Gaussian 09 GINC-KIMIK2025 CBGUSER 000239295 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15799.inp" -scrdir="/scratch/" chk=000239295.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239295 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 10 10 11 30 10 13 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 12 31 32 15 33 34 14 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 1.4823 1.3769 1.4255 1.4927 1.0231 1.2997 1.4704 1.5299 1.5335 1.1096 1.5328 1.109 1.1067 1.5333 1.1081 1.1054 1.5355 1.1076 1.1061 1.5355 1.1061 1.1075 1.107 1.1056 1.5349 1.1162 1.1117 1.5345 1.1066 1.1092 1.54 1.1181 1.1106 1.5329 1.1067 1.109 1.5267 1.1083 1.1079 1.5274 1.1101 1.1064 1.0959 1.096 1.0963 1.0961 1.0956 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 10 11 10 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 2 2 2 12 12 31 11 11 11 15 15 33 3 3 3 14 14 35 13 13 13 16 16 37 12 12 12 17 17 39 14 14 14 18 18 41 15 15 15 43 43 44 16 16 16 46 46 47 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 30 30 13 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 3 3 12 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.9498 117.9871 114.0016 113.4182 123.8038 108.3675 101.1398 108.3893 113.2256 112.3867 112.544 110.3366 109.6015 109.7126 110.5571 110.6925 105.8427 110.0732 109.5026 110.0571 110.5391 110.8352 105.7468 111.4514 109.7118 109.6771 109.8811 109.9897 105.9823 111.3741 109.6498 109.8167 109.9956 109.8122 106.0528 111.2931 109.6808 109.9488 109.7131 109.923 106.1503 108.7576 120.1664 131.0452 109.1141 107.8324 111.7045 110.7465 111.0049 106.3747 110.805 110.6266 109.7417 109.8919 109.996 105.6559 112.548 104.701 113.5367 108.8698 110.4375 106.2984 113.111 108.8487 109.2544 109.9172 109.7184 105.7207 111.5606 109.8583 110.012 109.6561 109.7077 105.8881 111.6306 109.6299 110.1942 109.6529 109.7523 105.8144 111.7255 111.1492 111.6279 107.3891 107.3654 107.3474 111.4694 111.0941 111.746 107.3537 107.4247 107.5297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 11 11 30 30 10 10 10 30 30 30 13 13 10 10 10 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 10 10 13 13 13 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 6 19 2 3 1 3 1 3 12 31 32 12 31 32 1 2 14 35 36 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 15 33 34 15 33 34 15 33 34 17 39 40 17 39 40 17 39 40 16 37 38 16 37 38 16 37 38 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 76.8559 -163.877 -45.3713 -168.513 9.6831 -9.295 172.773 -146.1224 35.9457 172.2001 51.8483 -64.6896 -50.7332 -171.085 72.3772 -179.6611 -1.9261 88.9043 -152.9982 -37.4834 166.3052 -71.7225 44.0899 54.9585 176.9308 -67.2568 -73.9418 48.0305 163.8429 -170.887 -49.1722 66.6641 -55.1663 66.5486 -177.6152 73.6534 -164.6318 -48.7955 -54.4609 67.4705 -176.506 -175.8674 -53.936 62.0876 67.1755 -170.893 -54.8695 54.9332 176.9154 -66.9314 -66.1631 55.8191 171.9723 176.9218 -61.096 55.0572 55.8069 -65.7865 177.8482 -66.0266 172.3801 56.0147 177.6712 56.0778 -60.2876 -56.1214 65.4532 -178.1776 -177.9032 -56.3286 60.0406 65.7458 -172.6796 -56.3104 -177.3971 60.4669 -55.7283 -58.852 179.0119 62.8168 59.0764 -63.0597 -179.2548 -179.8202 58.3595 -57.8281 -57.2561 -179.0764 64.736 58.6604 -63.1599 -179.3475 -81.577 155.9392 40.9462 162.8096 40.3258 -74.6672 46.4588 -76.025 168.982 -175.4148 62.8792 -53.1913 -53.5283 -175.2342 68.6952 62.3207 -59.3852 -175.4557 60.3502 -179.7098 -59.8886 -177.7126 -57.7726 62.0486 -61.8172 58.1228 177.944 -59.3063 -178.992 60.9129 62.3864 -57.2993 -177.3944 178.2167 58.531 -61.5641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12475 LenP2D= 38451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.93D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00268 0.00301 0.00309 0.00323 0.00353 0.00412 0.00435 0.00505 0.00518 0.00609 0.00846 0.00929 0.01178 0.01902 0.01943 0.01967 0.02958 0.03456 0.03513 0.03521 0.03542 0.03764 0.03961 0.04052 0.04193 0.04524 0.04570 0.04749 0.04776 0.04798 0.04807 0.04827 0.04833 0.04916 0.05367 0.05393 0.05479 0.05499 0.05522 0.05554 0.05560 0.05573 0.05969 0.05987 0.06042 0.07519 0.07881 0.07925 0.08045 0.08088 0.08127 0.08260 0.08341 0.08359 0.08399 0.08554 0.08877 0.09062 0.11450 0.11963 0.12019 0.12154 0.12180 0.12213 0.12298 0.12520 0.14049 0.14540 0.15877 0.15962 0.15995 0.15998 0.16001 0.16003 0.16025 0.16106 0.18240 0.21028 0.21456 0.21859 0.21899 0.21944 0.22132 0.22165 0.24167 0.25052 0.27012 0.27545 0.27823 0.28058 0.28679 0.28975 0.29010 0.29032 0.29147 0.29243 0.29592 0.29702 0.29973 0.30862 0.31778 0.31965 0.32336 0.32447 0.32649 0.32684 0.32722 0.32781 0.32793 0.32811 0.32824 0.32854 0.32860 0.32880 0.32919 0.32955 0.32958 0.32983 0.33010 0.33020 0.33045 0.33088 0.33121 0.33742 0.34039 0.34103 0.34126 0.34138 0.34179 0.34200 0.34456 0.36417 0.39550 0.42898 0.45391 0.53563 0.68646 RFO step: Lambda=-3.78798019D-08. 1 2 0.00128877 0.00000074 0.00000042 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.82281 2.65381 2.62944 2.78245 1.92767 2.46922 2.78080 2.90921 2.90155 2.09109 2.92726 2.08789 2.09529 2.92958 2.09478 2.09014 2.92558 2.09704 2.09189 2.92551 2.09183 2.09712 2.09713 2.09265 2.91596 2.08350 2.10202 2.92049 2.10061 2.09403 2.93032 2.09319 2.11745 2.91849 2.09794 2.09409 2.91770 2.09502 2.09561 2.91765 2.09264 2.09903 2.09084 2.08866 2.09058 2.09094 2.08959 2.09150 2.03719 2.19604 2.03190 2.04705 2.13243 1.91672 1.85613 1.87661 1.95745 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0.00005 0.00006 0.00004 0.00005 0.00006 0.00004 0.00012 0.00013 0.00011 0.00007 0.00005 0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00018 -0.00024 -0.00016 -0.00012 -0.00017 -0.00010 -0.00011 -0.00016 -0.00009 0.00010 0.00013 0.00006 0.00007 0.00010 0.00003 0.00009 0.00012 0.00005 -0.00011 -0.00017 -0.00003 -0.00021 -0.00027 -0.00013 -0.00014 -0.00019 -0.00006 0.00010 0.00008 0.00010 0.00012 0.00010 0.00012 0.00008 0.00006 0.00008 -0.00013 -0.00007 -0.00012 -0.00017 -0.00012 -0.00016 -0.00004 0.00002 -0.00003 -0.00040 -0.00036 -0.00033 -0.00060 -0.00056 -0.00053 -0.00052 -0.00048 -0.00045 0.00006 0.00006 0.00005 0.00009 0.00009 0.00008 0.00004 0.00004 0.00003 0.00032 0.00036 0.00037 0.00022 0.00026 0.00027 0.00020 0.00024 0.00025 2.82282 2.65386 2.62945 2.78252 1.92770 2.46925 2.78078 2.90920 2.90153 2.09109 2.92731 2.08790 2.09527 2.92962 2.09476 2.09014 2.92557 2.09703 2.09189 2.92549 2.09184 2.09711 2.09712 2.09267 2.91595 2.08348 2.10204 2.92046 2.10061 2.09402 2.93037 2.09324 2.11743 2.91848 2.09792 2.09407 2.91770 2.09502 2.09562 2.91767 2.09263 2.09902 2.09084 2.08867 2.09058 2.09094 2.08960 2.09149 2.03720 2.19611 2.03178 2.04688 2.13257 1.91689 1.85614 1.87658 1.95743 1.91041 1.94397 1.92719 1.90550 1.89642 1.93302 1.91524 1.88561 1.92340 1.90264 1.91412 1.91481 1.93527 1.87268 1.94132 1.90708 1.91694 1.90638 1.92765 1.86268 1.94439 1.91406 1.90839 1.92723 1.90497 1.86291 1.93934 1.90504 1.92495 1.90409 1.92231 1.86648 1.92618 2.10594 2.25106 1.93340 1.88729 1.93837 1.92786 1.91065 1.86509 1.96287 1.91408 1.90390 1.89968 1.91788 1.86277 1.95287 1.87544 2.00176 1.88828 1.89039 1.84931 1.98704 1.89833 1.88481 1.91329 1.90810 1.86844 1.96601 1.90588 1.90779 1.91286 1.91193 1.85612 1.96646 1.90257 1.90739 1.91432 1.91013 1.85990 1.93686 1.94514 1.93753 1.88148 1.87850 1.88162 1.93416 1.94714 1.93947 1.88105 1.87721 1.88200 1.45602 -2.70540 -0.62134 -3.05024 0.09098 -0.09375 3.04825 -3.09189 0.05012 2.66928 0.55442 -1.48670 -0.61687 -2.73173 1.51033 3.13107 -0.01097 1.84372 -2.36913 -0.31835 3.04996 -1.10405 0.94862 0.99000 3.11918 -1.11133 -1.17676 0.95241 3.00509 -3.08467 -0.98227 1.06331 -0.98898 1.11342 -3.12419 1.15898 -3.02181 -0.97623 -0.96683 1.13921 -3.10628 -3.07971 -0.97367 1.06403 1.12318 -3.05396 -1.01626 0.97004 3.10903 -1.13708 -1.12503 1.01396 3.05104 3.09273 -1.05147 0.98561 0.96258 -1.13802 3.09945 -1.14387 3.03871 0.99299 3.09584 0.99524 -1.05048 -0.96543 1.13573 -3.10382 -3.09683 -0.99567 1.04797 1.14369 -3.03834 -0.99470 3.10847 0.99204 -1.04230 -1.08399 3.08277 1.04842 0.96510 -1.15132 3.09752 -3.13332 1.02034 -1.00361 -1.00869 -3.13821 1.12102 1.02538 -1.10415 -3.12810 -1.18840 2.95591 0.93396 3.03210 0.89322 -1.12873 1.03493 -1.10395 -3.12590 3.10184 0.97249 -1.05391 -1.05070 3.10313 1.07673 0.99245 -1.13690 3.11988 1.04287 3.14000 -1.04543 -3.11474 -1.01760 1.08015 -1.08450 1.01263 3.11039 -1.05353 3.13356 1.03264 1.06917 -1.02693 -3.12785 3.10378 1.00769 -1.09323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.004972 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.367096e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 10 10 11 30 10 13 5 6 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 12 31 32 15 33 34 14 35 36 16 37 38 17 39 40 18 41 42 43 44 45 46 47 48 1.4938 1.4043 1.3914 1.4724 1.0201 1.3067 1.4715 1.5395 1.5354 1.1066 1.549 1.1049 1.1088 1.5503 1.1085 1.1061 1.5481 1.1097 1.107 1.5481 1.1069 1.1097 1.1098 1.1074 1.5431 1.1025 1.1123 1.5455 1.1116 1.1081 1.5507 1.1077 1.1205 1.5444 1.1102 1.1081 1.544 1.1086 1.109 1.544 1.1074 1.1108 1.1064 1.1053 1.1063 1.1065 1.1058 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 10 11 10 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 1 1 2 2 2 2 12 12 31 11 11 11 15 15 33 3 3 3 14 14 35 13 13 13 16 16 37 12 12 12 17 17 39 14 14 14 18 18 41 15 15 15 43 43 44 16 16 16 46 46 47 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 30 30 13 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 2 3 3 12 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.7221 125.8237 116.4192 117.2872 122.179 109.8199 106.3482 107.522 112.1537 109.4582 111.3881 110.4225 109.1747 108.6533 110.7566 109.7326 108.0408 110.2093 109.0082 109.6682 109.7084 110.885 107.2975 111.229 109.2723 109.8281 109.2248 110.4483 106.7245 111.4038 109.665 109.3455 110.4253 109.1443 106.7374 111.1121 109.1515 110.2912 109.0954 110.1417 106.9444 110.3616 120.6639 128.9745 110.7775 108.1387 111.0591 110.4556 109.4701 106.8604 112.4593 109.6707 109.0889 108.8426 109.8832 106.7326 111.8832 107.4553 114.6883 108.1922 108.3191 105.96 113.8598 108.7739 107.9807 109.6158 109.3267 107.0534 112.6429 109.1983 109.3074 109.5987 109.5466 106.3494 112.6631 109.0163 109.2823 109.6841 109.4446 106.564 110.9731 111.4471 111.0118 107.8021 107.63 107.8102 110.8202 111.5633 111.1199 107.7771 107.5556 107.8327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 11 11 30 30 10 10 10 30 30 30 13 13 10 10 10 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 2 2 2 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 3 3 3 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 14 14 14 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 10 10 13 13 13 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 19 2 3 1 3 1 3 12 31 32 12 31 32 1 2 14 35 36 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 15 33 34 15 33 34 15 33 34 17 39 40 17 39 40 17 39 40 16 37 38 16 37 38 16 37 38 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 83.3921 -155.0442 -35.6279 -174.7895 5.2189 -5.2966 174.6941 -177.1805 2.8103 152.9501 31.7765 -85.1722 -35.229 -156.4026 86.6488 179.4189 -0.5711 105.5643 -135.8164 -18.314 174.7313 -63.2727 54.3373 56.7107 178.7067 -63.6832 -67.4453 54.5507 172.1607 -176.713 -56.256 60.9438 -56.6504 63.8067 -178.9936 66.4246 -173.1183 -55.9186 -55.3981 65.2685 -177.9787 -176.4573 -55.7907 60.9621 64.3469 -174.9865 -58.2337 55.575 178.1314 -65.1513 -64.4602 58.0963 174.8135 177.1983 -60.2453 56.472 55.1624 -65.1901 177.5946 -65.5322 174.1153 56.9 177.3846 57.0321 -60.1832 -55.3206 65.065 -177.8393 -177.4389 -57.0533 60.0424 65.5235 -174.0908 -56.9952 178.1085 56.8495 -59.7178 -62.096 176.6449 60.0776 55.3043 -65.9548 177.4779 -179.5315 58.4566 -57.5085 -57.8003 -179.8121 64.2227 58.7455 -63.2664 -179.2315 -68.0828 169.3657 53.5188 173.7361 51.1846 -64.6622 59.2991 -63.2524 -179.0992 177.7455 55.7403 -60.3659 -60.1663 177.8285 61.7223 56.8933 -65.1118 178.782 59.7483 179.9052 -59.9015 -178.4663 -58.3095 61.8839 -62.1395 58.0174 178.2108 -60.3814 179.5191 59.1451 61.2458 -58.8537 -179.2277 177.8218 57.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278237 0.000000 2.320310 2.480827 0.000000 1.482305 3.667796 2.760562 0.000000 2.442773 4.218689 3.226584 1.529929 0.000000 2.329642 4.572903 4.169652 1.533509 2.557882 0.000000 3.791144 5.731267 4.513685 2.513951 1.532751 2.973297 0.000000 3.718821 5.993937 5.220377 2.513273 2.971467 1.533259 2.535294 0.000000 4.192165 6.349752 5.490429 2.934768 2.535434 2.534687 1.535477 1.535476 0.000000 1.376941 1.425498 1.299711 2.463556 3.112232 3.630044 4.565570 4.928167 5.286915 0.000000 2.577547 1.492659 3.760152 4.039969 4.694791 4.469918 6.133490 5.965518 6.425332 2.501419 0.000000 4.078265 2.466623 4.945031 5.532850 6.028960 5.952900 7.489727 7.430679 7.806125 3.795132 1.534861 0.000000 3.703150 3.057579 1.470375 4.220683 4.511879 5.638017 5.748103 6.657612 6.859184 2.444933 4.526844 5.393695 0.000000 4.497187 3.692616 2.504072 4.950180 4.766683 6.443383 5.965741 7.360869 7.251785 3.298691 5.147345 5.794089 1.540044 0.000000 4.957262 3.832365 6.252748 6.329733 6.856391 6.409744 8.206182 7.842779 8.268374 5.014776 2.526600 1.534527 6.851076 7.276814 0.000000 4.681020 3.321487 3.254355 5.448242 5.195866 6.828511 6.544057 7.890794 7.729095 3.495937 4.617428 4.909499 2.564097 1.532861 6.377755 0.000000 6.397340 4.997515 7.474106 7.791041 8.227456 7.925778 9.600096 9.347967 9.710477 6.301814 3.888738 2.531269 7.877047 8.160148 1.526671 7.072991 0.000000 5.964402 4.709588 4.623559 6.604811 6.063100 7.990903 7.276908 8.932872 8.550358 4.898795 5.867485 5.971657 3.914586 2.531573 7.350153 1.527436 7.866309 0.000000 2.113303 4.015966 2.488891 1.109552 2.205634 2.210757 2.911799 2.910214 3.479716 2.649923 4.629586 6.127235 3.853457 4.769206 7.043869 5.545979 8.490107 6.759312 0.000000 2.785858 4.076120 2.708214 2.169985 1.108962 3.507292 2.184682 3.966542 3.499911 2.940023 4.867896 6.107799 3.767896 3.816836 7.129127 4.371060 8.417540 5.165790 2.472635 0.000000 2.564667 4.085321 3.732197 2.169747 1.106735 2.868123 2.184722 3.424072 2.853664 3.299127 4.329047 5.526998 4.966173 5.060284 6.231306 5.163755 7.550317 5.930747 3.098515 1.767703 0.000000 2.452598 4.478644 4.626789 2.171207 2.860554 1.108098 3.413570 2.184248 2.842635 3.826481 4.072040 5.443208 6.075665 6.760797 5.705582 6.903643 7.201923 8.007819 3.103049 3.863150 2.728085 0.000000 2.613938 4.674541 4.378382 2.176326 3.507461 1.105436 3.971600 2.185995 3.498951 3.814363 4.487869 5.971873 5.795451 6.812629 6.376577 7.233404 7.901892 8.515851 2.488530 4.330090 3.865369 1.764860 0.000000 4.212565 6.134387 4.506552 2.818316 2.172850 3.405626 1.107588 2.832009 2.177414 4.829998 6.703841 8.112353 5.644445 5.946563 8.931510 6.763701 10.343792 7.526831 2.778125 2.482141 3.093380 4.106674 4.224616 0.000000 4.590532 6.320909 5.160422 3.473309 2.171294 3.974041 1.106102 3.493683 2.177693 5.247262 6.748150 7.995383 6.263740 6.218377 8.709445 6.715554 10.030316 7.227152 3.909955 2.532902 2.487667 4.236668 5.017101 1.767726 0.000000 4.490750 6.726974 6.196766 3.474021 3.974645 2.171418 3.493832 1.106140 2.177796 5.782714 6.489047 7.904174 7.650568 8.393877 8.121064 8.851467 9.618702 9.906240 3.908471 5.015367 4.252588 2.491937 2.528802 3.837365 4.331981 0.000000 4.139760 6.389949 5.246550 2.813097 3.397113 2.174553 2.828581 1.107468 2.176441 5.188374 6.538230 8.051387 6.611887 7.411770 8.576865 8.137049 10.094094 9.215784 2.771331 4.207689 4.109171 3.095435 2.493701 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0.000000 2.356095 2.435275 0.000000 1.493769 3.674640 2.752733 0.000000 2.482100 4.338427 3.308366 1.539489 0.000000 2.424886 4.688468 4.162422 1.535434 2.551531 0.000000 3.851611 5.829030 4.475225 2.536494 1.549038 2.988955 0.000000 3.813410 6.093545 5.137714 2.530903 2.983167 1.550269 2.553425 0.000000 4.311646 6.534096 5.467059 2.967317 2.555974 2.559626 1.548149 1.548112 0.000000 1.404336 1.391439 1.306654 2.467807 3.203231 3.692659 4.605501 4.957378 5.376645 0.000000 2.747052 1.472411 3.785298 4.237899 4.946010 4.863432 6.444833 6.381319 6.892489 2.549973 0.000000 4.160521 2.482131 4.883760 5.627714 6.103094 6.310015 7.640574 7.807004 8.178627 3.779705 1.543058 0.000000 3.727746 2.970065 1.471535 4.218779 4.628616 5.623545 5.726433 6.556075 6.839330 2.433266 4.439385 5.221783 0.000000 4.613883 3.879765 2.504179 4.958389 4.887724 6.473846 5.893983 7.263307 7.226609 3.418281 5.305839 5.826423 1.550657 0.000000 5.145164 3.862443 6.267935 6.579100 7.084673 6.973018 8.574057 8.482269 8.903034 5.069389 2.567397 1.545457 6.720004 7.360232 0.000000 4.642537 3.655592 3.136712 5.208065 4.900302 6.701196 6.080043 7.606771 7.413671 3.544650 4.872728 5.080664 2.593671 1.544399 6.570950 0.000000 6.548209 5.052706 7.446918 7.978745 8.347425 8.452285 9.853019 9.942566 10.264664 6.333946 3.946824 2.570912 7.704404 8.163407 1.543981 7.206388 0.000000 5.946972 5.128598 4.519618 6.336152 5.716940 7.830750 6.702464 8.577230 8.142963 4.986659 6.240762 6.279939 3.966431 2.570311 7.694044 1.543953 8.149041 0.000000 2.109766 3.913555 2.364276 1.106555 2.174730 2.195734 2.833692 2.846460 3.408627 2.564936 4.738598 6.148267 3.731762 4.576057 7.224359 5.150113 8.613755 6.304391 0.000000 2.747248 4.082554 2.797727 2.169813 1.104864 3.497989 2.198484 3.980060 3.518806 2.962727 4.935475 5.953509 3.911667 3.920804 7.103043 3.914056 8.261138 4.655495 2.464156 0.000000 2.668323 4.419305 3.974124 2.165945 1.108778 2.813829 2.188309 3.386774 2.835109 3.551719 4.742903 5.767889 5.273640 5.471262 6.589737 5.183248 7.804161 5.936330 3.079588 1.791339 0.000000 2.617677 4.776199 4.731353 2.166814 2.819184 1.108512 3.395122 2.188881 2.839887 4.014206 4.657367 5.995626 6.191847 6.965252 6.468749 6.957414 7.922078 8.046920 3.097476 3.816714 2.627294 0.000000 2.666375 4.698812 4.326596 2.173498 3.504097 1.106053 3.991063 2.202097 3.523985 3.815387 4.798062 6.310879 5.717498 6.783360 6.913861 7.127847 8.440081 8.383485 2.507097 4.324972 3.814281 1.783607 0.000000 4.204480 6.075264 4.327622 2.815837 2.183045 3.404242 1.109705 2.834922 2.181650 4.744403 6.876178 8.123756 5.458792 5.640135 9.168612 6.092948 10.464172 6.715936 2.661906 2.503880 3.099557 4.079437 4.227775 0.000000 4.659355 6.470713 5.163896 3.496971 2.188198 3.992520 1.106980 3.516667 2.195364 5.322446 7.083116 8.142808 6.300104 6.210165 9.071106 6.242797 10.255330 6.620818 3.836693 2.543942 2.512804 4.219698 5.038158 1.778723 0.000000 4.605996 6.875215 6.128026 3.490464 3.987097 2.187158 3.516479 1.106949 2.195015 5.838234 6.984993 8.409095 7.557053 8.328092 8.923367 8.642101 10.402900 9.632791 3.853031 5.028257 4.211293 2.510026 2.540497 3.845807 4.363126 0.000000 4.168157 6.340591 5.037255 2.810476 3.397769 2.185106 2.833657 1.109747 2.180604 5.101202 6.814459 8.287577 6.358615 7.114011 9.079505 7.676361 10.552581 8.659713 2.675950 4.213284 4.071399 3.100628 2.512999 2.663758 3.844823 1.778881 0.000000 4.488234 6.670113 5.964471 3.383190 2.833712 2.835816 2.180733 2.179973 1.109753 5.666631 6.827927 8.016470 7.366301 7.709499 8.593990 7.686085 9.910671 8.377369 4.088320 3.848497 2.661836 2.665759 3.849076 3.093517 2.505323 2.504182 3.092259 0.000000 5.371344 7.584824 6.345830 3.970174 3.517957 3.519822 2.193658 2.191711 1.107382 6.380559 7.987862 9.281044 7.661593 7.987905 10.008690 8.256655 11.368258 8.890284 4.234366 4.364537 3.848029 3.850346 4.367459 2.503385 2.541786 2.538215 2.500424 1.781619 0.000000 3.227671 1.020082 2.669541 4.506892 5.101612 5.613503 6.566691 6.971501 7.388996 2.059062 2.141431 2.637033 2.653911 3.508463 4.127800 3.306328 5.100832 4.795860 4.581007 4.675858 5.255082 5.770100 5.588471 6.713695 7.165395 7.792164 7.127144 7.580871 8.411866 0.000000 2.362585 2.096275 3.996064 3.748864 4.338408 4.208128 5.801644 5.704493 6.127824 2.697780 1.102540 2.187637 4.920899 5.685194 2.840827 5.182383 4.273461 6.451987 4.470862 4.503435 3.957829 3.813855 4.290819 6.373576 6.403366 6.253300 6.281723 5.939669 7.233977 2.978926 0.000000 3.137127 2.140641 4.246120 4.571928 5.543445 4.958978 6.960838 6.504310 7.240393 3.061145 1.112343 2.182326 4.899172 5.985319 2.775905 5.755643 4.220235 7.190620 4.984468 5.653374 5.417892 4.802471 4.647395 7.334383 7.711417 6.998126 6.883716 7.218973 8.315525 2.695162 1.778852 0.000000 4.764171 2.714093 5.039563 6.237530 6.790035 7.016155 8.329837 8.515297 8.950493 4.104434 2.184363 1.111598 5.084466 5.720211 2.175721 5.069494 2.789991 6.293343 6.596758 6.530007 6.587393 6.829705 6.926786 8.700471 8.861470 9.158557 8.886220 8.885325 10.040704 2.459149 3.102159 2.556532 0.000000 4.308422 2.726162 4.889917 5.678654 5.872317 6.501984 7.410916 7.919600 8.081603 3.884815 2.174241 1.108112 5.183398 5.496767 2.186603 4.506614 2.812395 5.531965 6.245738 5.606735 5.462771 6.156163 6.683132 7.938536 7.775373 8.590467 8.435748 7.876044 9.171056 2.837242 2.516368 3.093843 1.781244 0.000000 4.370116 3.857120 2.090505 4.641406 5.174127 5.959885 6.069690 6.750921 7.137443 3.203754 5.289738 6.160067 1.107671 2.168865 7.626032 3.523275 8.646031 4.736263 3.918048 4.519822 5.962160 6.676766 5.947731 5.613564 6.705296 7.738788 6.373864 7.796008 7.864123 3.546840 5.786671 5.587374 5.956560 6.217599 0.000000 4.052213 2.647364 2.190513 4.857112 5.390206 6.169223 6.619312 7.267177 7.649024 2.658433 4.036813 4.619839 1.120505 2.179978 6.117877 2.825030 7.006787 4.267302 4.489425 4.735575 5.894727 6.636894 6.147511 6.445121 7.211709 8.209093 7.136495 8.093012 8.535079 2.000237 4.737350 4.428748 4.285723 4.684438 1.779049 0.000000 5.638507 4.688564 3.438709 6.003332 5.974773 7.503252 6.914614 8.270977 8.261617 4.374874 6.108984 6.497522 2.178329 1.110180 8.042649 2.183773 8.732143 2.819790 5.534954 5.000301 6.578516 8.032124 7.748305 6.576103 7.208338 9.335995 8.045868 8.784797 8.981126 4.131840 6.605776 6.730312 6.226041 6.187364 2.430031 2.517564 0.000000 4.733146 4.521861 2.687671 4.739069 4.469828 6.257713 5.240981 6.829461 6.652977 3.760084 5.929645 6.592920 2.166433 1.108147 8.093912 2.178524 8.972776 2.788574 4.283132 3.457364 5.171806 6.820358 6.675007 4.877852 5.480860 7.925010 6.617935 7.211346 7.310937 4.347811 6.142826 6.616491 6.614910 6.226189 2.506019 3.086137 1.783832 0.000000 4.974355 4.164466 6.434925 6.303324 6.710053 6.549801 8.137571 8.006209 8.352286 5.176004 2.795554 2.178153 7.087663 7.685285 1.108639 6.851166 2.182035 7.917157 7.082898 6.851469 6.080912 5.901138 6.582633 8.836572 8.589650 8.377012 8.710842 7.929682 9.446247 4.644203 2.617999 3.089314 3.091009 2.535816 8.018396 6.636871 8.473544 8.300737 0.000000 5.353744 4.142131 6.531436 6.789673 7.506184 7.038266 8.961322 8.573177 9.173732 5.324838 2.789891 2.179799 7.000613 7.833296 1.108950 7.223230 2.181595 8.457495 7.372561 7.606621 7.089555 6.579597 6.807450 9.505232 9.563756 8.936034 9.124525 8.912065 10.270401 4.412369 3.169590 2.536318 2.530315 3.098658 7.801851 6.349284 8.490002 8.580917 1.775106 0.000000 3.806668 3.131821 2.785303 4.379491 3.979798 5.829794 5.253432 6.763771 6.526552 2.922591 4.230731 4.567371 2.801599 2.173928 5.993938 1.107375 6.751141 2.182169 4.508283 3.057708 4.143511 5.989989 6.337515 5.421168 5.419525 7.771250 6.951705 6.709480 7.418297 3.086874 4.349130 5.185822 4.788492 3.955261 3.827693 3.129097 3.093012 2.535733 6.124341 6.680701 0.000000 4.923160 3.421004 3.548434 5.750035 5.631163 7.179021 6.931295 8.238686 8.173003 3.721993 4.529378 4.477163 2.843178 2.179891 5.969663 1.110761 6.467708 2.181601 5.736602 4.740927 5.818730 7.369148 7.494087 6.994645 7.161451 9.229605 8.343869 8.390681 9.078270 2.834250 5.025369 5.383564 4.287543 3.934834 3.804723 2.617006 2.523924 3.094188 6.397613 6.612745 1.778032 0.000000 6.974315 5.203424 7.582244 8.445958 8.888325 9.013678 10.421869 10.529498 10.911847 6.563954 4.268188 2.836044 7.646299 8.122789 2.197944 7.233251 1.106426 8.192696 8.966955 8.714411 8.452160 8.590263 8.931152 10.944712 10.859807 11.036711 11.052109 10.645869 12.018458 5.046662 4.831240 4.450831 2.599764 3.173967 8.535854 6.826166 8.567208 9.022886 3.108076 2.547787 6.936186 6.373766 0.000000 7.311405 5.992077 8.399994 8.714560 9.107256 9.036631 10.576465 10.516287 10.867852 7.235259 4.764404 3.534788 8.732795 9.233641 2.203056 8.279492 1.105272 9.207700 9.405011 9.111794 8.496502 8.420987 8.991149 11.241049 10.980633 10.882393 11.182412 10.439947 11.963974 6.113551 4.969942 4.898707 3.805975 3.828261 9.658622 8.045807 9.823336 10.020126 2.530330 2.527840 7.779838 7.563730 1.787054 0.000000 6.688372 5.224741 7.502453 8.060392 8.225698 8.637213 9.720955 10.072329 10.228749 6.446409 4.274447 2.837780 7.730680 7.983752 2.198331 6.864024 1.106288 7.634782 8.731794 8.062882 7.623134 8.080681 8.761666 10.368657 10.009988 10.587886 10.713212 9.834816 11.320009 5.255611 4.488594 4.791361 3.154469 2.627635 8.739443 7.100177 8.555406 8.759589 2.547251 3.108042 6.403042 6.153641 1.785914 1.787035 0.000000 6.035730 5.629396 4.639812 6.164157 5.355181 7.647638 6.129688 8.209051 7.629450 5.230615 6.769857 6.983217 4.274019 2.838377 8.379974 2.196022 8.938528 1.106480 6.102771 4.267033 5.642996 7.909409 8.294443 6.092752 5.930838 9.280449 8.259972 7.905265 8.280053 5.445069 6.843678 7.718234 7.108734 6.238658 4.936006 4.819009 3.195492 2.603186 8.492557 9.139470 2.540962 3.107072 9.069454 9.972931 8.417557 0.000000 6.295522 5.397620 5.205899 6.788662 6.079004 8.219296 7.123583 9.020072 8.512730 5.438599 6.307663 6.131540 4.790897 3.535378 7.433612 2.204866 7.732650 1.105766 6.918984 5.083179 6.100514 8.291822 8.818299 7.290228 6.956762 10.035961 9.224440 8.608845 9.294756 5.104261 6.459898 7.329863 6.208471 5.247462 5.663836 4.960533 3.830677 3.810354 7.612412 8.297167 2.536433 2.527282 7.825693 8.757904 7.095515 1.787212 0.000000 6.802431 5.802942 5.133955 7.207603 6.680790 8.725947 7.621013 9.465645 9.083322 5.720745 6.971497 6.938220 4.295836 2.833422 8.378016 2.200040 8.743170 1.106775 7.059992 5.602817 6.976377 9.007851 9.213406 7.527656 7.560713 10.537017 9.463088 9.382425 9.799075 5.311874 7.304754 7.862045 6.793033 6.241395 4.908306 4.499668 2.630606 3.138711 8.708322 9.103725 3.109424 2.552867 8.662063 9.822648 8.247688 1.785501 1.788082 0.000000 0.3602502 0.2171079 0.1561119 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= 230 231 231 231 231 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 14196 NPrTT= 69846 LenC2= 12409 LenP2D= 38165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.92D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -772.758713987835 -772.853933732017 -0.095219744182 -773.173972327676 -0.320038595659 -773.058118229520 0.115854098156 -773.248969594353 -0.190851364833 -773.255003030765 -0.006033436411 -773.255241302071 -0.000238271306 -773.255258919307 -0.000017617236 -773.254933203921 0.000325715386 -773.254933620641 -0.000000416720 -773.254933790140 -0.000000169499 -773.254933872786 -0.000000082646 -773.254933893822 -0.000000021036 -773.254933894674 -0.000000000852 -773.254933894783 -0.000000000110 -773.254933894796 -0.000000000013 -773.254933895 16 7.695380442907e+02 -4.593911055873e+03 1.653325518233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.82958017e-01 1.22324080e-01 -7.56732580e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003359017 0.005596112 -0.001192173 0.006020744 0.014178215 0.010760347 -0.000833448 0.001177264 0.000840484 -0.013208834 0.002230281 -0.001269149 0.004561059 -0.009345658 -0.000298721 0.002636588 0.003073521 0.003233521 0.007012467 -0.001370562 -0.005183404 0.000162699 0.009325901 0.002291222 0.005576194 0.004500501 -0.001544620 -0.006496583 -0.013362847 -0.002460684 0.004996430 -0.004808260 -0.006387686 0.003932259 0.002672320 -0.001450192 0.012252621 0.005976960 0.010729200 0.000533407 -0.001914643 0.002652092 -0.000687662 0.001415142 0.000307995 -0.000808939 0.005564663 -0.004683957 -0.004987747 0.002560830 -0.002788831 -0.002555459 -0.001168888 -0.003997066 0.001181116 0.000576696 -0.003514627 -0.000713154 0.002201353 0.001890024 -0.001731128 0.004146915 0.000778578 0.002215939 -0.001889174 -0.001799373 0.000356262 -0.001617357 0.001321865 0.000062652 0.000590921 0.001827823 0.000668611 -0.000485439 -0.000759880 -0.000050518 0.001141127 0.000296715 0.001335887 -0.001322778 0.000565554 -0.001981077 -0.000447834 -0.000971467 0.001354679 0.000867419 0.000050883 0.001087254 -0.005612338 -0.002235995 -0.005016844 -0.006292738 0.005124172 -0.000884792 -0.000398390 -0.000219501 -0.001869622 -0.000254691 0.003037262 0.001275189 0.001709960 0.000197973 -0.004858330 -0.001961615 -0.004448625 -0.003844455 -0.003060143 -0.000907595 -0.001233776 -0.003015222 0.000599269 -0.000757608 0.001374690 0.001450856 0.001095827 -0.000625986 -0.000157751 0.000133307 -0.000083676 0.001209231 0.000569964 -0.002298410 0.001676536 -0.000993839 -0.001461063 0.002046504 -0.002541687 -0.003807298 0.005037666 -0.004722385 0.004110752 -0.002207749 0.002457253 -0.003518729 -0.004855465 0.005626346 0.002941956 -0.002474036 -0.004683287 -0.001247746 -0.005323117 0.001715439 -0.006562012 0.003205894 0.014178215 0.004022478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.266950815212 -773.266975316353 -0.000024501141 -773.266975309787 0.000000006567 -773.266975381681 -0.000000071894 -773.266975384450 -0.000000002769 -773.266975388020 -0.000000003571 -773.266975388096 -0.000000000075 -773.266975388114 -0.000000000018 -773.266975388 8 7.691232541942e+02 -4.566747750396e+03 1.639949205820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390626. IVT= 194326 IEndB= 194326 NGot= 939524096 MDV= 521132111 LenX= 521132111 LenY= 521074070 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769828 -14.006004 -13.950310 -9.996126 -9.932482 -9.922974 -9.911847 -9.895575 -9.895069 -9.885658 -9.883918 -9.883483 -9.883131 -9.881565 -9.881518 -9.880421 -9.876445 -9.874753 -0.958634 -0.845669 -0.793144 -0.741041 -0.716657 -0.701234 -0.664102 -0.659135 -0.648586 -0.636543 -0.575252 -0.564515 -0.552836 -0.538578 -0.523080 -0.509380 -0.500178 -0.482041 -0.450892 -0.441786 -0.424220 -0.414822 -0.405885 -0.392916 -0.384682 -0.381116 -0.380316 -0.376381 -0.370976 -0.368302 -0.356140 -0.340280 -0.337221 -0.329028 -0.326435 -0.322159 -0.313820 -0.310036 -0.303949 -0.297691 -0.293703 -0.290076 -0.285695 -0.282906 -0.277400 -0.273106 -0.271117 -0.264861 -0.260015 -0.252611 -0.209299 -0.185300 -0.169213 0.026270 0.049319 0.072911 0.087892 0.089280 0.097303 0.106405 0.111145 0.113358 0.117096 0.121868 0.122804 0.125264 0.133256 0.137535 0.138122 0.143747 0.148812 0.151150 0.157163 0.159893 0.163868 0.172550 0.175678 0.176341 0.182862 0.185162 0.190929 0.192075 0.195287 0.196078 0.198123 0.199798 0.203138 0.205476 0.209671 0.216482 0.217944 0.222153 0.224226 0.228857 0.231916 0.233462 0.239409 0.243412 0.246336 0.252178 0.263571 0.266928 0.277059 0.284429 0.285938 0.291987 0.299774 0.307297 0.311590 0.312216 0.316732 0.320560 0.321803 0.326449 0.338844 0.345245 0.351526 0.360285 0.361947 0.365619 0.377805 0.386948 0.392606 0.399590 0.410298 0.411689 0.424597 0.430935 0.435576 0.437830 0.455136 0.467102 0.469571 0.472459 0.482957 0.483271 0.489376 0.502758 0.518547 0.530520 0.539734 0.549139 0.571195 0.598472 0.608188 0.687139 0.708455 0.716635 0.724436 0.725251 0.762917 0.780675 0.808129 0.846406 0.854127 0.855414 0.867961 0.879273 0.888845 0.922803 0.940535 0.948638 0.963585 0.968256 0.969940 0.979532 0.980932 0.994219 1.013442 1.020729 1.027905 1.043797 1.052675 1.065327 1.078172 1.079743 1.090284 1.096824 1.103789 1.112353 1.118196 1.122290 1.125662 1.147270 1.163105 1.164712 1.182024 1.190613 1.201835 1.207533 1.213835 1.237177 1.250240 1.259874 1.296858 1.325635 1.359636 1.389713 1.411268 1.430982 1.466676 1.509896 1.556928 1.856003 22.420434 22.479668 22.501701 22.511287 22.584944 22.594250 22.604887 22.614749 22.641294 22.656566 22.662697 22.672911 22.674342 22.678138 22.700444 31.527167 31.597076 41.588714 29.115921 22.046085 22.046569 15.959279 15.959566 15.959075 15.959027 15.958034 15.958882 15.958591 15.957737 15.958638 15.958413 15.956945 15.958991 15.958126 15.956849 15.957769 2.403231 2.007644 1.907554 1.360853 1.392156 1.413824 1.511485 1.412955 1.509409 1.497493 1.566213 1.505085 1.488683 1.377719 1.273475 1.381713 1.403143 1.162929 1.527374 1.318772 0.923370 1.045808 1.224333 1.132116 1.130334 1.047613 0.997807 1.062332 1.035755 1.044708 1.278561 1.283696 1.214023 1.280368 1.197121 1.177968 1.097442 1.251961 1.347259 1.375232 1.174883 1.126317 1.267572 1.188873 1.286541 1.118512 1.178805 1.600617 1.291690 1.508401 2.059476 1.817063 1.788862 2.043423 1.492343 1.642093 1.027323 1.118584 1.132261 1.105511 1.015547 1.073538 1.105611 1.179847 1.037702 1.099340 1.037159 1.488235 1.084011 1.136346 1.377968 1.091846 1.226205 1.313338 1.293845 1.413424 0.958818 1.284292 0.925107 1.384470 1.220766 1.272396 1.218003 1.341794 1.349999 1.295618 1.191673 1.234017 1.243016 1.200815 1.427620 1.389913 1.377548 1.522197 1.378762 1.222828 1.291992 1.766241 1.302650 1.429684 1.390357 1.353416 1.302211 1.332170 1.500367 1.295522 1.266904 1.641612 1.555847 1.472534 1.564420 1.687818 1.431612 1.703092 1.454727 1.551928 1.480608 1.457906 1.392754 1.660095 1.504737 1.588241 1.675310 1.598645 2.189403 1.852700 1.838457 1.921476 1.719645 2.459658 2.919981 2.610613 2.360259 2.301010 2.499889 2.334898 2.406108 2.359684 2.122974 2.581436 2.204848 2.637967 2.018384 1.923585 2.119164 1.837787 2.062524 1.750592 2.056408 1.975995 2.244196 2.467488 2.306612 2.967889 2.725615 2.953378 2.783472 2.965124 2.704382 2.746104 3.059497 3.026513 3.018442 3.017593 3.078434 3.039176 3.017831 3.008690 2.771784 2.902982 2.730026 2.884062 2.814959 2.609854 2.599159 2.823055 2.685569 2.594541 2.682267 2.721608 2.627772 2.596850 2.588728 2.702536 2.680944 2.656210 2.711237 2.701499 2.683695 2.729848 2.620436 2.759480 2.623975 2.710161 3.007041 2.952916 2.766019 2.835952 2.956938 2.850732 3.003709 3.850322 3.764825 5.285329 57.398489 57.417308 57.415101 57.415719 57.407967 57.408258 57.405951 57.411778 57.388694 57.387409 57.371701 57.364906 57.374092 57.382541 57.389290 80.071584 80.068866 105.842504 7.691232541942D+02 PT4359.100S Mon Feb 5 04:06:29 2018 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.314395 -0.367382 -0.086960 0.052418 -0.453794 -0.459705 -0.405376 -0.399287 -0.391501 0.211561 -0.340157 -0.373639 -0.491910 -0.339753 -0.345806 -0.342176 -0.702390 -0.707234 0.250030 0.241615 0.202525 0.207275 0.212342 0.199906 0.200349 0.201080 0.195845 0.189205 0.201556 0.275384 0.228663 0.206346 0.180493 0.210911 0.213769 0.159544 0.183873 0.207526 0.198455 0.195588 0.235201 0.176813 0.212086 0.219943 0.214968 0.212713 0.215434 0.208047 0.00000 -9.92297 -9.91185 -9.89557 -9.89507 -9.88566 -9.88392 -9.88348 -9.88313 -9.88156 -9.88152 -9.88042 -9.87644 -9.87475 -0.95863 -0.84567 -0.79314 -0.74104 -0.71666 -0.70123 -0.66410 -0.65913 -0.64859 -0.63654 -0.57525 -0.56451 -0.55284 -0.53858 -0.52308 -0.50938 -0.50018 -0.48204 -0.45089 -0.44179 -0.42422 -0.41482 -0.40589 -0.39292 -0.38468 -0.38112 -0.38032 -0.37638 -0.37098 -0.36830 -0.35614 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76983 -14.00600 -13.95031 -9.99613 -9.93248 -9.92297 -9.91185 -9.89557 -9.89507 -9.88566 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0.21220 0.13373 1.17428 0.81419 0.72315 0.63580 0.87934 0.86050 0.92604 0.12022 0.09868 0.22002 1.17430 0.81426 0.72249 0.63034 0.87250 0.86077 0.91909 0.12893 0.07866 0.19649 1.17431 0.81427 0.72301 0.62477 0.86016 0.91002 0.88153 0.08737 0.18658 0.13239 1.17431 0.81428 0.72331 0.62654 0.90684 0.86724 0.87717 0.16509 0.09943 0.13232 1.17441 0.81442 0.78374 0.18379 0.86847 0.81491 0.82917 0.09591 0.01770 0.16218 1.17432 0.81428 0.73223 0.62509 0.83634 0.87129 0.92404 0.05746 0.11068 0.18388 1.17431 0.81424 0.72471 0.61698 0.87420 0.87830 0.90278 0.07439 0.14952 0.16739 1.17434 0.81422 0.73020 0.66310 0.91385 0.79919 0.91302 0.20718 0.08304 0.17825 1.17434 0.81424 0.72900 0.59743 0.89792 0.88962 0.85851 0.17311 0.13287 0.06024 1.17430 0.81431 0.72441 0.60604 0.86533 0.88228 0.90421 0.07519 0.14234 0.15330 1.17431 0.81430 0.72541 0.60098 0.88449 0.90625 0.86054 0.15198 0.16119 0.06532 1.17426 0.81437 0.72490 0.68546 0.89210 0.90332 0.90447 0.18023 0.20391 0.20581 1.17427 0.81436 0.72493 0.68657 0.90614 0.89732 0.89475 0.21381 0.19353 0.18343 0.51082 0.25190 0.51239 0.25598 0.51178 0.29530 0.51196 0.28938 0.51367 0.27672 0.51293 0.28915 0.51485 0.28679 0.51514 0.28490 0.51320 0.29171 0.51322 0.29938 0.51509 0.28663 0.49705 0.20446 0.51135 0.24980 0.51425 0.28511 0.51323 0.30849 0.51199 0.27716 0.51507 0.26340 0.51618 0.34363 0.51291 0.30549 0.51143 0.28598 0.51362 0.28770 0.51371 0.29123 0.51314 0.26767 0.51428 0.30996 0.51078 0.28084 0.51116 0.27101 0.51070 0.27746 0.51054 0.27815 0.51138 0.27597 0.51091 0.28399 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329167 -0.404801 -0.122553 0.069173 -0.438425 -0.452221 -0.397834 -0.394402 -0.386522 0.255289 -0.329586 -0.376807 -0.476391 -0.327277 -0.341717 -0.344771 -0.688844 -0.689090 0.237287 0.231627 0.192916 0.198668 0.209609 0.197923 0.198367 0.199959 0.195090 0.187403 0.198281 0.298497 0.238845 0.200641 0.178274 0.210850 0.221530 0.140193 0.181598 0.202592 0.198680 0.195059 0.219187 0.175762 0.208382 0.217830 0.211839 0.211305 0.212650 0.205099 0.00000 -6.46545113e-01 -1.05348727e-01 -1.81729928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6434 -0.2678 -0.4619 1.7279 -107.0508 -109.7498 -114.7192 3.9028 -1.3359 -2.1204 3.4558 0.7568 -4.2126 3.9028 -1.3359 -2.1204 -22.1115 7.4797 -29.3084 -1.6665 8.5979 -5.7311 -4.7472 3.5013 1.0052 5.1141 -5347.0913 -3925.1653 -933.9457 -511.9332 -318.2295 -489.2704 -175.7437 -300.1520 -143.8045 -1552.5186 -1057.2327 -809.7419 -56.5527 -93.0045 -166.9959 0 -773.2669754 5.378E-9 1.294E-5 2.5693033,0.5626737,-3.131977,2.9016633,-0.993177,-1.5764456 C01 [X(C15H30N2O1)] -0.6465451 -0.1053487 -0.1817299 @ 0.000012482 0.000010152 0.000003852 0.000025061 0.000008567 -0.000039570 0.000005031 -0.000024446 -0.000025980 -0.000013712 -0.000021325 -0.000040921 0.000013322 0.000005469 -0.000001335 -0.000002600 -0.000003711 -0.000013735 0.000009947 -0.000001378 -0.000012618 0.000022019 -0.000012529 -0.000015525 -0.000004923 -0.000016647 -0.000005829 -0.000020674 0.000013964 0.000063358 -0.000025281 0.000010526 0.000009333 -0.000008713 0.000026338 0.000005494 -0.000016479 0.000026672 -0.000002286 0.000016979 -0.000017112 0.000002943 0.000006453 -0.000005033 0.000006025 -0.000009328 0.000001840 0.000010210 0.000000893 0.000013024 0.000016584 -0.000018749 -0.000007050 0.000005691 0.000013807 0.000003564 0.000001115 -0.000001598 -0.000001064 -0.000005579 0.000001234 -0.000011653 -0.000005188 0.000010407 -0.000003491 -0.000001320 0.000010919 0.000005499 -0.000005393 0.000000129 -0.000014733 -0.000014137 0.000006281 -0.000007541 -0.000011082 0.000018006 -0.000001655 -0.000015663 0.000007467 -0.000003484 -0.000011021 0.000011435 -0.000007759 -0.000015579 0.000013385 -0.000006058 -0.000016818 -0.000009142 0.000003515 0.000014472 0.000004960 0.000002547 0.000005235 0.000007373 0.000009399 0.000004257 0.000001292 0.000006738 0.000009478 -0.000001803 0.000001977 0.000010591 -0.000000093 0.000001449 0.000010280 0.000004407 -0.000004091 0.000002229 -0.000005819 0.000006896 0.000015673 -0.000010427 -0.000015812 -0.000007253 -0.000000962 0.000008618 0.000008440 0.000000708 0.000014823 0.000008508 -0.000002958 -0.000004251 0.000008759 -0.000006817 -0.000003238 0.000004898 -0.000006556 0.000013204 0.000013150 -0.000006576 0.000011176 0.000010155 -0.000007967 0.000008909 0.000010694 -0.000011769 -0.000007364 0.000001804 -0.000015923 -0.000006480 0.000002538 -0.000015130 -0.000006962 0.000001066 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239295 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H30N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16609.inp" -scrdir="/scratch/" chk=000239295-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 000239295 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000418 0.000108 0.069922 0.024982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.243200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1384.4083165079 240 552 240 71 71 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 48 48 48 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295225 0.000000 2.356096 2.435275 0.000000 1.493769 3.674640 2.752734 0.000000 2.482101 4.338427 3.308367 1.539489 0.000000 2.424886 4.688468 4.162423 1.535434 2.551531 0.000000 3.851611 5.829030 4.475225 2.536493 1.549037 2.988955 0.000000 3.813410 6.093545 5.137715 2.530903 2.983167 1.550269 2.553425 0.000000 4.311646 6.534095 5.467059 2.967316 2.555974 2.559626 1.548149 1.548112 0.000000 1.404335 1.391439 1.306654 2.467807 3.203232 3.692659 4.605501 4.957378 5.376645 0.000000 2.747051 1.472411 3.785298 4.237899 4.946010 4.863432 6.444832 6.381319 6.892489 2.549973 0.000000 4.160521 2.482132 4.883761 5.627715 6.103095 6.310015 7.640574 7.807004 8.178627 3.779706 1.543059 0.000000 3.727746 2.970064 1.471535 4.218780 4.628617 5.623545 5.726433 6.556075 6.839330 2.433267 4.439384 5.221783 0.000000 4.613883 3.879764 2.504179 4.958390 4.887725 6.473846 5.893983 7.263308 7.226609 3.418281 5.305839 5.826423 1.550658 0.000000 5.145164 3.862443 6.267935 6.579100 7.084673 6.973018 8.574056 8.482269 8.903034 5.069389 2.567397 1.545456 6.720003 7.360231 0.000000 4.642537 3.655591 3.136713 5.208066 4.900303 6.701197 6.080043 7.606771 7.413671 3.544650 4.872728 5.080664 2.593672 1.544400 6.570950 0.000000 6.548208 5.052706 7.446919 7.978745 8.347425 8.452284 9.853018 9.942566 10.264664 6.333946 3.946824 2.570912 7.704404 8.163406 1.543980 7.206387 0.000000 5.946972 5.128598 4.519618 6.336152 5.716940 7.830750 6.702463 8.577229 8.142963 4.986659 6.240761 6.279939 3.966431 2.570311 7.694044 1.543953 8.149041 0.000000 2.109766 3.913555 2.364276 1.106555 2.174730 2.195734 2.833692 2.846460 3.408626 2.564935 4.738598 6.148267 3.731762 4.576057 7.224359 5.150113 8.613754 6.304391 0.000000 2.747248 4.082554 2.797727 2.169812 1.104864 3.497988 2.198484 3.980060 3.518805 2.962727 4.935474 5.953509 3.911667 3.920804 7.103043 3.914056 8.261138 4.655495 2.464155 0.000000 2.668323 4.419305 3.974125 2.165945 1.108777 2.813829 2.188308 3.386774 2.835108 3.551719 4.742903 5.767890 5.273641 5.471263 6.589738 5.183248 7.804161 5.936330 3.079587 1.791339 0.000000 2.617677 4.776199 4.731354 2.166815 2.819184 1.108512 3.395122 2.188881 2.839888 4.014206 4.657367 5.995626 6.191847 6.965252 6.468749 6.957414 7.922078 8.046920 3.097476 3.816714 2.627295 0.000000 2.666375 4.698813 4.326596 2.173499 3.504098 1.106053 3.991063 2.202097 3.523985 3.815387 4.798062 6.310879 5.717498 6.783360 6.913861 7.127848 8.440081 8.383485 2.507097 4.324972 3.814281 1.783607 0.000000 4.204481 6.075265 4.327623 2.815837 2.183045 3.404242 1.109705 2.834923 2.181649 4.744404 6.876178 8.123757 5.458793 5.640136 9.168612 6.092949 10.464172 6.715935 2.661906 2.503880 3.099556 4.079437 4.227776 0.000000 4.659355 6.470713 5.163897 3.496971 2.188198 3.992521 1.106980 3.516667 2.195364 5.322446 7.083116 8.142809 6.300105 6.210165 9.071105 6.242797 10.255329 6.620817 3.836694 2.543943 2.512804 4.219699 5.038158 1.778723 0.000000 4.605996 6.875215 6.128026 3.490463 3.987096 2.187157 3.516479 1.106949 2.195014 5.838234 6.984993 8.409094 7.557053 8.328092 8.923367 8.642100 10.402900 9.632790 3.853031 5.028257 4.211292 2.510025 2.540497 3.845807 4.363126 0.000000 4.168158 6.340591 5.037255 2.810476 3.397769 2.185107 2.833657 1.109747 2.180603 5.101202 6.814459 8.287578 6.358616 7.114012 9.079505 7.676361 10.552581 8.659713 2.675951 4.213284 4.071399 3.100628 2.513000 2.663758 3.844823 1.778881 0.000000 4.488234 6.670114 5.964472 3.383189 2.833711 2.835816 2.180733 2.179972 1.109753 5.666631 6.827927 8.016470 7.366301 7.709499 8.593990 7.686085 9.910670 8.377368 4.088319 3.848497 2.661836 2.665759 3.849077 3.093516 2.505323 2.504182 3.092259 0.000000 5.371345 7.584824 6.345831 3.970174 3.517957 3.519822 2.193658 2.191711 1.107382 6.380559 7.987862 9.281044 7.661593 7.987905 10.008690 8.256655 11.368258 8.890284 4.234366 4.364537 3.848029 3.850347 4.367460 2.503384 2.541787 2.538215 2.500424 1.781619 0.000000 3.227670 1.020081 2.669540 4.506892 5.101613 5.613503 6.566690 6.971501 7.388995 2.059062 2.141431 2.637034 2.653910 3.508462 4.127800 3.306327 5.100832 4.795860 4.581007 4.675857 5.255082 5.770101 5.588471 6.713695 7.165395 7.792164 7.127144 7.580871 8.411866 0.000000 2.362585 2.096276 3.996065 3.748865 4.338409 4.208128 5.801644 5.704493 6.127824 2.697780 1.102540 2.187637 4.920899 5.685194 2.840827 5.182383 4.273461 6.451987 4.470862 4.503435 3.957829 3.813855 4.290819 6.373577 6.403367 6.253300 6.281724 5.939669 7.233977 2.978926 0.000000 3.137127 2.140641 4.246120 4.571928 5.543445 4.958978 6.960838 6.504310 7.240392 3.061145 1.112343 2.182327 4.899172 5.985319 2.775905 5.755642 4.220235 7.190620 4.984467 5.653373 5.417892 4.802471 4.647395 7.334383 7.711417 6.998125 6.883716 7.218973 8.315525 2.695162 1.778851 0.000000 4.764170 2.714093 5.039563 6.237530 6.790035 7.016155 8.329836 8.515296 8.950492 4.104434 2.184362 1.111597 5.084466 5.720211 2.175720 5.069493 2.789991 6.293343 6.596757 6.530006 6.587394 6.829704 6.926786 8.700471 8.861470 9.158557 8.886220 8.885325 10.040704 2.459150 3.102159 2.556533 0.000000 4.308422 2.726162 4.889917 5.678654 5.872317 6.501984 7.410916 7.919600 8.081603 3.884816 2.174241 1.108112 5.183397 5.496766 2.186603 4.506613 2.812395 5.531965 6.245738 5.606735 5.462772 6.156163 6.683133 7.938536 7.775373 8.590467 8.435748 7.876045 9.171056 2.837242 2.516368 3.093843 1.781244 0.000000 4.370116 3.857119 2.090505 4.641406 5.174128 5.959885 6.069689 6.750921 7.137442 3.203754 5.289737 6.160067 1.107670 2.168865 7.626031 3.523276 8.646030 4.736264 3.918048 4.519821 5.962160 6.676766 5.947730 5.613564 6.705296 7.738787 6.373864 7.796008 7.864123 3.546839 5.786671 5.587373 5.956560 6.217598 0.000000 4.052213 2.647365 2.190513 4.857113 5.390207 6.169224 6.619312 7.267178 7.649024 2.658433 4.036814 4.619841 1.120504 2.179977 6.117877 2.825030 7.006788 4.267302 4.489425 4.735575 5.894728 6.636894 6.147511 6.445121 7.211709 8.209093 7.136496 8.093013 8.535079 2.000238 4.737351 4.428748 4.285723 4.684439 1.779048 0.000000 5.638507 4.688563 3.438708 6.003332 5.974773 7.503252 6.914614 8.270977 8.261616 4.374874 6.108983 6.497522 2.178329 1.110179 8.042648 2.183773 8.732143 2.819790 5.534954 5.000301 6.578516 8.032124 7.748305 6.576103 7.208337 9.335995 8.045868 8.784796 8.981126 4.131839 6.605775 6.730312 6.226040 6.187363 2.430031 2.517563 0.000000 4.733146 4.521861 2.687671 4.739069 4.469829 6.257713 5.240981 6.829461 6.652977 3.760084 5.929644 6.592920 2.166433 1.108147 8.093911 2.178524 8.972776 2.788574 4.283133 3.457364 5.171806 6.820358 6.675007 4.877852 5.480860 7.925010 6.617935 7.211346 7.310937 4.347810 6.142826 6.616491 6.614910 6.226188 2.506019 3.086137 1.783832 0.000000 4.974354 4.164466 6.434925 6.303324 6.710053 6.549801 8.137570 8.006209 8.352286 5.176004 2.795554 2.178152 7.087662 7.685284 1.108639 6.851165 2.182034 7.917156 7.082898 6.851468 6.080912 5.901138 6.582633 8.836572 8.589649 8.377011 8.710842 7.929683 9.446247 4.644203 2.617999 3.089314 3.091008 2.535816 8.018396 6.636871 8.473543 8.300736 0.000000 5.353744 4.142131 6.531436 6.789673 7.506184 7.038265 8.961322 8.573176 9.173732 5.324838 2.789891 2.179798 7.000613 7.833295 1.108950 7.223229 2.181595 8.457494 7.372561 7.606621 7.089555 6.579597 6.807450 9.505232 9.563756 8.936033 9.124525 8.912065 10.270401 4.412369 3.169589 2.536318 2.530315 3.098658 7.801851 6.349285 8.490002 8.580917 1.775107 0.000000 3.806668 3.131821 2.785303 4.379491 3.979798 5.829795 5.253431 6.763771 6.526552 2.922592 4.230731 4.567372 2.801600 2.173928 5.993938 1.107375 6.751141 2.182169 4.508283 3.057708 4.143511 5.989990 6.337515 5.421168 5.419524 7.771250 6.951706 6.709480 7.418297 3.086874 4.349131 5.185822 4.788493 3.955262 3.827693 3.129098 3.093011 2.535733 6.124341 6.680701 0.000000 4.923160 3.421004 3.548435 5.750036 5.631164 7.179021 6.931295 8.238686 8.173003 3.721994 4.529378 4.477164 2.843178 2.179891 5.969664 1.110760 6.467708 2.181601 5.736602 4.740927 5.818731 7.369149 7.494088 6.994645 7.161451 9.229604 8.343869 8.390681 9.078270 2.834250 5.025370 5.383565 4.287544 3.934834 3.804723 2.617006 2.523923 3.094187 6.397614 6.612745 1.778032 0.000000 6.974315 5.203424 7.582244 8.445959 8.888325 9.013678 10.421869 10.529498 10.911847 6.563954 4.268188 2.836044 7.646299 8.122789 2.197944 7.233251 1.106427 8.192696 8.966955 8.714411 8.452160 8.590263 8.931152 10.944712 10.859807 11.036710 11.052110 10.645869 12.018458 5.046662 4.831240 4.450831 2.599764 3.173967 8.535853 6.826167 8.567207 9.022886 3.108075 2.547787 6.936186 6.373766 0.000000 7.311404 5.992077 8.399994 8.714560 9.107255 9.036631 10.576464 10.516287 10.867852 7.235259 4.764403 3.534787 8.732795 9.233640 2.203056 8.279491 1.105272 9.207700 9.405010 9.111793 8.496502 8.420986 8.991148 11.241049 10.980632 10.882392 11.182412 10.439947 11.963974 6.113551 4.969941 4.898707 3.805975 3.828261 9.658621 8.045807 9.823335 10.020126 2.530330 2.527839 7.779838 7.563731 1.787054 0.000000 6.688372 5.224741 7.502453 8.060392 8.225698 8.637213 9.720955 10.072329 10.228749 6.446409 4.274447 2.837779 7.730679 7.983752 2.198331 6.864024 1.106288 7.634782 8.731793 8.062882 7.623135 8.080681 8.761666 10.368657 10.009987 10.587886 10.713212 9.834817 11.320009 5.255612 4.488594 4.791361 3.154468 2.627635 8.739443 7.100178 8.555405 8.759589 2.547251 3.108042 6.403043 6.153642 1.785914 1.787035 0.000000 6.035730 5.629396 4.639812 6.164157 5.355181 7.647638 6.129688 8.209051 7.629450 5.230616 6.769857 6.983217 4.274019 2.838377 8.379974 2.196022 8.938528 1.106479 6.102771 4.267033 5.642996 7.909410 8.294444 6.092751 5.930837 9.280449 8.259972 7.905265 8.280053 5.445068 6.843678 7.718235 7.108734 6.238658 4.936006 4.819009 3.195492 2.603186 8.492557 9.139470 2.540961 3.107072 9.069454 9.972931 8.417557 0.000000 6.295521 5.397619 5.205899 6.788662 6.079004 8.219295 7.123583 9.020072 8.512729 5.438600 6.307662 6.131540 4.790896 3.535378 7.433611 2.204866 7.732649 1.105766 6.918983 5.083179 6.100514 8.291822 8.818299 7.290228 6.956761 10.035960 9.224439 8.608845 9.294756 5.104260 6.459898 7.329863 6.208470 5.247461 5.663836 4.960533 3.830677 3.810353 7.612411 8.297166 2.536432 2.527281 7.825692 8.757904 7.095514 1.787212 0.000000 6.802431 5.802941 5.133955 7.207603 6.680790 8.725947 7.621012 9.465644 9.083321 5.720745 6.971496 6.938220 4.295836 2.833422 8.378015 2.200040 8.743170 1.106775 7.059992 5.602816 6.976377 9.007851 9.213406 7.527656 7.560712 10.537017 9.463088 9.382424 9.799075 5.311873 7.304754 7.862045 6.793033 6.241395 4.908306 4.499668 2.630606 3.138711 8.708321 9.103724 3.109423 2.552866 8.662063 9.822648 8.247688 1.785501 1.788082 0.000000 C15H30N2O 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 0 224.17329999999987 AuxInfo=1/0/N:17,18,15,16,12,14,9,7,8,5,6,11,13,4,10,2,3,1/E:(8,9)(10,11)/CRV:15.3,17.2/rA:48ONN2CCCCCCC3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s11;s3;s13;s12;s14;s15;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3602502 0.2171079 0.1561119 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= 14196 NPrTT= 69846 LenC2= 12409 LenP2D= 38165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.92D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -772.787539597250 -772.871157021171 -0.083617423921 -773.178929024974 -0.307772003803 -773.057144679849 0.121784345125 -773.259722903999 -0.202578224150 -773.266326298063 -0.006603394063 -773.266658667848 -0.000332369786 -773.266698361481 -0.000039693633 -773.266979060073 -0.000280698592 -773.266979586949 -0.000000526876 -773.266979750629 -0.000000163680 -773.266979835343 -0.000000084714 -773.266979877450 -0.000000042107 -773.266979878346 -0.000000000896 -773.266979878450 -0.000000000104 -773.266979878511 -0.000000000061 -773.266979879 16 7.691231812387e+02 -4.566747784387e+03 1.639949306762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391034. IVT= 194734 IEndB= 194734 NGot= 939524096 MDV= 521131703 LenX= 521131703 LenY= 521073662 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= 28920 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425210155. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.90D+02 6.50D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 4.65D+01 2.43D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.64D-02 1.88D-02. 144 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.21D-05 2.22D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.24D-10 2.29D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.01D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.81D-15 Solved reduced A of dimension 635 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.578 0.724 192.927 0.915 -3.141 151.541 290.472 13.881 302.108 0.495 -18.932 245.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3855.700S Mon Feb 5 04:22:50 2018 -18.76983 -14.00599 -13.95032 -9.99613 -9.93248 -9.92297 -9.91185 -9.89558 -9.89507 -9.88566 -9.88392 -9.88348 -9.88313 -9.88156 -9.88152 -9.88042 -9.87645 -9.87475 -0.95863 -0.84567 -0.79314 -0.74104 -0.71666 -0.70123 -0.66410 -0.65913 -0.64859 -0.63654 -0.57525 -0.56451 -0.55284 -0.53858 -0.52308 -0.50938 -0.50018 -0.48204 -0.45089 -0.44178 -0.42422 -0.41482 -0.40588 -0.39291 -0.38468 -0.38112 -0.38031 -0.37638 -0.37098 -0.36830 -0.35614 -0.34028 -0.33722 -0.32903 -0.32643 -0.32216 -0.31382 -0.31004 -0.30395 -0.29769 -0.29370 -0.29007 -0.28569 -0.28291 -0.27740 -0.27311 -0.27112 -0.26486 -0.26001 -0.25261 -0.20929 -0.18530 -0.16921 0.02627 0.04932 0.07291 0.08789 0.08929 0.09731 0.10642 0.11115 0.11336 0.11712 0.12187 0.12281 0.12526 0.13327 0.13753 0.13813 0.14375 0.14881 0.15116 0.15716 0.15991 0.16387 0.17255 0.17568 0.17635 0.18287 0.18516 0.19095 0.19208 0.19530 0.19607 0.19813 0.19980 0.20314 0.20547 0.20968 0.21649 0.21798 0.22215 0.22425 0.22886 0.23192 0.23347 0.23942 0.24342 0.24634 0.25216 0.26362 0.26696 0.27707 0.28444 0.28596 0.29200 0.29979 0.30729 0.31159 0.31223 0.31673 0.32057 0.32181 0.32645 0.33885 0.34528 0.35154 0.36029 0.36195 0.36562 0.37780 0.38696 0.39261 0.39961 0.41030 0.41172 0.42465 0.43095 0.43560 0.43785 0.45513 0.46708 0.46958 0.47246 0.48296 0.48328 0.48938 0.50279 0.51856 0.53052 0.53973 0.54914 0.57123 0.59842 0.60817 0.68712 0.70846 0.71662 0.72442 0.72523 0.76287 0.78067 0.80813 0.84640 0.85412 0.85541 0.86795 0.87927 0.88887 0.92279 0.94054 0.94864 0.96359 0.96826 0.96995 0.97953 0.98094 0.99421 1.01344 1.02073 1.02790 1.04381 1.05269 1.06533 1.07817 1.07973 1.09029 1.09682 1.10379 1.11235 1.11820 1.12229 1.12567 1.14728 1.16310 1.16471 1.18202 1.19061 1.20183 1.20753 1.21384 1.23717 1.25024 1.25988 1.29686 1.32563 1.35965 1.38971 1.41127 1.43098 1.46668 1.50993 1.55692 1.85601 22.42043 22.47967 22.50170 22.51128 22.58495 22.59425 22.60488 22.61475 22.64129 22.65656 22.66269 22.67291 22.67434 22.67814 22.70044 31.52719 31.59707 41.58871 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.329243 -0.404938 -0.122578 0.069350 -0.438580 -0.452227 -0.397798 -0.394583 -0.386367 0.255394 -0.329321 -0.376973 -0.476420 -0.327224 -0.341815 -0.344565 -0.688826 -0.689218 0.237259 0.231679 0.192923 0.198674 0.209573 0.197901 0.198333 0.199989 0.195142 0.187374 0.198271 0.298493 0.238785 0.200592 0.178311 0.210882 0.221535 0.140209 0.181578 0.202573 0.198717 0.195101 0.219143 0.175710 0.208388 0.217838 0.211839 0.211334 0.212661 0.205124 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 O N N C C C C C C C C C C C C C C C -0.329243 -0.106445 -0.122578 0.306609 -0.013977 -0.043980 -0.001564 0.000548 -0.000722 0.255394 0.110056 0.012221 -0.114676 0.056927 0.052002 0.050288 -0.050761 -0.060099 0.00000 -6.42559724e-01 -1.99540389e-01 9.74268332e-02 2.03578152e+02 7.23554013e-01 1.92927494e+02 9.14703891e-01 -3.14075951e+00 1.51541008e+02 -8.7175 -0.0005 -0.0003 -0.0001 1.7122 10.8219 14.5134 18.6756 32.8769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7638 16.6548 32.8737 45.7367 51.2173 71.0912 76.2060 86.9854 89.8836 101.6163 141.0497 148.9958 179.8525 186.0374 210.0473 222.9993 226.5671 237.6288 262.1041 306.1341 320.1211 338.9452 359.1310 380.8042 426.5527 435.6972 440.8001 448.5147 500.5927 513.2175 611.5773 622.5058 652.7225 735.5176 737.2928 773.2752 788.5759 793.9444 807.6444 827.0731 842.8317 864.6041 884.0147 898.0628 900.8457 921.6974 934.8869 950.0805 955.2549 983.4662 1013.3303 1019.9205 1043.0368 1045.1314 1051.5218 1077.1213 1079.2463 1082.6404 1090.1973 1111.3971 1116.6447 1123.7099 1138.7381 1152.4206 1159.0195 1195.2785 1214.9247 1225.6167 1238.1163 1246.0173 1252.1248 1254.1857 1266.6711 1274.2236 1283.4353 1286.7362 1289.6363 1305.0992 1306.9131 1318.5461 1330.5824 1331.8995 1334.3575 1339.8119 1343.1708 1353.5328 1359.0590 1362.9665 1369.1661 1387.4263 1390.9531 1429.2040 1449.9370 1462.1773 1462.7365 1465.8683 1467.8295 1470.8833 1472.2667 1474.3140 1476.3189 1478.2779 1479.9503 1484.1646 1486.1322 1496.9567 1500.8748 1650.9908 2848.9555 2936.0163 2953.9693 2958.1347 2967.2784 2967.3835 2968.9850 2970.7466 2970.9518 2972.8575 2974.4985 2979.4473 2982.1102 3001.9553 3007.5666 3015.1436 3015.4318 3029.6224 3031.0342 3032.7514 3038.9653 3040.1533 3050.9883 3061.1157 3068.2573 3069.5704 3069.6059 3074.7321 3075.0445 3559.6891 3.5078 3.0862 2.9675 2.8751 2.2708 2.8380 2.2594 2.8154 2.4357 2.1257 2.7942 2.7784 3.3315 3.1574 2.7799 1.6092 1.3437 1.1355 2.4214 2.8466 2.7041 2.8523 3.7654 2.6049 2.2369 1.8843 2.0172 2.3855 2.2960 2.0651 4.4054 3.4272 11.3354 1.1457 1.1273 2.4502 1.4466 1.2722 2.4763 1.8824 1.8222 1.7469 1.7571 1.5524 1.8170 1.7512 1.2491 1.4058 2.0677 2.6568 3.4320 3.8206 1.9267 2.9412 1.1177 2.3525 1.4813 2.3532 2.2248 2.6445 1.9842 2.1573 1.7674 2.2991 2.3592 1.4797 1.3826 1.3579 1.3211 1.2599 1.2826 1.3447 1.2815 1.3346 1.2446 1.1485 1.0748 1.3078 1.2660 1.8205 1.3576 1.3793 1.3951 1.4719 1.6474 1.6645 1.5232 1.4917 1.7111 1.2147 1.2157 1.4319 1.0946 1.0882 1.0878 1.0909 1.0724 1.0653 1.0820 1.0647 1.0433 1.0429 1.0969 1.0726 1.0706 1.0864 1.0963 6.3304 1.0702 1.0713 1.0625 1.0633 1.0619 1.0610 1.0632 1.0515 1.0489 1.0551 1.0405 1.0620 1.0639 1.0870 1.0958 1.0917 1.0857 1.0952 1.0986 1.1002 1.1022 1.1014 1.1012 1.1015 1.1007 1.0987 1.0987 1.0971 1.0973 1.0755 0.0002 0.0005 0.0019 0.0035 0.0035 0.0085 0.0077 0.0126 0.0116 0.0129 0.0328 0.0363 0.0635 0.0644 0.0723 0.0471 0.0406 0.0378 0.0980 0.1572 0.1633 0.1931 0.2861 0.2226 0.2398 0.2108 0.2309 0.2827 0.3390 0.3205 0.9708 0.7825 2.8454 0.3652 0.3611 0.8632 0.5300 0.4725 0.9517 0.7587 0.7627 0.7694 0.8090 0.7377 0.8688 0.8765 0.6432 0.7476 1.1117 1.5140 2.0764 2.3416 1.2350 1.8929 0.7281 1.6081 1.0165 1.6251 1.5580 1.9246 1.4577 1.6050 1.3503 1.7990 1.8672 1.2456 1.2024 1.2018 1.1932 1.1525 1.1848 1.2462 1.2114 1.2767 1.2079 1.1204 1.0532 1.3124 1.2741 1.8648 1.4161 1.4416 1.4635 1.5567 1.7511 1.7967 1.6576 1.6327 1.8899 1.3776 1.3858 1.7233 1.3559 1.3708 1.3713 1.3810 1.3613 1.3579 1.3819 1.3635 1.3398 1.3427 1.4155 1.3921 1.3932 1.4343 1.4550 10.1665 5.1177 5.4412 5.4625 5.4818 5.5085 5.5046 5.5218 5.4678 5.4546 5.4942 5.4241 5.5543 5.5744 5.7714 5.8400 5.8475 5.8162 5.9228 5.9465 5.9623 5.9973 5.9977 6.0396 6.0811 6.1052 6.0996 6.0997 6.1111 6.1132 8.0297 0.0191 0.0873 0.8770 0.0287 0.4998 0.6089 0.6541 0.4018 1.1598 0.4396 0.0056 1.7603 0.3456 1.5814 1.2695 0.1084 0.2560 0.0255 1.1557 1.8431 3.5340 1.3249 4.7834 5.7146 18.8146 30.6843 34.6438 3.1625 7.0916 6.7045 12.3336 7.3096 21.5959 12.8993 3.4978 7.8423 0.7446 0.3537 0.2222 0.9867 7.5324 3.5181 2.5871 18.5338 8.1333 0.2928 0.3218 2.5114 29.5497 14.4934 130.9738 2.0822 3.1838 5.3868 3.9197 7.0456 11.8556 14.1473 38.9368 0.6988 2.8658 8.0215 29.9582 5.4457 26.1968 3.8621 34.4720 2.4024 1.0002 8.4336 5.0482 32.8628 33.7619 39.6752 20.4142 1.8922 0.9583 0.1136 2.4249 187.7767 1.2672 35.4485 3.7500 1.7099 65.9908 17.2665 14.3813 3.8425 25.7671 11.8345 15.7756 9.6716 9.1022 3.8664 3.8102 11.8374 0.3806 3.7560 17.8679 1.8629 11.9376 12.9118 2.9567 10.8057 9.7179 6.6294 26.2249 566.2512 120.5712 72.9465 22.5050 29.7529 41.6483 30.3628 39.7756 10.0912 79.3642 65.7697 23.4906 9.8073 24.6633 78.4312 4.7834 4.2423 32.0043 63.7064 66.7543 33.1671 35.0492 41.6268 37.8681 59.7567 87.0690 26.4119 47.4865 66.7476 66.6351 10.3150 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 -0.04 -0.04 -0.04 -0.03 -0.06 -0.01 -0.04 -0.03 0.03 0.00 -0.09 0.01 0.02 0.01 0.05 -0.01 -0.09 0.04 0.06 0.00 0.08 0.03 -0.05 0.06 0.05 -0.04 -0.02 -0.04 -0.02 -0.05 -0.01 -0.02 -0.06 -0.02 -0.07 -0.01 -0.01 0.06 0.01 -0.03 0.00 -0.07 0.00 0.15 0.06 0.04 -0.01 -0.09 -0.02 0.32 0.04 0.05 -0.03 0.05 0.02 -0.11 -0.01 0.03 -0.09 -0.02 0.00 0.00 0.02 -0.04 0.04 0.06 -0.03 -0.09 0.07 0.09 -0.13 0.03 0.08 0.03 0.10 0.02 0.00 0.11 0.05 -0.06 0.04 0.03 -0.06 0.09 0.08 -0.05 -0.06 -0.05 -0.01 -0.02 0.00 0.00 -0.06 0.00 -0.03 -0.09 -0.03 -0.04 -0.05 -0.03 -0.14 -0.05 -0.07 -0.11 0.01 0.09 0.06 0.02 -0.01 0.09 -0.03 -0.12 0.01 -0.05 0.01 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