Gaussian 09 GINC-KIMIK2026 CBGUSER 000005466 EM64L-G09RevD.01 14-Apr-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 350.34949999999975 0 1 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21795.inp" -scrdir="/scratch/" chk=000005466.chk nprocshared=4 mem=7GB #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 000005466 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 16 24 17 25 13 40 13 7 10 11 7 8 13 26 27 28 9 29 30 10 31 32 33 34 12 35 36 14 37 38 15 39 16 17 18 19 20 22 21 23 24 41 25 42 43 44 45 46 47 48 49 50 1.7005 1.7123 1.6984 1.7123 1.3555 0.9809 1.2221 1.4701 1.4695 1.4628 1.5328 1.5275 1.498 1.0986 1.098 1.0991 1.5246 1.0965 1.0979 1.5292 1.096 1.0976 1.0979 1.092 1.5282 1.0985 1.0978 1.508 1.0977 1.088 1.3525 1.091 1.4373 1.4417 1.362 1.3592 1.4247 1.4842 1.4247 1.4841 1.3775 1.0827 1.3775 1.0827 1.0944 1.0955 1.0946 1.0955 1.0946 1.0945 1.0808 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 16 17 13 7 7 10 7 7 7 8 8 13 5 5 5 6 6 27 6 6 6 9 9 29 8 8 8 10 10 31 5 5 5 9 9 33 5 5 5 12 12 35 11 11 11 14 14 37 3 3 4 12 12 15 14 14 16 1 1 15 2 2 15 16 16 20 17 17 21 18 18 24 19 19 25 18 18 18 43 43 44 19 19 19 46 46 47 1 1 20 2 2 21 1 2 3 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 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 24 25 40 10 11 11 8 13 26 13 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 4 6 6 15 39 39 16 17 17 15 18 18 15 19 19 20 22 22 21 23 23 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 20 49 49 21 50 50 91.07 90.9394 111.9235 111.1666 110.4989 110.4854 111.2053 109.3118 108.0411 109.9075 109.805 108.5088 111.0492 109.6726 110.1523 108.5221 110.6271 106.7035 110.3696 110.4128 110.1966 109.8683 109.4764 106.4382 111.3236 109.6023 109.4272 109.7874 109.6548 106.9436 111.137 111.062 112.6004 109.7718 104.3545 107.6513 110.2565 111.0751 109.4898 110.2204 108.6532 107.0601 110.9693 109.5638 112.7411 107.7599 109.3302 106.2538 124.2696 110.6802 125.0501 128.1941 113.8431 117.9618 120.059 117.6347 122.3062 118.106 113.5826 128.3113 117.9738 113.8606 128.1656 111.2467 125.5789 123.1743 111.0996 125.7312 123.1692 112.0628 124.9415 122.9957 112.0624 124.9462 122.9914 110.409 110.9816 111.7783 107.7094 108.7027 107.1061 110.9761 111.8088 110.4199 107.0883 107.689 108.7025 112.0379 120.3454 127.6168 112.038 120.3368 127.6252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 24 24 16 16 25 25 17 17 40 40 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 8 8 26 26 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 14 14 17 17 14 14 16 16 1 1 15 15 2 2 15 15 16 16 22 22 16 16 16 20 20 20 17 17 23 23 17 17 17 21 21 21 18 18 41 41 19 19 42 42 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 16 16 24 24 17 17 25 25 13 13 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 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 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 15 18 20 49 15 19 21 50 4 6 6 27 28 6 27 28 9 33 34 9 33 34 12 35 36 12 35 36 5 27 28 5 27 28 5 27 28 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 14 37 38 14 37 38 14 37 38 15 39 15 39 15 39 16 17 16 17 1 18 1 18 2 19 2 19 20 22 20 22 21 23 21 23 24 41 24 41 43 44 45 43 44 45 25 42 25 42 46 47 48 46 47 48 1 49 1 49 2 50 2 50 179.9993 -0.0082 0.0008 179.9933 179.9965 -0.0102 0.0085 -179.9963 0.0167 179.89 -59.1169 -179.0555 63.7931 177.8298 57.8912 -59.2601 59.1608 -63.3545 175.8306 -177.7781 59.7066 -61.1084 -174.969 62.5482 -55.4798 61.5826 -60.9003 -178.9283 55.9194 176.5403 -66.7164 177.4509 -61.9283 54.815 -64.6505 55.9704 172.7137 -52.4403 -174.1082 68.5935 -173.6235 64.7086 -52.5897 67.0842 -54.5838 -171.882 148.8601 -31.2679 -88.8272 91.0448 31.2549 -148.8731 52.4948 174.1485 -68.874 174.4845 -63.8618 53.1156 -68.9672 52.6865 169.6639 -56.0127 67.2454 -177.6297 -177.5587 -54.3006 60.8243 65.2233 -171.5187 -56.3937 179.149 60.2758 -57.8257 -57.8671 -176.7403 65.1582 59.1536 -59.7196 -177.8211 119.669 -60.7104 -120.3772 59.2435 -5.3016 174.319 -179.9988 0.1347 0.394 -179.4725 -89.8702 90.1386 89.9899 -90.0013 -90.1413 89.8665 89.9955 -89.9967 0.0132 -179.9831 -179.9953 0.0084 0.0091 -179.9835 -179.9984 0.0089 -0.0124 -179.9616 179.9839 0.0348 83.0657 -157.5739 -38.0713 -96.9301 22.4302 141.9328 -0.0025 -179.9759 179.9903 0.017 -157.7915 -38.2948 82.8701 22.2167 141.7134 -97.1217 0.0064 -179.9854 179.9567 -0.0352 -0.005 -179.9998 179.969 -0.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 107551 LenC2= 17667 LenP2D= 53035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.49D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00154 0.00217 0.00432 0.00579 0.00632 0.00653 0.00813 0.00984 0.01131 0.01224 0.01591 0.01661 0.01793 0.01842 0.01918 0.01976 0.02032 0.02106 0.02182 0.02188 0.02277 0.02280 0.02345 0.02446 0.02783 0.03189 0.03365 0.03649 0.03952 0.04116 0.04292 0.04304 0.04347 0.04603 0.04650 0.04989 0.05159 0.05481 0.05518 0.05595 0.05691 0.05981 0.06231 0.07222 0.07267 0.07360 0.07386 0.07395 0.07810 0.08096 0.08945 0.09059 0.09128 0.09254 0.09418 0.09432 0.12134 0.12719 0.13031 0.14236 0.14401 0.15295 0.15800 0.15931 0.15958 0.15997 0.16007 0.16011 0.16030 0.16069 0.16082 0.16154 0.16318 0.17111 0.18573 0.20367 0.20775 0.21109 0.22085 0.22549 0.22976 0.23124 0.24055 0.24911 0.24941 0.25103 0.25357 0.25551 0.25784 0.26855 0.27801 0.28046 0.29128 0.29137 0.29526 0.30115 0.31651 0.32390 0.32963 0.33274 0.33691 0.33775 0.33830 0.33856 0.33896 0.33908 0.33921 0.33942 0.33971 0.34083 0.34119 0.34145 0.34175 0.34200 0.34261 0.34298 0.34328 0.34388 0.34415 0.34590 0.34654 0.34740 0.34989 0.35099 0.35660 0.35678 0.35816 0.35895 0.35899 0.36191 0.39161 0.39982 0.40755 0.41148 0.43763 0.47543 0.47782 0.51169 0.52226 0.53010 0.53466 0.56456 0.93449 RFO step: Lambda=-4.54710684D-08. 1 2 3 0.00122270 0.00000115 0.00000000 0.00000078 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.45034 3.37798 3.44944 3.38047 2.65775 1.88184 2.36587 2.80441 2.80899 2.80552 2.91776 2.94447 2.86403 2.09412 2.08780 2.11563 2.91631 2.08595 2.09557 2.91262 2.09099 2.09163 2.12184 2.08540 2.92919 2.11739 2.09320 2.85365 2.09823 2.08691 2.60494 2.07910 2.79157 2.79816 2.64681 2.64141 2.73556 2.86252 2.73776 2.85980 2.61460 2.06701 2.61347 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1.89342 1.86404 1.94358 1.86733 1.93658 1.93342 1.91482 1.86623 2.11857 1.94087 2.22374 2.21528 2.02062 2.04703 2.09926 2.12355 2.06036 2.07315 1.93384 2.27611 2.08450 1.93470 2.26396 1.96687 2.18974 2.12594 1.96897 2.17566 2.13793 1.99854 2.13909 2.14545 1.99580 2.14076 2.14653 1.92702 1.94922 1.94661 1.87090 1.89251 1.87467 1.94507 1.94370 1.93039 1.87760 1.87341 1.89098 1.94925 2.08243 2.25138 1.95025 2.08137 2.25150 3.11826 -0.01080 0.00919 3.13553 3.13746 -0.01072 0.00948 3.14028 -0.00384 3.13562 -1.06064 3.12162 1.05918 3.00594 0.90503 -1.15742 1.04288 -1.07745 -3.13257 -3.03317 1.12968 -0.92544 -2.82035 1.30700 -0.73386 1.26321 -0.89263 -2.93349 1.02007 3.10899 -1.13442 -3.09818 -1.00926 1.03052 -1.03307 1.05585 3.09563 -0.95551 -3.08900 1.13924 -3.11638 1.03332 -1.02162 1.11043 -1.02306 -3.07800 2.98838 -0.15550 -1.13869 2.00061 0.91417 -2.22972 0.93677 3.05461 -1.16479 3.05637 -1.10898 0.95480 -1.15063 0.96720 3.03099 -0.98535 1.14965 -3.08681 -3.10906 -0.97407 1.07266 1.12373 -3.02446 -0.97773 3.04405 0.92902 -1.10077 -1.05905 3.10911 1.07932 0.96687 -1.14816 3.10524 2.31926 -0.79708 -1.88796 1.27888 0.16841 -2.94793 -3.00118 0.14284 0.11483 -3.02434 -2.42939 0.69682 0.70986 -2.44711 -2.18349 0.96610 0.96048 -2.17311 0.00980 -3.09399 -3.11737 0.06202 0.00940 -3.09483 -3.13966 0.03930 -0.00297 -3.12901 3.10240 -0.02364 2.45873 -1.74457 0.35333 -0.64182 1.43806 -2.74722 -0.00230 -3.12929 3.10285 -0.02413 -1.83565 0.26116 2.36497 1.34678 -2.83960 -0.73579 -0.00552 -3.13000 3.12046 -0.00402 -0.00612 -3.13559 3.12081 -0.00866 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.005091 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456926e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 16 24 17 25 13 40 13 7 10 11 7 8 13 26 27 28 9 29 30 10 31 32 33 34 12 35 36 14 37 38 15 39 16 17 18 19 20 22 21 23 24 41 25 42 43 44 45 46 47 48 49 50 1.8258 1.7876 1.8254 1.7889 1.4064 0.9958 1.252 1.484 1.4865 1.4846 1.544 1.5581 1.5156 1.1082 1.1048 1.1195 1.5432 1.1038 1.1089 1.5413 1.1065 1.1068 1.1228 1.1035 1.5501 1.1205 1.1077 1.5101 1.1103 1.1043 1.3785 1.1002 1.4772 1.4807 1.4006 1.3978 1.4476 1.5148 1.4488 1.5133 1.3836 1.0938 1.383 1.0937 1.105 1.1074 1.1034 1.1074 1.1025 1.105 1.0885 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 16 17 13 7 7 10 7 7 7 8 8 13 5 5 5 6 6 27 6 6 6 9 9 29 8 8 8 10 10 31 5 5 5 9 9 33 5 5 5 12 12 35 11 11 11 14 14 37 3 3 4 12 12 15 14 14 16 1 1 15 2 2 15 16 16 20 17 17 21 18 18 24 19 19 25 18 18 18 43 43 44 19 19 19 46 46 47 1 1 20 2 2 21 1 2 3 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 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 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 24 25 40 10 11 11 8 13 26 13 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 4 6 6 15 39 39 16 17 17 15 18 18 15 19 19 20 22 22 21 23 23 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 20 49 49 21 50 50 90.3108 90.2394 108.9774 111.0364 111.8299 112.8182 110.4855 110.9664 108.6436 111.3725 107.4498 107.7806 110.1335 108.7013 112.2297 109.8363 108.8622 107.0156 109.3058 109.8579 109.0799 111.1732 109.7668 107.6198 111.1497 109.9992 109.6097 109.4188 108.8841 107.7051 110.9448 110.7006 108.9865 109.264 109.5969 107.2703 112.7286 111.7759 107.5621 109.2553 108.4784 106.8027 111.3533 106.9849 110.9665 110.7803 109.7112 106.9258 121.3859 111.2005 127.4135 126.9263 115.7697 117.2899 120.286 121.6602 118.0536 118.7813 110.8003 130.4136 119.4337 110.8512 129.7138 112.6945 125.4561 121.8132 112.8137 124.6582 122.4926 114.5068 122.562 122.925 114.3504 122.655 122.989 110.4131 111.6846 111.5272 107.1972 108.4339 107.407 111.4391 111.3737 110.6016 107.5851 107.3379 108.3381 111.6832 119.3135 128.9962 111.741 119.2507 129.0049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 24 24 16 16 25 25 17 17 40 40 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 8 8 8 13 13 13 26 26 26 7 7 7 13 13 13 26 26 26 7 7 8 8 26 26 6 6 6 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 11 11 37 37 38 38 12 12 39 39 14 14 17 17 14 14 16 16 1 1 15 15 2 2 15 15 16 16 22 22 16 16 16 20 20 20 17 17 23 23 17 17 17 21 21 21 18 18 41 41 19 19 42 1 1 1 1 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 16 16 24 24 17 17 25 25 13 13 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 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 22 22 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 15 18 20 49 15 19 21 50 4 6 6 27 28 6 27 28 9 33 34 9 33 34 12 35 36 12 35 36 5 27 28 5 27 28 5 27 28 9 29 30 9 29 30 9 29 30 3 4 3 4 3 4 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 14 37 38 14 37 38 14 37 38 15 39 15 39 15 39 16 17 16 17 1 18 1 18 2 19 2 19 20 22 20 22 21 23 21 23 24 41 24 41 43 44 45 43 44 45 25 42 25 42 46 47 48 46 47 48 1 49 1 49 2 50 2 178.6698 -0.6138 0.5343 179.6526 179.7666 -0.6162 0.5382 179.9362 -0.219 179.6564 -60.7699 178.8546 60.6841 172.2416 51.8661 -66.3044 59.7461 -61.7392 -179.4911 -173.8095 64.7052 -53.0467 -161.6222 74.8488 -42.0837 72.3586 -51.1704 -168.1029 58.4495 178.1386 -64.9901 -177.5102 -57.8211 59.0501 -59.1887 60.5004 177.3717 -54.7492 -176.9862 65.2733 -178.5556 59.2073 -58.5331 63.6205 -58.6166 -176.357 171.1998 -8.9342 -65.267 114.5991 52.3571 -127.7769 53.6723 175.0153 -66.7407 175.1167 -63.5403 54.7037 -65.9275 55.4155 173.6595 -56.4488 65.8756 -176.8501 -178.1309 -55.8065 61.4678 64.3921 -173.2835 -56.0092 174.3547 53.1749 -63.123 -60.7295 178.0908 61.7928 55.3479 -65.8318 177.8703 132.9821 -45.606 -108.0819 73.33 9.7401 -168.8481 -171.9972 8.1419 6.5721 -173.2888 -139.2119 39.9085 40.6539 -140.2257 -125.078 55.387 55.0581 -124.4769 0.5453 -177.2889 -178.63 3.5358 0.5465 -177.3253 -179.8869 2.2413 -0.1467 -179.2715 177.7773 -1.3475 140.9763 -99.8486 20.3458 -36.6723 82.5029 -157.3028 -0.1443 -179.3111 177.7803 -1.3865 -105.3057 14.8424 135.3771 77.0201 -162.8318 -42.2971 -0.3352 -179.346 178.786 -0.2247 -0.3397 -179.6637 178.824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.34949999999975 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937129 0.000000 11.895369 9.533880 0.000000 10.963853 8.299278 2.279510 0.000000 7.255658 5.149657 4.771889 4.247892 0.000000 9.704796 7.256768 2.348510 2.416640 2.475750 0.000000 8.376468 6.137142 3.606852 2.818864 1.470064 1.532831 0.000000 10.018543 6.969791 3.135330 3.242529 2.924059 1.527468 2.525175 0.000000 9.016191 6.016137 4.491359 4.562228 2.473608 2.505781 2.901817 1.524650 0.000000 7.598884 4.665053 5.213129 4.736353 1.469503 2.901829 2.424992 2.521672 1.529247 0.000000 5.973613 4.303701 5.975035 5.093152 1.462788 3.775788 2.409757 4.293821 3.772765 2.409098 0.000000 4.857235 3.733728 7.193249 6.532307 2.454154 4.926231 3.764009 5.202421 4.270368 2.890106 1.528153 0.000000 10.844537 8.326266 1.355466 1.222055 3.780298 1.498018 2.472324 2.476989 3.824148 4.252626 4.882019 6.198282 0.000000 3.480646 3.450650 8.442029 7.555832 3.789070 6.230401 4.909261 6.591904 5.722966 4.273598 2.501708 1.507962 7.381011 0.000000 2.694562 2.694509 9.565071 8.551484 4.856910 7.300052 5.990041 7.481195 6.517171 5.044908 3.609196 2.573989 8.448899 1.352507 0.000000 1.700531 3.572804 10.717567 9.588808 6.109128 8.517314 7.127646 8.804882 7.912088 6.421010 4.753920 3.863937 9.579037 2.417153 1.437323 0.000000 3.576051 1.698419 9.729554 8.754027 5.021210 7.396322 6.240122 7.278710 6.167504 4.779566 4.043912 2.955080 8.613189 2.390973 1.441727 2.521795 0.000000 2.569032 3.982600 11.173905 9.812630 6.773028 9.057303 7.592834 9.403402 8.663195 7.137783 5.352861 4.783722 9.967622 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-68.2603 113.3478 29.0567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.34949999999975 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.789397 0.000000 12.608006 11.247010 0.000000 11.575732 10.458643 2.319366 0.000000 7.826759 6.441736 4.886397 4.338905 0.000000 10.267717 8.844883 2.411777 2.483955 2.482685 0.000000 8.953656 7.718983 3.764811 2.869933 1.484030 1.544012 0.000000 10.649497 8.686348 2.991863 3.519110 2.950297 1.558147 2.548668 0.000000 9.632989 7.472233 4.394654 4.823113 2.494611 2.529705 2.930362 1.543247 0.000000 8.231109 6.152641 5.218997 4.984550 1.486453 2.925724 2.448587 2.544331 1.541293 0.000000 6.506972 5.475545 6.164389 5.212390 1.484618 3.814749 2.458654 4.368914 3.832735 2.474929 0.000000 5.363339 4.470698 7.333364 6.645180 2.526862 4.967818 3.824281 5.362655 4.452834 3.131995 1.550060 0.000000 11.446264 10.161936 1.406420 1.251963 3.824852 1.515579 2.521032 2.538899 3.884722 4.331266 4.972770 6.267987 0.000000 4.021693 3.958010 8.586802 7.631666 3.851471 6.256311 4.952281 6.755669 5.915319 4.514491 2.527380 1.510086 7.433365 0.000000 2.848358 2.860234 9.841237 8.897927 5.006170 7.469734 6.184940 7.803622 6.818214 5.395920 3.727348 2.584914 8.692499 1.378477 0.000000 1.825840 3.360495 10.982562 9.833773 6.240035 8.652227 7.272348 9.083965 8.191515 6.726990 4.845543 3.914015 9.768875 2.477164 1.477236 0.000000 3.227150 1.825364 10.256351 9.554256 5.387223 7.854364 6.731445 7.920413 6.722321 5.404531 4.370710 3.068383 9.201389 2.497087 1.480720 2.536177 0.000000 2.666784 4.344240 11.198592 9.793067 6.667797 8.950527 7.473694 9.496188 8.787441 7.278755 5.193387 4.632419 9.906440 3.177408 2.612803 1.400631 3.805712 0.000000 4.056728 2.664969 10.286832 9.893295 5.577343 7.938649 7.024143 7.908797 6.573761 5.474894 4.848821 3.391107 9.374231 3.270055 2.605994 3.722742 1.397774 5.067603 0.000000 2.633864 5.163781 12.591716 11.134794 8.103153 10.370179 8.887467 10.941983 10.226561 8.719597 6.627658 6.015830 11.293681 4.527834 3.815750 2.371041 4.827595 1.447598 6.023279 0.000000 4.879352 2.635430 11.059513 10.791483 6.474093 8.739550 7.938027 8.469924 7.031153 6.063105 5.905894 4.569563 10.210665 4.585832 3.816488 4.789919 2.371293 6.105906 1.448758 6.961966 0.000000 4.149040 5.016302 10.295986 8.692734 6.054115 8.145805 6.615387 8.760427 8.258961 6.749032 4.588093 4.497933 8.947693 3.269472 3.239669 2.591865 4.523264 1.514779 5.814104 2.588815 6.874845 0.000000 4.638446 4.142303 9.903585 9.696495 5.451315 7.662647 6.877365 7.789752 6.498654 5.574264 4.877034 3.348068 9.094628 3.427458 3.206576 4.339332 2.578730 5.660751 1.513343 6.613267 2.597047 6.377887 0.000000 1.787551 5.025769 13.385255 12.090987 8.745050 11.106631 9.682861 11.610407 10.751592 9.278721 7.313590 6.440747 12.138843 4.962884 3.998152 2.562117 4.715325 2.381478 5.734822 1.383585 6.562350 3.799083 6.310788 0.000000 4.850191 1.788869 11.590661 11.145802 6.940650 9.237224 8.340019 8.888585 7.496355 6.423405 6.267765 5.103051 10.661585 4.958515 4.004113 4.757451 2.561112 5.932675 2.379873 6.714437 1.382987 6.670670 3.801422 6.357127 0.000000 10.268090 9.042560 2.593178 3.197534 2.710879 1.108163 2.169321 2.165965 2.762939 3.289138 4.048823 4.955414 2.133251 6.286910 7.525409 8.749142 7.884991 9.151568 7.815017 10.551360 8.658649 8.477912 7.336486 11.196681 9.311417 0.000000 8.860093 8.099473 4.008802 2.840334 2.115271 2.182268 1.104815 3.509293 3.933657 3.398354 2.631916 3.968463 2.752082 4.894532 6.218298 7.178047 6.968251 7.271198 7.318834 8.631670 8.377045 6.373782 7.051415 9.472415 8.830878 2.505037 0.000000 9.166395 7.752216 4.093305 2.748332 2.170907 2.180604 1.119544 2.820283 3.346150 2.747745 2.806273 4.303896 2.752645 5.280237 6.422004 7.414178 6.985654 7.474544 7.439627 8.878696 8.283471 6.464961 7.497975 9.771676 8.508061 3.091267 1.788268 0.000000 11.620778 9.620941 2.677269 3.898989 3.938156 2.194259 3.505279 1.103839 2.197872 3.509214 5.396280 6.304535 2.783328 7.737140 8.784617 10.097361 8.838936 10.552139 8.712391 11.996818 9.211913 9.842243 8.503806 12.633819 9.692468 2.486852 4.348017 3.828640 0.000000 10.883266 8.750444 3.364968 3.442928 3.382170 2.187962 2.824663 1.108927 2.183773 2.837994 4.624045 5.757143 2.767956 7.052418 8.043064 9.255458 8.175733 9.562147 8.307216 11.002096 8.811739 8.717126 8.368186 11.747423 9.066278 3.082699 3.830636 2.638582 1.785843 0.000000 10.073783 7.547823 5.090153 5.626332 3.445036 3.496877 3.920399 2.184945 1.106503 2.175765 4.640963 5.135278 4.708815 6.560948 7.307816 8.695890 7.019722 9.342056 6.814599 10.768614 7.048422 8.859221 6.885976 11.246386 7.417570 3.788506 4.969526 4.144224 2.563399 2.492636 0.000000 9.651101 7.700800 4.540228 5.280193 2.770640 2.818303 3.360584 2.180197 1.106845 2.169097 4.108012 4.468991 4.216925 5.978042 6.899332 8.317194 6.763721 9.021700 6.421562 10.439363 6.914090 8.621752 6.114510 10.868670 7.569870 2.594024 4.185295 4.047326 2.501653 3.095482 1.787282 0.000000 8.398013 6.086933 5.530160 4.996474 2.156441 3.356678 2.735222 2.835798 2.185922 1.122828 2.791906 3.645211 4.542222 4.821825 5.598251 6.822484 5.625963 7.237021 5.902533 8.669572 6.397769 6.573783 6.246293 9.320366 6.521901 4.001194 3.730521 2.556247 3.855635 2.673730 2.483126 3.094827 0.000000 7.566666 5.317312 6.205359 6.055316 2.120077 3.920424 3.399108 3.497527 2.175855 1.103544 2.665895 2.737777 5.376516 4.110151 4.798013 6.204967 4.571228 6.933324 4.500996 8.342605 4.999925 6.622274 4.668998 8.758357 5.413920 4.093639 4.219660 3.750457 4.345335 3.843624 2.515676 2.472158 1.792840 0.000000 6.465973 5.132864 6.605025 5.417109 2.166514 4.294129 2.871260 4.660911 4.178322 2.703040 1.120476 2.191729 5.334915 2.782123 3.739385 4.722019 4.366855 4.909286 5.078460 6.348499 6.008953 4.135954 5.417417 7.136750 6.119863 4.761465 3.175031 2.771203 5.749601 4.654493 4.820941 4.691571 2.552644 2.919901 0.000000 6.636086 6.193423 6.144145 4.976044 2.103195 3.973840 2.544359 4.867009 4.595752 3.400236 1.107671 2.172094 4.905805 2.721911 4.051670 4.949057 4.976309 5.096689 5.523501 6.474197 6.710688 4.367120 5.399094 7.257312 7.108167 4.147436 2.232828 2.938543 5.856482 5.143233 5.509170 4.798815 3.709413 3.714796 1.788843 0.000000 5.786613 5.241106 7.144831 6.706493 2.693031 4.889443 3.958501 5.399442 4.495819 3.451304 2.154313 1.110337 6.209362 2.168629 3.235270 4.527491 3.648746 5.321920 3.617625 6.629704 4.848379 5.294213 3.087776 6.949389 5.631575 4.630806 3.987287 4.680824 6.225262 5.986230 5.269341 4.247376 4.219201 3.073685 3.086595 2.504121 0.000000 5.472070 3.843583 7.644715 7.128672 2.829528 5.251365 4.261835 5.324186 4.177132 2.873426 2.201658 1.104344 6.649453 2.150550 2.717530 4.169014 2.641302 5.050740 2.785410 6.409790 3.737106 5.040247 3.024501 6.713912 4.241527 5.279580 4.649649 4.662853 6.235073 5.681765 4.652016 4.226250 3.348186 2.142249 2.551301 3.099242 1.779437 0.000000 4.246165 4.858733 8.590457 7.447067 4.147044 6.369960 4.988442 7.089735 6.452689 5.077391 2.753425 2.221588 7.389002 1.100215 2.121648 2.647837 3.473974 2.923768 4.286202 4.226236 5.636942 2.793346 4.287622 4.850115 5.987990 6.404573 4.699141 5.298785 8.079492 7.372006 7.205515 6.526408 5.355604 4.869498 3.028233 2.492807 2.672976 3.107655 0.000000 13.368373 12.082045 0.995826 2.385668 5.721990 3.276496 4.481572 3.877122 5.334626 6.104612 6.920244 8.160390 1.969921 9.350846 10.625483 11.708799 11.108472 11.837700 11.196247 13.209482 11.993772 10.857495 10.822924 14.062081 12.494106 3.517956 4.604228 4.674442 3.551664 4.074039 5.991111 5.529362 6.324645 7.122268 7.303993 6.809631 7.997352 8.520972 9.278622 0.000000 3.689664 6.091845 13.064833 11.463463 8.752394 10.917056 9.401577 11.547964 10.938359 9.422314 7.267853 6.831086 11.732974 5.367670 4.792235 3.397237 5.854460 2.235259 7.084960 1.093814 8.014820 2.858380 7.670195 2.180805 7.705496 11.153763 9.086323 9.312059 12.618187 11.546302 11.501709 11.206763 9.300394 9.134620 6.918608 7.018199 7.468363 7.285390 4.930140 13.621799 0.000000 5.753491 3.691348 11.369963 11.311756 7.002073 9.130321 8.481725 8.778942 7.283319 6.510189 6.611100 5.267046 10.631591 5.449109 4.790515 5.788557 3.397285 7.134011 2.237199 7.962690 1.093711 7.918176 2.874062 7.485792 2.180826 8.960238 8.955769 8.904936 9.419036 9.197268 7.229445 7.045696 6.942233 5.414211 6.814963 7.433287 5.372126 4.410729 6.494864 12.331287 9.029691 0.000000 4.751706 5.516310 10.944985 9.208298 6.862679 8.854889 7.314705 9.427797 8.993649 7.479806 5.437827 5.480036 9.566358 4.317275 4.178870 3.401233 5.333495 2.164055 6.682877 2.763192 7.628281 1.104980 7.369357 4.081002 7.257456 9.281298 7.097832 7.020449 10.523778 9.272703 9.540866 9.447519 7.166249 7.400214 4.830747 5.233302 6.333721 5.946991 3.884837 11.454072 2.669801 8.699722 0.000000 4.710913 5.921788 9.965482 8.304444 6.000356 7.930544 6.406026 8.727272 8.357543 6.908734 4.565872 4.617939 8.624089 3.453069 3.754644 3.201589 5.169803 2.181848 6.349169 3.076042 7.536650 1.107381 6.679304 4.296772 7.490055 8.210168 5.987500 6.323740 9.785340 8.740153 9.069301 8.665672 6.821936 6.894089 4.284414 4.083804 5.260016 5.359743 2.653483 10.475899 3.199132 8.534295 1.780684 0.000000 4.514312 4.538585 9.449910 7.905522 5.133214 7.251211 5.730601 7.766075 7.247867 5.727612 3.698049 3.741254 8.104664 2.749062 2.899220 2.761114 4.068953 2.176823 5.340995 3.477575 6.355555 1.103366 5.967175 4.534781 6.145504 7.641510 5.619953 5.534100 8.856499 7.688782 7.811385 7.670971 5.496292 5.626479 3.115749 3.644221 4.659430 4.206726 2.496546 10.041826 3.881198 7.392040 1.791491 1.781785 0.000000 5.631207 4.715404 9.031614 9.015291 4.804648 6.854801 6.235487 6.917375 5.603609 4.850851 4.514475 3.111607 8.314890 3.668206 3.790477 5.091859 3.220343 6.333851 2.177558 7.414304 3.043093 6.842363 1.107434 7.246853 4.273494 6.467445 6.486945 6.933201 7.559770 7.569800 5.995738 5.123751 5.643493 3.954993 5.170375 5.112533 2.666050 2.713096 4.535647 9.973826 8.438769 3.146396 7.851072 7.080405 6.298977 0.000000 4.194230 4.493448 9.791541 9.432949 5.341665 7.568159 6.673834 7.911378 6.761587 5.750505 4.598675 3.083522 8.922316 2.882270 2.818610 3.814665 2.727315 5.054001 2.173000 5.983400 3.492734 5.775383 1.102524 5.742219 4.537846 7.223071 6.678974 7.319519 8.670034 8.497633 7.296911 6.388599 6.426730 4.988708 5.209088 4.909374 2.729741 3.135009 3.542724 10.667774 7.009132 3.912264 6.816895 5.942660 5.485378 1.783181 0.000000 4.982664 4.742281 10.778729 10.692144 6.476421 8.601206 7.898868 8.693663 7.364610 6.553950 5.965382 4.442319 10.041585 4.457741 4.104252 5.052613 3.370263 6.413361 2.165190 7.209973 2.806764 7.275702 1.104999 6.716526 4.108414 8.199664 8.062492 8.558253 9.339167 9.318466 7.696377 6.890447 7.257576 5.616083 6.521968 6.458328 4.093224 4.104234 5.256532 11.710892 8.286799 2.747533 8.252258 7.580033 6.947406 1.782353 1.789745 0.000000 2.507081 5.824108 14.455878 13.156078 9.821502 12.183537 10.763192 12.690968 11.813756 10.348072 8.394839 7.491125 13.212746 6.019452 5.027178 3.623663 5.627140 3.435520 6.554764 2.234857 7.284323 4.790315 7.107701 1.088513 7.050577 12.254577 10.534189 10.856237 13.709650 12.833236 12.295345 11.910183 10.393574 9.801762 8.224804 8.323150 7.957216 7.743048 5.896634 15.129670 2.664064 8.152383 4.949772 5.240153 5.578871 8.096875 6.557001 7.391186 0.000000 5.670433 2.507652 12.314258 11.913148 7.779551 9.995969 9.155038 9.516727 8.107522 7.117071 7.181657 6.100115 11.415463 6.000549 5.034286 5.690783 3.622594 6.795135 3.434497 7.492695 2.234490 7.518630 4.795549 7.094362 1.088633 10.111694 9.715825 9.261950 10.283889 9.634023 7.895571 8.225332 7.131111 6.110839 6.957187 8.066956 6.649488 5.184561 7.025292 13.218839 8.443567 2.664629 8.009064 8.398048 6.986977 5.209944 5.587765 4.989081 7.707984 0.000000 0.3230781 0.0768229 0.0666610 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 107551 LenC2= 17367 LenP2D= 51786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.62D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 294 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1776.20425492976 -1776.27591934743 -0.071664417663 -1776.76796117373 -0.492041826307 -1776.48120203395 0.286759139785 -1776.87551641691 -0.394314382958 -1776.89737479599 -0.021858379081 -1776.89954598307 -0.002171187088 -1776.89964697897 -0.000100995896 -1776.89965860601 -0.000011627038 -1776.89931027022 0.000348335791 -1776.89931582029 -0.000005550068 -1776.89931162139 0.000004198899 -1776.89931835829 -0.000006736898 -1776.89931857849 -0.000000220201 -1776.89931858259 -0.000000004107 -1776.89931858295 -0.000000000358 -1776.89931858303 -0.000000000080 -1776.89931858303 0.000000000000 -1776.89931858 18 1.772118049456e+03 -9.119987407826e+03 3.099171697936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. -2.96252489e-01 -4.21323822e-01 -2.24459600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018681962 -0.024413030 -0.051980866 -0.018362235 0.024169223 0.052953345 -0.023599727 -0.006612761 -0.020909852 -0.002050558 0.028290586 0.039482735 -0.001501951 -0.001954494 -0.008421597 0.005337656 0.006552167 -0.004460451 0.000521100 -0.001973931 -0.003685021 -0.005058446 -0.009707922 0.002258344 -0.003297941 0.000772493 0.000867349 -0.012273540 -0.012913280 -0.008079220 0.001674293 -0.002745135 -0.011311745 0.018644070 0.004636141 -0.001127960 0.020717638 -0.018263797 -0.019321815 -0.012643091 0.010097512 -0.010459569 -0.030144109 0.004691881 -0.013096109 -0.021997350 -0.007430834 0.015950971 0.014845366 0.016638799 -0.022150522 0.006029916 0.015652387 0.014614900 0.004016279 -0.021925759 -0.009218805 0.009429038 0.003870260 -0.001942325 -0.001258625 -0.008549759 0.007156573 -0.005040126 0.004029116 0.006832557 0.001129584 -0.002186696 -0.009037289 0.031377876 0.023105543 0.005961486 -0.000356222 -0.038490527 0.012175603 -0.000853114 -0.003033675 -0.003905680 0.002896685 0.004274658 -0.003311589 -0.002749639 0.001924329 0.012595273 -0.006163208 -0.001620217 -0.001847219 0.001025557 0.002435485 0.007018295 0.001166582 -0.006022277 0.003552247 0.001095872 0.000118441 -0.006317053 0.002613548 0.000910429 0.014633089 0.009115146 0.002676131 -0.002785348 0.004608420 0.001101594 0.013536818 -0.001839827 0.005772283 -0.002373166 -0.005318645 0.001028491 -0.006635427 0.000225681 -0.006481560 0.005329805 0.002246612 0.007768896 -0.002182607 -0.009320970 0.006629111 0.005945563 0.001737281 0.004664010 0.004385040 0.001096697 -0.005947526 -0.002722755 -0.001650815 -0.004362430 0.007064616 0.002061864 0.004632774 0.002509665 -0.006521322 -0.002297782 0.000326105 -0.000270038 -0.005517371 -0.001505813 -0.000305837 0.005626822 -0.004295691 0.007219007 0.001855077 -0.003776215 0.004333349 0.001593337 -0.002323155 -0.001269744 -0.003067212 0.004034487 0.052953345 0.012347272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1776.94852352267 -1776.94859930636 -0.000075783693 -1776.94859944772 -0.000000141360 -1776.94861478888 -0.000015341165 -1776.94861959987 -0.000004810985 -1776.94861603540 0.000003564470 -1776.94862040390 -0.000004368504 -1776.94862056154 -0.000000157633 -1776.94862056270 -0.000000001166 -1776.94862056290 -0.000000000197 -1776.94862056299 -0.000000000085 -1776.94862056295 0.000000000035 -1776.94862056 12 1.769877531535e+03 -8.962228765790e+03 3.021680816862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V -88.108537 -88.106376 -18.811173 -18.768814 -13.991587 -10.037642 -9.931738 -9.930468 -9.927933 -9.925454 -9.923058 -9.922911 -9.922290 -9.921732 -9.918453 -9.917679 -9.915671 -9.909733 -9.905552 -9.904860 -9.903634 -9.897997 -9.897841 -9.893995 -9.893525 -7.710014 -7.707865 -5.731898 -5.729736 -5.727146 -5.724983 -5.721672 -5.719541 -1.016959 -0.936710 -0.845731 -0.808231 -0.796179 -0.747711 -0.736224 -0.696293 -0.695781 -0.693496 -0.687129 -0.651872 -0.635999 -0.611684 -0.609279 -0.608482 -0.586024 -0.553205 -0.541672 -0.527571 -0.510434 -0.501370 -0.499384 -0.476895 -0.459907 -0.445706 -0.439026 -0.437305 -0.430218 -0.415505 -0.411620 -0.409948 -0.398315 -0.392909 -0.384282 -0.381847 -0.376501 -0.374158 -0.371849 -0.369211 -0.362028 -0.355644 -0.347040 -0.344039 -0.340309 -0.332862 -0.329272 -0.328206 -0.322289 -0.317810 -0.314819 -0.312872 -0.308497 -0.302126 -0.297875 -0.294240 -0.292049 -0.284207 -0.281742 -0.275631 -0.247008 -0.233460 -0.219830 -0.210548 -0.203848 -0.183101 -0.168511 -0.066719 -0.054123 -0.046775 -0.015573 0.006056 0.011277 0.022112 0.036105 0.042189 0.061578 0.075056 0.079034 0.081872 0.085521 0.092716 0.099937 0.105405 0.114420 0.116689 0.119190 0.123973 0.124695 0.130632 0.136682 0.138602 0.144026 0.150184 0.150460 0.154715 0.157374 0.158710 0.165604 0.168149 0.170180 0.178330 0.180822 0.182211 0.186450 0.192382 0.194838 0.202169 0.203020 0.208156 0.213923 0.222932 0.224870 0.229136 0.233419 0.239894 0.244565 0.252369 0.257068 0.263188 0.266497 0.267356 0.276991 0.282431 0.282895 0.292026 0.298420 0.301724 0.308207 0.308711 0.310896 0.313294 0.314695 0.330052 0.333169 0.340328 0.344298 0.350744 0.354766 0.358072 0.360739 0.366030 0.374558 0.378091 0.382848 0.383586 0.388513 0.391261 0.393120 0.397933 0.401514 0.418397 0.426908 0.430440 0.437475 0.444660 0.452138 0.456004 0.462804 0.468149 0.471101 0.475966 0.480280 0.483327 0.488492 0.494325 0.500102 0.502616 0.514983 0.520765 0.534720 0.537953 0.542345 0.556482 0.561992 0.571968 0.585777 0.590887 0.598131 0.603153 0.622361 0.628109 0.640278 0.645853 0.651269 0.663593 0.685640 0.713557 0.721819 0.731044 0.743173 0.758604 0.762819 0.783441 0.787380 0.797972 0.805458 0.827313 0.847195 0.849271 0.865009 0.875974 0.881125 0.894321 0.901782 0.907149 0.908879 0.924041 0.932138 0.951903 0.959804 0.961154 0.971601 0.980869 0.998725 1.010505 1.021311 1.040800 1.050792 1.065687 1.071655 1.078227 1.094238 1.102347 1.105970 1.121660 1.137277 1.139126 1.142991 1.150179 1.161065 1.183244 1.184654 1.207124 1.214932 1.219727 1.234692 1.246696 1.293078 1.313992 1.322875 1.340302 1.350382 1.400534 1.411196 1.446079 1.497450 1.569804 1.622529 1.704797 5.076940 5.126617 5.141197 5.150813 5.240019 5.274989 7.434014 7.500137 22.340458 22.407303 22.444805 22.493421 22.517378 22.550586 22.562065 22.593210 22.595779 22.616334 22.633077 22.644334 22.665959 22.672990 22.676636 22.681408 22.691711 22.743978 22.756125 22.762222 31.560311 41.458754 41.530287 191.692913 191.766756 121.095895 121.095902 29.116059 29.117111 22.048968 15.956891 15.953480 15.953728 15.954560 15.955404 15.956170 15.955399 15.958075 15.957490 15.958036 15.955622 15.955956 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74107 1.22731 0.97833 1.00682 1.09192 0.86077 1.79169 1.79862 1.80488 0.21147 0.21023 0.20980 0.61799 0.70933 0.78253 0.35950 0.55382 0.78934 0.74107 1.22731 0.97835 1.00679 1.09146 0.86316 1.80534 1.79202 1.79783 0.20981 0.21120 0.21055 0.78697 0.62506 0.69713 0.81480 0.35108 0.53756 1.13238 0.85935 0.95453 0.89145 1.00797 1.19625 1.23785 0.23013 0.42336 0.48678 1.13254 0.85916 0.97754 0.85185 1.28830 1.05073 1.03581 0.44765 0.23306 0.35149 1.15941 0.83084 0.82960 0.76904 0.89417 0.92153 1.19153 0.05843 0.06178 0.35289 1.17427 0.81404 0.72608 0.57982 0.85670 0.86700 0.92202 -0.00458 0.03430 0.15084 1.17433 0.81416 0.72899 0.65645 0.82426 0.87055 0.93753 0.06403 0.11918 0.24185 1.17430 0.81422 0.72448 0.63140 0.90470 0.84888 0.90054 0.16602 0.10834 0.17425 1.17428 0.81421 0.72317 0.62995 0.85232 0.88727 0.92342 0.05184 0.15495 0.19898 1.17433 0.81420 0.73058 0.63099 0.91503 0.83795 0.87766 0.11310 0.09599 0.16209 1.17436 0.81413 0.73082 0.64722 0.80389 0.89211 0.92428 0.01732 0.13662 0.21973 1.17424 0.81411 0.72245 0.66608 0.86055 0.90713 0.91704 0.07252 0.13231 0.16868 1.17471 0.81382 0.80906 0.26942 0.83300 0.85675 0.72220 0.11718 0.11658 0.16521 1.17445 0.81389 0.75064 0.56850 0.89359 0.91621 0.76258 0.03834 0.16731 0.23267 1.17434 0.81384 0.74838 0.40929 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0.51074 0.29890 0.51628 0.27633 0.50660 0.28124 0.51347 0.25613 0.51589 0.25087 0.47340 0.15067 0.51235 0.24197 0.51226 0.24000 0.50975 0.26153 0.50835 0.26178 0.50871 0.24510 0.50826 0.26436 0.50890 0.24818 0.50883 0.26419 0.50785 0.23044 0.50779 0.23069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.254582 0.252521 -0.420053 -0.228115 -0.069223 -0.120503 -0.431322 -0.447143 -0.410393 -0.351911 -0.360485 -0.435100 0.122062 -0.318175 0.469700 -0.464145 -0.493321 0.414678 0.412925 -0.247975 -0.252107 -0.818196 -0.804610 -0.530427 -0.532920 0.262491 0.229805 0.194302 0.247595 0.205515 0.202336 0.210431 0.175638 0.213356 0.190360 0.207391 0.212153 0.230400 0.233244 0.375929 0.245674 0.247734 0.228724 0.229875 0.246193 0.227382 0.242916 0.226982 0.261711 0.261517 0.00000 -4.89757222e-01 -4.27697782e-01 -1.71917933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2448 -1.0871 -0.4370 1.7095 -160.1583 -154.9905 -164.0847 9.6263 2.2967 0.3325 -0.4138 4.7540 -4.3402 9.6263 2.2967 0.3325 -325.4030 20.3493 -36.3448 -4.1146 45.1913 -24.5685 -79.6612 15.1370 -6.2778 32.2179 -14203.6677 -3477.8271 -1023.4081 450.1518 -275.4084 395.9542 -38.2847 -501.1543 -35.4964 -3254.9817 -2904.3903 -723.5690 -127.6030 -23.6838 56.6875 0 -1776.9486206 4.451E-9 1.577E-5 -0.30767,3.5344988,-3.2268287,7.1569062,1.70754,0.2472329 C01 [X(C20H25N1O2S2)] -0.4897572 -0.4276978 -0.1719179 @ -0.000020534 0.000016939 -0.000004406 0.000021174 -0.000006420 0.000012990 -0.000011582 -0.000011035 0.000003271 0.000003474 0.000009438 0.000005801 0.000009303 -0.000038113 0.000037316 0.000019665 0.000022333 0.000014542 -0.000026661 -0.000009271 0.000006271 0.000000099 -0.000021700 0.000003016 -0.000011145 -0.000005874 -0.000002005 0.000001240 0.000044153 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0.000008391 0.000005804 -0.000002975 0.000005315 -0.000007332 0.000007732 -0.000013320 0.000001338 0.000001019 0.000000719 0.000008719 -0.000002771 0.000003245 -0.000004064 0.000010100 -0.000000179 0.000000245 -0.000000545 -0.000000124 -0.000002751 0.000005355 0.000001112 0.000003045 -0.000007838 0.000003312 0.000001372 -0.000006880 0.000007499 -0.000005164 0.000000737 0.000001558 0.000005999 -0.000005591 -0.000000857 0.000001370 -0.000001966 0.000005007 -0.000004419 0.000007917 -0.000002081 -0.000007678 350.34949999999975 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000005466 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.34949999999975 0 1 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23250.inp" -scrdir="/scratch/" chk=000005466-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 000005466 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 32 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000725 0.000097 0.076161 0.024374 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.090368e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2393.7218127834 316 724 316 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.34949999999975 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5.475546 6.164389 5.212390 1.484619 3.814749 2.458654 4.368914 3.832735 2.474929 0.000000 5.363339 4.470698 7.333364 6.645180 2.526862 4.967817 3.824281 5.362655 4.452834 3.131995 1.550061 0.000000 11.446263 10.161936 1.406420 1.251963 3.824851 1.515579 2.521032 2.538899 3.884722 4.331265 4.972770 6.267987 0.000000 4.021693 3.958010 8.586802 7.631666 3.851471 6.256311 4.952281 6.755670 5.915319 4.514491 2.527380 1.510087 7.433364 0.000000 2.848358 2.860234 9.841237 8.897927 5.006170 7.469734 6.184941 7.803623 6.818214 5.395920 3.727348 2.584915 8.692499 1.378478 0.000000 1.825841 3.360495 10.982562 9.833773 6.240035 8.652226 7.272348 9.083965 8.191515 6.726990 4.845543 3.914015 9.768874 2.477164 1.477236 0.000000 3.227151 1.825365 10.256351 9.554256 5.387222 7.854364 6.731445 7.920412 6.722320 5.404531 4.370710 3.068383 9.201388 2.497087 1.480721 2.536177 0.000000 2.666785 4.344241 11.198592 9.793066 6.667796 8.950526 7.473693 9.496188 8.787440 7.278755 5.193386 4.632419 9.906440 3.177407 2.612803 1.400631 3.805712 0.000000 4.056729 2.664969 10.286831 9.893294 5.577342 7.938648 7.024143 7.908797 6.573760 5.474894 4.848821 3.391107 9.374230 3.270056 2.605994 3.722743 1.397774 5.067603 0.000000 2.633864 5.163781 12.591716 11.134794 8.103153 10.370178 8.887467 10.941984 10.226561 8.719597 6.627658 6.015831 11.293680 4.527835 3.815749 2.371041 4.827595 1.447599 6.023280 0.000000 4.879353 2.635430 11.059513 10.791483 6.474093 8.739550 7.938028 8.469924 7.031153 6.063106 5.905895 4.569563 10.210665 4.585832 3.816488 4.789920 2.371293 6.105907 1.448759 6.961966 0.000000 4.149040 5.016302 10.295986 8.692734 6.054115 8.145805 6.615387 8.760427 8.258961 6.749033 4.588093 4.497933 8.947693 3.269471 3.239668 2.591865 4.523264 1.514778 5.814104 2.588814 6.874845 0.000000 4.638447 4.142303 9.903584 9.696494 5.451314 7.662646 6.877365 7.789751 6.498653 5.574264 4.877034 3.348067 9.094627 3.427458 3.206576 4.339332 2.578729 5.660750 1.513343 6.613267 2.597047 6.377887 0.000000 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0.000000 9.651101 7.700800 4.540229 5.280193 2.770640 2.818304 3.360584 2.180197 1.106844 2.169097 4.108012 4.468990 4.216925 5.978042 6.899332 8.317194 6.763720 9.021699 6.421562 10.439363 6.914090 8.621752 6.114509 10.868670 7.569869 2.594025 4.185295 4.047326 2.501654 3.095483 1.787281 0.000000 8.398014 6.086934 5.530159 4.996473 2.156441 3.356677 2.735221 2.835797 2.185922 1.122829 2.791906 3.645211 4.542221 4.821825 5.598252 6.822484 5.625964 7.237021 5.902533 8.669573 6.397770 6.573783 6.246293 9.320366 6.521901 4.001194 3.730520 2.556248 3.855635 2.673730 2.483127 3.094827 0.000000 7.566667 5.317312 6.205359 6.055315 2.120076 3.920424 3.399108 3.497527 2.175855 1.103545 2.665895 2.737777 5.376516 4.110151 4.798013 6.204967 4.571228 6.933324 4.500995 8.342605 4.999925 6.622274 4.668997 8.758356 5.413919 4.093639 4.219660 3.750457 4.345335 3.843625 2.515676 2.472158 1.792841 0.000000 6.465974 5.132865 6.605024 5.417109 2.166514 4.294128 2.871259 4.660910 4.178322 2.703040 1.120477 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2.717531 4.169014 2.641301 5.050740 2.785410 6.409791 3.737106 5.040247 3.024500 6.713912 4.241527 5.279580 4.649648 4.662853 6.235073 5.681765 4.652016 4.226249 3.348187 2.142249 2.551301 3.099242 1.779437 0.000000 4.246165 4.858733 8.590457 7.447068 4.147044 6.369960 4.988442 7.089735 6.452689 5.077391 2.753425 2.221589 7.389001 1.100214 2.121648 2.647836 3.473974 2.923768 4.286202 4.226237 5.636943 2.793346 4.287621 4.850114 5.987991 6.404573 4.699141 5.298785 8.079492 7.372006 7.205515 6.526408 5.355604 4.869498 3.028234 2.492808 2.672976 3.107655 0.000000 13.368373 12.082045 0.995825 2.385668 5.721991 3.276496 4.481572 3.877123 5.334626 6.104612 6.920243 8.160390 1.969921 9.350845 10.625484 11.708799 11.108471 11.837700 11.196246 13.209482 11.993772 10.857495 10.822923 14.062080 12.494105 3.517955 4.604228 4.674442 3.551664 4.074039 5.991111 5.529363 6.324644 7.122268 7.303993 6.809631 7.997352 8.520972 9.278622 0.000000 3.689665 6.091845 13.064833 11.463463 8.752394 10.917055 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4.514475 3.111606 8.314890 3.668206 3.790477 5.091859 3.220342 6.333850 2.177558 7.414304 3.043093 6.842363 1.107433 7.246852 4.273494 6.467445 6.486944 6.933200 7.559770 7.569800 5.995738 5.123751 5.643494 3.954993 5.170375 5.112533 2.666050 2.713096 4.535647 9.973826 8.438769 3.146395 7.851071 7.080404 6.298977 0.000000 4.194230 4.493448 9.791541 9.432949 5.341664 7.568158 6.673834 7.911378 6.761587 5.750505 4.598675 3.083522 8.922315 2.882270 2.818610 3.814665 2.727315 5.054001 2.173001 5.983400 3.492734 5.775383 1.102524 5.742219 4.537846 7.223070 6.678974 7.319518 8.670034 8.497633 7.296911 6.388599 6.426730 4.988708 5.209088 4.909374 2.729740 3.135009 3.542724 10.667774 7.009133 3.912264 6.816894 5.942660 5.485379 1.783180 0.000000 4.982665 4.742281 10.778729 10.692144 6.476421 8.601206 7.898869 8.693663 7.364610 6.553951 5.965383 4.442320 10.041585 4.457742 4.104252 5.052614 3.370262 6.413362 2.165191 7.209973 2.806765 7.275702 1.105000 6.716526 4.108414 8.199664 8.062493 8.558253 9.339167 9.318466 7.696378 6.890447 7.257577 5.616084 6.521969 6.458329 4.093224 4.104234 5.256532 11.710892 8.286800 2.747532 8.252258 7.580033 6.947407 1.782353 1.789745 0.000000 2.507081 5.824109 14.455878 13.156078 9.821502 12.183537 10.763192 12.690968 11.813756 10.348073 8.394839 7.491126 13.212746 6.019452 5.027178 3.623663 5.627141 3.435520 6.554765 2.234857 7.284324 4.790315 7.107702 1.088514 7.050577 12.254577 10.534189 10.856237 13.709651 12.833236 12.295346 11.910183 10.393575 9.801762 8.224805 8.323151 7.957216 7.743049 5.896634 15.129670 2.664064 8.152384 4.949772 5.240153 5.578871 8.096875 6.557002 7.391187 0.000000 5.670434 2.507652 12.314257 11.913148 7.779550 9.995969 9.155037 9.516727 8.107522 7.117072 7.181658 6.100115 11.415463 6.000549 5.034286 5.690783 3.622594 6.795136 3.434497 7.492695 2.234490 7.518630 4.795549 7.094362 1.088633 10.111694 9.715825 9.261950 10.283890 9.634023 7.895571 8.225332 7.131112 6.110839 6.957188 8.066957 6.649488 5.184561 7.025292 13.218839 8.443567 2.664630 8.009064 8.398048 6.986977 5.209944 5.587765 4.989081 7.707985 0.000000 C20H25NO2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.34949999999975 AuxInfo=1/0/N:22,23,9,12,8,14,20,21,10,11,24,25,7,18,19,6,15,16,17,13,5,3,4,1,2/E:(1,2)(7,8)(11,12)(14,15)(18,19)(24,25)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,23.1/rA:50SSOO1NCCCCCCCC3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s5s9;s5;s11;s3s4s6;s12;s14;s1s15;s2s15;s16;s17;s18;s19;s18;s19;s1s20;s2s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s3;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3230781 0.0768229 0.0666610 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= 21736 NPrTT= 107551 LenC2= 17367 LenP2D= 51786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.62D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 295 295 295 296 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1776.30102157260 -1776.27789410050 0.023127472094 -1776.78573995469 -0.507845854183 -1776.47057157061 0.315168384075 -1776.91085934367 -0.440287773058 -1776.94461360595 -0.033754262283 -1776.94811613590 -0.003502529948 -1776.94846370841 -0.000347572510 -1776.94852998049 -0.000066272083 -1776.94853306749 -0.000003086998 -1776.94863088807 -0.000097820581 -1776.94863668739 -0.000005799320 -1776.94863275502 0.000003932370 -1776.94863755252 -0.000004797495 -1776.94863768169 -0.000000129176 -1776.94863768778 -0.000000006088 -1776.94863768815 -0.000000000365 -1776.94863768817 -0.000000000022 -1776.94863768819 -0.000000000024 -1776.94863769 19 1.769877471636e+03 -8.962228744637e+03 3.021680822530e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 939524096 MDV= 939318375 LenX= 939318375 LenY= 939218078 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 680000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 5.45D+02 1.54D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.05D+02 3.19D+00. 150 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.32D+00 1.13D-01. 150 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 9.52D-04 2.38D-03. 91 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 9.07D-08 2.39D-05. 9 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.11D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.11D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 703 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.288 -5.647 287.892 -14.527 13.121 190.588 515.669 3.149 554.286 -50.361 55.114 383.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8119.300S 2017-04-14T05:55:17.000+02:00 -88.10854 -88.10638 -18.81116 -18.76881 -13.99156 -10.03764 -9.93174 -9.93047 -9.92794 -9.92546 -9.92307 -9.92292 -9.92228 -9.92173 -9.91844 -9.91768 -9.91567 -9.90973 -9.90555 -9.90488 -9.90364 -9.89800 -9.89784 -9.89400 -9.89352 -7.71002 -7.70787 -5.73190 -5.72974 -5.72715 -5.72499 -5.72168 -5.71954 -1.01695 -0.93670 -0.84572 -0.80823 -0.79618 -0.74772 -0.73623 -0.69629 -0.69578 -0.69350 -0.68713 -0.65187 -0.63600 -0.61168 -0.60928 -0.60848 -0.58602 -0.55321 -0.54167 -0.52757 -0.51044 -0.50137 -0.49938 -0.47690 -0.45991 -0.44571 -0.43903 -0.43731 -0.43022 -0.41550 -0.41162 -0.40994 -0.39831 -0.39291 -0.38428 -0.38184 -0.37650 -0.37416 -0.37185 -0.36921 -0.36203 -0.35564 -0.34704 -0.34404 -0.34030 -0.33286 -0.32927 -0.32821 -0.32229 -0.31782 -0.31482 -0.31288 -0.30850 -0.30213 -0.29787 -0.29424 -0.29205 -0.28420 -0.28174 -0.27563 -0.24701 -0.23345 -0.21983 -0.21055 -0.20385 -0.18310 -0.16850 -0.06672 -0.05412 -0.04678 -0.01558 0.00606 0.01128 0.02211 0.03611 0.04219 0.06158 0.07506 0.07904 0.08187 0.08552 0.09272 0.09994 0.10540 0.11442 0.11669 0.11918 0.12397 0.12469 0.13064 0.13669 0.13861 0.14403 0.15019 0.15046 0.15472 0.15738 0.15871 0.16560 0.16815 0.17018 0.17833 0.18083 0.18222 0.18646 0.19238 0.19484 0.20216 0.20302 0.20817 0.21393 0.22293 0.22487 0.22914 0.23342 0.23988 0.24456 0.25236 0.25707 0.26319 0.26650 0.26735 0.27698 0.28244 0.28288 0.29202 0.29841 0.30172 0.30822 0.30869 0.31091 0.31330 0.31468 0.33006 0.33316 0.34031 0.34427 0.35074 0.35475 0.35808 0.36072 0.36601 0.37455 0.37809 0.38286 0.38358 0.38850 0.39127 0.39310 0.39793 0.40152 0.41839 0.42691 0.43044 0.43747 0.44466 0.45213 0.45601 0.46281 0.46815 0.47110 0.47598 0.48028 0.48332 0.48849 0.49432 0.50012 0.50261 0.51499 0.52077 0.53471 0.53796 0.54235 0.55650 0.56199 0.57196 0.58578 0.59089 0.59815 0.60317 0.62237 0.62811 0.64027 0.64585 0.65128 0.66360 0.68570 0.71353 0.72184 0.73105 0.74317 0.75861 0.76282 0.78343 0.78738 0.79798 0.80545 0.82728 0.84720 0.84928 0.86503 0.87597 0.88113 0.89433 0.90179 0.90716 0.90887 0.92404 0.93213 0.95189 0.95980 0.96119 0.97162 0.98088 0.99874 1.01052 1.02133 1.04081 1.05080 1.06570 1.07166 1.07823 1.09424 1.10233 1.10596 1.12166 1.13725 1.13912 1.14299 1.15018 1.16106 1.18323 1.18466 1.20711 1.21490 1.21974 1.23469 1.24672 1.29309 1.31400 1.32287 1.34031 1.35039 1.40054 1.41118 1.44609 1.49746 1.56981 1.62256 1.70480 5.07694 5.12663 5.14121 5.15081 5.24003 5.27500 7.43402 7.50014 22.34046 22.40730 22.44480 22.49342 22.51738 22.55058 22.56206 22.59321 22.59578 22.61633 22.63308 22.64433 22.66595 22.67299 22.67663 22.68141 22.69171 22.74398 22.75612 22.76222 31.56034 41.45876 41.53029 191.69291 191.76675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.254513 0.252763 -0.420061 -0.228139 -0.069038 -0.120741 -0.431201 -0.447422 -0.410343 -0.351855 -0.360550 -0.435103 0.122168 -0.318064 0.469594 -0.464004 -0.493598 0.414689 0.413044 -0.247983 -0.252115 -0.818254 -0.804595 -0.530438 -0.533010 0.262528 0.229755 0.194296 0.247671 0.205644 0.202346 0.210442 0.175593 0.213314 0.190347 0.207404 0.212156 0.230415 0.233215 0.375922 0.245675 0.247745 0.228727 0.229883 0.246211 0.227359 0.242911 0.226963 0.261713 0.261511 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 S S O O N C C C C C C C C C C C C C C C C C C C C 0.254513 0.252763 -0.044139 -0.228139 -0.069038 0.141786 -0.007150 0.005893 0.002445 0.037052 0.037201 0.007468 0.122168 -0.084849 0.469594 -0.464004 -0.493598 0.414689 0.413044 -0.002308 -0.004370 -0.113433 -0.107362 -0.268724 -0.271500 0.00000 -4.74199758e-01 4.61633683e-01 1.18834329e-01 3.19287944e+02 -5.64731454e+00 2.87891932e+02 -1.45270043e+01 1.31206832e+01 1.90587854e+02 -7.8584 -4.9544 -0.0012 -0.0009 -0.0004 3.7451 12.2758 19.2169 23.1987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7052 18.2805 23.1762 30.2540 34.3288 46.4463 55.9675 69.2339 86.6143 106.9387 122.8512 132.7866 148.8410 162.8762 168.5108 175.3086 184.4816 189.4684 199.7363 254.3982 271.4656 285.5272 294.1956 309.8074 323.8318 334.0781 348.8208 379.7281 398.3853 413.8799 449.0702 464.1070 472.8104 503.8561 519.7321 527.9557 535.9949 557.0375 581.9717 584.9563 610.4260 626.2381 632.5834 663.0180 674.6634 688.6569 720.6384 724.3161 764.0411 772.5199 778.3126 788.0985 821.8179 827.9677 860.4424 868.1061 884.6585 885.2333 903.9594 911.6948 914.4401 929.1986 953.9976 979.2480 987.8307 998.4075 1020.2678 1031.4408 1040.9033 1042.1454 1049.1212 1057.8204 1066.5320 1090.1322 1092.5933 1105.5334 1117.1878 1140.6805 1144.3731 1162.0324 1168.3444 1193.1526 1222.9915 1224.1222 1224.8487 1239.1178 1252.5680 1263.9796 1275.4951 1287.8123 1290.7639 1306.2111 1317.6420 1326.3056 1342.3830 1348.8567 1353.7901 1364.6931 1365.6508 1369.0631 1395.9144 1397.1905 1397.9439 1451.5230 1457.4627 1459.3786 1462.0763 1465.2712 1468.2230 1469.2136 1471.2406 1473.9957 1480.9613 1482.8208 1483.8356 1556.3347 1565.2032 1604.9840 1654.3293 2830.1307 2851.3805 2869.9970 2964.6972 2972.1920 2974.0461 2980.9175 2991.9510 3004.5296 3008.1460 3040.8121 3046.0140 3050.8500 3052.8642 3053.0049 3054.7862 3068.8046 3084.2556 3093.2297 3096.1842 3162.7257 3163.4983 3233.6825 3234.7063 3510.9967 5.0116 5.8381 8.6089 4.6252 5.1626 5.0149 4.5409 4.7371 5.0266 3.9799 3.2083 1.1320 2.8047 3.6996 2.3973 1.6904 4.0639 3.5928 2.2155 2.3265 3.0343 3.4909 3.5638 4.1210 3.1593 3.0999 3.3602 3.2297 3.0116 3.1222 5.3148 3.3691 3.7269 5.5630 3.7469 3.4658 4.6717 3.5583 1.5773 3.3755 2.4017 3.2750 4.9702 7.7634 4.5260 3.4547 1.3117 1.3749 3.5886 2.5728 5.0423 1.5889 3.7060 3.3021 1.4091 1.3856 1.2964 1.2972 3.0235 3.4040 3.2571 2.3116 1.8175 2.1228 2.4240 1.6417 1.8021 3.2780 1.4882 1.5131 2.7525 1.8007 1.5979 1.2391 1.7861 2.1153 2.2882 1.6243 1.7330 2.3025 2.3295 1.3543 1.4165 1.5953 1.5662 1.6007 1.8984 1.2282 1.3697 1.8176 1.2050 1.3502 1.5759 1.3805 1.7187 1.5091 1.5635 2.8348 1.5696 2.8524 1.2797 1.2851 1.3986 1.1526 1.0926 1.5653 1.2842 1.1837 1.2118 1.0822 1.1614 1.1344 1.1867 1.7871 1.7051 5.7392 6.0809 7.7145 8.7164 1.0715 1.0699 1.0698 1.0638 1.0381 1.0391 1.0653 1.0606 1.0806 1.0877 1.0895 1.0911 1.0959 1.0975 1.0976 1.0924 1.1007 1.0985 1.0988 1.0896 1.0922 1.0922 1.0992 1.0991 1.0639 0.0003 0.0011 0.0027 0.0025 0.0036 0.0064 0.0084 0.0134 0.0222 0.0268 0.0285 0.0118 0.0366 0.0578 0.0401 0.0306 0.0815 0.0760 0.0521 0.0887 0.1317 0.1677 0.1817 0.2330 0.1952 0.2038 0.2409 0.2744 0.2816 0.3151 0.6315 0.4276 0.4909 0.8321 0.5963 0.5692 0.7908 0.6505 0.3147 0.6805 0.5273 0.7567 1.1718 2.0107 1.2138 0.9653 0.4013 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