 -0.04076 -0.02127 -0.00002 0.02063 0.03080 0.03922 0.05849 0.06302 0.07742 0.07923 0.08386 0.08728 0.09216 0.09442 0.09666 0.10300 0.10742 0.11529 0.12088 0.12281 0.12944 0.13214 0.13564 0.13572 0.13599 0.14699 0.14886 0.14992 0.15202 0.15615 0.15798 0.16188 0.16579 0.17468 0.18467 0.18680 0.19085 0.19969 0.20196 0.20623 0.21076 0.21264 0.21972 0.22723 0.23166 0.24154 0.24404 0.24743 0.25463 0.25829 0.26321 0.26428 0.26976 0.27478 0.28256 0.28889 0.29246 0.29317 0.29682 0.30320 0.30637 0.30980 0.31221 0.31792 0.32353 0.32782 0.33284 0.33452 0.33985 0.34580 0.35036 0.35749 0.35924 0.36377 0.36827 0.37307 0.38129 0.38641 0.39402 0.39543 0.39775 0.40208 0.40401 0.41103 0.41366 0.42229 0.42795 0.43113 0.43318 0.44023 0.44401 0.46223 0.46692 0.47230 0.47418 0.48742 0.49679 0.49929 0.51413 0.52661 0.53370 0.54991 0.56821 0.57077 0.58518 0.59377 0.60300 0.60580 0.61602 0.62254 0.62509 0.63571 0.63631 0.64833 0.66200 0.66468 0.66902 0.68211 0.70091 0.70930 0.72351 0.72946 0.73302 0.74174 0.76020 0.77040 0.78776 0.81286 0.82007 0.82508 0.84265 0.84977 0.85848 0.85866 0.87648 0.88624 0.90164 0.90887 0.91112 0.91169 0.91549 0.93576 0.94426 0.95260 0.95896 0.96882 0.98901 1.01866 1.02426 1.02730 1.04190 1.04595 1.06061 1.06457 1.08440 1.09315 1.09790 1.10148 1.10867 1.12063 1.12554 1.14617 1.15272 1.17420 1.17532 1.18923 1.21617 1.22476 1.24194 1.27554 1.29600 1.33026 1.33603 1.36008 1.41109 1.43205 1.45025 1.48031 1.49422 1.53041 1.61934 1.63947 5.12597 5.14997 5.26454 7.45865 22.32040 22.35222 22.44054 22.46295 22.48553 22.49548 22.50706 22.52151 22.54777 22.57754 22.58825 22.61184 22.61846 22.62595 22.66007 22.66512 22.71268 22.77161 31.46332 31.50842 31.51772 31.52181 31.54487 41.46394 41.47353 191.71615 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 S O O N N N N N 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 0.281045 -0.435447 -0.434594 -0.109605 -0.147796 -0.050172 -0.029138 -0.000446 -0.385765 -0.392842 -0.397751 -0.388162 0.124533 -0.314823 -0.317362 0.107655 -0.219092 -0.352580 -0.386219 -0.799205 0.475234 -0.382413 -0.370730 -0.220677 -0.220597 -0.235458 0.226105 0.241719 0.235501 0.248647 0.226780 0.229110 0.226555 0.208500 0.210657 0.198676 0.211661 0.202669 0.271211 0.246833 0.337679 0.336343 0.293612 0.288833 0.236891 0.238538 0.227977 0.227772 0.230139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O N N N N N C C C C C C C C C C C C C C C C C C 0.281045 -0.097768 -0.098251 -0.109605 -0.147796 -0.050172 -0.029138 -0.000446 0.082059 0.091305 0.058139 0.046893 0.124533 0.094509 0.096968 0.107655 0.052119 -0.352580 -0.139386 -0.216760 0.475234 -0.145522 -0.132192 0.007300 0.007175 -0.005319 0.00000 3.39092995e-01 4.61780168e-01 -8.78785874e-02 4.19742805e+02 4.51154954e+00 2.17670252e+02 -1.11686737e+01 6.49655398e+00 1.79716602e+02 -13.4172 -7.1974 -6.5069 -1.7310 0.0005 0.0014 0.0016 3.8929 10.2484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.9670 -4.4474 9.9397 21.3504 26.1956 38.2671 44.5054 50.9721 55.8897 71.8376 86.1995 98.4420 118.9572 124.5909 153.9633 182.3423 204.1286 219.3283 237.0364 244.8065 256.7554 274.0764 301.5385 312.0755 321.6887 324.2616 342.2314 359.4286 394.0720 401.7355 410.6102 471.0138 474.0116 520.5745 530.2927 541.4353 551.2457 574.7257 616.5483 627.5811 645.0179 648.6841 659.0750 701.7816 741.9095 775.9002 776.4868 789.5341 797.3160 802.1353 807.6081 818.0419 832.5212 851.7704 860.1296 882.9753 907.0709 919.8648 926.5727 959.6868 960.2390 977.2443 989.9368 997.0049 1014.0500 1023.1220 1026.3507 1034.6669 1047.0629 1059.1962 1068.4093 1073.6937 1094.5995 1100.7717 1105.4443 1121.8440 1143.7492 1164.4172 1173.2672 1187.9616 1194.0413 1216.9312 1219.8262 1244.1057 1245.2474 1252.6596 1277.5040 1282.8673 1284.9705 1289.4882 1298.4651 1303.5144 1308.1376 1321.6244 1325.0677 1349.4144 1359.4514 1365.1086 1365.3293 1374.7859 1384.3876 1384.8699 1391.9789 1392.4810 1434.8716 1439.6698 1443.0206 1461.6099 1465.8350 1470.5462 1478.4220 1484.0081 1485.3344 1487.4642 1516.9508 1541.1133 1593.5712 1613.8890 2914.0354 2917.2564 2925.0780 2972.8913 2978.0821 3009.3200 3019.6713 3028.7148 3039.2245 3053.9151 3075.3514 3077.4978 3096.4214 3122.3715 3124.2647 3129.6524 3137.2513 3148.7737 3165.3825 3168.3739 3227.8325 3563.9429 3566.4594 6.0266 5.2257 5.0950 4.5816 6.2194 6.1410 5.0499 5.1658 4.2826 5.0695 2.0079 2.1607 5.6917 7.1434 5.3016 2.5020 5.1929 3.5251 3.6015 3.8151 4.7434 4.3973 1.3854 1.6014 2.2409 2.4954 2.1056 3.4946 3.9936 2.7994 13.7808 3.7345 3.7140 3.4724 4.5197 5.2703 5.7222 7.3379 6.3295 7.2213 4.8551 4.9612 7.0628 1.6483 5.9021 2.1703 1.2957 5.0361 1.1547 1.1678 4.2506 8.1545 1.6250 1.2510 4.0831 1.5364 7.0857 1.4334 1.4665 4.6297 4.3728 1.3914 6.0463 1.3285 2.5296 2.7551 2.1965 2.2873 2.4606 2.5376 2.2572 1.4847 2.5633 1.8722 2.7587 1.0857 2.1199 2.1649 1.0522 1.1136 2.1674 1.8979 2.2913 1.7056 1.7371 1.9077 1.2616 1.1929 1.3013 5.7327 1.9249 1.8657 1.3827 1.4287 1.2795 1.7484 1.2532 1.2356 5.0825 1.3492 8.7777 1.3317 1.4111 1.5078 2.1908 1.9798 1.1852 1.4319 1.0740 1.1037 1.0926 2.3524 1.0867 1.0878 8.5758 8.8597 6.1043 6.1278 1.0684 1.0665 1.0668 1.0668 1.0659 1.0943 1.0928 1.0596 1.0924 1.0581 1.0996 1.0996 1.1063 1.0851 1.0895 1.1068 1.0920 1.0965 1.1017 1.0921 1.0984 1.0663 1.0663 0.0002 0.0001 0.0003 0.0012 0.0025 0.0053 0.0059 0.0079 0.0079 0.0154 0.0088 0.0123 0.0475 0.0653 0.0740 0.0490 0.1275 0.0999 0.1192 0.1347 0.1842 0.1946 0.0742 0.0919 0.1366 0.1546 0.1453 0.2660 0.3654 0.2662 1.3689 0.4881 0.4917 0.5544 0.7488 0.9103 1.0245 1.4281 1.4176 1.6757 1.1901 1.2300 1.8076 0.4783 1.9141 0.7698 0.4603 1.8496 0.4325 0.4427 1.6334 3.2151 0.6636 0.5347 1.7798 0.7057 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