Gaussian 09 GINC-KIMIK2031 CBGUSER 000243647 EM64L-G09RevD.01 20-Jan-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 273.20866099999984 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,8,9,10,11,6,7,4,5,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:18.4,19.1/rA:47S1P4NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13s16;s14;s15s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2235.inp" -scrdir="/scratch/" chk=000243647.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 000243647 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 32 31 14 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 2 3 4 5 6 7 8 9 10 11 7 20 21 22 23 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 17 40 41 42 43 19 44 45 46 47 1.9547 1.7778 1.7423 1.7541 1.4956 1.4943 1.4975 1.4932 1.5006 1.4964 1.5139 1.0963 1.0957 1.0957 1.0974 1.5394 1.1192 1.1162 1.5411 1.1118 1.1159 1.5393 1.1192 1.1176 1.5414 1.1135 1.1119 1.5343 1.1085 1.1075 1.5323 1.1069 1.1101 1.5341 1.1085 1.108 1.5325 1.1063 1.1104 1.5356 1.1083 1.1067 1.1069 1.1081 1.5356 1.1084 1.1066 1.1071 1.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 1 1 3 3 4 2 2 2 2 8 2 2 10 3 3 7 7 20 3 3 6 6 22 4 4 4 12 12 24 4 4 4 13 13 26 5 5 5 14 14 28 5 5 5 15 15 30 8 8 8 16 16 32 9 9 9 17 17 34 10 10 10 18 18 36 11 11 11 19 19 38 12 12 12 17 17 40 13 13 13 16 16 42 14 14 14 19 19 44 15 15 15 18 18 46 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 7 8 9 9 10 11 11 20 21 20 21 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 112.0212 113.4262 115.3043 106.2402 104.4984 104.4661 118.6367 120.7142 113.5974 116.4702 116.1343 110.8661 114.2517 115.1266 122.6256 114.4965 120.0025 120.2761 111.2087 114.4605 122.4087 120.288 119.8824 111.3895 113.1815 107.136 112.721 108.7564 107.9662 106.832 108.2659 111.5588 112.3678 110.3419 108.0852 106.1693 113.2378 106.7152 113.2075 108.6805 107.6638 107.0889 107.8376 112.0978 112.4861 110.411 108.4245 105.5416 114.259 107.8156 109.8066 109.4393 109.6812 105.4526 113.4582 108.9046 108.9785 109.6847 109.7485 105.7753 114.273 107.784 109.7529 109.4788 109.7756 105.3808 113.2506 109.0653 108.9216 109.6122 109.6335 106.1054 112.5902 109.7529 109.3594 109.5609 109.1938 106.1782 112.9748 109.9539 108.9402 109.8834 109.1506 105.6692 112.5668 109.7259 109.3824 109.5651 109.1941 106.2041 112.8918 109.9471 108.9915 109.8635 109.183 105.7042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D134 D135 D136 D137 D138 D139 D140 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 20 20 21 21 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 14 14 14 44 44 44 45 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 7 7 7 7 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 23 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 22 23 22 23 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 17 40 41 17 40 41 17 40 41 16 42 43 16 42 43 16 42 43 19 44 45 19 44 45 19 44 45 18 46 47 18 46 47 18 46 47 13 42 43 13 42 43 13 42 43 15 46 47 15 46 47 15 46 47 -41.4031 29.8522 82.9639 154.2192 -166.9111 -95.6557 173.9091 34.9295 50.4168 -88.5628 -59.731 161.2894 67.0982 -64.9791 -169.4906 58.4321 -58.0809 169.8417 3.0089 -136.7844 140.0676 0.3056 -179.5826 60.5452 -56.6884 -40.459 -160.3311 82.4352 -127.5369 110.8616 -8.2408 94.5254 -27.0761 -146.1785 -172.1334 68.3358 -49.2185 -40.505 -160.0359 82.4099 -134.5508 103.7095 -15.0436 95.4498 -26.2899 -145.043 -145.1757 0.1841 -0.0101 145.3497 -42.1168 -164.0044 81.5897 76.8241 -45.0635 -159.4694 -167.607 70.5055 -43.9005 -78.3228 159.2152 44.2755 44.0251 -78.437 166.6234 159.7153 37.2532 -77.6864 -42.3576 -164.2818 81.4417 76.0401 -45.8842 -160.1606 -168.2884 69.7874 -44.489 -79.4872 158.1682 42.7803 43.2921 -79.0526 165.5596 158.4616 36.1169 -79.2709 89.5446 -32.7795 -148.8806 -149.4631 88.2128 -27.8883 -34.2293 -156.5533 87.3455 57.8629 -65.2933 179.3426 179.892 56.7358 -58.6282 -64.3088 172.535 57.171 89.6516 -32.6424 -148.7726 -149.3583 88.3477 -27.7825 -34.1355 -156.4295 87.4403 57.8569 -65.2096 179.3592 179.8967 56.8302 -58.601 -64.0132 172.9203 57.4891 -72.0812 51.1142 166.5579 50.351 173.5463 -71.0099 166.25 -70.5547 44.8891 -71.5909 51.5221 167.0152 50.7937 173.9067 -70.6002 166.7263 -70.1607 45.3324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14474 LenP2D= 44256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.30D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00310 0.00331 0.00462 0.00467 0.00526 0.00642 0.00668 0.00830 0.00995 0.01122 0.01264 0.01410 0.02132 0.02148 0.02205 0.02425 0.02458 0.03457 0.03484 0.03524 0.03602 0.03653 0.03984 0.04257 0.04282 0.04321 0.04543 0.04566 0.04628 0.04636 0.04702 0.04718 0.04970 0.04983 0.05069 0.05477 0.05486 0.05741 0.05788 0.06147 0.06195 0.07144 0.07204 0.07382 0.07445 0.08382 0.08402 0.08517 0.08635 0.08711 0.08749 0.08778 0.08798 0.08819 0.08826 0.08907 0.09072 0.09246 0.09364 0.09586 0.09702 0.10125 0.11210 0.12138 0.12380 0.12410 0.12545 0.12676 0.12766 0.12839 0.14393 0.14849 0.15020 0.15840 0.16351 0.16683 0.17190 0.17474 0.18849 0.20431 0.21221 0.21678 0.22109 0.23136 0.23571 0.25957 0.26618 0.27418 0.27634 0.27902 0.28129 0.28260 0.28376 0.28747 0.28793 0.29038 0.29218 0.29782 0.29824 0.30306 0.31519 0.31668 0.31765 0.31831 0.31947 0.32048 0.32081 0.32174 0.32274 0.32313 0.32514 0.32573 0.32602 0.32644 0.32758 0.32763 0.32783 0.32809 0.32832 0.32870 0.32882 0.32927 0.32932 0.32956 0.32965 0.33011 0.33027 0.33111 0.33852 0.33984 0.34089 0.34159 0.34408 0.35355 RFO step: Lambda=-1.15314274D-07. 1 2 0.00043807 0.00000015 0.00000026 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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0.00046 0.00023 0.00021 0.00033 -0.00003 -0.00022 -0.00018 -0.00001 -0.00020 -0.00016 -0.00022 -0.00042 -0.00038 0.00012 0.00013 0.00022 0.00005 0.00005 0.00014 0.00008 0.00008 0.00018 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00009 -0.00006 -0.00007 0.00000 0.00007 0.00013 -0.00002 0.00004 0.00011 0.00001 0.00008 0.00014 0.00024 0.00021 0.00021 0.00044 0.00041 0.00041 0.00031 0.00028 0.00028 -0.00010 -0.00017 -0.00015 -0.00015 -0.00021 -0.00019 -0.00026 -0.00033 -0.00031 -0.00040 -0.00035 -0.00036 -0.00044 -0.00039 -0.00040 -0.00051 -0.00046 -0.00047 3.98042 3.44697 3.29282 3.31770 2.87136 2.87735 2.80630 2.79568 2.80948 2.80734 2.85896 2.07632 2.06771 2.06849 2.07658 2.92260 2.09180 2.10081 2.92579 2.09610 2.09023 2.92380 2.09261 2.10300 2.92491 2.09727 2.08217 2.92799 2.09482 2.09452 2.92194 2.09707 2.09345 2.92995 2.09369 2.09411 2.92308 2.09792 2.09215 2.92958 2.09578 2.09421 2.09894 2.09547 2.93093 2.09466 2.09393 2.09885 2.09536 2.01316 1.96277 2.06163 1.82079 1.74568 1.83033 2.00456 2.04796 2.05636 2.11249 2.09856 1.98856 2.12123 2.06194 2.05661 1.98911 2.03120 2.10145 2.02775 1.99022 2.04177 2.10110 2.03152 2.03611 1.98762 1.86437 1.93044 1.91206 1.89768 1.86784 1.97482 1.90418 1.88076 1.93437 1.89134 1.87496 1.97509 1.86587 1.93622 1.90576 1.91067 1.86641 1.94940 1.91501 1.90544 1.93288 1.89306 1.86583 2.01477 1.85521 1.91792 1.92320 1.89668 1.84889 2.01818 1.88744 1.87091 1.89854 1.92447 1.85746 2.01038 1.85904 1.92005 1.92290 1.89671 1.84789 2.01110 1.89342 1.86849 1.89761 1.92424 1.86327 1.97543 1.91538 1.89962 1.92287 1.88720 1.85937 2.01668 1.90420 1.89395 1.88341 1.90569 1.85314 1.97503 1.91448 1.89963 1.92139 1.88634 1.86331 2.01743 1.90542 1.89207 1.88363 1.90556 1.85289 -0.78300 0.38990 1.37882 2.55172 -3.01408 -1.84118 3.04519 0.09313 0.85121 -2.10085 -0.97598 2.35515 0.92462 -1.71755 3.12318 0.48101 -1.27733 2.36368 0.03995 -2.42674 2.50121 0.03839 2.71316 0.59993 -1.42685 -0.61640 -2.72962 1.52679 -1.81558 2.30562 0.27507 1.52010 -0.64189 -2.67243 2.89716 0.79842 -1.23055 -0.72570 -2.82444 1.42978 -2.04974 2.08317 0.04372 1.61131 -0.53896 -2.57841 -2.61029 0.01919 -0.00019 2.62929 -0.78165 -2.91962 1.37041 1.30478 -0.83319 -2.82635 -2.94265 1.20256 -0.79060 -1.22875 2.92155 0.92515 0.91661 -1.21628 3.07051 2.96985 0.83697 -1.15943 -0.71677 -2.85436 1.43377 1.35908 -0.77851 -2.77357 -2.88624 1.25935 -0.73571 -1.22855 2.92324 0.91838 0.91154 -1.21985 3.05847 2.95391 0.82252 -1.18235 1.52615 -0.62973 -2.65827 -2.65572 1.47158 -0.55696 -0.63708 -2.79296 1.46168 0.90095 -1.22406 3.04724 3.02791 0.90290 -1.10898 -1.22454 2.93363 0.92174 1.52877 -0.62423 -2.65701 -2.65141 1.47879 -0.55400 -0.63411 -2.78711 1.46330 0.87963 -1.24716 3.02481 3.00877 0.88198 -1.12924 -1.23735 2.91905 0.90783 -1.17873 0.95739 2.96439 0.97302 3.10914 -1.16704 2.99863 -1.14843 0.85857 -1.18446 0.95394 2.96070 0.96472 3.10313 -1.17330 2.99375 -1.15103 0.85573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000013 0.001962 0.000438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718109e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 2 3 4 5 6 7 8 9 10 11 7 20 21 22 23 12 24 25 13 26 27 14 28 29 15 30 31 16 32 33 17 34 35 18 36 37 19 38 39 17 40 41 42 43 19 44 45 46 47 2.1062 1.8243 1.7426 1.7557 1.5196 1.5227 1.485 1.4794 1.4866 1.4855 1.5129 1.0987 1.0942 1.0946 1.0989 1.5466 1.1069 1.1117 1.5483 1.1092 1.1061 1.5472 1.1074 1.1128 1.5478 1.1098 1.1018 1.5495 1.1085 1.1084 1.5462 1.1097 1.1078 1.5505 1.1079 1.1082 1.5468 1.1102 1.1071 1.5503 1.109 1.1082 1.1107 1.1089 1.551 1.1084 1.1081 1.1107 1.1088 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 1 1 1 3 3 4 2 2 2 2 8 2 2 10 3 3 7 7 20 3 3 6 6 22 4 4 4 12 12 24 4 4 4 13 13 26 5 5 5 14 14 28 5 5 5 15 15 30 8 8 8 16 16 32 9 9 9 17 17 34 10 10 10 18 18 36 11 11 11 19 19 38 12 12 12 17 17 40 13 13 13 16 16 42 14 14 14 19 19 44 15 15 15 18 18 46 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 6 7 8 9 9 10 11 11 20 21 20 21 21 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 18 46 47 46 47 47 115.3468 112.4678 118.1333 104.3182 100.0078 104.863 114.832 117.3222 117.8179 121.0305 120.2493 113.9471 121.5257 118.1477 117.8278 113.9714 116.356 120.4093 116.1959 114.0366 116.9754 120.3914 116.3756 116.6712 113.882 106.8212 110.6061 109.5597 108.7219 107.0189 113.151 109.1037 107.7594 110.8319 108.3603 107.4275 113.1589 106.9076 110.933 109.2015 109.4695 106.941 111.6877 109.7207 109.1669 110.7517 108.4643 106.9118 115.4452 106.2968 109.8873 110.1878 108.6645 105.9371 115.6394 108.1427 107.1888 108.7736 110.2625 106.4313 115.1846 106.5182 110.016 110.1716 108.6669 105.8786 115.2274 108.4795 107.0552 108.7201 110.2586 106.7626 113.1795 109.747 108.8347 110.1726 108.1295 106.5388 115.5516 109.1045 108.5113 107.9092 109.1873 106.1776 113.1595 109.6919 108.8382 110.0907 108.075 106.7637 115.5989 109.1678 108.4064 107.921 109.1781 106.1658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 2 2 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 20 20 21 21 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 14 14 14 44 44 44 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 18 18 18 18 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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 7 7 7 7 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 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 6 7 6 7 6 7 8 9 8 9 8 9 10 11 10 11 10 11 20 21 22 23 12 24 25 12 24 25 13 26 27 13 26 27 14 28 29 14 28 29 15 30 31 15 30 31 22 23 22 23 16 32 33 16 32 33 16 32 33 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 17 40 41 17 40 41 17 40 41 16 42 43 16 42 43 16 42 43 19 44 45 19 44 45 19 44 45 18 46 47 18 46 47 18 46 47 13 42 43 13 42 43 13 42 43 15 46 47 15 46 47 15 46 -44.8868 22.2982 78.9849 146.1699 -172.723 -105.538 174.4756 5.3222 48.7668 -120.3865 -55.906 134.9407 52.9977 -98.4028 178.9639 27.5634 -73.1784 135.421 2.3018 -139.0495 143.3209 2.198 155.445 34.3566 -81.7692 -35.3133 -156.4017 87.4725 -104.0293 132.0938 15.7507 87.0792 -36.7977 -153.1408 165.9993 45.7409 -70.5128 -41.5661 -161.8245 81.9217 -117.4194 119.3761 2.5198 92.3267 -30.8777 -147.7341 -149.5524 1.1005 -0.008 150.6449 -44.7877 -167.2859 78.5106 74.7618 -47.7364 -161.9399 -168.5987 68.9031 -45.3003 -70.3879 167.4086 53.0187 52.5367 -69.6667 175.9434 170.1769 47.9734 -66.4164 -41.0931 -163.5668 82.118 77.8489 -44.6248 -158.94 -165.3827 72.1436 -42.1716 -70.3894 167.5019 52.6294 52.2278 -69.881 175.2465 169.2592 47.1504 -67.7221 87.435 -36.0882 -152.3204 -152.1643 84.3125 -31.9197 -36.5065 -160.0297 83.7381 51.6207 -70.1354 174.5928 173.4877 51.7316 -63.5402 -70.1559 168.088 52.8162 87.5919 -35.7694 -152.2428 -151.913 84.7258 -31.7477 -36.3328 -159.6941 83.8325 50.3855 -71.4688 173.2965 172.3649 50.5107 -64.7241 -70.9126 167.2332 51.9984 -67.5305 54.864 169.8556 55.7584 178.1529 -66.8555 171.8238 -65.7816 49.2099 -67.8417 54.6771 169.6562 55.2995 177.8183 -67.2026 171.5585 -65.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.20866099999984 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5.491329 1.768438 0.000000 6.337507 4.690895 4.206759 5.580109 3.442075 5.582643 4.776020 5.226086 7.042775 4.382959 2.171951 6.352009 7.714666 4.160938 1.110167 6.860797 7.962100 3.549531 2.174263 6.444759 5.882108 4.486129 5.259982 4.218238 5.422485 7.604220 7.368348 5.187561 5.006829 2.586769 2.400107 6.223105 7.279085 8.751061 7.315928 5.236345 4.000825 0.000000 5.656043 3.686534 3.326219 4.125740 2.667505 4.738107 4.396293 3.528589 5.599879 3.735823 2.150924 4.606208 6.293131 3.787861 1.107113 5.248337 6.407838 2.974356 2.191874 5.528543 4.972633 4.395242 5.029424 2.499331 3.747992 6.052629 6.092717 4.217972 4.618580 3.085489 2.511711 4.465237 5.521288 7.359142 6.063314 4.791914 4.113126 1.779641 0.000000 5.403529 4.058978 5.286787 2.942243 3.755482 6.307509 6.714005 2.717523 3.384493 3.361395 4.982188 2.189059 2.855491 3.730663 5.034495 1.109031 2.195271 3.578223 4.806368 6.335275 6.763691 7.410703 6.972008 2.723193 3.789670 3.895963 4.321018 2.467094 4.242635 5.585922 5.702436 2.697728 3.073411 3.883410 2.776800 3.693941 4.833099 6.130233 4.654301 0.000000 6.873496 5.534450 6.549341 4.086421 5.426884 7.386333 8.033328 3.501195 4.182830 5.136296 6.583494 2.176614 3.539490 5.370171 6.417256 1.108198 2.168118 4.953783 6.122449 7.380750 7.652980 8.709224 8.403991 3.762017 4.326134 4.273413 5.246137 4.228891 6.009155 7.266579 7.243763 2.360764 2.660618 4.334306 3.886976 5.226347 6.474729 7.462373 5.857930 1.777012 0.000000 6.152323 5.394924 6.514850 3.755370 6.013717 6.901469 7.829273 3.812312 2.951137 5.827740 7.393075 2.769810 2.179164 6.623727 7.664377 2.167063 1.110717 6.643399 7.753738 6.542030 7.213579 8.701293 8.066565 4.621274 4.428597 2.751155 3.858873 4.781439 6.417187 8.101700 7.815669 3.609571 2.389826 2.445077 3.094483 6.509446 7.689613 8.711361 7.072365 3.093947 2.513123 0.000000 6.080789 5.485101 6.933700 4.148774 5.724038 7.583545 8.230551 4.415159 3.545736 5.109298 7.138301 3.526506 2.170068 5.718657 7.472335 2.182437 1.108874 5.957607 7.290783 7.251051 8.083109 9.113945 8.315747 4.913526 5.319099 3.872037 4.329373 4.006044 5.599682 7.645183 7.753967 4.297122 3.667983 2.512384 2.464166 5.349268 6.771042 8.574449 7.105127 2.569151 2.422921 1.774713 0.000000 5.880659 4.164252 4.930587 3.983981 2.862567 6.340469 6.234545 3.495202 5.135215 2.710524 3.353761 3.787699 5.106081 2.188783 2.852509 3.586373 4.830087 1.108438 2.194402 6.757914 6.777337 6.605012 6.576513 2.591662 4.356855 5.751736 5.858397 2.750634 3.789726 3.852518 4.299412 3.719439 4.893786 6.194315 4.710239 2.699795 3.072242 3.884497 2.782304 2.669658 3.960378 5.692601 5.178315 0.000000 7.092791 5.608894 6.407290 5.653803 4.041153 7.883556 7.553233 5.272286 6.732597 3.499517 4.168336 5.449613 6.491921 2.177431 3.540107 4.993450 6.160224 1.108060 2.167923 8.326981 8.368570 7.823169 7.789435 4.356411 6.126226 7.427794 7.390795 3.770685 4.338364 4.245771 5.232164 5.290235 6.551848 7.522246 5.921274 2.360500 2.662007 4.334348 3.890195 4.001874 5.143078 7.088507 6.253940 1.779025 0.000000 6.906050 5.463378 5.756027 6.164474 3.749767 7.263915 6.518757 5.908557 7.490296 3.811170 2.956064 6.655864 7.681509 2.769415 2.180465 6.631115 7.743504 2.167805 1.110668 7.911062 7.748700 6.500258 6.744001 4.846214 6.499256 8.224868 7.913118 4.637223 4.407473 2.753121 3.853070 6.531772 7.730953 8.721864 7.063302 3.607140 2.388368 2.438463 3.093706 5.666495 7.051219 8.661214 8.058100 3.093216 2.514023 0.000000 7.420564 5.618261 5.692340 5.903926 4.106651 7.156325 6.703611 5.232243 7.272475 4.413995 3.539725 5.791233 7.529185 3.527327 2.169161 5.982815 7.320750 2.182894 1.108810 7.878770 7.427710 6.655939 7.179256 4.133251 5.710141 7.810189 7.888836 4.944252 5.303083 3.865735 4.324958 5.408810 6.852482 8.628275 7.134682 4.296197 3.667286 2.518900 2.457598 5.188377 6.249167 8.098290 7.731532 2.570468 2.421540 1.774485 0.000000 0.3310625 0.3072952 0.2166750 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= 254 254 254 255 255 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 76726 LenC2= 14612 LenP2D= 44873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.34D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 254 254 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1452.14471167698 -1452.23729681189 -0.092585134918 -1452.59970166644 -0.362404854545 -1452.59465183141 0.005049835028 -1452.61396358133 -0.019311749923 -1452.61510971261 -0.001146131276 -1452.61514297971 -0.000033267096 -1452.61515583833 -0.000012858625 -1452.61579225251 -0.000636414175 -1452.61579395373 -0.000001701228 -1452.61579378578 0.000000167956 -1452.61579442677 -0.000000640998 -1452.61579446864 -0.000000041868 -1452.61579447064 -0.000000002002 -1452.61579447083 -0.000000000185 -1452.61579447085 -0.000000000023 -1452.61579447091 -0.000000000059 -1452.61579447 17 1.447217418674e+03 -7.323630901985e+03 2.469184835874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98101326e-02 -3.48030562e-01 -1.00499891e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 15 7 7 7 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 -0.006498522 0.028579655 0.061463459 0.002884858 -0.016255076 -0.028455669 0.004883140 -0.006421809 -0.009708782 -0.003639580 0.010208687 -0.017093305 0.000307199 -0.000688612 0.009531817 -0.007284961 0.009879788 -0.007483849 0.007100192 0.011866274 -0.006123868 0.007175997 -0.007429492 -0.008254801 -0.003014309 -0.003155019 0.009900148 -0.008069602 -0.011553122 -0.000501645 0.004131571 0.002589645 -0.008490562 0.000990370 -0.000081490 -0.005062148 -0.006476865 0.002495997 0.007140190 -0.000928476 -0.001962445 0.004621808 0.005672888 0.005813137 -0.004097374 -0.001746407 -0.007579553 -0.000829804 -0.003269308 -0.006780108 0.006457259 0.002790805 -0.006935374 -0.003334673 0.004709744 -0.001762905 -0.007984170 0.005197042 -0.004472289 0.007766429 0.002907668 -0.000958244 -0.002811360 -0.001996959 -0.000991504 -0.003452332 -0.006472612 -0.005766983 0.005679175 -0.005338620 0.005670865 0.001172062 0.001661257 0.000049718 0.004590570 0.002753210 -0.000437374 -0.000590131 0.007662758 -0.005657970 -0.004735121 0.004910196 0.005523498 0.003312505 -0.001204829 0.004036219 -0.003501692 -0.003730256 0.000044784 -0.001706718 -0.005674957 -0.005888383 0.000626762 0.002255055 0.002054353 -0.000300816 -0.000979161 -0.000743945 0.000453663 -0.002936032 0.000557836 0.000063291 0.000379770 0.003227072 -0.002804387 -0.002777101 0.001675871 0.000763451 0.000973784 -0.000720137 -0.000864120 0.003270352 0.001051126 0.000579229 -0.000647283 0.001311423 0.003951031 0.000075805 -0.000200116 0.000085757 -0.001259266 -0.000292516 -0.000592865 -0.000430193 0.000805737 -0.002199388 -0.000033193 -0.000283458 0.001100952 0.000078310 -0.000041409 0.000060268 0.001313191 -0.000457805 0.000554800 0.000148123 -0.000342065 0.002262146 0.000175207 0.000417517 -0.001157190 0.061463459 0.007849285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.64196401812 -1452.64198655917 -0.000022541053 -1452.64198501799 0.000001541182 -1452.64198690967 -0.000001891682 -1452.64198695907 -0.000000049398 -1452.64198696363 -0.000000004565 -1452.64198696433 -0.000000000696 -1452.64198696442 -0.000000000091 -1452.64198696441 0.000000000011 -1452.64198696 9 1.446644221045e+03 -7.328160334659e+03 2.471762372910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.024842 -76.457082 -14.016483 -14.002740 -14.001960 -9.935494 -9.934227 -9.922702 -9.922060 -9.921723 -9.917263 -9.894659 -9.894347 -9.889779 -9.889515 -9.889341 -9.887596 -9.887127 -9.883200 -7.625359 -6.427996 -5.651310 -5.638460 -5.637901 -4.644429 -4.643875 -4.643551 -0.886694 -0.844463 -0.820129 -0.724016 -0.713729 -0.695506 -0.693745 -0.666198 -0.607229 -0.606169 -0.603314 -0.593468 -0.584735 -0.560775 -0.531757 -0.505522 -0.504446 -0.501096 -0.479930 -0.459099 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.95525 1.02555 0.98717 0.52466 1.82886 1.82955 1.83036 0.16633 0.16601 0.16437 0.54102 0.55064 0.57771 0.33768 0.39612 0.43673 1.15996 0.83018 0.87003 0.92749 0.96190 0.87648 1.02611 0.26022 0.08540 0.37263 1.15924 0.83118 0.79810 0.80318 0.93920 1.13151 0.98420 0.16324 0.43659 0.20089 1.15932 0.83105 0.80470 0.82959 0.92385 0.98781 1.12244 0.17525 0.27874 0.35331 1.17432 0.81430 0.75169 0.60358 0.88305 0.78449 0.96522 0.10329 0.10352 0.20451 1.17433 0.81428 0.75189 0.60467 0.89675 0.76582 0.96929 0.11173 0.09374 0.23163 1.17435 0.81418 0.73312 0.61924 0.94115 0.88702 0.79255 0.16255 0.10088 0.06973 1.17434 0.81425 0.73209 0.62824 0.77597 0.92799 0.91969 0.08541 0.13104 0.17377 1.17435 0.81418 0.73205 0.62296 0.93042 0.82214 0.86676 0.14892 0.06426 0.14634 1.17434 0.81422 0.73315 0.62850 0.78334 0.93452 0.90593 0.06921 0.14811 0.12438 1.17431 0.81419 0.72414 0.63285 0.90325 0.85974 0.89028 0.16796 0.09189 0.15373 1.17432 0.81420 0.72737 0.61178 0.91885 0.85191 0.88009 0.16664 0.04371 0.15360 1.17431 0.81420 0.72463 0.62922 0.89477 0.88107 0.87764 0.15626 0.15808 0.10647 1.17432 0.81419 0.72755 0.61295 0.91405 0.86321 0.87285 0.15245 0.08333 0.14411 1.17431 0.81423 0.72266 0.64257 0.89270 0.88978 0.86870 0.13518 0.12679 0.08365 1.17432 0.81425 0.72534 0.61911 0.87703 0.88422 0.88559 0.15541 0.14111 0.12267 1.17431 0.81423 0.72299 0.63887 0.89669 0.89816 0.85585 0.13195 0.13505 0.08069 1.17433 0.81425 0.72543 0.61879 0.87843 0.86139 0.90672 0.16153 0.08583 0.16962 0.50714 0.23599 0.51406 0.24117 0.51396 0.23748 0.50463 0.22324 0.51325 0.25405 0.51538 0.26391 0.51486 0.28575 0.50773 0.24482 0.51555 0.26270 0.51198 0.24729 0.51446 0.28101 0.51688 0.25483 0.51342 0.27614 0.51474 0.28931 0.51289 0.29221 0.51247 0.28125 0.51352 0.27182 0.51482 0.28577 0.51305 0.29792 0.51228 0.27687 0.51313 0.29198 0.51515 0.29621 0.51389 0.30045 0.51479 0.28238 0.51269 0.28949 0.51523 0.29665 0.51391 0.29956 0.51481 0.28325 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 S P N N N 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 -0.291532 0.712456 -0.370402 -0.447353 -0.466055 -0.387974 -0.414120 -0.294773 -0.362785 -0.322384 -0.315697 -0.412341 -0.342485 -0.416645 -0.359020 -0.350559 -0.399049 -0.348796 -0.396319 0.256872 0.244769 0.248563 0.272131 0.232699 0.220709 0.199396 0.247453 0.221748 0.240732 0.204534 0.228290 0.210439 0.195954 0.194896 0.206284 0.214663 0.199405 0.189031 0.210849 0.194890 0.188642 0.185658 0.202829 0.197818 0.188117 0.186525 0.201936 0.00000 3.19845462e-01 -6.20193654e-01 -1.20153450e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8130 -1.5764 -3.0540 3.5317 -124.6590 -129.2884 -140.6678 2.4786 4.9993 -9.2084 6.8794 2.2500 -9.1294 2.4786 4.9993 -9.2084 34.4177 -60.9655 -83.4304 21.4255 -22.0377 -20.4553 15.4826 -47.4526 -42.5762 5.6548 -3483.3229 -3116.0354 -1420.4526 -8.1427 77.9216 15.7644 -205.0363 92.7704 -176.2056 -1107.3290 -819.2995 -777.8231 -55.1907 39.7642 -1.2857 0 -1452.641987 4.21E-9 2.87E-5 5.1146986,1.6728169,-6.7875155,1.8427936,3.7168355,-6.8462032 C01 [X(C14H28N3P1S1)] 0.3198455 -0.6201937 -1.2015345 @ -0.000024694 0.000027451 0.000068178 0.000037001 -0.000049548 -0.000202213 -0.000071675 0.000036595 0.000086692 0.000043790 0.000059219 0.000088902 -0.000049752 0.000038449 -0.000020629 0.000087699 -0.000049695 0.000050354 -0.000066165 -0.000046342 -0.000000626 -0.000014803 0.000007195 -0.000030271 -0.000004523 -0.000025950 -0.000014382 0.000019085 0.000003468 0.000026084 0.000002179 -0.000003476 0.000004335 -0.000005059 -0.000027586 0.000013135 0.000005442 0.000002963 -0.000014913 -0.000003488 -0.000021439 -0.000009873 0.000015391 0.000009014 0.000003141 -0.000012353 0.000032671 0.000003191 0.000009509 -0.000002150 -0.000002845 0.000005800 0.000013081 0.000000656 -0.000003783 -0.000010974 0.000000675 -0.000024969 0.000004821 -0.000043250 -0.000010175 0.000000558 -0.000010082 0.000008664 -0.000001469 -0.000007708 0.000043167 0.000010178 -0.000015023 -0.000002977 -0.000007426 0.000001354 0.000004300 0.000001517 0.000003967 0.000000214 -0.000001210 -0.000002982 -0.000000711 0.000013604 -0.000003557 0.000006545 -0.000006808 0.000001647 -0.000003092 -0.000004851 0.000010902 0.000000934 0.000004859 -0.000008685 0.000020948 -0.000001964 0.000009825 -0.000002811 0.000001011 -0.000003241 0.000001832 0.000003924 -0.000006063 0.000005507 0.000005397 0.000008982 -0.000001380 -0.000004716 0.000009000 -0.000000504 0.000006768 0.000001259 -0.000006799 0.000007098 0.000010360 -0.000007225 -0.000003512 -0.000013884 -0.000000905 -0.000007691 -0.000001234 0.000002252 0.000000247 0.000001460 0.000002938 -0.000006857 0.000009028 -0.000001378 0.000004763 0.000004683 -0.000002688 -0.000000280 -0.000003793 -0.000000092 0.000000553 -0.000003011 -0.000008762 -0.000002345 -0.000001778 0.000001137 -0.000004846 -0.000000960 0.000006430 -0.000004271 0.000003192 273.20866099999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,8,9,10,11,6,7,4,5,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:18.4,19.1/rA:47S1P4NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13s16;s14;s15s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000243647 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H28N3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.20866099999984 0 1 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,8,9,10,11,6,7,4,5,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:18.4,19.1/rA:47S1P4NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13s16;s14;s15s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9385.inp" -scrdir="/scratch/" chk=000243647-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 000243647 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 32 31 14 14 14 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 31.9720718 30.9737634 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000106 0.070449 0.025217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.659358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.1117349437 262 592 262 82 82 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 47 47 47 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 0 273.20866099999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,8,9,10,11,6,7,4,5,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:18.4,19.1/rA:47S1P4NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13s16;s14;s15s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.106159 0.000000 3.324748 1.824347 0.000000 3.205928 1.742634 2.817353 0.000000 3.317452 1.755684 2.742975 2.772864 0.000000 3.622537 2.822393 1.519600 3.497906 4.157095 0.000000 3.523942 2.863039 1.522706 4.147731 3.751304 1.512910 0.000000 4.593762 2.767166 3.181626 1.484987 3.230287 3.971924 4.683392 0.000000 3.382154 2.807747 3.967283 1.479421 4.032553 4.219524 5.078858 2.570473 0.000000 3.673604 2.722367 4.137206 3.351504 1.486626 5.448542 5.086937 3.935490 4.284025 0.000000 4.262621 2.831379 2.986165 4.044234 1.485532 4.456223 3.643812 4.229428 5.393277 2.549607 0.000000 5.716567 4.109970 4.724224 2.540985 4.403857 5.412304 6.216586 1.546555 2.973649 4.713390 5.485018 0.000000 4.112407 3.769082 5.238183 2.527238 4.543022 5.686813 6.381856 3.395616 1.548277 4.275525 6.014472 3.232447 0.000000 5.198221 4.112311 5.251694 4.579872 2.532419 6.683651 6.219618 4.778211 5.581183 1.547220 2.961119 5.330480 5.398862 0.000000 5.637449 3.891556 3.744290 4.644976 2.510340 5.224174 4.592443 4.315814 6.094494 3.398652 1.547779 5.389215 6.670375 3.237598 0.000000 5.779761 4.470839 5.560875 3.003392 4.522690 6.376542 7.017682 2.617601 3.130955 4.322440 5.770758 1.549465 2.619580 4.818507 5.795783 0.000000 5.492831 4.717723 6.027526 3.217914 5.146852 6.606660 7.351565 3.432071 2.619126 4.807110 6.555877 2.587530 1.546241 5.578166 6.884121 1.550304 0.000000 6.096198 4.548570 5.313530 4.730702 2.956281 6.796966 6.447946 4.435111 5.903666 2.615237 3.113611 4.864796 5.846424 1.550462 2.621359 4.582243 5.709507 0.000000 6.486668 4.820452 5.079423 5.311735 3.187883 6.588430 6.034607 4.901136 6.669090 3.431055 2.613258 5.616413 6.915924 2.588658 1.546827 5.701392 6.894266 1.551016 0.000000 3.130378 2.881485 2.252838 3.400663 4.493373 1.098748 2.229820 4.180221 3.743658 5.593242 5.053484 5.494896 5.217159 6.969800 5.975655 6.329805 6.298097 7.250924 7.241280 0.000000 4.685366 3.700780 2.203956 4.060669 4.911873 1.094166 2.271984 4.197331 4.774241 6.260973 5.107167 5.554053 6.287487 7.396357 5.613836 6.717628 7.045837 7.310994 7.005151 1.861683 0.000000 4.553743 3.754793 2.207833 5.009693 4.309285 2.272130 1.094583 5.318346 6.052858 5.710013 3.832224 6.859217 7.352983 6.658662 4.557765 7.746197 8.225410 6.741273 6.079724 3.160500 2.620504 0.000000 2.926321 2.930029 2.245937 4.428607 3.843252 2.230163 1.098893 5.240900 5.199266 4.982904 3.819623 6.737957 6.390407 6.204702 5.036226 7.346210 7.519943 6.688491 6.382411 2.488955 3.163361 1.866951 0.000000 4.796102 2.767413 3.088580 2.093287 2.622558 4.216766 4.598686 1.106928 3.426837 3.409129 3.413943 2.182519 4.087587 4.013269 3.280758 2.991597 4.071491 3.482242 3.817470 4.629085 4.479389 5.088917 5.178594 0.000000 4.998369 3.198792 3.006196 2.145483 3.893519 3.500837 4.425825 1.111706 3.077521 4.840941 4.661303 2.175186 4.182025 5.701420 4.673296 3.543262 4.269582 5.265133 5.477665 3.817986 3.459795 4.966912 5.151256 1.783685 0.000000 4.271228 3.597008 4.363843 2.119708 4.875778 4.365323 5.477908 2.702160 1.109211 5.266496 6.146798 2.860929 2.202043 6.489071 6.697934 3.347458 2.842792 6.625365 7.324777 3.880820 4.690416 6.400934 5.741313 3.748713 2.892808 0.000000 2.660384 2.771912 3.935984 2.100095 4.250721 3.953382 4.759448 3.427072 1.106096 4.534900 5.556478 4.050619 2.167829 5.977891 6.484880 4.186726 3.537266 6.501022 7.184490 3.252644 4.648193 5.811589 4.693872 4.190471 3.795267 1.785694 0.000000 3.688454 2.771494 4.384713 2.826466 2.096151 5.562631 5.493167 3.470402 3.523299 1.107361 3.431142 3.988077 3.270432 2.178792 4.127966 3.385757 3.734969 3.009251 4.098385 5.566523 6.337396 6.231853 5.433367 3.182050 4.490471 4.506644 3.912387 0.000000 3.320722 3.047262 4.543103 3.954263 2.151891 5.726341 5.223220 4.804621 4.674973 1.112847 3.015908 5.625775 4.617262 2.186344 4.149688 5.161616 5.385796 3.544585 4.250558 5.751730 6.654014 5.893895 4.882573 4.393242 5.663775 5.737368 4.684025 1.784053 0.000000 4.546949 3.547199 3.903166 4.874722 2.133353 5.293755 4.301682 5.206926 6.117478 2.649424 1.109835 6.386407 6.585328 2.819361 2.201053 6.478594 7.185150 3.314668 2.831532 5.811799 6.027954 4.455253 4.240632 4.402111 5.718975 6.969512 6.188798 3.710396 2.793365 0.000000 4.113466 2.803152 2.382889 4.210242 2.120298 3.722945 2.705510 4.457583 5.535476 3.406451 1.101840 5.874520 6.393156 4.034503 2.165622 6.365496 7.068085 4.171837 3.529471 4.423955 4.356678 2.766296 2.954775 3.781505 4.655501 6.205295 5.562400 4.202318 3.719734 1.776863 0.000000 6.615532 4.831485 5.196811 3.440963 4.865848 5.963075 6.707917 2.140753 4.056804 5.236078 5.734167 1.108526 4.306391 5.592207 5.331404 2.194349 3.492694 4.823295 5.447473 6.207916 5.968063 7.208695 7.339809 2.385826 2.517530 3.890801 5.113795 4.632824 6.245503 6.664162 6.155762 0.000000 6.055063 4.650404 5.162671 2.956495 5.259031 5.559711 6.580881 2.187814 2.944147 5.615636 6.371883 1.108370 3.295978 6.359774 6.356349 2.174520 2.655206 5.965076 6.688092 5.510947 5.598657 7.267747 7.113427 3.082969 2.418971 2.435256 3.993086 4.832805 6.442560 7.300157 6.642562 1.769759 0.000000 4.485588 4.574350 6.022293 3.448242 5.501381 6.268740 7.032276 4.387840 2.167638 5.187314 6.973515 4.164714 1.109721 6.350708 7.721308 3.549074 2.174119 6.901937 7.990590 5.635183 6.877017 8.055419 6.948753 5.153657 5.056279 2.581343 2.399890 4.202500 5.366734 7.494823 7.292077 5.240885 4.009956 0.000000 3.671869 3.496415 5.186865 2.697537 4.006141 5.823444 6.262693 3.718985 2.153627 3.466743 5.489084 3.772669 1.107795 4.601873 6.261754 2.966831 2.191921 5.282605 6.413357 5.404732 6.558850 7.226267 6.144226 4.152732 4.633569 3.088210 2.505904 2.464560 3.672952 5.906767 5.965600 4.777062 4.101574 1.775998 0.000000 5.682581 4.816577 6.148146 5.062713 3.430589 7.521253 7.148951 5.315499 5.843989 2.143877 4.043581 5.608232 5.361604 1.107943 4.310557 4.797635 5.425032 2.194582 3.492321 7.697537 8.258073 7.664140 7.071169 4.674102 6.330441 6.772072 6.270670 2.365950 2.555901 3.849204 5.097172 5.907233 6.607025 6.235174 4.493854 0.000000 5.532824 4.631741 5.618045 5.403497 2.977931 7.061803 6.369219 5.664290 6.444629 2.189889 2.943122 6.352825 6.345095 1.108151 3.300243 5.914386 6.639123 2.175263 2.655103 7.402582 7.810064 6.699822 6.266734 4.843868 6.506283 7.384773 6.719388 3.075288 2.417413 2.407065 3.979418 6.589762 7.379114 7.256190 5.491330 1.768437 0.000000 6.337507 4.690895 4.206759 5.580108 3.442076 5.582643 4.776021 5.226085 7.042775 4.382959 2.171951 6.352009 7.714666 4.160937 1.110167 6.860798 7.962100 3.549531 2.174263 6.444759 5.882108 4.486129 5.259983 4.218238 5.422485 7.604220 7.368348 5.187561 5.006829 2.586770 2.400107 6.223105 7.279085 8.751061 7.315929 5.236345 4.000825 0.000000 5.656043 3.686534 3.326219 4.125740 2.667505 4.738107 4.396293 3.528589 5.599879 3.735824 2.150924 4.606208 6.293131 3.787860 1.107113 5.248338 6.407839 2.974356 2.191874 5.528543 4.972633 4.395242 5.029424 2.499331 3.747993 6.052630 6.092717 4.217972 4.618580 3.085489 2.511711 4.465237 5.521289 7.359142 6.063315 4.791914 4.113126 1.779640 0.000000 5.403529 4.058978 5.286786 2.942242 3.755481 6.307508 6.714004 2.717523 3.384493 3.361395 4.982187 2.189059 2.855491 3.730663 5.034494 1.109032 2.195271 3.578222 4.806368 6.335275 6.763690 7.410702 6.972007 2.723193 3.789669 3.895964 4.321018 2.467094 4.242634 5.585922 5.702436 2.697729 3.073412 3.883411 2.776800 3.693941 4.833099 6.130233 4.654301 0.000000 6.873497 5.534451 6.549341 4.086421 5.426884 7.386333 8.033328 3.501196 4.182830 5.136297 6.583494 2.176615 3.539491 5.370172 6.417257 1.108198 2.168118 4.953784 6.122450 7.380750 7.652980 8.709224 8.403991 3.762017 4.326134 4.273414 5.246137 4.228892 6.009155 7.266579 7.243764 2.360765 2.660618 4.334306 3.886977 5.226348 6.474730 7.462373 5.857931 1.777013 0.000000 6.152324 5.394925 6.514850 3.755370 6.013717 6.901469 7.829272 3.812312 2.951137 5.827740 7.393075 2.769810 2.179165 6.623728 7.664377 2.167063 1.110717 6.643400 7.753739 6.542031 7.213579 8.701293 8.066565 4.621275 4.428596 2.751155 3.858872 4.781440 6.417187 8.101701 7.815670 3.609572 2.389825 2.445077 3.094483 6.509447 7.689613 8.711362 7.072365 3.093948 2.513124 0.000000 6.080790 5.485102 6.933700 4.148773 5.724037 7.583545 8.230550 4.415159 3.545736 5.109299 7.138300 3.526506 2.170069 5.718658 7.472336 2.182437 1.108874 5.957608 7.290784 7.251051 8.083109 9.113945 8.315747 4.913527 5.319098 3.872037 4.329373 4.006045 5.599682 7.645183 7.753967 4.297122 3.667982 2.512384 2.464166 5.349269 6.771043 8.574449 7.105128 2.569152 2.422921 1.774713 0.000000 5.880659 4.164253 4.930587 3.983981 2.862567 6.340469 6.234545 3.495202 5.135215 2.710525 3.353760 3.787700 5.106081 2.188783 2.852509 3.586374 4.830088 1.108438 2.194402 6.757914 6.777337 6.605012 6.576513 2.591663 4.356855 5.751737 5.858397 2.750634 3.789726 3.852518 4.299412 3.719439 4.893787 6.194315 4.710240 2.699795 3.072241 3.884497 2.782304 2.669658 3.960379 5.692601 5.178316 0.000000 7.092791 5.608894 6.407289 5.653802 4.041153 7.883555 7.553233 5.272286 6.732596 3.499517 4.168335 5.449613 6.491920 2.177431 3.540107 4.993450 6.160223 1.108059 2.167923 8.326981 8.368570 7.823168 7.789435 4.356411 6.126225 7.427794 7.390794 3.770685 4.338364 4.245771 5.232163 5.290236 6.551848 7.522246 5.921274 2.360499 2.662006 4.334347 3.890195 4.001874 5.143078 7.088507 6.253940 1.779025 0.000000 6.906050 5.463378 5.756027 6.164473 3.749767 7.263914 6.518757 5.908556 7.490295 3.811170 2.956064 6.655864 7.681508 2.769414 2.180465 6.631115 7.743504 2.167805 1.110668 7.911061 7.748700 6.500258 6.744001 4.846214 6.499256 8.224868 7.913117 4.637222 4.407473 2.753121 3.853070 6.531772 7.730953 8.721864 7.063302 3.607140 2.388368 2.438462 3.093705 5.666494 7.051219 8.661214 8.058101 3.093215 2.514022 0.000000 7.420564 5.618261 5.692340 5.903926 4.106651 7.156325 6.703610 5.232243 7.272475 4.413995 3.539725 5.791234 7.529185 3.527327 2.169161 5.982816 7.320751 2.182894 1.108810 7.878770 7.427709 6.655939 7.179256 4.133251 5.710141 7.810189 7.888836 4.944252 5.303082 3.865734 4.324958 5.408811 6.852483 8.628274 7.134683 4.296197 3.667285 2.518899 2.457598 5.188377 6.249168 8.098291 7.731533 2.570468 2.421540 1.774484 0.000000 C14H28N3PS 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 0 273.20866099999984 AuxInfo=1/0/N:16,17,18,19,12,13,14,15,8,9,10,11,6,7,4,5,3,2,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:18.4,19.1/rA:47S1P4NNNCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3s6;s4;s4;s5;s5;s8;s9;s10;s11;s12;s13s16;s14;s15s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3310625 0.3072952 0.2166750 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= 15931 NPrTT= 76726 LenC2= 14612 LenP2D= 44873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.34D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 253 253 253 253 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1452.17602145208 -1452.25075798473 -0.074736532649 -1452.61508585004 -0.364327865308 -1452.61463890717 0.000446942865 -1452.63860238359 -0.023963476411 -1452.64167883599 -0.003076452405 -1452.64177404140 -0.000095205407 -1452.64180895102 -0.000034909622 -1452.64181203451 -0.000003083491 -1452.64185648155 -0.000044447037 -1452.64185723825 -0.000000756702 -1452.64185705005 0.000000188197 -1452.64185742004 -0.000000369990 -1452.64185742570 -0.000000005659 -1452.64185742627 -0.000000000563 -1452.64185742634 -0.000000000079 -1452.64185742631 0.000000000039 -1452.64185742634 -0.000000000032 -1452.64185743 18 1.446644920146e+03 -7.328161093348e+03 2.471762580832e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631045. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.60D+02 3.72D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.65D+01 1.23D+00. 141 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.27D-01 3.93D-02. 141 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 5.24D-05 6.68D-04. 66 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 3.21D-09 4.04D-06. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.83D-13 5.16D-08. 1 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.84D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 637 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.444 0.068 218.721 -8.022 4.486 192.671 344.757 -10.667 351.801 -22.427 36.632 376.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5560.800S 2018-01-20T14:52:28.000+01:00 -88.02486 -76.45707 -14.01645 -14.00269 -14.00196 -9.93549 -9.93422 -9.92269 -9.92206 -9.92172 -9.91727 -9.89466 -9.89435 -9.88978 -9.88950 -9.88934 -9.88760 -9.88711 -9.88321 -7.62538 -6.42799 -5.65133 -5.63848 -5.63792 -4.64442 -4.64387 -4.64354 -0.88668 -0.84446 -0.82012 -0.72401 -0.71373 -0.69550 -0.69375 -0.66620 -0.60724 -0.60616 -0.60331 -0.59347 -0.58474 -0.56077 -0.53176 -0.50552 -0.50444 -0.50110 -0.47993 -0.45909 -0.45507 -0.43162 -0.42657 -0.41694 -0.40624 -0.39629 -0.38963 -0.38462 -0.38168 -0.37326 -0.36422 -0.36080 -0.35227 -0.34773 -0.33951 -0.33420 -0.32670 -0.32232 -0.31536 -0.30871 -0.30571 -0.29555 -0.28837 -0.28793 -0.28183 -0.27702 -0.27642 -0.27136 -0.26888 -0.26826 -0.22332 -0.19511 -0.18593 -0.17702 -0.17160 -0.02484 0.01062 0.02838 0.03856 0.05289 0.06754 0.07188 0.08325 0.09397 0.09474 0.10039 0.10424 0.10614 0.11528 0.11626 0.11812 0.12081 0.12223 0.12898 0.13578 0.13772 0.14209 0.14650 0.15511 0.15788 0.16032 0.16680 0.17140 0.17455 0.17851 0.18724 0.19468 0.19851 0.20180 0.20256 0.20640 0.20782 0.21195 0.21747 0.22335 0.22760 0.22826 0.23409 0.23631 0.24473 0.25088 0.25706 0.26336 0.26687 0.27537 0.28138 0.28811 0.29441 0.29632 0.30146 0.30507 0.31583 0.31665 0.32895 0.33369 0.33809 0.35390 0.35485 0.35954 0.36619 0.37212 0.38029 0.38658 0.38810 0.39332 0.40515 0.40716 0.41621 0.41870 0.42378 0.43123 0.44800 0.45690 0.46240 0.46804 0.47025 0.47814 0.48811 0.49541 0.50391 0.51828 0.52371 0.54081 0.54799 0.56437 0.58031 0.58870 0.60549 0.61549 0.64099 0.64524 0.65810 0.67267 0.67931 0.71459 0.76735 0.78000 0.80369 0.81229 0.84164 0.84304 0.86310 0.88168 0.89408 0.90334 0.91794 0.92828 0.94935 0.96865 0.97565 0.98383 0.99377 1.00066 1.00324 1.02075 1.02916 1.03796 1.05795 1.07608 1.09537 1.09844 1.10734 1.11101 1.11836 1.12730 1.13971 1.14643 1.14909 1.15454 1.16491 1.18090 1.20471 1.22330 1.24188 1.25093 1.26541 1.27400 1.29753 1.31040 1.31463 1.36962 1.38792 1.40304 1.42610 1.45556 1.47495 1.52736 1.58002 4.75759 4.79769 4.82129 5.19500 5.20473 5.25471 6.40351 7.36146 22.45712 22.48630 22.48837 22.55376 22.56997 22.59253 22.60072 22.60551 22.65669 22.66679 22.67488 22.68331 22.69167 22.69330 31.46640 31.49793 31.54743 166.79277 191.56572 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 S P N N N 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 -0.291574 0.712522 -0.370430 -0.447290 -0.466121 -0.387713 -0.414099 -0.294939 -0.362660 -0.322422 -0.315626 -0.412197 -0.342467 -0.416632 -0.358864 -0.350646 -0.398986 -0.348958 -0.396055 0.256720 0.244750 0.248536 0.272111 0.232712 0.220699 0.199341 0.247442 0.221728 0.240785 0.204481 0.228279 0.210422 0.195910 0.194887 0.206285 0.214664 0.199380 0.188977 0.210748 0.194885 0.188663 0.185616 0.202829 0.197826 0.188145 0.186457 0.201877 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 S P N N N C C C C C C C C C C C C C C -0.291574 0.712522 -0.370430 -0.447290 -0.466121 0.113757 0.106549 0.158472 0.084123 0.140091 0.117134 -0.005865 0.058705 -0.002588 0.040861 0.032902 -0.010541 0.037013 -0.007721 0.00000 3.10986399e-01 -7.87723550e-01 -1.10154180e+00 2.14444437e+02 6.81832503e-02 2.18720600e+02 -8.02173514e+00 4.48579399e+00 1.92671261e+02 -18.1902 -11.8681 -0.0009 0.0011 0.0026 0.9619 22.6722 35.6882 39.8086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7361 35.5312 39.5216 53.2035 62.7630 97.4352 99.2146 111.9230 138.0010 147.1978 160.8525 191.1078 201.2230 207.8418 250.1870 269.7177 276.9296 294.2830 307.0520 315.7347 337.6283 350.0330 365.9515 374.4724 397.8241 407.5233 419.5512 486.0292 487.6752 517.9272 532.4824 590.7669 654.8450 663.3139 754.0496 759.6213 782.6015 803.2328 803.9894 805.4109 835.3824 836.2914 869.4435 873.7839 874.9837 875.2680 880.7474 901.7377 907.2582 968.4997 971.6144 988.8225 1002.2626 1004.2828 1031.4670 1037.2517 1057.7546 1059.8894 1072.8900 1100.5489 1103.0528 1111.1764 1120.9286 1128.5223 1129.0806 1153.7431 1165.0107 1171.1431 1180.4256 1183.0792 1214.2701 1216.3880 1228.4949 1230.3900 1235.3551 1261.1205 1264.1222 1278.7542 1280.9857 1306.4381 1312.2398 1332.6284 1336.7469 1338.7671 1341.6667 1348.0217 1349.8955 1352.4799 1353.8619 1361.2512 1367.1585 1372.2590 1377.3202 1434.5737 1448.9671 1449.9146 1452.3658 1454.5093 1458.3905 1460.1782 1463.2042 1465.1334 1466.4228 1476.2706 1479.9303 1482.6520 1485.0735 2931.3064 2936.9331 2954.6093 2954.8013 2965.2224 2968.5488 2970.3982 2971.9987 2972.5228 2973.9381 2976.6361 2979.5248 3005.0247 3009.3519 3014.0596 3015.1819 3026.2825 3030.9546 3032.0332 3034.2607 3035.1437 3041.7277 3042.7663 3056.3850 3063.5219 3079.3997 3172.1875 3189.0140 3.3906 3.8792 3.4832 3.5253 3.3454 3.5830 2.8828 3.8301 3.9592 3.1735 4.3376 2.2887 2.0568 2.7966 3.6986 2.7239 3.1380 4.0740 2.2976 2.6209 2.4650 2.5953 4.3840 3.4125 3.3840 2.6985 2.6318 1.5049 1.4972 3.0027 4.6581 7.2498 3.3341 3.1553 2.2242 2.1863 7.3292 1.5095 1.5572 1.3007 1.7870 1.8019 3.2151 2.0818 2.3807 2.1299 2.4335 2.0662 2.1142 2.2188 2.1885 1.0744 1.8453 1.7335 1.7683 1.8849 2.0379 2.0298 1.2681 1.9269 1.9466 1.3282 1.2870 2.1441 2.1242 1.3658 2.8616 2.0642 1.3299 1.5489 1.5186 1.5420 2.4534 1.4846 1.3109 1.2922 1.3293 1.1841 1.1920 1.2405 1.2684 1.3560 1.3343 1.2964 1.3592 1.4164 1.4158 1.3897 1.3312 1.3757 1.3341 1.3086 1.2927 1.0760 1.1036 1.1517 1.0867 1.0823 1.0813 1.0859 1.0818 1.0886 1.0925 1.0756 1.0806 1.0794 1.0829 1.0650 1.0659 1.0613 1.0613 1.0622 1.0685 1.0613 1.0632 1.0631 1.0615 1.0638 1.0640 1.0955 1.0972 1.0968 1.0960 1.0995 1.1002 1.0996 1.0993 1.1004 1.1008 1.1003 1.0520 1.0589 1.0922 1.1162 1.1164 0.0006 0.0029 0.0032 0.0059 0.0078 0.0200 0.0167 0.0283 0.0444 0.0405 0.0661 0.0492 0.0491 0.0712 0.1364 0.1167 0.1418 0.2079 0.1276 0.1539 0.1656 0.1874 0.3459 0.2819 0.3156 0.2640 0.2729 0.2094 0.2098 0.4746 0.7782 1.4908 0.8424 0.8180 0.7451 0.7433 2.6448 0.5738 0.5931 0.4971 0.7348 0.7425 1.4319 0.9365 1.0739 0.9614 1.1122 0.9899 1.0253 1.2262 1.2172 0.6189 1.0922 1.0301 1.1084 1.1949 1.3434 1.3434 0.8600 1.3751 1.3954 0.9663 0.9528 1.6089 1.5955 1.0711 2.2883 1.6681 1.0918 1.2773 1.3192 1.3442 2.1816 1.3241 1.1787 1.2109 1.2515 1.1408 1.1525 1.2474 1.2869 1.4188 1.4048 1.3690 1.4415 1.5165 1.5201 1.4977 1.4376 1.5019 1.4692 1.4518 1.4448 1.3047 1.3652 1.4265 1.3506 1.3490 1.3551 1.3641 1.3646 1.3768 1.3841 1.3811 1.3944 1.3980 1.4071 5.3916 5.4168 5.4587 5.4596 5.5025 5.5479 5.5174 5.5331 5.5344 5.5316 5.5535 5.5654 5.8286 5.8542 5.8708 5.8706 5.9329 5.9552 5.9561 5.9633 5.9727 6.0008 6.0023 5.7899 5.8551 6.1021 6.6177 6.6896 0.2651 0.2090 0.4198 0.4016 1.5103 0.2648 0.9826 3.3165 4.6489 1.3974 5.5712 2.0671 1.1964 1.2812 0.4430 4.8230 3.3633 4.5642 0.6284 0.3432 0.8458 3.0137 5.0480 2.9569 5.1804 2.3991 1.2916 4.0378 3.1961 21.4125 27.7136 68.3729 68.4497 18.9446 6.4731 11.6039 5.1040 16.0743 20.3433 19.3850 8.7382 11.7852 123.7938 18.5289 40.9173 20.2410 18.4843 31.2281 39.4262 4.1602 1.8407 2.0958 13.5713 5.5509 62.1142 39.7313 24.6535 0.5567 8.4319 11.6781 5.1324 4.9996 8.6532 0.8634 2.6962 0.0505 50.4590 29.1367 10.0857 13.4187 3.0468 10.9950 38.4320 9.3379 2.2971 7.1627 1.6640 4.7305 7.3909 4.5693 5.9914 0.2546 0.2143 7.5212 0.9568 1.5941 1.7984 3.7675 0.4496 0.6136 0.7303 6.8370 5.3293 9.5091 5.1292 3.4065 9.3981 11.5718 3.6564 9.7587 1.0879 9.8717 18.4504 30.3859 0.8866 12.7652 4.8992 33.7721 42.7087 43.4746 26.1861 19.2058 17.0701 49.5616 81.1753 25.4803 32.2320 48.6103 35.5317 15.2701 34.2950 57.3741 26.8256 50.7698 69.0569 42.2093 11.3692 19.7735 229.2809 21.1945 21.6191 32.8187 10.5170 1.7650 10.1686 16 15 7 7 7 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 -0.02 -0.05 0.03 0.00 0.01 -0.01 -0.02 0.07 0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 -0.03 0.07 0.07 -0.03 0.06 0.07 0.02 0.02 -0.03 0.00 0.00 -0.04 0.07 0.09 0.04 -0.01 -0.04 -0.17 0.05 0.00 -0.03 0.01 0.00 -0.04 0.08 0.10 0.10 -0.11 -0.16 -0.11 0.05 0.01 -0.02 0.03 -0.01 -0.04 -0.01 -0.04 0.15 -0.07 -0.11 0.01 -0.03 0.04 0.09 -0.03 0.11 0.08 -0.03 0.09 0.08 -0.02 0.02 0.09 0.03 0.03 -0.02 0.02 0.01 -0.03 0.01 -0.01 -0.04 -0.01 0.00 -0.04 0.07 0.07 0.10 0.09 0.16 0.00 0.06 0.05 -0.21 -0.04 -0.08 -0.29 0.06 0.00 -0.02 0.04 -0.02 -0.04 0.00 -0.01 -0.05 0.00 0.01 -0.03 0.13 0.17 0.21 0.10 0.15 0.01 -0.14 -0.19 -0.23 -0.17 -0.24 -0.06 0.05 0.03 -0.01 0.07 0.00 -0.01 0.04 -0.02 -0.05 0.04 -0.01 -0.04 -0.05 -0.11 0.21 0.00 -0.03 0.25 -0.02 -0.05 -0.05 -0.13 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