Gaussian 09 GINC-KIMIK2105 CBGUSER 000151090 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2883999999998 0 1 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27215.inp" -scrdir="/scratch/" chk=000151090.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151090 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 15 5 6 7 9 10 38 11 12 13 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 14 16 15 17 18 19 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.7817 1.7817 1.4616 1.4687 1.4685 1.4646 1.4646 1.0194 1.4688 1.418 1.4178 1.5318 1.0982 1.0967 1.5307 1.0983 1.0968 1.5307 1.0938 1.0984 1.5282 1.096 1.0957 1.0976 1.0955 1.0956 1.0977 1.0965 1.0892 1.4089 1.4121 1.409 1.4121 1.4062 1.4063 1.3976 1.0845 1.3977 1.0861 1.3909 1.0882 1.3909 1.0882 1.3865 1.0862 1.3865 1.0862 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 6 9 9 10 11 11 12 2 2 2 8 8 24 2 2 2 9 9 26 2 2 2 10 10 28 5 5 5 11 11 30 3 3 3 6 6 32 3 3 3 7 7 34 4 4 4 8 8 36 4 4 14 4 4 15 1 1 12 1 1 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 6 7 7 10 38 38 12 13 13 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 14 16 16 15 17 17 12 18 18 13 19 19 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 101.8234 110.8183 110.827 110.5961 110.0582 109.5253 109.5325 117.4123 117.4153 125.0941 111.9467 110.7231 109.8423 108.6241 109.2299 106.3014 110.7269 110.8855 109.7585 109.6159 108.3529 107.4085 110.74 111.8782 110.9818 105.7556 109.6708 107.6335 114.6025 111.3914 106.6879 109.2559 110.773 103.5444 111.7028 109.9174 108.7773 110.1958 109.1627 106.9539 111.7051 108.7075 109.8992 109.1996 110.2334 106.9644 110.7126 110.8974 115.3183 110.9048 105.5773 103.0991 121.0213 121.976 116.9813 121.0235 121.9761 116.9792 122.4175 116.7673 120.7945 122.4173 116.7669 120.7951 121.9793 123.1 114.8204 121.9814 122.0877 115.9231 120.7397 120.834 118.4263 120.7344 120.8305 118.435 119.9907 119.9435 120.0607 119.9864 119.9269 120.0862 119.5031 120.2153 120.2805 119.5117 120.2048 120.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 38 38 38 9 9 9 38 38 38 12 12 12 13 13 13 11 11 13 13 11 11 12 12 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 1 1 12 12 1 1 13 13 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 12 18 13 19 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 14 16 14 16 15 17 15 17 11 30 31 11 30 31 11 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 18 1 18 20 39 20 39 1 19 1 19 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 46 -18.5639 163.0803 18.5483 -163.0967 177.3037 -61.3257 55.776 -59.5144 61.8563 178.958 179.5755 57.6661 -60.8441 56.2603 -65.649 175.8407 -179.5635 62.7302 -57.5093 -56.2534 -173.9598 65.8008 55.9353 -66.7088 176.4974 176.4078 53.7637 -63.03 -55.9219 -176.4852 66.7589 -176.3902 63.0465 -53.7093 116.7337 -119.7137 -3.0341 -66.3194 57.2333 173.9129 -162.3226 19.4078 20.99 -157.2796 162.3054 -19.4209 -21.0073 157.2664 -57.9807 66.6941 179.0289 179.4463 -55.879 56.4559 63.8988 -171.4264 -59.0916 -56.6097 65.8753 -176.9465 66.0411 -171.4739 -54.2956 -177.031 -54.546 62.6322 56.591 176.8665 -65.8988 177.9801 -61.7445 55.4902 -66.2273 54.0482 171.2829 -57.693 178.7587 67.7605 176.5123 52.964 -58.0342 63.0693 -60.479 -171.4771 2.0906 -179.6184 -179.5565 -1.2655 179.3892 3.2211 1.0532 -175.1149 -2.0581 179.6517 179.5851 1.2949 -179.4085 -0.4671 -1.0685 177.8729 179.1176 -0.9242 0.7334 -179.3084 -179.1459 0.8934 -0.7625 179.2768 -0.2817 -179.4604 176.1819 -2.9967 0.2818 -179.9733 -178.721 1.0239 0.0828 179.7142 -179.8764 -0.245 -0.0698 -179.8357 179.8918 0.1259 -0.3064 -179.9376 178.8713 -0.7599 0.3077 -179.9265 -179.4367 0.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 15776 LenP2D= 49457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.35D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00397 0.00463 0.00674 0.00710 0.00932 0.01107 0.01176 0.01360 0.01623 0.01715 0.01722 0.01784 0.01906 0.01916 0.02016 0.02052 0.02055 0.02086 0.02106 0.02115 0.02184 0.02190 0.02202 0.02205 0.02230 0.02240 0.02245 0.02432 0.02887 0.03635 0.04295 0.04526 0.04701 0.04853 0.04921 0.05095 0.05526 0.05640 0.05744 0.05803 0.06257 0.06284 0.07284 0.07995 0.08649 0.08693 0.08851 0.08940 0.09033 0.09323 0.09422 0.09643 0.11956 0.12064 0.12561 0.12854 0.12894 0.15197 0.15689 0.15825 0.15919 0.15998 0.15999 0.16000 0.16001 0.16023 0.16063 0.18235 0.21277 0.21702 0.21958 0.21991 0.22117 0.22323 0.22577 0.22772 0.23520 0.23621 0.24235 0.24599 0.25115 0.25708 0.26794 0.28024 0.29133 0.29408 0.29975 0.30983 0.32763 0.33798 0.33869 0.33888 0.33938 0.34011 0.34035 0.34053 0.34097 0.34169 0.34184 0.34207 0.34290 0.34354 0.34522 0.34959 0.35024 0.35049 0.35253 0.35264 0.35318 0.35323 0.35380 0.35545 0.35956 0.36302 0.36559 0.38123 0.39434 0.41088 0.41317 0.41382 0.43052 0.43377 0.44147 0.44418 0.45453 0.45602 0.46122 0.46223 0.47046 0.47402 0.48426 RFO step: Lambda=-3.33034341D-08. 1 2 0.00110639 0.00000036 0.00000040 0.00000036 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.47240 3.47210 2.80380 2.80931 2.80646 2.79733 2.79369 1.94186 2.80387 2.70160 2.69890 2.92230 2.11285 2.09015 2.90910 2.11376 2.08893 2.91058 2.08954 2.11516 2.92166 2.09393 2.08951 2.11294 2.08901 2.08968 2.11446 2.09770 2.08204 2.69005 2.68767 2.68979 2.68763 2.66178 2.66094 2.66737 2.06675 2.66760 2.06706 2.67232 2.06988 2.67278 2.06972 2.66928 2.07041 2.66916 2.07044 2.06868 2.06866 1.69793 1.97812 1.97599 1.93340 1.95311 1.97000 1.96959 2.08760 2.07766 2.09045 1.95951 1.95149 1.88546 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0.00031 0.00022 0.00005 0.00017 -0.00040 -0.00028 -0.00026 -0.00020 -0.00010 -0.00031 -0.00025 -0.00015 -0.00029 -0.00023 -0.00013 -0.00016 -0.00030 -0.00012 -0.00020 -0.00034 -0.00016 -0.00021 -0.00035 -0.00017 0.00013 0.00012 0.00023 0.00021 0.00020 0.00031 0.00020 0.00019 0.00029 -0.00021 -0.00015 -0.00015 -0.00033 -0.00028 -0.00027 -0.00025 -0.00019 -0.00019 -0.00006 -0.00003 0.00002 0.00005 0.00001 0.00000 -0.00008 -0.00008 0.00023 0.00014 0.00012 0.00002 -0.00011 -0.00007 0.00001 0.00004 0.00006 0.00004 0.00003 0.00001 -0.00015 -0.00014 -0.00006 -0.00005 0.00002 0.00005 0.00003 0.00005 -0.00001 -0.00005 -0.00004 -0.00008 -0.00009 -0.00005 -0.00007 -0.00003 0.00006 0.00001 0.00005 0.00000 0.00006 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00006 3.47251 3.47224 2.80386 2.80942 2.80650 2.79751 2.79387 1.94189 2.80385 2.70156 2.69895 2.92220 2.11284 2.09015 2.90905 2.11373 2.08892 2.91056 2.08953 2.11512 2.92173 2.09390 2.08952 2.11287 2.08899 2.08966 2.11440 2.09768 2.08204 2.69001 2.68768 2.68974 2.68764 2.66178 2.66096 2.66737 2.06676 2.66761 2.06706 2.67231 2.06986 2.67275 2.06971 2.66927 2.07041 2.66915 2.07044 2.06868 2.06866 1.69792 1.97795 1.97591 1.93333 1.95297 1.96984 1.96944 2.08752 2.07772 2.09037 1.95952 1.95148 1.88548 1.90878 1.88750 1.86756 1.91970 1.94884 1.89366 1.89527 1.91298 1.89306 1.92480 1.90696 1.93944 1.90854 1.89746 1.88604 1.94271 1.92851 1.90236 1.88317 1.94180 1.86379 1.90350 1.96798 1.90433 1.88386 1.91118 1.89240 1.90274 1.90496 1.96839 1.91120 1.88487 1.89110 1.96003 1.94822 1.87670 1.93722 1.84699 1.88941 2.10236 2.12644 2.05428 2.10420 2.12397 2.05498 2.07551 2.08639 2.11980 2.07350 2.08828 2.11940 2.11016 2.09192 2.08104 2.10999 2.09073 2.08246 2.09650 2.08296 2.10360 2.09649 2.08302 2.10349 2.10492 2.08159 2.09650 2.10450 2.08177 2.09684 2.07980 2.09603 2.10733 2.08025 2.09597 2.10697 -0.63795 2.56128 0.64934 -2.55927 2.66714 -1.46306 0.58743 -1.39527 0.75772 2.80821 -3.02442 1.15336 -0.93207 1.01588 -1.08953 3.10823 3.02547 0.92720 -1.15232 -1.01373 -3.11200 1.09167 1.03352 -1.05892 3.12048 -3.00566 1.18509 -0.91869 -1.02798 -3.11488 1.06547 3.01098 0.92408 -1.17875 2.29715 -1.79753 0.27228 -1.09504 1.09347 -3.11990 -2.71669 0.44035 0.67733 -2.44882 2.72811 -0.42215 -0.66450 2.46843 -1.03928 1.05277 3.09569 3.06716 -1.12397 0.91895 1.03924 3.13129 -1.10897 -1.00772 1.13594 -3.09043 1.12967 -3.00986 -0.95304 -3.08829 -0.94463 1.11218 1.00115 3.08417 -1.14317 3.09846 -1.10170 0.95414 -1.12923 0.95380 3.00964 -1.14020 2.94849 0.90250 3.02427 0.82978 -1.21622 0.98526 -1.20924 3.02796 0.07947 -3.12091 -3.07695 0.00586 -3.12785 0.02712 0.02878 -3.09944 -0.10262 3.10724 3.04730 -0.02603 -3.14023 -0.00374 -0.00707 3.12942 3.04653 -0.07779 -0.03592 3.12295 -3.03145 0.08976 0.04131 -3.12067 -0.03373 3.12814 3.09458 -0.02675 0.02504 -3.12963 -3.11148 0.01704 0.03102 -3.11862 -3.12805 0.00549 -0.02272 3.11803 3.13950 -0.00294 0.00330 -3.13019 3.12445 -0.00904 -0.00998 3.13246 -3.13839 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.003985 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.356288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 14 15 5 6 7 9 10 38 11 12 13 8 24 25 9 26 27 10 28 29 11 30 31 32 33 34 35 36 37 14 16 15 17 18 19 20 39 21 40 22 41 23 42 22 43 23 44 45 46 1.8375 1.8374 1.4837 1.4866 1.4851 1.4803 1.4784 1.0276 1.4837 1.4296 1.4282 1.5464 1.1181 1.1061 1.5394 1.1186 1.1054 1.5402 1.1057 1.1193 1.5461 1.1081 1.1057 1.1181 1.1055 1.1058 1.1189 1.1101 1.1018 1.4235 1.4223 1.4234 1.4222 1.4086 1.4081 1.4115 1.0937 1.4116 1.0938 1.4141 1.0953 1.4144 1.0952 1.4125 1.0956 1.4125 1.0956 1.0947 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 14 5 5 6 9 9 10 11 11 12 2 2 2 8 8 24 2 2 2 9 9 26 2 2 2 10 10 28 5 5 5 11 11 30 3 3 3 6 6 32 3 3 3 7 7 34 4 4 4 8 8 36 4 4 14 4 4 15 1 1 12 1 1 13 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 6 7 7 10 38 38 12 13 13 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 14 16 16 15 17 17 12 18 18 13 19 19 20 39 39 21 40 40 22 41 41 23 42 42 22 43 43 23 44 44 20 45 45 21 46 46 97.284 113.3379 113.2157 110.7755 111.9049 112.8725 112.8491 119.6109 119.0412 119.7737 112.2714 111.8122 108.0291 109.3607 108.1499 107.0042 109.9886 111.6623 108.4986 108.5934 109.6028 108.4652 110.2826 109.2579 111.1225 109.3495 108.7207 108.0615 111.3115 110.4888 108.9931 107.897 111.2651 106.7879 109.067 112.7629 109.1121 107.9349 109.4985 108.4209 109.0202 109.148 112.7843 109.5001 107.9951 108.3484 112.3074 111.6219 107.5242 110.9976 105.8191 108.257 120.4565 121.8354 117.7024 120.5634 121.6928 117.742 118.9222 119.54 121.4528 118.8059 119.6479 121.431 120.904 119.856 119.2356 120.8937 119.7881 119.3175 120.1228 119.3453 120.5245 120.1218 119.3489 120.5189 120.6027 119.2691 120.118 120.5794 119.2781 120.1382 119.1627 120.0947 120.7409 119.1885 120.0912 120.7202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 14 14 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 10 10 10 38 38 38 9 9 9 38 38 38 12 12 12 13 13 13 11 11 13 13 11 11 12 12 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 16 16 4 4 14 14 4 4 17 17 4 4 15 15 1 1 12 12 1 1 13 13 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 12 18 13 19 8 24 25 8 24 25 9 26 27 9 26 27 10 28 29 10 28 29 6 32 33 6 32 33 7 34 35 7 34 35 8 36 37 8 36 37 14 16 14 16 15 17 15 17 11 30 31 11 30 31 11 30 31 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 4 36 37 4 36 37 4 36 37 1 18 1 18 20 39 20 39 1 19 1 19 21 40 21 40 22 41 22 41 23 42 23 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 18 45 18 45 19 46 19 -36.5475 146.7567 37.2049 -146.6403 152.7723 -83.8763 33.6091 -79.9692 43.3822 160.8676 -173.2719 66.0945 -53.3941 58.2029 -62.4307 178.0807 173.3267 53.1092 -66.0369 -58.0822 -178.2997 62.5542 59.2071 -60.6843 178.7799 -172.1942 67.9144 -52.6214 -58.8898 -178.4579 61.0593 172.4992 52.931 -67.5517 131.5676 -103.0344 15.5566 -62.7649 62.6332 -178.7759 -155.648 25.2419 38.7904 -140.3197 156.3063 -24.1968 -38.0499 141.447 -59.5315 60.3304 177.3759 175.7535 -64.3846 52.6609 59.5609 179.4227 -63.5318 -57.729 65.1016 -177.0621 64.7367 -172.4326 -54.5963 -176.934 -54.1034 63.733 57.3539 176.7035 -65.5117 177.5163 -63.1341 54.6507 -64.7114 54.6381 172.423 -65.3166 168.9447 51.7176 173.2973 47.5586 -69.6685 56.4656 -69.2731 173.4998 4.5567 -178.8132 -176.2972 0.3329 -179.2129 1.5536 1.6536 -177.58 -5.8929 178.0237 174.5908 -1.4926 -179.9161 -0.2103 -0.4055 179.3002 174.5499 -4.4595 -2.0598 178.9309 -173.6808 5.1505 2.3703 -178.7985 -1.9335 179.2264 177.3047 -1.5354 1.4351 -179.3117 -178.272 0.9811 1.7822 -178.6813 -179.2202 0.3163 -1.3053 178.649 179.8773 -0.1685 0.1856 -179.3478 179.0159 -0.5175 -0.5705 179.4756 -179.8172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2883999999998 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371148 0.000000 7.803485 2.898294 0.000000 3.108702 3.543800 6.227972 0.000000 4.812971 1.461635 4.253655 2.998850 0.000000 5.657042 1.468667 2.479163 4.579342 2.412307 0.000000 6.736262 1.468525 2.479136 4.500284 2.412317 2.414738 0.000000 5.036140 2.481177 5.195904 2.465849 1.531770 3.785924 2.908317 0.000000 6.650383 2.468046 1.464636 5.560741 3.772002 1.530690 2.852860 4.948645 0.000000 7.584579 2.468100 1.464592 5.496431 3.772087 2.852980 1.530661 4.318593 2.400337 0.000000 4.534281 3.022952 5.611704 1.468793 2.575017 4.367087 3.543540 1.528179 5.280657 4.627245 0.000000 2.801987 3.664699 5.967757 1.417973 3.599778 4.425732 4.753005 3.511872 5.130172 5.413646 2.466925 0.000000 2.802009 4.583921 7.408265 1.417843 3.662164 5.521605 5.570190 3.044498 6.683748 6.723887 2.466854 2.516473 0.000000 1.781711 4.512985 6.688123 2.460689 4.391077 4.907051 5.788100 4.586567 5.610657 6.391349 3.756605 1.408947 2.990850 0.000000 1.781720 5.357121 8.118234 2.460619 4.447199 6.004806 6.540023 4.203277 7.186745 7.637157 3.756533 2.990901 1.408967 2.765846 0.000000 4.081616 3.705350 5.449383 2.474943 4.128487 4.478578 4.526847 4.042278 4.776963 4.822295 2.874996 1.412090 3.772265 2.405090 4.385585 0.000000 4.081668 5.327528 8.181043 2.474874 4.233431 6.412768 6.065888 3.228112 7.634519 7.347478 2.875003 3.772300 1.412140 4.385533 2.405123 4.862379 0.000000 2.721875 5.221772 6.901382 3.748173 5.408700 5.363477 6.468943 5.766511 5.741892 6.780500 4.899000 2.447684 4.385976 1.406192 4.066432 2.770122 5.767752 0.000000 2.721935 6.566724 9.376843 3.748157 5.495147 7.180634 7.712806 5.180762 8.447073 8.901371 4.898932 4.386151 2.447771 4.066541 1.406265 5.767976 2.770174 5.263790 0.000000 4.571440 4.549272 5.720308 3.759303 5.201031 4.982920 5.377126 5.345165 4.942411 5.337651 4.263023 2.457169 4.950184 2.792483 5.300479 1.397595 6.134723 2.399283 6.662264 0.000000 4.571545 6.542782 9.429325 3.759300 5.326601 7.524575 7.315403 4.431243 8.828976 8.652607 4.263045 4.950320 2.457296 5.300510 2.792577 6.134862 1.397660 6.662111 2.399340 7.338448 0.000000 4.035666 5.241157 6.456315 4.256451 5.758690 5.401807 6.292696 6.086410 5.431018 6.313163 5.105432 2.838537 5.199268 2.431336 5.173712 2.411023 6.517433 1.390894 6.451908 1.386538 7.566891 0.000000 4.035720 7.084162 9.970652 4.256328 5.875013 7.863713 8.054257 5.278235 9.191640 9.354347 5.105274 5.199340 2.838541 5.173716 2.431362 6.517540 2.410955 6.451769 1.390923 7.566902 1.386454 7.540498 0.000000 5.576165 2.116260 4.444439 3.986397 1.098247 2.685866 2.690209 2.151035 4.098243 4.101064 3.499941 4.668044 4.430469 5.366187 5.139807 5.221466 4.805184 6.379766 6.014403 6.260797 5.735397 6.776329 6.279799 0.000000 3.852027 2.104098 4.852988 2.702132 1.096667 2.627882 3.366028 2.157671 4.058941 4.568794 2.851940 3.182159 3.167531 3.669005 3.654817 3.997218 3.974951 4.723383 4.702262 4.985342 4.958170 5.293895 5.267170 1.756405 0.000000 6.294419 2.124459 2.781595 5.289327 2.661340 1.098293 2.725545 4.108165 2.162874 3.295889 4.996735 5.327427 6.067629 5.775921 6.529040 5.502978 6.825228 6.311737 7.581010 6.069497 7.838119 6.450323 8.177611 2.463944 2.952793 0.000000 4.845938 2.109271 3.407336 4.358738 2.668782 1.096790 3.366973 4.076711 2.145506 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0.86087 0.90401 0.86645 0.20361 0.03042 0.14683 1.17436 0.81410 0.75315 0.51898 0.89534 0.88403 0.85259 0.05831 0.18299 0.13050 1.17434 0.81415 0.75297 0.50716 0.85588 0.92493 0.85888 0.11716 0.16189 0.08532 1.17434 0.81414 0.75326 0.50916 0.91413 0.87109 0.85428 0.17215 0.07186 0.11416 0.52051 0.28812 0.51853 0.24108 0.51811 0.28934 0.51822 0.26426 0.52328 0.27669 0.51779 0.28239 0.51994 0.25213 0.51856 0.22403 0.51935 0.27931 0.52044 0.26697 0.52060 0.26644 0.51990 0.29138 0.52116 0.26333 0.51880 0.24028 0.51501 0.22163 0.52144 0.26571 0.52146 0.23360 0.51837 0.23742 0.51807 0.23586 0.52080 0.24904 0.52053 0.24595 0.52040 0.24571 0.52012 0.24406 -1.4553 1.1061 -1.6883 2.4883 -140.1826 -138.4780 -141.1581 11.4209 7.6455 -6.3580 -0.2430 1.4615 -1.2185 11.4209 7.6455 -6.3580 10.2853 -3.8316 -36.1295 -3.1765 -10.9503 -21.2302 -12.2962 8.7510 -15.5881 -1.9766 -6624.4217 -2832.8783 -1054.3501 435.3729 198.5703 155.3206 0.2042 -72.1715 54.6278 -1664.3266 -1312.0355 -669.2055 -51.5983 -8.8526 40.0674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2883999999998 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359447 0.000000 7.591951 2.868596 0.000000 3.062063 3.684000 6.247310 0.000000 4.679019 1.483709 4.286994 3.073100 0.000000 5.255072 1.486624 2.459660 4.380133 2.481742 0.000000 6.820925 1.485115 2.458033 4.921634 2.478740 2.445786 0.000000 4.915056 2.516334 5.292116 2.516611 1.546414 3.801812 3.206323 0.000000 6.329226 2.478810 1.480285 5.344945 3.824483 1.539429 2.890295 4.926588 0.000000 7.685833 2.482672 1.478356 5.803711 3.826228 2.894769 1.540211 4.486986 2.451451 0.000000 4.452503 3.014385 5.578229 1.483745 2.553355 4.128762 3.930810 1.546076 4.992785 4.836273 0.000000 2.816543 4.071620 6.184650 1.429623 3.884192 4.385071 5.407801 3.696163 5.071663 5.985787 2.518236 0.000000 2.814633 4.755306 7.473239 1.428197 3.780933 5.436478 5.958532 3.099915 6.573643 7.017629 2.509703 2.472118 0.000000 1.837517 4.869627 6.829629 2.476556 4.615969 4.808651 6.313906 4.723534 5.535159 6.891059 3.791195 1.423516 2.975398 0.000000 1.837356 5.527674 8.150914 2.476514 4.530279 5.896771 6.854540 4.225315 7.091134 7.911761 3.787653 2.972722 1.423374 2.758345 0.000000 4.129808 4.343104 5.959028 2.492322 4.575951 4.659054 5.494299 4.335378 4.925680 5.730337 2.964740 1.422255 3.694447 2.435487 4.345382 0.000000 4.127578 5.494930 8.294345 2.489330 4.391399 6.418200 6.473173 3.313158 7.575454 7.627357 2.944186 3.698376 1.422233 4.354126 2.435856 4.708845 0.000000 2.812942 5.743718 7.236390 3.773062 5.753310 5.430127 7.156731 5.977730 5.850887 7.489111 4.962342 2.470408 4.343584 1.408551 4.025426 2.820267 5.684367 0.000000 2.813941 6.766110 9.453341 3.771754 5.624921 7.160178 8.032799 5.233962 8.423721 9.182823 4.955941 4.338491 2.469637 4.025103 1.408110 5.669427 2.820464 5.155034 0.000000 4.644492 5.275395 6.381587 3.781695 5.700208 5.262133 6.415713 5.664331 5.236327 6.403028 4.357011 2.465221 4.870613 2.809630 5.248744 1.411511 5.970908 2.437565 6.531548 0.000000 4.643299 6.724100 9.564795 3.779277 5.492734 7.581022 7.692642 4.510902 8.825228 8.926242 4.340067 4.871067 2.465183 5.255714 2.810032 5.963505 1.411635 6.544008 2.438037 7.138764 0.000000 4.134092 5.916567 7.017046 4.290894 6.221407 5.628354 7.197256 6.378849 5.699063 7.261103 5.197045 2.861374 5.142648 2.446028 5.130596 2.453080 6.391817 1.414132 6.324996 1.412525 7.398834 0.000000 4.134142 7.292540 10.099935 4.288663 6.041132 7.918602 8.407270 5.355032 9.213608 9.642118 5.185640 5.138535 2.860606 5.132938 2.445842 6.376889 2.452844 6.329879 1.414373 7.388739 1.412457 7.378513 0.000000 5.361782 2.164315 4.591621 4.048521 1.118075 2.971353 2.655949 2.188120 4.351410 4.144031 3.516106 4.941426 4.517491 5.566458 5.161353 5.691089 4.955959 6.718835 6.085192 6.801240 5.884979 7.265524 6.404754 0.000000 3.661982 2.107269 4.767921 2.705211 1.106058 2.531829 3.390657 2.163416 3.984594 4.583249 2.768013 3.365077 3.283616 3.809808 3.741669 4.298200 4.161250 4.963481 4.866403 5.327361 5.176131 5.620248 5.487725 1.787948 0.000000 5.731076 2.165376 2.734602 5.171481 2.824084 1.118552 2.749463 4.317706 2.172343 3.323104 4.938291 5.298712 6.056963 5.587170 6.401800 5.713620 6.987065 6.234031 7.558747 6.312388 8.041620 6.562697 8.308568 2.894336 2.867713 0.000000 4.274075 2.115370 3.417902 3.865364 2.670746 1.105416 3.394955 3.907111 2.175689 3.883695 3.993716 3.672729 4.862565 3.857484 5.130030 4.108351 6.006278 4.438729 6.410072 4.623419 7.118840 4.783067 7.305126 3.324494 2.260165 1.804535 0.000000 7.144159 2.124017 3.414628 4.875413 2.677265 3.401904 1.105737 2.855595 3.882783 2.173352 3.649100 5.560008 5.836542 6.626978 6.895879 5.626392 6.121021 7.573366 8.009191 6.691078 7.335304 7.599542 8.205167 2.833845 3.735885 3.761405 4.222399 0.000000 7.255929 2.157877 2.735270 5.654939 2.812540 2.742324 1.119293 3.767910 3.318540 2.175243 4.759941 6.209387 6.546660 6.983065 7.330155 6.444326 7.033478 7.852871 8.423824 7.347705 8.145250 8.012364 8.791803 2.540973 3.676401 2.570945 3.749923 1.800806 0.000000 6.012705 2.790085 5.244601 3.445675 2.195162 4.241457 2.942970 1.108059 5.180178 4.186443 2.161265 4.565656 4.061089 5.706452 5.270478 4.964645 4.029647 6.903783 6.221581 6.292258 5.193846 7.158427 6.191707 2.560472 3.091393 4.719190 4.587146 2.241548 3.522892 0.000000 4.836962 3.455474 6.273816 2.772160 2.174167 4.611779 4.132965 1.105721 5.872452 5.507815 2.202954 4.129159 2.804231 4.999223 3.847211 4.994432 2.712017 6.353107 4.616305 6.342541 3.697297 6.934641 4.555003 2.460162 2.506874 4.979188 4.604562 3.751959 4.507354 1.777122 0.000000 6.127728 2.748329 2.173073 4.954299 4.081770 2.163357 3.320119 4.914543 1.118121 2.762786 4.638704 4.488338 6.287141 5.042106 6.866364 4.087879 7.313388 5.241003 8.250517 4.287728 8.620909 4.880740 9.045485 4.830182 4.196718 3.083973 2.449541 4.121366 4.022993 5.189204 5.916522 0.000000 6.603528 3.432992 2.117746 6.086920 4.643091 2.174379 3.878802 5.862281 1.105458 3.401060 5.921513 5.665738 7.259045 5.886631 7.600997 5.553720 8.358281 6.015058 8.911277 5.646135 9.555407 5.883293 9.814106 5.088356 4.625096 2.461768 2.530794 4.920552 4.112846 6.198463 6.742666 1.803717 0.000000 8.735648 3.435542 2.116790 6.770339 4.642253 3.881142 2.175348 5.216409 3.402040 1.105810 5.692005 7.035449 7.940428 7.978231 8.884468 6.754029 8.436747 8.591327 10.117801 7.435203 9.712819 8.335945 10.496095 4.776682 5.494551 4.114300 4.920502 2.524070 2.465313 4.729327 6.186807 3.775810 4.221225 0.000000 7.605072 2.758156 2.172262 5.481281 4.089681 3.331270 2.165425 4.450891 2.765894 1.118923 4.464984 5.562800 6.783915 6.587391 7.766719 5.085944 7.376416 7.124068 9.076445 5.731819 8.736671 6.736562 9.514270 4.638036 4.808445 4.032810 4.127657 2.451300 3.087621 4.133328 5.537428 2.606824 3.776018 1.803831 0.000000 5.198313 3.960185 6.381932 2.155813 3.515614 5.165248 4.643935 2.202845 5.918697 5.475147 1.110056 3.153406 2.850821 4.484936 4.252561 3.381859 2.822549 5.612122 5.261200 4.777950 4.190260 5.741759 5.244643 4.364113 3.822770 5.980553 5.081756 4.139804 5.507712 2.435007 2.622657 5.483246 6.889643 6.225024 4.974937 0.000000 4.848416 2.533323 4.737603 2.097584 2.665998 3.581412 3.407219 2.129072 4.168679 4.026691 1.101768 2.548046 3.402953 3.868947 4.546935 2.536356 4.008784 4.823122 5.823487 3.822754 5.410810 4.808414 6.190906 3.714717 2.976458 4.529210 3.551243 3.258338 4.381499 2.498295 3.067093 3.691441 5.134688 4.935160 3.525805 1.792321 0.000000 8.401711 3.850970 1.027587 7.080226 5.294160 3.379292 3.378221 6.237384 2.104672 2.102677 6.412574 6.895397 8.357977 7.521278 9.034667 6.508700 9.198294 7.782714 10.363625 6.768148 10.495932 7.415121 11.037227 5.616587 5.752773 3.641744 4.238895 4.235034 3.644421 6.141903 7.247222 2.563623 2.410734 2.411105 2.560116 7.161578 5.494725 0.000000 4.999217 4.249134 5.811054 2.733940 4.569305 4.838064 5.175068 4.096519 5.011156 5.345095 2.659729 2.183495 3.996588 3.433051 4.925984 1.093677 4.750000 3.913221 6.214134 2.167123 6.086198 3.436263 6.722056 5.673433 4.550868 5.920192 4.520805 5.138321 6.210378 4.505902 4.849253 4.141901 5.790397 6.284600 4.568202 2.831281 2.085277 6.333253 0.000000 4.995511 5.358562 8.093544 2.728961 4.361108 6.472940 6.143071 3.010044 7.534337 7.257747 2.625957 4.005861 2.182880 4.939235 3.433270 4.760816 1.093843 6.237303 3.914029 6.106758 2.168258 6.748930 3.437046 4.928725 4.399947 7.089317 6.221566 5.629502 6.767240 3.462028 2.523713 7.240139 8.416510 7.984807 6.939115 2.159408 3.684162 8.971160 4.548568 0.000000 2.924670 6.541010 7.959129 4.642209 6.485769 6.071182 7.982094 6.819677 6.520981 8.337259 5.914805 3.454097 5.002884 2.167016 4.391885 3.915421 6.350798 1.095331 5.336279 3.436304 7.047404 2.184710 6.621738 7.370500 5.591483 6.755004 5.013541 8.463525 8.591544 7.797556 7.106183 6.005356 6.534866 9.442927 8.050443 6.593224 5.836006 8.492594 5.008239 7.021404 0.000000 2.927259 7.482879 10.071213 4.641450 6.375680 7.701072 8.801979 6.164942 8.961121 9.929150 5.910723 4.996996 3.453373 4.389928 2.166593 6.334217 3.915594 5.332827 1.095250 7.031588 3.436578 6.612676 2.184800 6.790378 5.510032 8.031434 6.867312 8.871100 9.137072 7.188609 5.568186 8.819949 9.336313 10.890110 9.866094 6.289141 6.708724 10.968045 6.997413 5.009153 5.287624 0.000000 5.739772 5.800323 6.530221 4.658770 6.407221 5.806259 6.771318 6.330065 5.515085 6.531707 4.997089 3.450342 5.808088 3.905194 6.289994 2.169080 6.807530 3.434108 7.563949 1.095614 8.014956 2.179150 8.355297 7.509942 6.165107 6.888643 5.307405 7.018783 7.759364 6.817991 7.094749 4.460414 5.922289 7.496331 5.739116 5.296968 4.321321 6.770943 2.481456 6.817766 4.348847 8.090975 0.000000 5.738138 7.419690 10.262204 4.656140 6.170929 8.393366 8.246973 5.047915 9.630574 9.507673 4.976763 5.810460 3.450416 6.299345 3.905594 6.802859 2.169303 7.580838 3.434712 8.019439 1.095630 8.370883 2.179320 6.471907 5.996302 8.832768 8.020768 7.766957 8.679449 5.549582 4.172245 9.435569 10.415490 10.216288 9.308003 4.640867 6.065767 11.195317 6.798140 2.483105 8.111560 4.349269 8.835587 0.000000 4.989988 6.808799 7.598434 5.385551 7.214243 6.382121 8.045742 7.439855 6.273574 7.968296 6.265073 3.956056 6.209400 3.437608 6.110036 3.447745 7.456025 2.179589 7.240812 2.185035 8.423034 1.094697 8.336557 8.242287 6.605934 7.285719 5.546223 8.505043 8.848682 8.197502 8.017740 5.434505 6.313227 9.024519 7.431330 6.791500 5.815209 7.881800 4.341750 7.821900 2.519381 7.430716 2.521870 9.397317 0.000000 4.990438 8.318229 11.134529 5.383323 7.021773 8.926929 9.405407 6.348440 10.253828 10.678054 6.253620 6.204521 3.955285 6.111983 3.437339 7.438813 3.447466 7.245085 2.179762 8.410454 2.184747 8.335079 1.094689 7.295123 6.466986 9.257522 8.308819 9.185878 9.735691 7.143751 5.477984 10.115061 10.830566 11.511708 10.577236 6.266610 7.273109 12.083475 7.791473 4.342709 7.439844 2.519422 9.378233 2.521788 9.254917 0.000000 0.3488032 0.1703109 0.1359121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 88961 LenC2= 15671 LenP2D= 48734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1298.33618614507 -1298.40050849975 -0.064322354678 -1298.68790470649 -0.287396206745 -1298.67586989800 0.012034808491 -1298.77691849221 -0.101048594207 -1298.77929255538 -0.002374063169 -1298.77963523223 -0.000342676851 -1298.77975057642 -0.000115344194 -1298.77975789485 -0.000007318430 -1298.77992356219 -0.000165667338 -1298.77992456250 -0.000001000313 -1298.77992449610 0.000000066398 -1298.77992476038 -0.000000264281 -1298.77992476890 -0.000000008519 -1298.77992476962 -0.000000000713 -1298.77992476965 -0.000000000031 -1298.77992476973 -0.000000000081 -1298.77992476972 0.000000000006 -1298.77992477 18 1.294293578692e+03 -7.250896047802e+03 2.552035967878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72551734e-01 4.35164604e-01 -6.64226475e-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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005173184 -0.009143634 0.026438176 0.002919287 -0.004153884 -0.004839980 -0.000858318 0.010703741 0.006127468 -0.014058323 0.001106817 -0.009418086 0.006197212 -0.003718014 -0.009671814 -0.005865288 -0.011035736 -0.004464190 -0.012113238 -0.010833085 -0.006407886 0.007805454 0.013586450 0.006067221 -0.001673430 -0.002921770 0.008788820 -0.005463555 0.005777145 -0.001642971 0.000006383 0.012599185 -0.000991349 0.004598340 0.001395901 -0.002043484 -0.003873138 -0.005208101 -0.004774487 -0.007741407 -0.011366374 -0.003290324 0.012322883 0.005623985 0.000976197 -0.003089248 -0.000193820 -0.009741536 -0.003377925 0.006928264 -0.008668586 0.008490386 0.001236055 0.006136937 -0.002923995 -0.009394795 0.004069860 -0.004963763 0.003144582 -0.006034561 -0.001432300 0.006908924 -0.006110957 -0.006427060 -0.015353651 0.003648593 0.014711719 0.005015156 0.006057149 -0.002001773 0.013231727 0.007260396 0.002573608 -0.005886987 0.002494150 -0.005119107 0.010129541 0.007986323 0.005240540 -0.003212574 0.001478258 0.006708709 0.001458026 -0.004023191 -0.004653096 0.011456810 0.006173767 -0.005646442 0.002917992 -0.004251596 0.007718796 0.001611320 0.002262166 0.009915784 -0.010608411 -0.003941997 -0.002601485 -0.001051397 0.006928827 -0.003691249 0.005639511 -0.003571560 0.009476848 -0.007754124 -0.009748885 0.006770061 0.004891424 -0.004437721 -0.001877610 -0.013658139 0.004453448 -0.011005910 -0.001083826 0.000669378 0.000690926 0.008159729 -0.001253916 -0.006447943 -0.000280088 -0.003304332 0.004962115 -0.000685137 0.004309697 -0.000285532 -0.005557419 0.003445660 -0.004374533 -0.000580238 -0.004301168 0.001374099 0.005007265 -0.003346274 -0.001766049 -0.006120463 0.001695578 0.005675382 0.001272118 0.002812781 0.026438176 0.006840884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.80283327871 -1298.80284314915 -0.000009870446 -1298.80284287135 0.000000277800 -1298.80284324493 -0.000000373573 -1298.80284325660 -0.000000011676 -1298.80284325880 -0.000000002196 -1298.80284325903 -0.000000000226 -1298.80284325899 0.000000000035 -1298.80284325901 -0.000000000023 -1298.80284326 9 1.293032263016e+03 -7.181572765471e+03 2.518306369450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -88.092884 -14.030755 -13.981990 -13.974465 -9.952535 -9.952385 -9.935032 -9.934629 -9.928094 -9.914509 -9.911467 -9.911234 -9.910676 -9.908819 -9.908325 -9.907359 -9.906724 -9.906390 -9.905799 -9.905384 -9.903256 -9.902569 -9.895135 -7.694331 -5.717326 -5.712858 -5.703379 -0.881161 -0.845289 -0.800884 -0.781558 -0.777258 -0.727882 -0.703829 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1.365481 1.409910 1.465580 1.472420 1.488311 1.491018 1.570586 1.612786 5.137807 5.165057 5.263784 7.510643 22.276121 22.344084 22.489675 22.538307 22.548373 22.569062 22.570444 22.579639 22.590397 22.606440 22.641936 22.658542 22.667845 22.672941 22.675049 22.685327 22.702063 22.779623 22.786724 31.498309 31.549207 31.584807 191.777867 121.095937 22.046444 22.049439 22.049639 15.955878 15.955713 15.953958 15.954079 15.958009 15.958633 15.957707 15.958325 15.958528 15.954868 15.954938 15.957857 15.955385 15.955013 15.955610 15.954863 15.956105 15.956128 15.956905 18.392269 17.452559 17.459514 17.472835 1.788678 1.659953 1.825650 1.516762 1.643172 1.711327 1.552160 1.638803 1.461627 1.660255 1.680096 1.716629 1.784691 1.513062 1.460541 1.582687 1.506371 1.499559 1.493153 1.610378 1.267130 1.308465 1.128390 1.188215 1.394530 1.110215 1.276144 1.241206 1.335752 1.253098 1.099886 1.237319 1.300943 1.300152 1.445054 1.356628 1.180926 1.291221 1.202725 1.359295 1.212244 1.376792 1.049713 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2.415004 2.056106 2.081006 2.017679 1.919127 2.105765 1.902318 1.807263 1.982236 2.148215 1.977363 3.265053 3.289215 2.598843 2.152646 2.044998 2.184483 2.714137 2.281633 1.988866 2.361980 2.523403 2.475379 2.308143 2.493122 2.273937 2.583164 2.537173 2.665069 2.677666 2.730375 2.757505 2.577568 2.949415 2.899279 2.889332 2.927806 2.950533 2.855783 2.973692 2.901388 2.942635 3.100094 2.815751 3.055217 2.906878 2.911369 2.974351 2.798736 2.806644 2.673172 2.635966 2.710611 2.861743 2.714462 2.689735 2.750850 2.814197 2.789465 2.814954 2.605957 2.922177 2.775025 2.801483 2.824519 2.859740 2.800290 2.864166 2.936617 2.973774 3.185482 3.195750 2.933464 3.062154 3.926499 4.212538 13.852427 13.868464 13.873018 29.814755 57.408440 57.408611 57.404432 57.408972 57.411032 57.406700 57.406642 57.412578 57.404822 57.387151 57.388255 57.393298 57.393779 57.389256 57.392133 57.387801 57.402229 57.382414 57.384997 80.073657 80.072889 80.069892 495.340775 1.293032263016D+03 PT5936.600S Sat Sep 2 18:43:49 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.239241 -0.058804 -0.265483 -0.264516 -0.357430 -0.331872 -0.331229 -0.504112 -0.450201 -0.456374 -0.423582 0.599942 0.541878 -0.401288 -0.403240 -0.328382 -0.337199 -0.288637 -0.289559 -0.267409 -0.264340 -0.252686 -0.248573 0.191365 0.240392 0.192554 0.217522 0.200023 0.199818 0.227928 0.257406 0.201346 0.212585 0.212953 0.188721 0.215512 0.240917 0.263353 0.212854 0.244938 0.244206 0.246066 0.230164 0.233521 0.233893 0.235817 0.00000 -9.95239 -9.93503 -9.93463 -9.92809 -9.91451 -9.91147 -9.91123 -9.91068 -9.90882 -9.90833 -9.90736 -9.90672 -9.90639 -9.90580 -9.90538 -9.90326 -9.90257 -9.89513 -7.69433 -5.71733 -5.71286 -5.70338 -0.88116 -0.84529 -0.80088 -0.78156 -0.77726 -0.72788 -0.70383 -0.68893 -0.68188 -0.67778 -0.65978 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22733 0.97816 1.00700 1.07729 0.88298 1.80072 1.79948 1.79526 0.21047 0.21058 0.21154 0.72979 0.71489 0.65790 0.62902 0.58677 0.52626 1.15939 0.83091 0.82854 0.75366 0.90543 1.01835 1.08722 0.07699 0.17849 0.27244 1.15936 0.83106 0.83330 0.74824 0.92906 1.02508 1.08978 0.13716 0.22769 0.31354 1.15909 0.83112 0.80258 0.78234 0.97510 0.95201 1.16600 0.14022 0.10034 0.37737 1.17434 0.81419 0.73164 0.62848 0.81381 0.92132 0.89276 0.05829 0.17328 0.12588 1.17434 0.81418 0.73475 0.60595 0.90214 0.88064 0.84548 0.10671 0.12672 0.13295 1.17434 0.81418 0.73397 0.60729 0.84824 0.85773 0.92439 0.04756 0.13285 0.17407 1.17430 0.81414 0.72467 0.63721 0.90884 0.87253 0.87758 0.19586 0.13476 0.09484 1.17433 0.81423 0.73147 0.63255 0.84513 0.86165 0.92198 0.10399 0.14224 0.19445 1.17433 0.81423 0.73158 0.63022 0.89600 0.88011 0.85203 0.15174 0.14418 0.14610 1.17430 0.81420 0.73101 0.65808 0.89675 0.85984 0.88082 0.16675 0.09473 0.12952 1.17438 0.81396 0.76306 0.31249 0.85182 0.81829 0.90131 0.05248 -0.01599 -0.16927 1.17437 0.81396 0.76156 0.32365 0.81883 0.87227 0.88447 -0.00102 -0.01860 -0.10936 1.17438 0.81388 0.73834 0.66408 0.83208 0.92046 0.83288 0.21745 0.10554 0.05493 1.17438 0.81387 0.73837 0.66480 0.90935 0.83063 0.84603 0.10840 0.18324 0.07996 1.17434 0.81408 0.74991 0.52997 0.83616 0.91278 0.87875 0.19641 0.05596 0.18415 1.17433 0.81408 0.74960 0.52158 0.90090 0.85942 0.86951 0.04593 0.18428 0.20470 1.17438 0.81407 0.75340 0.53480 0.82599 0.89769 0.89142 0.14622 0.03975 0.19092 1.17438 0.81406 0.75342 0.53722 0.88559 0.85108 0.87870 0.04061 0.11590 0.21842 1.17441 0.81414 0.75398 0.53240 0.82007 0.90311 0.88280 0.21591 0.02540 0.11904 1.17441 0.81414 0.75355 0.53531 0.89333 0.85050 0.86269 0.05470 0.19591 0.11038 1.17439 0.81419 0.75268 0.52690 0.81955 0.92479 0.86717 0.16662 0.15948 0.05084 1.17439 0.81419 0.75277 0.52874 0.91275 0.84002 0.85857 0.16677 0.12269 0.08488 0.51282 0.29951 0.51303 0.26041 0.51021 0.29902 0.51512 0.26832 0.51752 0.28901 0.50938 0.29789 0.51383 0.28251 0.51297 0.24702 0.51045 0.29692 0.51556 0.27801 0.51560 0.27848 0.51090 0.30675 0.51618 0.27805 0.50931 0.24083 0.50724 0.22641 0.51677 0.24375 0.51747 0.23609 0.51427 0.23953 0.51421 0.23898 0.51603 0.25821 0.51606 0.25734 0.51551 0.25411 0.51543 0.25372 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 S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.213510 -0.111427 -0.294267 -0.286165 -0.334002 -0.323866 -0.314613 -0.434719 -0.422022 -0.420525 -0.406009 0.497468 0.479883 -0.354016 -0.349046 -0.332525 -0.324334 -0.268658 -0.269379 -0.241258 -0.244910 -0.256615 -0.255756 0.187668 0.226556 0.190771 0.216568 0.193469 0.192728 0.203662 0.240003 0.192632 0.206435 0.205918 0.182353 0.205766 0.249856 0.266352 0.239484 0.246440 0.246203 0.246803 0.225759 0.226597 0.230381 0.230847 0.00000 -5.26864139e-01 3.34667092e-01 -7.87164180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3392 0.8506 -2.0008 2.5534 -137.0393 -136.6485 -142.2760 8.6635 6.9748 -5.8484 1.6153 2.0061 -3.6213 8.6635 6.9748 -5.8484 -2.6233 -19.9654 -59.5848 -8.9764 9.7406 -28.3485 0.7087 1.4039 -23.2003 -3.6169 -6473.1083 -3032.7801 -1137.8786 493.7395 181.8636 280.2222 15.4246 -58.7542 60.9999 -1712.1511 -1377.8159 -708.6558 -73.2412 -2.0315 114.1451 0 -1298.8028433 3.995E-9 1.452E-5 1.200914,1.4914637,-2.6923776,6.441076,5.1855687,-4.3481062 C01 [X(C19H23N3S1)] -0.5268641 0.3346671 -0.7871642 @ -0.000008696 -0.000000547 -0.000007106 0.000006191 -0.000013165 -0.000030580 -0.000048541 0.000017222 0.000038603 0.000002086 0.000005233 0.000016036 0.000015192 0.000018663 0.000004249 -0.000016906 -0.000009854 0.000030045 0.000005286 0.000022380 0.000001145 -0.000032624 0.000010335 0.000028813 0.000046814 -0.000046928 0.000019912 0.000021680 0.000038403 -0.000043997 0.000005334 -0.000038095 -0.000000694 0.000015382 0.000018142 0.000007270 0.000006304 -0.000011103 0.000008356 -0.000016769 -0.000020854 -0.000014823 0.000007390 0.000015720 -0.000013754 -0.000007783 0.000007878 -0.000011569 -0.000008319 -0.000001895 -0.000006871 -0.000004842 -0.000017588 -0.000004052 0.000022043 0.000003559 0.000000113 -0.000006343 -0.000006380 -0.000002946 0.000008553 0.000008169 0.000002335 0.000008086 0.000022420 -0.000007555 -0.000021520 -0.000020308 -0.000001732 0.000002225 -0.000015870 0.000004966 0.000009348 0.000000755 -0.000002462 0.000004680 -0.000009455 -0.000010493 -0.000003957 0.000001797 0.000000148 -0.000004681 0.000001270 0.000009301 0.000001853 -0.000013533 -0.000003731 0.000014436 0.000005116 0.000008099 0.000013656 0.000002487 -0.000004670 -0.000011618 0.000018676 0.000007332 -0.000000599 0.000002778 -0.000006285 0.000003061 -0.000002918 0.000007188 -0.000006517 0.000006862 0.000020263 -0.000013725 0.000001302 0.000004639 -0.000002962 0.000009293 -0.000009242 0.000003254 -0.000007441 -0.000005178 -0.000002925 0.000000478 -0.000005127 0.000003549 0.000003763 0.000005023 -0.000006369 -0.000001248 -0.000011090 -0.000001362 -0.000000309 -0.000005544 -0.000001113 0.000005019 -0.000004102 0.000001458 -0.000004683 0.000003045 -0.000002411 -0.000001363 -0.000010807 0.000002721 -0.000004181 -0.000002467 302.2883999999998 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000151090 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2883999999998 0 1 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26486.inp" -scrdir="/scratch/" chk=000151090-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151090 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000093 0.082730 0.025386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.197880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2071.4312272283 284 656 284 87 87 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 46 46 46 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 0 302.2883999999998 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.359447 0.000000 7.591952 2.868597 0.000000 3.062063 3.684000 6.247310 0.000000 4.679020 1.483709 4.286994 3.073100 0.000000 5.255072 1.486624 2.459660 4.380133 2.481742 0.000000 6.820925 1.485115 2.458032 4.921634 2.478741 2.445786 0.000000 4.915057 2.516333 5.292116 2.516611 1.546414 3.801812 3.206323 0.000000 6.329226 2.478810 1.480286 5.344945 3.824483 1.539428 2.890295 4.926588 0.000000 7.685833 2.482673 1.478356 5.803710 3.826228 2.894769 1.540210 4.486986 2.451451 0.000000 4.452504 3.014384 5.578229 1.483745 2.553354 4.128761 3.930810 1.546076 4.992784 4.836272 0.000000 2.816543 4.071620 6.184651 1.429623 3.884192 4.385071 5.407802 3.696164 5.071663 5.985787 2.518237 0.000000 2.814634 4.755306 7.473240 1.428198 3.780933 5.436478 5.958532 3.099915 6.573643 7.017629 2.509704 2.472119 0.000000 1.837517 4.869627 6.829629 2.476555 4.615969 4.808651 6.313906 4.723534 5.535159 6.891059 3.791195 1.423515 2.975399 0.000000 1.837357 5.527674 8.150914 2.476514 4.530279 5.896770 6.854540 4.225315 7.091133 7.911761 3.787653 2.972722 1.423375 2.758344 0.000000 4.129808 4.343104 5.959028 2.492322 4.575951 4.659053 5.494299 4.335378 4.925680 5.730336 2.964740 1.422255 3.694448 2.435487 4.345382 0.000000 4.127579 5.494930 8.294346 2.489331 4.391399 6.418200 6.473173 3.313159 7.575454 7.627358 2.944186 3.698376 1.422232 4.354126 2.435856 4.708845 0.000000 2.812942 5.743719 7.236390 3.773062 5.753311 5.430127 7.156732 5.977731 5.850887 7.489111 4.962343 2.470408 4.343585 1.408552 4.025426 2.820268 5.684367 0.000000 2.813941 6.766110 9.453340 3.771754 5.624921 7.160177 8.032799 5.233962 8.423721 9.182822 4.955941 4.338490 2.469636 4.025102 1.408110 5.669426 2.820464 5.155034 0.000000 4.644493 5.275395 6.381587 3.781696 5.700209 5.262133 6.415713 5.664331 5.236327 6.403028 4.357012 2.465221 4.870615 2.809631 5.248745 1.411511 5.970909 2.437565 6.531548 0.000000 4.643299 6.724099 9.564795 3.779277 5.492733 7.581021 7.692642 4.510902 8.825227 8.926242 4.340067 4.871067 2.465182 5.255714 2.810032 5.963505 1.411634 6.544008 2.438037 7.138765 0.000000 4.134092 5.916567 7.017047 4.290893 6.221408 5.628354 7.197256 6.378849 5.699063 7.261103 5.197045 2.861374 5.142649 2.446028 5.130596 2.453079 6.391817 1.414133 6.324996 1.412525 7.398834 0.000000 4.134143 7.292540 10.099935 4.288664 6.041132 7.918602 8.407270 5.355032 9.213607 9.642118 5.185640 5.138536 2.860605 5.132938 2.445843 6.376889 2.452844 6.329879 1.414374 7.388740 1.412457 7.378513 0.000000 5.361782 2.164316 4.591621 4.048521 1.118074 2.971354 2.655949 2.188120 4.351410 4.144032 3.516106 4.941427 4.517491 5.566457 5.161352 5.691089 4.955959 6.718835 6.085191 6.801241 5.884978 7.265524 6.404754 0.000000 3.661982 2.107269 4.767921 2.705210 1.106058 2.531829 3.390658 2.163416 3.984594 4.583249 2.768012 3.365077 3.283616 3.809808 3.741668 4.298200 4.161250 4.963481 4.866402 5.327362 5.176130 5.620248 5.487725 1.787948 0.000000 5.731075 2.165377 2.734603 5.171481 2.824085 1.118552 2.749464 4.317706 2.172343 3.323105 4.938291 5.298712 6.056963 5.587170 6.401800 5.713621 6.987066 6.234032 7.558747 6.312389 8.041620 6.562697 8.308568 2.894337 2.867714 0.000000 4.274075 2.115371 3.417902 3.865364 2.670747 1.105416 3.394956 3.907111 2.175689 3.883695 3.993716 3.672730 4.862566 3.857484 5.130030 4.108351 6.006278 4.438729 6.410071 4.623419 7.118840 4.783067 7.305127 3.324495 2.260166 1.804535 0.000000 7.144159 2.124017 3.414628 4.875413 2.677265 3.401904 1.105737 2.855595 3.882783 2.173352 3.649100 5.560008 5.836542 6.626978 6.895879 5.626392 6.121021 7.573366 8.009191 6.691078 7.335303 7.599542 8.205167 2.833846 3.735885 3.761406 4.222400 0.000000 7.255929 2.157877 2.735271 5.654938 2.812540 2.742324 1.119293 3.767910 3.318540 2.175244 4.759940 6.209387 6.546659 6.983065 7.330155 6.444326 7.033478 7.852871 8.423823 7.347705 8.145249 8.012364 8.791802 2.540973 3.676401 2.570946 3.749923 1.800806 0.000000 6.012705 2.790084 5.244601 3.445675 2.195162 4.241457 2.942970 1.108058 5.180177 4.186443 2.161264 4.565656 4.061089 5.706452 5.270478 4.964645 4.029647 6.903783 6.221581 6.292258 5.193846 7.158427 6.191707 2.560472 3.091393 4.719191 4.587146 2.241548 3.522892 0.000000 4.836963 3.455474 6.273816 2.772161 2.174167 4.611779 4.132965 1.105722 5.872452 5.507815 2.202954 4.129160 2.804231 4.999224 3.847211 4.994433 2.712017 6.353108 4.616305 6.342542 3.697296 6.934642 4.555002 2.460162 2.506874 4.979189 4.604563 3.751959 4.507354 1.777122 0.000000 6.127728 2.748329 2.173073 4.954299 4.081771 2.163357 3.320118 4.914543 1.118121 2.762785 4.638704 4.488339 6.287141 5.042106 6.866364 4.087880 7.313389 5.241004 8.250516 4.287729 8.620908 4.880740 9.045485 4.830182 4.196719 3.083973 2.449541 4.121366 4.022993 5.189204 5.916522 0.000000 6.603527 3.432992 2.117747 6.086919 4.643092 2.174379 3.878801 5.862280 1.105458 3.401059 5.921512 5.665737 7.259045 5.886631 7.600996 5.553719 8.358281 6.015058 8.911276 5.646135 9.555406 5.883292 9.814106 5.088356 4.625095 2.461768 2.530793 4.920552 4.112846 6.198463 6.742666 1.803717 0.000000 8.735648 3.435542 2.116790 6.770338 4.642253 3.881142 2.175347 5.216408 3.402040 1.105810 5.692004 7.035449 7.940428 7.978231 8.884467 6.754029 8.436747 8.591327 10.117800 7.435203 9.712819 8.335944 10.496094 4.776682 5.494550 4.114300 4.920502 2.524070 2.465313 4.729326 6.186807 3.775809 4.221224 0.000000 7.605072 2.758156 2.172261 5.481280 4.089681 3.331269 2.165424 4.450891 2.765894 1.118923 4.464983 5.562800 6.783916 6.587391 7.766719 5.085944 7.376416 7.124068 9.076444 5.731820 8.736671 6.736562 9.514271 4.638036 4.808445 4.032810 4.127657 2.451301 3.087621 4.133328 5.537428 2.606823 3.776018 1.803830 0.000000 5.198314 3.960184 6.381932 2.155813 3.515614 5.165248 4.643935 2.202845 5.918697 5.475147 1.110057 3.153407 2.850821 4.484936 4.252562 3.381860 2.822550 5.612123 5.261200 4.777951 4.190261 5.741760 5.244644 4.364114 3.822770 5.980554 5.081757 4.139804 5.507712 2.435007 2.622657 5.483246 6.889642 6.225023 4.974937 0.000000 4.848416 2.533323 4.737604 2.097584 2.665999 3.581412 3.407220 2.129073 4.168679 4.026692 1.101767 2.548046 3.402953 3.868946 4.546935 2.536355 4.008784 4.823122 5.823486 3.822753 5.410809 4.808413 6.190906 3.714718 2.976458 4.529211 3.551244 3.258339 4.381499 2.498295 3.067093 3.691442 5.134688 4.935160 3.525805 1.792321 0.000000 8.401711 3.850971 1.027587 7.080226 5.294160 3.379292 3.378221 6.237384 2.104673 2.102677 6.412574 6.895397 8.357978 7.521279 9.034667 6.508701 9.198295 7.782714 10.363625 6.768149 10.495932 7.415121 11.037227 5.616588 5.752773 3.641744 4.238895 4.235034 3.644421 6.141903 7.247223 2.563623 2.410735 2.411104 2.560115 7.161578 5.494726 0.000000 4.999217 4.249133 5.811054 2.733939 4.569305 4.838064 5.175067 4.096518 5.011156 5.345095 2.659729 2.183495 3.996587 3.433051 4.925984 1.093677 4.750000 3.913221 6.214133 2.167123 6.086197 3.436263 6.722055 5.673433 4.550867 5.920193 4.520805 5.138321 6.210377 4.505901 4.849253 4.141901 5.790397 6.284600 4.568202 2.831281 2.085276 6.333253 0.000000 4.995511 5.358562 8.093544 2.728961 4.361108 6.472940 6.143071 3.010044 7.534337 7.257747 2.625957 4.005861 2.182879 4.939234 3.433270 4.760815 1.093843 6.237303 3.914029 6.106759 2.168258 6.748930 3.437046 4.928724 4.399947 7.089317 6.221566 5.629501 6.767239 3.462028 2.523713 7.240139 8.416509 7.984807 6.939114 2.159408 3.684162 8.971160 4.548567 0.000000 2.924670 6.541010 7.959130 4.642208 6.485769 6.071182 7.982094 6.819677 6.520980 8.337259 5.914806 3.454097 5.002884 2.167017 4.391884 3.915421 6.350798 1.095331 5.336279 3.436304 7.047404 2.184711 6.621738 7.370500 5.591483 6.755004 5.013541 8.463525 8.591543 7.797556 7.106184 6.005357 6.534866 9.442927 8.050443 6.593225 5.836006 8.492594 5.008239 7.021403 0.000000 2.927259 7.482879 10.071214 4.641450 6.375680 7.701072 8.801979 6.164943 8.961120 9.929150 5.910724 4.996997 3.453374 4.389928 2.166593 6.334218 3.915594 5.332827 1.095250 7.031589 3.436578 6.612677 2.184800 6.790377 5.510031 8.031434 6.867312 8.871100 9.137072 7.188609 5.568187 8.819950 9.336313 10.890109 9.866095 6.289141 6.708724 10.968045 6.997413 5.009153 5.287624 0.000000 5.739772 5.800322 6.530221 4.658769 6.407221 5.806259 6.771318 6.330065 5.515085 6.531707 4.997089 3.450342 5.808089 3.905194 6.289994 2.169080 6.807530 3.434108 7.563949 1.095613 8.014956 2.179149 8.355297 7.509942 6.165107 6.888642 5.307405 7.018783 7.759363 6.817991 7.094749 4.460414 5.922288 7.496330 5.739117 5.296968 4.321321 6.770943 2.481456 6.817765 4.348847 8.090975 0.000000 5.738139 7.419689 10.262204 4.656140 6.170929 8.393366 8.246973 5.047916 9.630573 9.507673 4.976764 5.810460 3.450415 6.299345 3.905594 6.802859 2.169303 7.580838 3.434712 8.019440 1.095631 8.370884 2.179319 6.471906 5.996302 8.832769 8.020768 7.766957 8.679449 5.549582 4.172245 9.435569 10.415490 10.216288 9.308003 4.640867 6.065767 11.195317 6.798140 2.483106 8.111560 4.349269 8.835587 0.000000 4.989988 6.808799 7.598434 5.385551 7.214243 6.382121 8.045742 7.439855 6.273574 7.968296 6.265074 3.956056 6.209400 3.437609 6.110036 3.447745 7.456025 2.179589 7.240811 2.185035 8.423034 1.094697 8.336558 8.242288 6.605934 7.285719 5.546223 8.505043 8.848682 8.197502 8.017741 5.434506 6.313227 9.024519 7.431331 6.791501 5.815208 7.881800 4.341751 7.821900 2.519381 7.430717 2.521870 9.397317 0.000000 4.990439 8.318229 11.134530 5.383324 7.021773 8.926929 9.405408 6.348441 10.253828 10.678055 6.253621 6.204522 3.955285 6.111984 3.437339 7.438813 3.447467 7.245086 2.179763 8.410456 2.184748 8.335080 1.094689 7.295123 6.466986 9.257523 8.308820 9.185878 9.735691 7.143751 5.477985 10.115062 10.830566 11.511708 10.577237 6.266611 7.273110 12.083476 7.791473 4.342710 7.439845 2.519423 9.378234 2.521789 9.254918 0.000000 C19H23N3S 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 0 302.2883999999998 AuxInfo=1/0/N:20,21,22,23,8,16,17,18,19,9,10,5,11,6,7,12,13,14,15,3,2,4,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3/rA:46SNNNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s3s6;s3s7;s4s8;s4;s4;s1s12;s1s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488031 0.1703109 0.1359121 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= 17766 NPrTT= 88961 LenC2= 15671 LenP2D= 48734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 272 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1298.41483512803 -1298.47707560129 -0.062240473258 -1298.72008131917 -0.243005717884 -1298.69822249303 0.021858826140 -1298.79923587203 -0.101013379006 -1298.80204148191 -0.002805609876 -1298.80231845305 -0.000276971138 -1298.80245549635 -0.000137043299 -1298.80246375734 -0.000008260990 -1298.80266364612 -0.000199888782 -1298.80266405244 -0.000000406320 -1298.80266408626 -0.000000033825 -1298.80266427073 -0.000000184464 -1298.80266428009 -0.000000009359 -1298.80266428045 -0.000000000360 -1298.80266428054 -0.000000000095 -1298.80266428061 -0.000000000068 -1298.80266428 17 1.293033025579e+03 -7.181574026621e+03 2.518307109533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770163. IVT= 265058 IEndB= 265058 NGot= 2818572288 MDV= 1999376546 LenX= 1999376546 LenY= 1999295449 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518627. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.65D+02 7.58D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.87D+01 2.00D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 8.82D-01 1.35D-01. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.19D-04 1.53D-03. 82 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.96D-08 1.46D-05. 8 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 5.45D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.97D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.781 -49.997 271.416 -35.797 -14.093 189.681 420.059 -101.134 510.134 -99.807 -50.510 392.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4503S Sat Sep 2 18:53:31 2017 -88.09286 -14.03076 -13.98198 -13.97445 -9.95252 -9.95238 -9.93503 -9.93461 -9.92810 -9.91450 -9.91146 -9.91124 -9.91067 -9.90881 -9.90831 -9.90735 -9.90671 -9.90638 -9.90579 -9.90538 -9.90325 -9.90256 -9.89514 -7.69431 -5.71730 -5.71284 -5.70335 -0.88116 -0.84528 -0.80088 -0.78154 -0.77725 -0.72787 -0.70383 -0.68893 -0.68189 -0.67778 -0.65978 -0.63660 -0.61468 -0.58914 -0.56778 -0.56631 -0.54654 -0.54268 -0.51808 -0.50542 -0.48890 -0.48650 -0.46242 -0.44991 -0.42924 -0.42699 -0.42062 -0.41299 -0.40595 -0.40234 -0.40003 -0.39394 -0.38889 -0.38756 -0.37574 -0.37234 -0.36020 -0.35727 -0.34933 -0.34117 -0.33516 -0.32713 -0.32585 -0.31644 -0.31295 -0.31005 -0.30495 -0.30041 -0.29793 -0.28865 -0.28312 -0.27855 -0.26513 -0.25545 -0.22834 -0.22578 -0.19670 -0.16419 -0.16034 -0.15834 -0.04393 -0.03877 -0.03635 -0.01899 0.01077 0.03368 0.06454 0.08499 0.08736 0.09324 0.09533 0.10044 0.10143 0.10719 0.11357 0.12205 0.12479 0.12710 0.13185 0.13357 0.13735 0.13855 0.14334 0.14501 0.15078 0.15201 0.15483 0.15940 0.16544 0.17485 0.17746 0.18292 0.18842 0.19192 0.19873 0.20102 0.20962 0.21248 0.21407 0.21817 0.22854 0.23036 0.23089 0.23427 0.23964 0.25122 0.25586 0.26165 0.26948 0.27139 0.28698 0.29153 0.29412 0.30142 0.30996 0.31976 0.32317 0.32562 0.33388 0.33674 0.34133 0.34400 0.34987 0.35188 0.35938 0.36337 0.36436 0.36579 0.36933 0.37425 0.37749 0.38095 0.38641 0.39240 0.39914 0.39986 0.40273 0.40794 0.41502 0.41794 0.41952 0.42757 0.43332 0.44292 0.44417 0.45488 0.46306 0.47207 0.47615 0.47995 0.48520 0.49259 0.50269 0.50613 0.51767 0.52917 0.53923 0.55038 0.55583 0.56346 0.56673 0.58886 0.59381 0.60836 0.61133 0.61901 0.62213 0.63264 0.65321 0.67137 0.67719 0.69702 0.71347 0.71756 0.72112 0.73602 0.75469 0.77150 0.81292 0.81952 0.83921 0.85053 0.85734 0.87587 0.87768 0.89755 0.90592 0.92352 0.92429 0.93060 0.94248 0.94590 0.96203 0.96668 0.98392 0.98854 1.00249 1.00902 1.01912 1.02048 1.02932 1.05920 1.07431 1.10993 1.12241 1.12510 1.12712 1.13376 1.14235 1.14617 1.16176 1.17382 1.18563 1.21221 1.22217 1.22534 1.23555 1.25620 1.26962 1.28222 1.30661 1.33887 1.36550 1.40992 1.46558 1.47241 1.48830 1.49102 1.57060 1.61278 5.13782 5.16506 5.26382 7.51066 22.27613 22.34409 22.48967 22.53831 22.54838 22.56907 22.57045 22.57964 22.59041 22.60644 22.64194 22.65855 22.66785 22.67295 22.67505 22.68532 22.70207 22.77963 22.78673 31.49833 31.54921 31.58480 191.77789 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 S N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.213628 -0.111398 -0.294266 -0.286329 -0.334131 -0.323937 -0.314288 -0.434592 -0.421803 -0.420760 -0.406224 0.497998 0.480082 -0.354206 -0.349436 -0.332485 -0.324326 -0.268683 -0.269334 -0.241257 -0.244860 -0.256642 -0.255768 0.187701 0.226560 0.190772 0.216555 0.193415 0.192636 0.203637 0.239995 0.192564 0.206397 0.205968 0.182363 0.205802 0.249898 0.266351 0.239445 0.246479 0.246179 0.246775 0.225760 0.226550 0.230384 0.230833 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 S N N N C C C C C C C C C C C C C C C C C C C 0.213628 -0.111398 -0.027915 -0.286329 0.080130 0.083390 0.071763 0.009040 -0.022842 -0.032429 0.049476 0.497998 0.480082 -0.354206 -0.349436 -0.093040 -0.077846 -0.022505 -0.022560 -0.015497 -0.018311 -0.026259 -0.024935 0.00000 -5.87333989e-01 -3.13716342e-01 7.52137526e-01 2.56781471e+02 -4.99968669e+01 2.71416307e+02 -3.57966422e+01 -1.40927625e+01 1.89680807e+02 -19.7446 -11.1329 -8.0573 -0.0018 -0.0008 0.0006 9.0010 11.5887 23.2647 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1111 10.1993 23.2064 53.1008 57.6643 73.5808 113.1981 133.5514 154.6270 186.9780 226.2560 242.5648 247.9880 267.7739 305.6029 322.7573 328.4808 346.3031 365.6490 394.7684 397.9613 417.3705 421.8142 436.3328 442.5010 461.2183 479.6856 512.7485 526.4039 533.4592 541.1247 575.9381 613.1712 657.9264 673.3781 685.2124 716.6353 718.1426 724.4942 744.4195 749.6202 754.3887 818.1462 843.6243 848.9196 854.1870 864.4376 871.2147 891.2095 914.7452 928.7164 931.3569 969.0517 970.6277 974.8418 996.6936 1020.7432 1033.3865 1035.0935 1043.6924 1049.8330 1053.2609 1064.2053 1078.9735 1094.1506 1103.4325 1121.3569 1129.0739 1138.7545 1142.1144 1163.9924 1171.4727 1174.0445 1189.5517 1197.1061 1213.6549 1246.1616 1247.7425 1262.7118 1270.6353 1280.3537 1293.9687 1302.3484 1315.5963 1323.2265 1332.9645 1346.5773 1358.7190 1362.3794 1374.8057 1380.7816 1381.9499 1387.5348 1426.9095 1430.1705 1443.6814 1448.4095 1453.7326 1454.3723 1458.8378 1462.5501 1464.6705 1475.3023 1476.3039 1485.3105 1566.1689 1580.8784 1583.6260 1610.5018 2857.5453 2866.5041 2871.7879 2876.4621 2886.7158 2955.2794 2993.6585 3028.4862 3031.3455 3036.2112 3037.8929 3042.1256 3051.3694 3076.1251 3130.6273 3131.1027 3141.1816 3141.3948 3157.5403 3158.8752 3169.9262 3170.9138 3458.4161 3.4471 5.4411 3.9956 4.6160 5.3898 4.2551 3.7778 4.2698 3.9200 3.5252 4.5952 2.9731 2.5821 2.5471 2.8822 2.8196 4.0673 2.9832 3.2178 3.0707 3.7624 4.1603 4.3391 3.2165 3.3933 2.8382 3.0652 2.4364 4.0355 4.8927 1.9681 3.7457 5.3227 5.9264 6.2397 1.7183 3.4215 3.8729 3.4102 3.2031 1.3264 1.3855 1.8260 1.5082 1.4106 1.3645 2.9491 3.4260 2.7423 2.2000 1.3753 1.3725 1.3125 1.4044 1.8685 2.4772 6.8213 2.9796 2.9014 2.1945 1.8126 1.8718 1.8327 2.7821 2.7005 2.3924 1.6603 2.2045 2.4588 1.6121 3.2631 1.0609 1.0725 1.1123 1.1249 1.3797 2.4119 1.4184 1.4328 1.3697 1.8054 1.2931 1.2826 1.2601 1.7603 1.4207 1.4020 1.6025 1.4314 3.5236 1.4089 8.5723 1.4349 2.2946 2.3261 1.3251 1.0912 1.0839 1.1477 2.1382 1.1544 1.1051 1.2896 1.6363 1.2619 6.0866 6.7926 6.6308 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