Gaussian 09 GINC-KIMIK2034 CBGUSER 000210925 EM64L-G09RevD.01 20-Nov-2017 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 344.24559999999974 0 1 AuxInfo=1/0/N:26,27,23,24,14,15,16,17,18,10,11,12,13,19,22,25,21,20,9,8,6,7,2,5,4,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:15.3,16.3,17.3,18.3,20.2,21.2,22.2,27.1/rA:59O1NNNNN2N2N2NCCCCCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s3s10;s3s11;;s14;s14;s4s15;s4s16;s2;s1s3s5;s4s6s7;s6s8s19;s5;s5;s7s8s9;s23;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3248.inp" -scrdir="/scratch/" chk=000210925.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 000210925 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 23 23 23 24 24 24 26 26 26 27 27 27 20 10 11 19 12 13 20 17 18 21 20 23 24 21 22 21 25 22 25 25 58 59 12 28 29 13 30 31 32 33 34 35 15 16 36 37 17 38 39 18 40 41 42 43 44 45 22 46 47 26 48 49 27 50 51 52 53 54 55 56 57 1.2287 1.5003 1.4995 1.4972 1.4987 1.4939 1.4482 1.4936 1.4932 1.3907 1.4116 1.487 1.4972 1.3972 1.3624 1.3893 1.382 1.3704 1.3909 1.3818 1.008 1.008 1.5427 1.1111 1.1138 1.5409 1.1154 1.1108 1.1128 1.1129 1.1157 1.1141 1.5347 1.5348 1.1071 1.1063 1.5371 1.1057 1.1084 1.5373 1.1084 1.1056 1.1128 1.1155 1.1129 1.1146 1.519 1.1171 1.1142 1.5269 1.1194 1.1132 1.5274 1.1195 1.1109 1.095 1.1003 1.0956 1.0959 1.0981 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 10 10 11 12 12 13 17 17 18 20 20 23 21 21 22 25 25 58 2 2 2 12 12 28 2 2 2 13 13 30 3 3 3 10 10 32 3 3 3 11 11 34 15 15 15 16 16 36 14 14 14 17 17 38 14 14 14 18 18 40 4 4 4 15 15 42 4 4 4 16 16 44 2 2 2 22 22 46 1 1 3 4 4 6 6 6 8 5 5 5 26 26 48 5 5 5 27 27 50 7 7 8 23 23 23 52 52 53 24 24 24 55 55 56 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 19 19 13 20 20 18 21 21 23 24 24 22 25 25 58 59 59 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 22 46 47 46 47 47 3 5 5 6 7 7 8 19 19 26 48 49 48 49 49 27 50 51 50 51 51 8 9 9 52 53 54 53 54 54 55 56 57 56 57 57 110.6763 110.7062 111.0768 109.5254 112.8167 117.4318 113.0207 119.1217 119.2533 122.3644 116.2076 115.3679 116.8317 115.4073 115.2696 119.3493 119.2177 117.9634 109.1797 108.18 113.3689 109.2687 109.2104 107.5558 108.7612 107.9693 113.2013 109.6275 110.3363 106.8674 112.7484 109.2395 106.7505 109.5857 110.4785 107.8904 112.3732 106.9369 110.1472 109.8572 110.386 106.9389 111.2165 109.8643 109.8654 109.8712 109.8683 106.0231 111.2649 110.3513 110.0176 109.6338 109.5083 105.9226 111.2294 109.9821 110.3412 109.5197 109.6577 105.9729 111.36 106.8302 110.1332 110.8578 110.6874 106.8045 111.3445 106.8464 110.1934 110.7937 110.681 106.8163 107.7043 110.0537 114.0194 108.7011 109.3854 106.8793 120.7363 120.2161 119.0225 118.4417 118.4947 122.869 124.6459 117.3444 117.9485 113.1553 108.2691 108.1938 110.1676 110.4521 106.3417 110.001 109.2423 110.203 109.8375 110.8181 106.6732 124.8294 117.5683 117.5931 111.2723 111.183 112.0804 107.3497 107.702 107.0122 110.7261 111.1429 112.3021 107.5163 107.8337 107.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 11 11 11 19 19 19 10 10 10 19 19 19 10 10 10 11 11 11 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 18 18 18 21 21 21 17 17 17 21 21 21 17 17 18 18 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 22 22 21 21 25 25 21 21 25 25 22 22 58 58 59 59 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 16 16 16 36 36 36 37 37 37 15 15 15 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 46 46 47 47 5 5 5 48 48 48 49 49 49 5 5 5 50 50 50 51 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 21 21 22 22 21 21 25 25 22 22 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 12 28 29 12 28 29 13 30 31 13 30 31 22 46 47 22 46 47 10 32 33 10 32 33 11 34 35 11 34 35 1 5 1 5 15 42 43 15 42 43 16 44 45 16 44 45 6 7 6 7 1 3 1 3 26 48 49 26 48 49 27 50 51 27 50 51 4 7 8 19 4 6 8 9 6 19 7 9 7 8 7 8 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 4 42 43 4 42 43 4 42 43 4 44 45 4 44 45 4 44 45 6 8 6 8 6 8 52 53 54 52 53 54 52 53 54 55 56 57 55 56 57 55 56 57 -58.7843 -177.5991 63.208 177.6032 58.7885 -60.4044 59.7262 178.6149 -63.2929 -176.875 -57.9863 60.1059 -149.438 -31.0902 88.9806 87.1804 -154.4719 -34.4011 -54.4571 -176.5529 67.0347 78.3464 -43.7494 -160.1618 55.4578 -65.1616 178.9806 -74.9057 164.4749 48.6171 -2.0606 176.1191 126.7613 -55.0589 -55.6189 65.5605 -178.8069 91.999 -146.8216 -31.189 55.6692 -65.433 178.8808 -91.902 146.9958 31.3096 19.3874 -165.5342 164.9876 -19.934 156.0496 -22.1398 4.7333 -173.4562 -63.1454 59.2707 174.13 88.3918 -149.1921 -34.3328 -123.4303 -2.7957 114.0933 83.2286 -156.1368 -39.2478 171.1147 -3.7349 3.1366 -179.7737 -171.2158 3.6312 -2.992 175.868 -2.4601 -179.5336 2.4019 -176.4578 10.7184 -170.3375 169.2887 -11.7672 56.4293 178.3298 -62.9236 174.5637 -63.5358 55.2108 -68.0373 53.8632 172.6098 -58.4724 60.4488 178.1383 -176.3155 -57.3944 60.2951 66.2514 -174.8274 -57.138 -53.5437 -175.4761 68.0011 68.3229 -53.6095 -170.1323 -175.4075 62.6601 -53.8626 53.582 -67.9295 175.5136 -68.2806 170.2079 53.651 175.444 53.9326 -62.6243 54.0832 -64.7137 176.9541 176.4312 57.6343 -60.698 -67.758 173.4452 55.1129 -54.1811 64.5841 -177.1137 67.5998 -173.635 -55.3328 -176.5089 -57.7437 60.5586 101.106 -81.6043 -18.1078 159.182 -134.4718 42.818 -178.6772 61.7142 -58.0095 59.9707 -59.6379 -179.3616 -57.2154 -176.824 63.4523 176.6945 57.2642 -62.6998 56.4191 -63.0111 177.0248 -61.1932 179.3765 59.4125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 345 354 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 19401 LenP2D= 57979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.10D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 345 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00187 0.00324 0.00408 0.00410 0.00418 0.00468 0.00479 0.00488 0.00533 0.00546 0.00762 0.01001 0.01051 0.01249 0.01380 0.01450 0.01793 0.01808 0.01818 0.01895 0.01927 0.02102 0.02197 0.02221 0.02569 0.02580 0.03331 0.03976 0.04088 0.04137 0.04228 0.04271 0.04349 0.04403 0.04554 0.04682 0.04865 0.04946 0.05194 0.05250 0.05300 0.05340 0.05443 0.05481 0.05509 0.05512 0.05543 0.05621 0.05640 0.05679 0.05813 0.06008 0.06044 0.06189 0.06419 0.06792 0.07748 0.07982 0.08011 0.08050 0.08176 0.08575 0.08695 0.08944 0.09050 0.09055 0.09109 0.09191 0.09361 0.09443 0.09510 0.09645 0.09834 0.11997 0.12331 0.12542 0.12789 0.12927 0.13080 0.14830 0.15752 0.15887 0.15952 0.15985 0.15999 0.16005 0.16025 0.16084 0.16098 0.16137 0.16675 0.17816 0.21195 0.21862 0.21931 0.22077 0.22148 0.22441 0.23380 0.23559 0.24924 0.24995 0.25004 0.25013 0.25022 0.25391 0.25552 0.26772 0.27227 0.27496 0.28129 0.28168 0.28347 0.28635 0.29553 0.29606 0.29895 0.30379 0.30766 0.31399 0.31559 0.31749 0.31804 0.31996 0.32002 0.32047 0.32095 0.32124 0.32189 0.32216 0.32240 0.32256 0.32294 0.32299 0.32337 0.32381 0.32435 0.32477 0.32492 0.32538 0.32678 0.32740 0.32770 0.32786 0.32920 0.32993 0.33034 0.33071 0.33139 0.33669 0.33888 0.34113 0.34153 0.34201 0.34242 0.35380 0.37457 0.41613 0.43745 0.45439 0.45607 0.46315 0.46449 0.47358 0.47861 0.48155 0.49864 0.50813 0.52385 0.83742 RFO step: Lambda=-5.37524208D-08. 1 2 3 0.00229280 0.00000315 0.00000000 0.00000098 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.41244 2.80751 2.80152 2.81157 2.79726 2.80286 2.65890 2.79447 2.79273 2.59614 2.67074 2.80804 2.80201 2.62091 2.57156 2.60448 2.57795 2.58707 2.61285 2.59363 1.92075 1.92090 2.91396 2.08921 2.11393 2.91832 2.08551 2.12034 2.08149 2.09290 2.09424 2.08148 2.92552 2.92532 2.09820 2.09067 2.92318 2.09172 2.09287 2.92229 2.09292 2.09194 2.09972 2.07898 2.09971 2.07874 2.86946 2.08349 2.10970 2.92386 2.08090 2.09151 2.91567 2.08363 2.09593 2.09041 2.08681 2.08757 2.09055 2.08669 2.09056 1.92712 1.97070 1.97320 1.97651 2.05951 2.15146 2.01799 2.13369 2.13114 2.12032 2.04754 2.02246 2.01607 2.00402 1.99289 2.08454 2.07359 2.12488 1.91184 1.89921 1.95637 1.90483 1.90031 1.89063 1.93251 1.89843 1.93651 1.91829 1.89863 1.87874 1.95140 1.88760 1.88886 1.92004 1.89780 1.91785 1.93576 1.91179 1.90983 1.90278 1.89525 1.90817 1.93141 1.90603 1.92706 1.90556 1.92784 1.86452 1.93945 1.92995 1.91518 1.90250 1.90130 1.87406 1.93665 1.91570 1.93039 1.90188 1.90378 1.87414 1.92728 1.89388 1.88086 1.91156 1.95555 1.89331 1.92925 1.89341 1.88228 1.91030 1.95286 1.89440 1.94248 1.89011 1.95405 1.87323 1.90339 1.89830 2.12588 2.13739 2.01987 2.05617 2.06117 2.16585 2.19020 2.04363 2.04933 1.97164 1.92383 1.87957 1.89754 1.92304 1.86534 1.95870 1.86972 1.91371 1.93381 1.91986 1.86511 2.19721 2.05258 2.03339 1.92645 1.92413 1.94862 1.89001 1.88533 1.88767 1.92617 1.92662 1.95082 1.89105 1.88111 1.88624 -1.03969 -3.12082 1.07167 3.01538 0.93424 -1.15645 1.04271 -3.13082 -1.06739 -3.01372 -0.90407 1.15936 -2.69274 -0.63767 1.45513 1.38674 -2.84138 -0.74858 -0.91432 -3.03085 1.17543 1.78693 -0.32960 -2.40651 0.89721 -1.20390 2.98769 -1.77747 2.40461 0.31301 -0.22242 2.90952 2.43167 -0.71958 -0.96920 1.12608 -3.11028 2.14379 -2.04412 0.00271 0.97220 -1.12244 3.11211 -2.14084 2.04771 -0.00093 0.02195 -3.11957 3.13309 -0.00842 2.40735 -0.72452 -0.26602 2.88530 -1.29422 0.83242 2.86135 1.38545 -2.77110 -0.74216 -2.09192 0.03431 2.05218 1.49167 -2.66528 -0.64741 3.12885 -0.01283 0.01946 -3.11389 -3.13868 0.00300 0.00186 -3.13502 -0.01508 3.11826 0.00360 3.14052 0.00231 -3.13500 3.12388 -0.01344 0.97001 3.06766 -1.11447 3.04768 -1.13785 0.96320 -1.17496 0.92269 3.02375 -0.95543 1.15102 -3.05460 -3.05326 -0.94681 1.13075 1.17698 -2.99975 -0.92220 -0.94798 -3.06321 1.15586 1.15012 -0.96511 -3.02922 -3.08790 1.08006 -0.98406 0.94838 -1.15473 3.06365 -1.15001 3.03007 0.96526 3.08785 0.98474 -1.08007 0.93389 -1.15072 3.03066 3.06514 0.98053 -1.12127 -1.17813 3.02045 0.91864 -0.93742 1.14704 -3.03555 1.17385 -3.02487 -0.92428 -3.06828 -0.98381 1.11678 1.73742 -1.39662 -0.32784 2.82131 -2.38147 0.76768 -3.11187 1.08406 -1.01460 1.02995 -1.05730 3.12722 -1.00889 -3.09614 1.08838 -3.12920 1.06402 -1.03598 1.06476 -1.02521 -3.12521 -0.99360 -3.08356 1.09962 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 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0.00008 0.00016 0.00016 0.00013 0.00020 0.00020 0.00006 0.00014 0.00014 0.00000 -0.00004 -0.00007 0.00000 -0.00003 -0.00006 -0.00004 -0.00007 -0.00010 0.00208 0.00131 0.00206 0.00129 0.00218 0.00141 0.00010 0.00010 0.00007 0.00021 0.00021 0.00018 0.00021 0.00021 0.00018 -0.00012 -0.00016 -0.00013 -0.00001 -0.00005 -0.00002 -0.00016 -0.00021 -0.00017 0.00000 -0.00007 -0.00003 -0.00005 -0.00001 -0.00008 -0.00010 0.00003 0.00003 0.00000 0.00005 0.00004 0.00004 -0.00004 0.00000 -0.00004 -0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00006 0.00002 -0.00004 0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00005 0.00013 0.00010 0.00013 0.00032 -0.00001 0.00000 -0.00001 -0.00021 -0.00014 -0.00016 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00001 -0.00006 0.00009 0.00001 -0.00001 -0.00012 -0.00007 0.00005 0.00003 0.00013 0.00013 -0.00004 -0.00002 0.00004 -0.00007 -0.00005 0.00005 0.00010 -0.00006 -0.00007 0.00004 -0.00005 -0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00001 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00008 0.00012 -0.00007 0.00009 0.00007 -0.00016 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00005 -0.00002 0.00009 -0.00011 0.00004 0.00006 -0.00005 -0.00001 -0.00009 -0.00005 0.00005 0.00006 0.00004 0.00001 -0.00002 0.00002 -0.00003 -0.00005 0.00005 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00009 0.00001 -0.00001 -0.00029 -0.00019 -0.00021 0.00015 0.00013 0.00017 0.00031 0.00029 0.00033 0.00110 0.00103 0.00096 0.00096 0.00089 0.00082 0.00035 0.00025 0.00033 0.00164 0.00153 0.00162 -0.00035 -0.00036 -0.00032 -0.00166 -0.00166 -0.00162 -0.00066 -0.00058 0.00070 0.00078 0.00007 0.00004 0.00002 -0.00073 -0.00076 -0.00078 -0.00009 -0.00010 -0.00006 0.00071 0.00070 0.00074 0.00072 0.00056 -0.00014 -0.00029 -0.00080 -0.00089 0.00044 0.00035 0.00198 0.00207 0.00200 0.00076 0.00085 0.00078 -0.00116 -0.00117 -0.00119 0.00003 0.00002 0.00000 -0.00027 -0.00011 0.00062 -0.00081 -0.00011 -0.00027 0.00021 0.00008 -0.00067 0.00076 0.00022 0.00036 0.00006 -0.00007 0.00004 -0.00009 -0.00016 -0.00010 -0.00017 -0.00022 -0.00016 -0.00023 -0.00018 -0.00012 -0.00020 0.00009 0.00020 0.00012 0.00022 0.00032 0.00024 0.00001 0.00012 0.00004 -0.00011 -0.00010 -0.00010 -0.00018 -0.00017 -0.00016 -0.00010 -0.00009 -0.00008 0.00007 0.00005 0.00005 0.00012 0.00011 0.00011 0.00005 0.00004 0.00004 0.00007 0.00012 0.00011 0.00010 0.00015 0.00014 0.00005 0.00011 0.00009 0.00000 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 -0.00002 -0.00005 -0.00006 0.00215 0.00084 0.00215 0.00084 0.00221 0.00090 0.00016 0.00018 0.00017 0.00004 0.00006 0.00004 0.00004 0.00006 0.00005 -0.00013 -0.00017 -0.00015 -0.00004 -0.00008 -0.00006 -0.00016 -0.00020 -0.00018 2.41244 2.80745 2.80149 2.81152 2.79724 2.80277 2.65880 2.79450 2.79276 2.59614 2.67079 2.80807 2.80205 2.62087 2.57156 2.60444 2.57792 2.58708 2.61280 2.59362 1.92077 1.92092 2.91391 2.08921 2.11392 2.91832 2.08549 2.12036 2.08148 2.09292 2.09427 2.08149 2.92554 2.92535 2.09820 2.09065 2.92315 2.09172 2.09288 2.92228 2.09293 2.09195 2.09970 2.07897 2.09970 2.07873 2.86946 2.08346 2.10972 2.92380 2.08092 2.09147 2.91570 2.08359 2.09593 2.09043 2.08680 2.08761 2.09057 2.08671 2.09058 1.92712 1.97076 1.97332 1.97661 2.05964 2.15178 2.01798 2.13369 2.13113 2.12012 2.04740 2.02230 2.01603 2.00401 1.99289 2.08456 2.07361 2.12484 1.91180 1.89921 1.95636 1.90477 1.90040 1.89064 1.93250 1.89831 1.93644 1.91834 1.89866 1.87887 1.95153 1.88757 1.88884 1.92009 1.89773 1.91780 1.93581 1.91189 1.90977 1.90271 1.89528 1.90812 1.93134 1.90603 1.92708 1.90554 1.92785 1.86458 1.93946 1.92998 1.91518 1.90246 1.90131 1.87404 1.93665 1.91569 1.93042 1.90190 1.90375 1.87413 1.92727 1.89384 1.88087 1.91155 1.95558 1.89331 1.92929 1.89336 1.88228 1.91032 1.95286 1.89439 1.94247 1.89015 1.95404 1.87315 1.90352 1.89824 2.12597 2.13746 2.01971 2.05613 2.06116 2.16589 2.19019 2.04359 2.04938 1.97162 1.92392 1.87946 1.89758 1.92310 1.86529 1.95869 1.86963 1.91366 1.93386 1.91992 1.86516 2.19722 2.05256 2.03340 1.92641 1.92407 1.94866 1.89004 1.88532 1.88768 1.92617 1.92663 1.95081 1.89108 1.88110 1.88623 -1.03978 -3.12082 1.07167 3.01508 0.93404 -1.15666 1.04286 -3.13069 -1.06722 -3.01341 -0.90378 1.15970 -2.69164 -0.63664 1.45609 1.38770 -2.84049 -0.74775 -0.91396 -3.03060 1.17576 1.78857 -0.32807 -2.40489 0.89685 -1.20426 2.98737 -1.77913 2.40294 0.31139 -0.22308 2.90895 2.43236 -0.71880 -0.96913 1.12612 -3.11026 2.14306 -2.04488 0.00192 0.97211 -1.12254 3.11205 -2.14012 2.04842 -0.00018 0.02266 -3.11900 3.13295 -0.00872 2.40655 -0.72540 -0.26558 2.88565 -1.29224 0.83449 2.86335 1.38621 -2.77024 -0.74139 -2.09308 0.03314 2.05099 1.49170 -2.66527 -0.64742 3.12858 -0.01294 0.02009 -3.11470 -3.13878 0.00273 0.00207 -3.13494 -0.01575 3.11902 0.00383 3.14088 0.00237 -3.13507 3.12391 -0.01353 0.96985 3.06756 -1.11464 3.04746 -1.13801 0.96297 -1.17514 0.92257 3.02355 -0.95533 1.15123 -3.05448 -3.05305 -0.94649 1.13099 1.17699 -2.99964 -0.92216 -0.94809 -3.06331 1.15577 1.14995 -0.96527 -3.02938 -3.08800 1.07997 -0.98414 0.94844 -1.15468 3.06370 -1.14988 3.03018 0.96537 3.08790 0.98478 -1.08003 0.93395 -1.15061 3.03077 3.06524 0.98068 -1.12114 -1.17807 3.02055 0.91874 -0.93743 1.14701 -3.03559 1.17385 -3.02490 -0.92431 -3.06830 -0.98387 1.11672 1.73957 -1.39578 -0.32569 2.82215 -2.37926 0.76858 -3.11171 1.08424 -1.01444 1.02999 -1.05725 3.12726 -1.00884 -3.09608 1.08843 -3.12933 1.06385 -1.03613 1.06472 -1.02528 -3.12527 -0.99376 -3.08376 1.09944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.009193 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.733772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 23 23 23 24 24 24 26 26 26 27 27 27 20 10 11 19 12 13 20 17 18 21 20 23 24 21 22 21 25 22 25 25 58 59 12 28 29 13 30 31 32 33 34 35 15 16 36 37 17 38 39 18 40 41 42 43 44 45 22 46 47 26 48 49 27 50 51 52 53 54 55 56 57 1.2766 1.4857 1.4825 1.4878 1.4802 1.4832 1.407 1.4788 1.4778 1.3738 1.4133 1.4859 1.4828 1.3869 1.3608 1.3782 1.3642 1.369 1.3827 1.3725 1.0164 1.0165 1.542 1.1056 1.1186 1.5443 1.1036 1.122 1.1015 1.1075 1.1082 1.1015 1.5481 1.548 1.1103 1.1063 1.5469 1.1069 1.1075 1.5464 1.1075 1.107 1.1111 1.1001 1.1111 1.1 1.5185 1.1025 1.1164 1.5472 1.1012 1.1068 1.5429 1.1026 1.1091 1.1062 1.1043 1.1047 1.1063 1.1042 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 10 10 11 12 12 13 17 17 18 20 20 23 21 21 22 25 25 58 2 2 2 12 12 28 2 2 2 13 13 30 3 3 3 10 10 32 3 3 3 11 11 34 15 15 15 16 16 36 14 14 14 17 17 38 14 14 14 18 18 40 4 4 4 15 15 42 4 4 4 16 16 44 2 2 2 22 22 46 1 1 3 4 4 6 6 6 8 5 5 5 26 26 48 5 5 5 27 27 50 7 7 8 23 23 23 52 52 53 24 24 24 55 55 56 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 19 19 13 20 20 18 21 21 23 24 24 22 25 25 58 59 59 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 22 46 47 46 47 47 3 5 5 6 7 7 8 19 19 26 48 49 48 49 49 27 50 51 50 51 51 8 9 9 52 53 54 53 54 54 55 56 57 56 57 57 110.4161 112.913 113.0558 113.2454 118.0013 123.2695 115.6221 122.2515 122.1053 121.4856 117.3155 115.8784 115.5124 114.8219 114.1841 119.4354 118.8079 121.7464 109.5406 108.8168 112.0917 109.1386 108.8796 108.3251 110.7247 108.7719 110.9538 109.9098 108.7836 107.6437 111.807 108.1518 108.2235 110.0104 108.7359 109.8847 110.9108 109.5378 109.4254 109.0213 108.5897 109.33 110.6618 109.2077 110.4126 109.1804 110.4568 106.829 111.122 110.5779 109.7317 109.0051 108.9367 107.376 110.9619 109.7615 110.6033 108.9698 109.0784 107.3806 110.4248 108.5112 107.7651 109.5242 112.0445 108.4787 110.5378 108.4844 107.8465 109.4523 111.8905 108.5414 111.2961 108.2951 111.9591 107.3279 109.0565 108.7648 121.804 122.4632 115.7303 117.8101 118.0961 124.0938 125.4891 117.0912 117.4181 112.9665 110.2274 107.6916 108.7211 110.1822 106.8762 112.2253 107.1272 109.6477 110.7992 109.9999 106.863 125.8908 117.6042 116.5045 110.3773 110.2443 111.6476 108.2897 108.0212 108.1555 110.3613 110.3873 111.7736 108.3494 107.7799 108.0737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 11 11 11 19 19 19 10 10 10 19 19 19 10 10 10 11 11 11 13 13 13 20 20 20 12 12 12 20 20 20 12 12 13 13 18 18 18 21 21 21 17 17 17 21 21 21 17 17 18 18 23 23 24 24 20 20 20 24 24 24 20 20 20 23 23 23 22 22 21 21 25 25 21 21 25 25 22 22 58 58 59 59 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 16 16 16 36 36 36 37 37 37 15 15 15 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 46 46 47 47 5 5 5 48 48 48 49 49 49 5 5 5 50 50 50 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 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 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 21 21 22 22 21 21 25 25 22 22 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 12 28 29 12 28 29 13 30 31 13 30 31 22 46 47 22 46 47 10 32 33 10 32 33 11 34 35 11 34 35 1 5 1 5 15 42 43 15 42 43 16 44 45 16 44 45 6 7 6 7 1 3 1 3 26 48 49 26 48 49 27 50 51 27 50 51 4 7 8 19 4 6 8 9 6 19 7 9 7 8 7 8 3 32 33 3 32 33 3 32 33 3 34 35 3 34 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-54.2483 64.787 67.436 -171.8733 -52.838 -54.3151 -175.5089 66.2261 65.8972 -55.2965 -173.5616 -176.9235 61.8828 -56.3823 54.338 -66.1612 175.534 -65.8907 173.6101 55.3054 176.9206 56.4214 -61.8834 53.5078 -65.9317 173.644 175.6197 56.1802 -64.2442 -67.5017 173.0588 52.6344 -53.7105 65.7206 -173.9245 67.2567 -173.3122 -52.9573 -175.7995 -56.3684 63.9865 99.5466 -80.0205 -18.7837 161.6492 -136.448 43.9849 -178.2971 62.1119 -58.1325 59.0119 -60.5791 179.1766 -57.805 -177.396 62.3597 -179.2899 60.9638 -59.3575 61.0063 -58.74 -179.0613 -56.9289 -176.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.24559999999974 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 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AuxInfo=1/0/N:26,27,23,24,14,15,16,17,18,10,11,12,13,19,22,25,21,20,9,8,6,7,2,5,4,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:15.3,16.3,17.3,18.3,20.2,21.2,22.2,27.1/rA:59O1NNNNN2N2N2NCCCCCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s3s10;s3s11;;s14;s14;s4s15;s4s16;s2;s1s3s5;s4s6s7;s6s8s19;s5;s5;s7s8s9;s23;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347595 0.0623362 0.0590034 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= 308 309 309 309 309 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 25651 NPrTT= 128934 LenC2= 19200 LenP2D= 57350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.00D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 305 307 307 308 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1216.20854648387 -1216.23268500043 -0.024138516561 -1216.61076964218 -0.378084641745 -1216.57691513314 0.033854509036 -1216.74276982985 -0.165854696705 -1216.75392290411 -0.011153074262 -1216.75459248445 -0.000669580345 -1216.75483275033 -0.000240265877 -1216.75484684902 -0.000014098687 -1216.75509739884 -0.000250549820 -1216.75510083193 -0.000003433096 -1216.75509864283 0.000002189104 -1216.75510379036 -0.000005147533 -1216.75510388317 -0.000000092809 -1216.75510388646 -0.000000003292 -1216.75510388669 -0.000000000225 -1216.75510388672 -0.000000000035 -1216.75510389 17 1.210810951991e+03 -7.879186328979e+03 2.929323976616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07643880e+00 1.69504826e-01 1.17412887e+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 48 49 50 51 52 53 54 55 56 57 58 59 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003615849 0.016000815 -0.061527129 -0.006029916 0.014718478 -0.007866593 -0.002196131 0.014401934 -0.000656191 0.002602915 0.018510125 -0.003540743 -0.004904431 -0.008209096 -0.001026996 0.006432117 -0.008013061 -0.000023373 -0.005085673 0.001448853 -0.000399851 0.000947780 -0.001172464 0.009468100 0.001381511 0.000600284 -0.012400235 0.002679586 -0.005757568 0.001717370 0.008878979 -0.011671616 0.007474735 -0.006142030 -0.007712296 -0.004668799 -0.001875715 -0.006359609 0.011317501 0.007117319 0.002661742 -0.004660296 -0.000756761 0.003071829 -0.004715058 0.003587594 0.003767314 0.002499963 -0.013080096 -0.009144983 -0.002173740 -0.004028784 -0.007934727 0.012812038 0.006778811 -0.005033287 -0.001989532 0.003441855 -0.017349323 0.047791270 -0.015139557 0.001612471 0.009073514 0.015540356 0.006915892 -0.001081333 0.009685770 0.006129495 0.006243890 0.006036744 0.001127931 -0.006706893 0.002100455 -0.007682687 -0.011574544 -0.000018319 -0.007794882 -0.003037641 -0.000340277 0.005045432 -0.000267357 -0.001384388 0.000328302 0.003030729 -0.000165565 0.000850753 0.002160404 -0.003350928 -0.001298053 -0.005270001 -0.002356562 0.003232998 -0.004423652 0.002983455 0.002519633 0.006036053 0.000378193 0.005001339 -0.000158864 0.000234782 0.005869081 -0.001873602 0.008473645 -0.000909089 -0.007741330 -0.000555743 -0.002309187 0.000557813 0.000643776 0.000297437 -0.000361635 -0.000484731 -0.001770625 -0.000770067 -0.000863523 -0.000460447 0.001851061 -0.001970095 -0.000598825 -0.000097875 0.000701177 -0.001583028 0.001161401 0.001859804 0.002853926 0.000096233 0.006853579 0.001297399 0.008441883 0.000525487 0.002830587 -0.001961351 -0.004026393 -0.000390683 -0.009520425 -0.001629658 -0.002406360 0.009425164 -0.003294367 -0.000782849 0.002245865 -0.014203873 -0.000030695 -0.001552455 0.002911506 -0.001493185 -0.003849310 0.002211953 -0.004648047 0.011313360 0.001675276 -0.001366323 0.001583722 -0.001802280 -0.002239244 0.006989369 0.003255537 0.000213423 -0.000953827 -0.005970524 0.002914250 -0.002528976 -0.005563742 0.004045896 -0.001837206 0.003955011 0.000142576 -0.002096776 -0.001958720 -0.001113005 0.007032966 0.008440255 -0.005347459 0.002890429 -0.009520602 0.004172510 0.000098827 0.061527129 0.008259438 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1216.77523847683 -1216.77528783164 -0.000049354806 -1216.77550330347 -0.000215471834 -1216.77550325844 0.000000045025 -1216.77550671239 -0.000003453947 -1216.77550917319 -0.000002460798 -1216.77550962817 -0.000000454984 -1216.77550965265 -0.000000024475 -1216.77550965293 -0.000000000288 -1216.77550965303 -0.000000000098 -1216.77550965307 -0.000000000033 -1216.77550965 11 1.210880428816e+03 -7.833326728222e+03 2.906195901145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357344 IEndB= 357344 NGot= 939524096 MDV= 939295283 LenX= 939295283 LenY= 939183286 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.004464 -13.989115 -13.985577 -13.984381 -13.983272 -10.005100 -9.999170 -9.997570 -9.967338 -9.927592 -9.925685 -9.923891 -9.922282 -9.914122 -9.913350 -9.912064 -9.908287 -9.905807 -9.897907 -9.897430 -9.896741 -9.882924 -9.879347 -0.938979 -0.933249 -0.882329 -0.854215 -0.845856 -0.832351 -0.813737 -0.801542 -0.781080 -0.723541 -0.690522 -0.687184 -0.685210 -0.674192 -0.656355 -0.630564 -0.612961 -0.583687 -0.577405 -0.570262 -0.566609 -0.558311 -0.542518 -0.518786 -0.514404 -0.502774 -0.480369 -0.471344 -0.456881 -0.451365 -0.443359 -0.427732 -0.417244 -0.411391 -0.408147 -0.405644 -0.404321 -0.403122 -0.400840 -0.390714 -0.388568 -0.376078 -0.370671 -0.369414 -0.368578 -0.360653 -0.350739 -0.345420 -0.340937 -0.336731 -0.333850 -0.325749 -0.321861 -0.319666 -0.318464 -0.310698 -0.310153 -0.305791 -0.304045 -0.303668 -0.293667 -0.290297 -0.289546 -0.285440 -0.283484 -0.281540 -0.273515 -0.211418 -0.205938 -0.201108 -0.199734 -0.188710 -0.177785 -0.176035 -0.155208 -0.051996 -0.029880 0.003920 0.067269 0.075640 0.081541 0.086536 0.091436 0.093222 0.096165 0.101513 0.102813 0.104888 0.106043 0.108598 0.112077 0.115002 0.117319 0.120941 0.121862 0.127077 0.133843 0.136967 0.142869 0.143952 0.147785 0.156198 0.158716 0.159885 0.165332 0.167397 0.169119 0.169968 0.171927 0.173437 0.175156 0.180371 0.180591 0.183328 0.186551 0.189501 0.191565 0.195708 0.196871 0.200267 0.205618 0.207244 0.212371 0.213079 0.214190 0.218388 0.220789 0.224332 0.227475 0.231433 0.238471 0.242036 0.250824 0.253915 0.260702 0.265609 0.274591 0.278789 0.285173 0.285578 0.286421 0.291246 0.294489 0.298585 0.303309 0.307983 0.311019 0.318716 0.321803 0.325535 0.330719 0.334181 0.334510 0.341236 0.349051 0.357091 0.360328 0.362419 0.363572 0.367505 0.377190 0.383431 0.386440 0.394325 0.399767 0.404953 0.408276 0.410904 0.413919 0.419102 0.422061 0.423140 0.434748 0.444675 0.448892 0.453966 0.458950 0.469596 0.471279 0.477868 0.488057 0.493689 0.497857 0.502226 0.510993 0.515944 0.519019 0.526424 0.532308 0.537293 0.544176 0.557769 0.563182 0.574196 0.614889 0.635983 0.645678 0.661414 0.666486 0.673348 0.682246 0.697647 0.705520 0.719769 0.727408 0.741776 0.756217 0.768897 0.771270 0.784091 0.806332 0.812338 0.826474 0.835335 0.842419 0.856751 0.860160 0.867938 0.878818 0.885845 0.898043 0.902956 0.911595 0.913327 0.917690 0.927753 0.938912 0.950626 0.959074 0.961027 0.965955 0.981115 0.984583 1.014815 1.020614 1.027701 1.037967 1.046948 1.056749 1.061990 1.072751 1.082928 1.090726 1.099352 1.100904 1.107217 1.116873 1.129662 1.134669 1.144514 1.150088 1.154349 1.165636 1.169921 1.177027 1.185320 1.187799 1.200823 1.210853 1.216960 1.236371 1.246023 1.263286 1.279792 1.287698 1.307751 1.325349 1.345766 1.382834 1.412722 1.428495 1.444088 1.449140 1.462917 1.497662 1.509131 1.525762 1.552083 1.590157 1.730547 22.420945 22.433206 22.462818 22.472982 22.495429 22.523965 22.536091 22.558483 22.577587 22.589845 22.606504 22.622498 22.634971 22.659884 22.660617 22.664135 22.670078 22.691252 31.453974 31.497275 31.518928 31.527596 31.548129 31.553818 31.564196 31.582877 41.588664 29.117792 22.045972 22.045772 22.046902 22.047433 22.045364 22.045415 22.044963 22.049383 15.957491 15.957131 15.959245 15.955518 15.959111 15.957849 15.957955 15.957556 15.956160 15.958797 15.957509 15.957669 15.956922 15.958096 15.958505 15.957889 15.957129 15.957394 1.798858 2.286485 1.877053 1.842892 1.950871 1.984687 1.913379 2.034202 2.100711 1.492095 1.459301 1.442138 1.444133 1.587867 1.569825 1.679885 1.697307 1.600918 1.450846 1.416640 1.585179 1.606675 1.546994 1.415098 1.452790 1.483442 1.309870 1.302372 1.356146 1.432167 1.542602 1.144670 1.323487 1.130172 1.230612 1.186115 1.165644 1.224185 1.281530 1.178759 1.196065 1.196354 1.112714 1.247764 1.266498 1.354224 1.312272 1.436190 1.427621 1.192288 1.482093 1.263540 1.291748 1.314168 1.350341 1.420614 1.143625 1.499910 1.226838 1.322159 1.338144 1.268057 1.497480 1.343051 1.337238 1.429561 1.524079 1.768515 1.976289 2.123578 1.953496 1.817276 1.919763 2.101053 1.730087 1.882547 1.983881 2.225274 1.412115 2.108773 1.112064 1.085926 1.480534 1.258332 1.586877 1.164252 1.160194 1.268424 1.221337 1.305315 1.256447 1.338663 1.384554 1.149663 1.134872 1.462898 1.176294 1.348507 1.298455 1.515088 1.006200 1.411471 1.429233 1.144617 1.227625 1.648964 1.511273 1.237899 1.420447 1.280477 1.516903 1.139147 1.268947 1.264824 1.231944 1.508183 1.403486 1.451727 1.266421 1.264343 1.299869 1.318451 1.269510 1.406719 1.422551 1.332900 1.172411 1.279670 1.472634 1.569104 1.614348 1.622044 1.743763 1.646015 1.581436 1.386253 1.393541 1.386361 1.596133 1.357323 1.489539 1.548476 1.726905 1.724903 1.770761 1.639777 2.074198 1.827156 1.895846 1.755846 1.464361 1.668001 2.022660 1.989311 1.862959 1.961550 1.552616 2.152076 1.812924 1.892256 1.596065 1.809042 1.746859 2.446609 2.027217 2.344345 2.213426 2.358515 2.111177 2.001715 2.103484 2.520358 2.151483 2.802614 2.642322 2.151186 2.528020 2.127885 2.056626 2.415292 2.380135 2.159739 2.171461 2.402012 2.154943 2.769679 2.239597 2.694159 2.228493 2.352680 2.161430 2.477870 3.184451 2.050601 2.143092 1.936619 1.995532 2.198429 2.013861 2.212161 2.212595 2.258744 2.247769 2.316052 2.332497 2.167938 2.162434 2.614636 2.437584 2.413257 2.485267 2.688759 2.448872 2.519435 2.527919 2.733889 2.708393 2.842062 2.914436 2.771941 2.853631 2.747561 2.636532 2.726029 2.945165 3.182405 2.871868 2.966711 2.933783 2.895670 2.960735 2.788744 2.863492 2.894008 2.725986 2.848381 2.866446 2.732220 2.950364 2.636520 2.727000 2.619005 2.646973 2.602480 2.616086 2.643574 2.648635 2.697776 2.753501 2.737170 2.715919 2.636248 2.661245 2.731621 2.723688 2.745418 2.781658 2.786980 2.825915 2.766632 2.774534 2.737775 2.895920 2.745809 3.029866 2.928526 2.860170 3.138964 3.333707 3.382178 2.865146 3.476538 3.247016 3.781855 3.732116 4.083523 4.122791 3.478201 4.049751 5.119389 57.394732 57.395225 57.400075 57.408883 57.413676 57.408039 57.408059 57.407692 57.412555 57.413201 57.396643 57.378012 57.378049 57.369219 57.384471 57.387560 57.388375 57.390391 80.072603 80.074756 80.071826 80.073600 80.072274 80.073475 80.070977 80.069754 105.844456 1.210880428816D+03 PT13116.100S 2017-11-20T11:33:20.000+01:00 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13240 0.85929 0.96365 0.84332 1.23020 1.12652 1.06865 0.42638 0.38475 0.23381 1.15952 0.83074 0.83958 0.77807 0.92442 1.12440 0.92440 0.11933 0.30687 0.08134 1.15937 0.83086 0.82944 0.75271 0.98437 1.08261 0.95443 0.18585 0.28360 0.08881 1.15926 0.83098 0.82537 0.73833 0.98744 1.09076 0.97382 0.13301 0.26353 0.09792 1.15924 0.83104 0.81846 0.72998 1.01379 1.06889 0.97533 0.20546 0.26961 0.10323 1.15970 0.83035 0.88129 0.73655 0.89883 0.94434 1.10125 -0.00138 0.22145 0.32242 1.15967 0.83043 0.87596 0.73350 1.04148 0.93286 0.97396 0.26441 0.20376 0.11503 1.15972 0.83037 0.88090 0.74086 1.00990 0.98700 0.94436 0.22099 0.33113 0.01372 1.15909 0.83130 0.82699 0.72195 1.04893 1.11417 0.98939 0.24961 0.39953 0.23192 1.17434 0.81419 0.73243 0.62922 0.86970 0.92390 0.83453 0.12391 0.16846 0.12043 1.17433 0.81414 0.73157 0.63144 0.88220 0.88630 0.86435 0.10259 0.13085 0.13456 1.17433 0.81416 0.73152 0.64664 0.87982 0.89443 0.85090 0.12620 0.15659 0.13689 1.17433 0.81411 0.72923 0.66264 0.86304 0.92612 0.83749 0.10990 0.19028 0.12016 1.17428 0.81428 0.72372 0.61416 0.88153 0.91651 0.86644 0.12655 0.20338 0.07938 1.17427 0.81426 0.72522 0.60667 0.86247 0.90507 0.90076 0.05750 0.18174 0.16040 1.17427 0.81426 0.72523 0.60648 0.89508 0.90159 0.87125 0.14492 0.17929 0.07607 1.17432 0.81422 0.73083 0.64828 0.95829 0.91521 0.75718 0.16157 0.16758 0.08561 1.17432 0.81421 0.73083 0.64626 0.77521 0.92708 0.92859 0.06710 0.17662 0.16832 1.17431 0.81409 0.72983 0.70392 0.82861 0.89794 0.91934 0.05329 0.16263 0.14951 1.17444 0.81424 0.78788 0.18244 0.84300 0.80341 0.86049 0.07829 0.13438 0.04280 1.17444 0.81428 0.78102 0.26918 0.85708 0.80523 0.85940 0.08635 0.10250 0.13972 1.17452 0.81398 0.78858 0.32542 0.87224 0.77370 0.86353 0.01165 0.18568 0.09183 1.17434 0.81426 0.73364 0.62856 0.93498 0.87933 0.81005 0.15419 0.09041 0.11340 1.17433 0.81426 0.73141 0.63474 0.84023 0.83842 0.94744 0.11370 0.07226 0.18277 1.17448 0.81429 0.78464 0.23657 0.85821 0.80357 0.84860 0.25163 0.18857 0.03752 1.17421 0.81436 0.72719 0.67170 0.91839 0.88105 0.92773 0.20671 0.14473 0.21546 1.17423 0.81435 0.72896 0.66007 0.92974 0.87913 0.91063 0.23899 0.13686 0.19428 0.51374 0.27386 0.50947 0.25057 0.50624 0.23991 0.51309 0.29283 0.50667 0.26045 0.51078 0.27029 0.50902 0.26297 0.51488 0.29710 0.51418 0.29275 0.51549 0.26582 0.51367 0.28280 0.51182 0.26642 0.51199 0.26710 0.51379 0.28418 0.51252 0.27992 0.50289 0.23207 0.51234 0.27911 0.50437 0.23829 0.50656 0.26960 0.50987 0.28880 0.51501 0.28473 0.51332 0.27981 0.50003 0.23369 0.51471 0.28286 0.51352 0.27215 0.50877 0.23505 0.51388 0.26899 0.51343 0.27132 0.51164 0.25454 0.51631 0.27728 0.49479 0.18249 0.49432 0.18068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268970 -0.088657 -0.152052 -0.100421 -0.175042 -0.094806 -0.131052 -0.118936 -0.572894 -0.391095 -0.352338 -0.411476 -0.427292 -0.400224 -0.388384 -0.388465 -0.413077 -0.408536 -0.433467 0.278616 0.110801 0.098872 -0.333146 -0.349558 0.001930 -0.681537 -0.667244 0.212404 0.239964 0.253856 0.194075 0.232873 0.218928 0.228010 0.188023 0.193068 0.218694 0.203537 0.221763 0.220912 0.202024 0.207559 0.265038 0.208545 0.257336 0.223840 0.201332 0.200265 0.206866 0.266276 0.202430 0.214328 0.256180 0.217135 0.215246 0.233811 0.206411 0.322722 0.325003 0.00000 -13.98911 -13.98558 -13.98438 -13.98327 -10.00510 -9.99917 -9.99757 -9.96734 -9.92759 -9.92568 -9.92389 -9.92228 -9.91412 -9.91335 -9.91206 -9.90829 -9.90581 -9.89791 -9.89743 -9.89674 -9.88292 -9.87935 -0.93898 -0.93325 -0.88233 -0.85421 -0.84586 -0.83235 -0.81374 -0.80154 -0.78108 -0.72354 -0.69052 -0.68718 -0.68521 -0.67419 -0.65635 -0.63056 -0.61296 -0.58369 -0.57741 -0.57026 -0.56661 -0.55831 -0.54252 -0.51879 -0.51440 -0.50277 -0.48037 -0.47134 -0.45688 -0.45136 -0.44336 -0.42773 -0.41724 -0.41139 -0.40815 -0.40564 -0.40432 -0.40312 -0.40084 -0.39071 -0.38857 -0.37608 -0.37067 -0.36941 -0.36858 -0.36065 -0.35074 -0.34542 -0.34094 -0.33673 -0.33385 -0.32575 -0.32186 -0.31967 -0.31846 -0.31070 -0.31015 -0.30579 -0.30405 -0.30367 -0.29367 -0.29030 -0.28955 -0.28544 -0.28348 -0.28154 -0.27351 -0.21142 -0.20594 -0.20111 -0.19973 -0.18871 -0.17779 -0.17603 -0.15521 -0.05200 -0.02988 0.00392 0.06727 0.07564 0.08154 0.08654 0.09144 0.09322 0.09616 0.10151 0.10281 0.10489 0.10604 0.10860 0.11208 0.11500 0.11732 0.12094 0.12186 0.12708 0.13384 0.13697 0.14287 0.14395 0.14778 0.15620 0.15872 0.15989 0.16533 0.16740 0.16912 0.16997 0.17193 0.17344 0.17516 0.18037 0.18059 0.18333 0.18655 0.18950 0.19157 0.19571 0.19687 0.20027 0.20562 0.20724 0.21237 0.21308 0.21419 0.21839 0.22079 0.22433 0.22748 0.23143 0.23847 0.24204 0.25082 0.25391 0.26070 0.26561 0.27459 0.27879 0.28517 0.28558 0.28642 0.29125 0.29449 0.29858 0.30331 0.30798 0.31102 0.31872 0.32180 0.32554 0.33072 0.33418 0.33451 0.34124 0.34905 0.35709 0.36033 0.36242 0.36357 0.36750 0.37719 0.38343 0.38644 0.39432 0.39977 0.40495 0.40828 0.41090 0.41392 0.41910 0.42206 0.42314 0.43475 0.44467 0.44889 0.45397 0.45895 0.46960 0.47128 0.47787 0.48806 0.49369 0.49786 0.50223 0.51099 0.51594 0.51902 0.52642 0.53231 0.53729 0.54418 0.55777 0.56318 0.57420 0.61489 0.63598 0.64568 0.66141 0.66649 0.67335 0.68225 0.69765 0.70552 0.71977 0.72741 0.74178 0.75622 0.76890 0.77127 0.78409 0.80633 0.81234 0.82647 0.83533 0.84242 0.85675 0.86016 0.86794 0.87882 0.88584 0.89804 0.90296 0.91160 0.91333 0.91769 0.92775 0.93891 0.95063 0.95907 0.96103 0.96596 0.98111 0.98458 1.01482 1.02061 1.02770 1.03797 1.04695 1.05675 1.06199 1.07275 1.08293 1.09073 1.09935 1.10090 1.10722 1.11687 1.12966 1.13467 1.14451 1.15009 1.15435 1.16564 1.16992 1.17703 1.18532 1.18780 1.20082 1.21085 1.21696 1.23637 1.24602 1.26329 1.27979 1.28770 1.30775 1.32535 1.34577 1.38283 1.41272 1.42850 1.44409 1.44914 1.46292 1.49766 1.50913 1.52576 1.55208 1.59016 1.73055 22.42095 22.43321 22.46282 22.47298 22.49543 22.52397 22.53609 22.55848 22.57759 22.58984 22.60650 22.62250 22.63497 22.65988 22.66062 22.66413 22.67008 22.69125 31.45397 31.49727 31.51893 31.52760 31.54813 31.55382 31.56420 31.58288 41.58866 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 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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-0.087817 -0.148452 -0.118137 -0.181503 -0.111016 -0.136237 -0.125187 -0.587407 -0.368323 -0.355078 -0.385216 -0.425038 -0.402817 -0.376365 -0.377128 -0.399231 -0.394987 -0.428598 0.255083 0.129774 0.093603 -0.366926 -0.332470 0.010355 -0.661559 -0.658983 0.211337 0.210533 0.258215 0.177287 0.238975 0.214828 0.217279 0.228774 0.190087 0.220397 0.201519 0.209488 0.209572 0.200013 0.202709 0.276164 0.203084 0.268451 0.223030 0.195394 0.250935 0.207071 0.266849 0.195961 0.211526 0.234404 0.215487 0.212398 0.225183 0.203652 0.327706 0.331721 0.00000 1.49430994e+00 -3.94745645e-01 1.56661243e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7982 -1.0033 3.9819 5.5936 -148.0976 -157.1519 -152.5395 -3.5315 -16.5763 6.8265 4.4987 -4.5556 0.0568 -3.5315 -16.5763 6.8265 168.8459 115.4674 -4.5076 28.6433 -14.6229 93.6375 62.6380 57.2571 -12.5996 15.2269 -19387.7148 -1834.5671 -1827.1305 823.2766 -97.5383 1068.4627 -296.3266 627.9836 -189.9851 -3564.1498 -3730.0375 -590.0881 -37.4790 199.4539 469.1571 0 -1216.7755097 6.679E-9 1.669E-5 3.3447027,-3.386969,0.0422663,-2.6256207,-12.3241071,5.0753126 C01 [X(C18H32N8O1)] 1.4943099 -0.3947456 1.5666124 @ 0.000000474 0.000008352 0.000010075 0.000014866 0.000014066 0.000018190 -0.000024597 0.000039305 0.000049588 -0.000018914 -0.000021774 0.000013360 0.000024388 -0.000025470 0.000019849 0.000036749 0.000018015 -0.000011059 -0.000010260 -0.000010353 0.000000182 0.000030575 0.000005057 0.000015560 -0.000015125 -0.000035491 -0.000001206 -0.000006401 0.000004732 -0.000013128 -0.000010345 0.000005454 0.000035848 0.000020747 0.000029666 -0.000008325 -0.000004875 -0.000014693 -0.000057882 0.000025541 -0.000009068 -0.000008010 -0.000013341 0.000003687 0.000014717 -0.000010504 0.000001910 0.000013302 0.000010464 0.000012091 -0.000028990 0.000016475 0.000008990 0.000009511 0.000028682 0.000010388 -0.000009006 -0.000007553 -0.000021688 -0.000046490 -0.000012687 0.000032521 0.000008390 -0.000066986 -0.000078352 0.000043618 -0.000000349 0.000019850 -0.000005673 -0.000035322 0.000008154 -0.000029560 0.000001553 0.000028400 -0.000015851 0.000006960 0.000000801 -0.000027288 0.000004196 -0.000003525 0.000005138 0.000005695 0.000005388 -0.000000421 0.000009049 0.000000459 0.000003072 0.000006048 -0.000009582 -0.000011987 -0.000002981 -0.000000054 -0.000006627 0.000004539 0.000000979 -0.000000791 -0.000001422 0.000000855 -0.000005520 0.000003943 -0.000003917 0.000006575 -0.000001994 -0.000008595 0.000006010 -0.000003047 0.000008146 0.000002866 -0.000002985 0.000008591 0.000008482 0.000001264 0.000011990 -0.000000587 0.000005153 0.000009757 0.000003770 0.000002771 0.000003218 0.000006339 0.000000245 0.000001555 0.000008211 0.000002493 0.000011358 0.000000437 0.000002500 0.000000900 0.000004516 -0.000002479 0.000001686 -0.000000215 -0.000002025 -0.000009828 0.000002204 0.000000276 0.000005985 0.000006698 -0.000004663 0.000005946 -0.000005813 -0.000008423 -0.000016692 -0.000017539 0.000000958 -0.000016919 -0.000012797 0.000013627 -0.000010441 0.000007966 0.000011920 -0.000010003 -0.000003628 -0.000002673 -0.000001476 -0.000002798 0.000003755 0.000005942 -0.000007784 -0.000015396 -0.000012329 -0.000013627 -0.000005200 -0.000001818 -0.000000946 0.000003633 -0.000001292 0.000002518 -0.000007268 -0.000007054 0.000001904 0.000001414 -0.000004482 0.000013635 -0.000003134 0.000000702 0.000011014 344.24559999999974 AuxInfo=1/0/N:26,27,23,24,14,15,16,17,18,10,11,12,13,19,22,25,21,20,9,8,6,7,2,5,4,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:15.3,16.3,17.3,18.3,20.2,21.2,22.2,27.1/rA:59O1NNNNN2N2N2NCCCCCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s3s10;s3s11;;s14;s14;s4s15;s4s16;s2;s1s3s5;s4s6s7;s6s8s19;s5;s5;s7s8s9;s23;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210925 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C18H32N8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.24559999999974 0 1 AuxInfo=1/0/N:26,27,23,24,14,15,16,17,18,10,11,12,13,19,22,25,21,20,9,8,6,7,2,5,4,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:15.3,16.3,17.3,18.3,20.2,21.2,22.2,27.1/rA:59O1NNNNN2N2N2NCCCCCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s3s10;s3s11;;s14;s14;s4s15;s4s16;s2;s1s3s5;s4s6s7;s6s8s19;s5;s5;s7s8s9;s23;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18273.inp" -scrdir="/scratch/" chk=000210925-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 000210925 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000064 0.058583 0.022505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.796099e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.4748401250 334 776 334 102 102 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 59 59 59 1.00e+00 60 F C18H32N8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.24559999999974 AuxInfo=1/0/N:26,27,23,24,14,15,16,17,18,10,11,12,13,19,22,25,21,20,9,8,6,7,2,5,4,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:15.3,16.3,17.3,18.3,20.2,21.2,22.2,27.1/rA:59O1NNNNN2N2N2NCCCCCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s3s10;s3s11;;s14;s14;s4s15;s4s16;s2;s1s3s5;s4s6s7;s6s8s19;s5;s5;s7s8s9;s23;s24;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347595 0.0623362 0.0590034 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= 25651 NPrTT= 128934 LenC2= 19200 LenP2D= 57350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.00D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 306 307 308 309 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1216.23372812911 -1216.41613872666 -0.182410597542 -1216.57929421478 -0.163155488121 -1213.04673539630 3.532558818481 -1216.17967496542 -3.132939569121 -1216.74008521960 -0.560410254182 -1216.77052220959 -0.030436989987 -1216.77421096254 -0.003688752957 -1216.77555861940 -0.001347656856 -1216.77562928550 -0.000070666101 -1216.77563688165 -0.000007596145 -1216.77552630215 0.000110579499 -1216.77553051963 -0.000004217482 -1216.77552801308 0.000002506548 -1216.77553211294 -0.000004099858 -1216.77553226683 -0.000000153887 -1216.77553226991 -0.000000003082 -1216.77553227016 -0.000000000252 -1216.77553227020 -0.000000000039 -1216.77553227024 -0.000000000036 -1216.77553227 20 1.210880297743e+03 -7.833326099075e+03 2.906195428936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357904 IEndB= 357904 NGot= 939524096 MDV= 939294723 LenX= 939294723 LenY= 939182726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523168 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 3.93D+02 9.32D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.42D+02 2.24D+00. 177 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 2.46D-01 4.82D-02. 177 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.29D-04 6.99D-04. 90 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.53D-08 8.32D-06. 8 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.40D-12 7.38D-08. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 7.39D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 808 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.396 -26.027 255.682 20.837 5.385 196.960 476.269 -51.082 477.000 64.171 21.700 348.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10189.500S 2017-11-20T12:16:04.000+01:00 -18.70687 -14.02792 -14.01835 -14.00561 -14.00448 -13.98911 -13.98558 -13.98438 -13.98328 -10.00510 -9.99918 -9.99759 -9.96734 -9.92759 -9.92570 -9.92390 -9.92228 -9.91413 -9.91335 -9.91205 -9.90828 -9.90581 -9.89791 -9.89743 -9.89675 -9.88293 -9.87934 -0.93899 -0.93325 -0.88234 -0.85421 -0.84586 -0.83236 -0.81374 -0.80154 -0.78108 -0.72354 -0.69053 -0.68718 -0.68521 -0.67419 -0.65635 -0.63057 -0.61296 -0.58369 -0.57740 -0.57027 -0.56661 -0.55831 -0.54252 -0.51879 -0.51440 -0.50278 -0.48037 -0.47134 -0.45688 -0.45137 -0.44336 -0.42773 -0.41725 -0.41139 -0.40815 -0.40565 -0.40432 -0.40312 -0.40084 -0.39072 -0.38857 -0.37608 -0.37067 -0.36942 -0.36858 -0.36065 -0.35074 -0.34542 -0.34094 -0.33673 -0.33385 -0.32575 -0.32186 -0.31967 -0.31846 -0.31070 -0.31016 -0.30579 -0.30405 -0.30367 -0.29367 -0.29030 -0.28955 -0.28544 -0.28349 -0.28154 -0.27352 -0.21142 -0.20594 -0.20111 -0.19973 -0.18871 -0.17779 -0.17605 -0.15521 -0.05199 -0.02988 0.00391 0.06727 0.07564 0.08153 0.08655 0.09143 0.09322 0.09616 0.10151 0.10281 0.10488 0.10604 0.10859 0.11208 0.11499 0.11732 0.12094 0.12186 0.12708 0.13384 0.13697 0.14287 0.14395 0.14780 0.15618 0.15871 0.15988 0.16530 0.16739 0.16911 0.16997 0.17192 0.17343 0.17515 0.18036 0.18059 0.18333 0.18654 0.18950 0.19157 0.19570 0.19687 0.20026 0.20561 0.20724 0.21236 0.21308 0.21419 0.21839 0.22079 0.22431 0.22755 0.23143 0.23851 0.24202 0.25082 0.25389 0.26068 0.26560 0.27456 0.27878 0.28516 0.28558 0.28642 0.29125 0.29450 0.29857 0.30330 0.30800 0.31101 0.31869 0.32180 0.32555 0.33074 0.33418 0.33449 0.34124 0.34906 0.35710 0.36033 0.36242 0.36359 0.36750 0.37719 0.38344 0.38649 0.39432 0.39978 0.40492 0.40827 0.41090 0.41392 0.41907 0.42207 0.42314 0.43473 0.44467 0.44889 0.45396 0.45895 0.46959 0.47128 0.47786 0.48801 0.49370 0.49787 0.50221 0.51097 0.51593 0.51904 0.52641 0.53232 0.53730 0.54416 0.55776 0.56318 0.57416 0.61491 0.63595 0.64569 0.66142 0.66647 0.67330 0.68223 0.69765 0.70552 0.71979 0.72740 0.74178 0.75621 0.76889 0.77126 0.78410 0.80635 0.81231 0.82647 0.83531 0.84241 0.85676 0.86015 0.86795 0.87881 0.88584 0.89804 0.90295 0.91161 0.91334 0.91770 0.92776 0.93891 0.95063 0.95909 0.96103 0.96595 0.98112 0.98459 1.01481 1.02061 1.02770 1.03794 1.04694 1.05675 1.06198 1.07275 1.08293 1.09072 1.09934 1.10089 1.10721 1.11688 1.12965 1.13467 1.14451 1.15009 1.15435 1.16562 1.16992 1.17702 1.18531 1.18780 1.20083 1.21086 1.21696 1.23637 1.24602 1.26328 1.27978 1.28770 1.30776 1.32535 1.34576 1.38287 1.41273 1.42848 1.44408 1.44913 1.46291 1.49763 1.50912 1.52574 1.55208 1.59017 1.73053 22.42093 22.43320 22.46282 22.47298 22.49543 22.52396 22.53609 22.55849 22.57758 22.58985 22.60650 22.62250 22.63497 22.65988 22.66062 22.66413 22.67007 22.69125 31.45397 31.49727 31.51892 31.52758 31.54812 31.55381 31.56419 31.58287 41.58866 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O N N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300246 -0.087718 -0.148264 -0.118047 -0.181613 -0.111061 -0.136291 -0.125322 -0.587417 -0.368613 -0.354772 -0.384991 -0.425398 -0.402538 -0.376629 -0.377052 -0.399066 -0.395110 -0.428923 0.254810 0.129652 0.093826 -0.366743 -0.332246 0.010363 -0.661526 -0.658935 0.211386 0.210566 0.258191 0.177286 0.238954 0.214765 0.217358 0.228792 0.189996 0.220355 0.201554 0.209539 0.209533 0.199992 0.202683 0.276168 0.203129 0.268490 0.223106 0.195457 0.250893 0.207017 0.266777 0.195886 0.211524 0.234402 0.215480 0.212381 0.225162 0.203616 0.327707 0.331722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N N N N N N C C C C C C C C C C C C C C C C C C -0.300246 -0.087718 -0.148264 -0.118047 -0.181613 -0.111061 -0.136291 -0.125322 0.072013 0.053339 0.080704 0.068728 0.020752 0.007813 0.034464 0.032473 0.079786 0.076508 -0.010359 0.254810 0.129652 0.093826 0.091168 0.130417 0.010363 -0.000120 -0.017776 0.00000 1.43595733e+00 1.26903368e+00 1.08252845e+00 3.43396057e+02 -2.60272050e+01 2.55682447e+02 2.08372607e+01 5.38528321e+00 1.96959631e+02 -8.7831 -0.0008 -0.0001 0.0006 0.4627 5.1235 11.6853 17.4034 22.2806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0238 17.2240 22.1570 29.1890 40.8065 45.2417 52.2134 58.0077 74.6411 85.6302 112.5390 128.6323 143.6742 155.0464 165.1288 194.0130 197.3639 205.0082 217.2776 236.8737 243.5251 258.6788 266.4149 288.5427 312.6903 317.2839 341.3511 350.2000 360.8465 381.5244 390.3897 397.8027 418.8089 437.3672 461.1862 475.0250 484.3961 489.1922 511.6285 535.1261 548.1259 563.8760 575.1191 577.7393 601.8296 630.0915 682.6112 703.3772 713.9809 721.3359 771.4727 776.9260 781.7503 803.6774 803.8772 818.4516 836.1567 843.3654 847.6434 853.1740 897.9409 901.4520 918.8951 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