Gaussian 09 GINC-KIMIK2068 CBGUSER 000278271 EM64L-G09RevD.01 25-Mar-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 346.27299999999974 0 1 AuxInfo=1/0/N:27,24,28,25,26,20,21,22,23,17,18,9,7,6,15,13,19,11,8,12,4,16,5,10,14,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:53OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s1;s22;s23;s2;s25s26;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18120.inp" -scrdir="/scratch/" chk=000278271.chk nprocshared=4 mem=3GB #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 000278271 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 14 24 16 27 4 7 13 5 6 29 8 10 11 30 31 9 32 33 9 15 34 35 12 14 12 17 18 19 36 37 16 16 38 20 39 21 40 22 23 21 41 42 25 43 26 44 45 46 47 28 48 28 49 50 51 52 53 1.3963 1.4565 1.3723 1.4507 1.5053 1.4992 1.5033 1.519 1.5493 1.1267 1.4042 1.4138 1.5007 1.1076 1.1119 1.5336 1.1134 1.1114 1.5005 1.3979 1.1148 1.1078 1.4778 1.4086 1.4166 1.398 1.4016 1.5105 1.119 1.1128 1.4141 1.4034 1.0883 1.3991 1.0878 1.3983 1.0949 1.4033 1.4026 1.3965 1.0886 1.088 1.3964 1.0915 1.3982 1.0876 1.0928 1.0944 1.0946 1.3993 1.0886 1.3979 1.0885 1.0929 1.0959 1.0954 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 30 3 3 3 9 9 32 5 5 9 7 7 7 8 8 34 5 5 12 6 6 12 10 10 11 3 3 3 19 19 36 1 1 10 8 8 16 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 25 19 19 26 1 1 1 45 45 46 22 22 28 23 23 28 2 2 2 50 50 51 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 24 27 7 13 13 5 6 29 6 29 29 8 10 10 11 30 31 30 31 31 9 32 33 32 33 33 9 15 15 8 34 35 34 35 35 12 14 14 12 17 17 11 18 18 19 36 37 36 37 37 10 16 16 16 38 38 14 15 15 20 39 39 21 40 40 22 23 23 21 41 41 20 42 42 25 43 43 26 44 44 45 46 47 46 47 47 28 48 48 28 49 49 50 51 52 51 52 52 26 53 53 112.8537 118.7767 110.7945 110.6166 110.2094 112.5686 108.9537 111.1111 108.2134 107.1488 108.7352 121.8393 117.6231 120.5375 108.7715 110.61 109.6406 111.9706 110.4503 105.3574 108.8462 108.279 112.9452 109.5395 110.1665 106.9969 120.4658 120.3307 119.177 112.2472 109.3599 109.6526 108.008 111.3176 106.0362 118.6564 118.8452 122.4744 118.729 121.1435 120.1084 118.6154 122.356 119.0209 110.6541 108.1153 112.7133 108.0468 110.9187 106.1453 121.2113 118.5012 120.239 119.7482 121.444 118.8047 127.6634 112.2012 120.1326 120.0869 120.1426 119.7685 120.5106 119.4739 120.0151 120.525 119.7628 119.6917 120.0639 119.8134 120.1193 120.1094 119.7578 120.1327 120.065 119.3667 120.5634 119.9921 120.3692 119.6386 110.0062 102.2512 110.1329 111.8004 111.085 111.2348 120.1987 119.8533 119.948 120.2389 119.7888 119.9722 109.2284 101.7683 111.0251 111.8385 110.7975 111.8435 119.8129 120.0733 120.1138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 14 14 14 27 27 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 29 29 3 3 3 5 5 5 29 29 29 4 4 10 10 4 4 8 8 4 4 30 30 31 31 3 3 3 32 32 32 33 33 33 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 36 36 37 37 1 1 10 10 8 8 38 38 11 11 39 39 12 12 40 40 13 13 23 23 13 13 22 22 17 17 41 41 19 19 43 43 19 19 44 44 22 22 48 48 23 23 49 49 1 1 1 1 1 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 14 14 24 24 24 16 16 27 27 27 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 10 16 45 46 47 14 15 50 51 52 5 6 29 5 6 29 9 32 33 9 32 33 19 36 37 19 36 37 8 10 8 10 8 10 11 30 31 11 30 31 11 30 31 9 15 9 15 12 14 12 14 12 17 12 17 12 17 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 16 38 16 38 11 18 11 18 1 16 1 16 10 18 10 18 20 39 20 39 21 40 21 40 22 23 22 23 22 23 2 15 2 15 2 14 2 14 21 41 21 41 20 42 20 42 25 43 25 43 26 44 26 44 18 42 18 42 28 48 28 48 28 49 28 49 26 53 26 53 25 53 25 53 -80.4561 102.0709 -60.9415 -179.8554 61.8272 11.4044 -169.2104 -77.8898 163.7447 44.585 46.9018 166.9424 -73.2799 169.4272 -70.5321 49.2455 -65.8367 175.1556 56.8521 171.4013 52.3936 -65.9098 167.7603 49.6183 -67.3895 -69.3734 172.4845 55.4768 -16.4256 163.4861 -136.893 43.0187 106.0162 -74.0721 177.7051 54.3391 -61.4234 -59.598 177.036 61.2735 56.4659 -66.9001 177.3374 4.6983 -177.1909 -175.2108 2.8999 -1.3865 -179.6459 178.5264 0.2669 37.6828 -140.7263 160.231 -18.1781 -82.6896 98.9013 52.4189 -67.4331 176.6929 170.635 50.783 -65.091 -71.9276 168.2204 52.3465 -22.7438 97.8923 -146.089 159.1238 -80.2401 35.7786 -2.647 177.9969 175.4879 -3.8681 -24.492 154.4905 153.7007 -27.3167 178.9221 -3.6484 0.7326 178.1621 4.3049 -174.7122 -177.2691 3.7138 176.4132 -3.0678 -1.9742 178.5449 178.1497 -1.6266 -2.8717 177.352 -44.6699 136.9829 73.5139 -104.8333 -170.5326 11.1202 0.7653 -178.5765 -176.7331 3.9251 179.8164 -0.7463 -0.8105 178.6267 -0.6521 -179.9784 178.8308 -0.4955 0.2842 -179.7925 -179.9407 -0.0174 -178.3041 2.4874 0.0443 -179.1642 178.1313 -1.8097 -0.2298 179.8292 1.5081 -178.4149 -179.1676 0.9094 0.17 -179.8672 179.3689 -0.6683 0.2022 -179.8553 -179.8563 0.0862 -0.1983 179.8373 179.839 -0.1255 0.0119 179.9763 -179.9305 0.0339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 318 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19854 LenP2D= 61092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.11D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00350 0.00567 0.00654 0.00732 0.00785 0.00820 0.00945 0.01008 0.01238 0.01375 0.01475 0.01501 0.01575 0.01741 0.01853 0.01880 0.01981 0.02022 0.02065 0.02079 0.02085 0.02095 0.02104 0.02105 0.02107 0.02111 0.02112 0.02115 0.02120 0.02121 0.02124 0.02139 0.02157 0.02514 0.02979 0.03252 0.03906 0.04380 0.04479 0.04941 0.05223 0.05499 0.05848 0.06094 0.06308 0.06619 0.08594 0.08797 0.08922 0.09172 0.09222 0.09931 0.10120 0.10145 0.10615 0.10851 0.11341 0.13400 0.14877 0.15710 0.15848 0.15918 0.15971 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16007 0.16011 0.16037 0.16042 0.16163 0.16724 0.16787 0.18447 0.19953 0.21099 0.21934 0.22000 0.22008 0.22579 0.22632 0.22922 0.23469 0.23860 0.24172 0.24456 0.24766 0.24971 0.25097 0.25863 0.26243 0.27192 0.28104 0.28966 0.29472 0.30899 0.31152 0.31358 0.31541 0.31733 0.32074 0.32130 0.32267 0.32395 0.32415 0.32645 0.32828 0.32951 0.33198 0.33706 0.34129 0.34229 0.34276 0.34317 0.34389 0.34510 0.34652 0.34848 0.34972 0.34983 0.35003 0.35041 0.35051 0.35082 0.35086 0.35126 0.36542 0.38047 0.38277 0.39161 0.40482 0.41569 0.41628 0.41687 0.42486 0.44127 0.44242 0.45154 0.45448 0.45538 0.45725 0.45858 0.45918 0.46000 0.46214 0.48040 0.49246 0.50429 0.58738 RFO step: Lambda=-8.15367576D-08. 1 2 3 0.00104034 0.00000107 0.00000000 0.00000071 0.00000008 0.00000008 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 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 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 2.68148 2.80210 2.67591 2.79876 2.81283 2.80592 2.80574 2.89999 2.92709 2.12626 2.67432 2.71455 2.86916 2.08600 2.09530 2.89502 2.08642 2.11713 2.86985 2.67228 2.09354 2.09106 2.82088 2.69372 2.70430 2.66824 2.68864 2.88526 2.08941 2.11623 2.69006 2.65244 2.06973 2.67043 2.07287 2.66667 2.06205 2.67925 2.67694 2.67069 2.07088 2.07087 2.66886 2.07069 2.67201 2.07449 2.08791 2.08050 2.08988 2.67446 2.07170 2.67189 2.07130 2.08682 2.08034 2.09176 2.07106 1.98685 2.00631 1.96481 1.96268 1.93091 1.97513 1.95636 1.91921 1.86753 1.87000 1.87046 2.12452 2.04886 2.10974 1.89684 1.94882 1.88323 1.91663 1.94808 1.87053 1.92011 1.88430 1.94134 1.92331 1.91869 1.87534 2.09927 2.08819 2.09572 1.93922 1.89529 1.92143 1.91326 1.92392 1.86916 2.07277 2.06319 2.14618 2.06940 2.11843 2.09498 2.05874 2.15622 2.06821 1.97388 1.88949 1.94613 1.89279 1.90564 1.85104 2.10757 2.07251 2.10309 2.10387 2.11149 2.06781 2.12170 2.06321 2.09668 2.11064 2.07896 2.09355 2.11022 2.07845 2.09448 2.10545 2.10193 2.07495 2.08244 2.09847 2.10216 2.09943 2.08730 2.09645 2.10372 2.06450 2.11487 2.10683 2.08641 2.08994 1.92662 1.84214 1.92059 1.92895 1.92536 1.91864 2.09920 2.09150 2.09249 2.09579 2.09236 2.09502 1.93469 1.83924 1.92055 1.93081 1.92009 1.91707 2.08584 2.09923 2.09811 -1.91900 1.22917 -1.03399 -3.11867 1.09521 1.13391 -2.06830 -1.02946 -3.11894 1.09845 0.72698 2.84102 -1.36342 2.92233 -1.24680 0.83194 -1.12905 3.05469 1.00125 2.94169 0.84224 -1.21120 2.80787 0.71004 -1.31975 -1.26169 2.92367 0.89387 -0.17874 2.95046 -2.34223 0.78697 1.93962 -1.21437 3.02642 0.90961 -1.14160 -1.08180 3.08457 1.03337 0.91922 -1.19759 3.03439 0.02687 -3.11130 -3.10191 0.04311 -0.04995 3.13937 3.07937 -0.01450 0.69838 -2.41370 2.83481 -0.27726 -1.37649 1.79461 0.93025 -1.17532 3.06664 3.00595 0.90038 -1.14084 -1.21343 2.96419 0.92296 -0.39856 1.69638 -2.53350 2.73960 -1.44866 0.60465 -0.02252 3.11394 3.12249 -0.02423 -0.40660 2.72939 2.68486 -0.46234 3.11370 -0.03458 0.02198 -3.12630 0.05296 -3.08332 -3.11774 0.02916 3.10222 -0.03073 -0.00943 3.14081 3.12214 -0.01089 -0.02508 3.12508 -0.64010 2.54637 1.45585 -1.64087 -2.81781 0.36866 -0.01294 -3.09277 3.13521 0.05538 -3.10826 -0.02638 0.03834 3.12021 -0.01504 -3.14070 3.11784 -0.00783 0.00095 3.13936 3.13391 -0.01087 -3.09128 0.06513 0.00611 -3.12066 3.08749 -0.05542 -0.01000 3.13027 0.01929 -3.11910 -3.13827 0.00653 0.00170 -3.14049 3.12804 -0.01415 0.00607 3.14154 -3.13420 0.00127 -0.00572 3.14122 3.13647 0.00022 0.00187 3.13812 -3.13360 0.00265 -0.00010 -0.00004 0.00004 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00010 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00012 -0.00041 -0.00005 -0.00011 0.00006 0.00001 -0.00010 -0.00005 0.00008 0.00001 0.00006 0.00002 -0.00008 0.00005 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00009 0.00006 0.00006 -0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00002 -0.00008 0.00009 -0.00002 0.00007 0.00009 -0.00012 0.00003 -0.00005 -0.00001 0.00006 -0.00032 0.00025 0.00006 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00005 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0.00040 0.00056 0.00053 -0.00031 -0.00012 -0.00036 -0.00018 0.00012 -0.00007 0.00009 -0.00011 -0.00011 -0.00009 -0.00013 -0.00011 0.00000 0.00000 0.00005 0.00005 0.00000 0.00008 0.00003 0.00011 0.00001 -0.00002 -0.00002 -0.00005 0.00008 0.00008 0.00007 0.00007 -0.00001 0.00000 -0.00009 -0.00008 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00017 -0.00002 0.00013 -0.00007 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00016 -0.00003 -0.00001 -0.00006 -0.00004 0.00010 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 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0.00003 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00005 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00004 -0.00012 -0.00004 0.00010 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00016 0.00006 0.00010 0.00001 0.00001 -0.00002 -0.00219 -0.00219 -0.00005 -0.00008 -0.00004 0.00120 0.00120 0.00089 0.00107 0.00097 -0.00003 0.00004 0.00006 -0.00019 -0.00012 -0.00009 -0.00023 -0.00028 -0.00030 -0.00001 -0.00006 -0.00008 -0.00007 -0.00012 -0.00015 -0.00027 -0.00031 -0.00035 0.00018 0.00019 0.00014 0.00015 0.00005 0.00006 -0.00004 0.00011 -0.00005 -0.00002 0.00012 -0.00004 0.00002 0.00016 0.00000 -0.00010 0.00010 -0.00011 0.00008 -0.00014 -0.00018 -0.00013 -0.00017 -0.00007 -0.00010 -0.00012 -0.00015 -0.00009 -0.00012 0.00029 0.00027 0.00016 0.00027 0.00025 0.00014 0.00039 0.00037 0.00026 -0.00013 -0.00021 -0.00008 -0.00033 -0.00040 -0.00028 0.00009 0.00014 0.00028 0.00033 0.00010 0.00014 0.00014 0.00018 0.00009 0.00009 0.00005 0.00005 0.00002 -0.00003 0.00004 0.00000 0.00006 0.00011 0.00003 0.00008 -0.00007 -0.00008 -0.00002 -0.00004 0.00057 0.00062 0.00053 0.00058 0.00068 0.00073 0.00007 0.00008 0.00007 0.00008 -0.00015 -0.00017 -0.00020 -0.00022 -0.00003 -0.00006 -0.00009 -0.00012 0.00002 0.00000 0.00004 0.00002 0.00007 0.00006 0.00002 0.00001 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 2.68121 2.80207 2.67609 2.79873 2.81290 2.80598 2.80582 2.89996 2.92695 2.12626 2.67430 2.71460 2.86920 2.08602 2.09528 2.89502 2.08641 2.11714 2.86990 2.67230 2.09352 2.09105 2.82082 2.69372 2.70431 2.66823 2.68865 2.88522 2.08938 2.11623 2.69008 2.65232 2.06975 2.67040 2.07289 2.66663 2.06206 2.67925 2.67693 2.67070 2.07086 2.07087 2.66885 2.07069 2.67198 2.07451 2.08789 2.08048 2.08986 2.67444 2.07170 2.67189 2.07130 2.08686 2.08034 2.09176 2.07106 1.98709 2.00575 1.96473 1.96256 1.93092 1.97510 1.95636 1.91913 1.86761 1.86998 1.87052 2.12454 2.04878 2.10979 1.89678 1.94886 1.88328 1.91652 1.94807 1.87062 1.92004 1.88427 1.94130 1.92340 1.91870 1.87539 2.09928 2.08817 2.09574 1.93910 1.89524 1.92149 1.91336 1.92384 1.86925 2.07278 2.06316 2.14620 2.06945 2.11838 2.09499 2.05874 2.15628 2.06816 1.97385 1.88943 1.94607 1.89288 1.90563 1.85113 2.10760 2.07254 2.10302 2.10382 2.11147 2.06788 2.12148 2.06332 2.09680 2.11068 2.07890 2.09358 2.11025 2.07839 2.09451 2.10547 2.10193 2.07494 2.08239 2.09849 2.10220 2.09945 2.08725 2.09648 2.10372 2.06446 2.11491 2.10684 2.08637 2.08997 1.92658 1.84202 1.92054 1.92905 1.92542 1.91868 2.09920 2.09149 2.09250 2.09578 2.09236 2.09502 1.93471 1.83923 1.92054 1.93065 1.92016 1.91717 2.08585 2.09924 2.09809 -1.92119 1.22697 -1.03404 -3.11876 1.09517 1.13511 -2.06711 -1.02857 -3.11787 1.09942 0.72694 2.84107 -1.36336 2.92214 -1.24692 0.83184 -1.12928 3.05441 1.00095 2.94168 0.84218 -1.21128 2.80780 0.70992 -1.31990 -1.26195 2.92335 0.89353 -0.17856 2.95065 -2.34209 0.78713 1.93966 -1.21430 3.02638 0.90971 -1.14165 -1.08183 3.08470 1.03333 0.91924 -1.19742 3.03440 0.02677 -3.11121 -3.10202 0.04319 -0.05009 3.13919 3.07924 -0.01466 0.69831 -2.41380 2.83469 -0.27741 -1.37658 1.79450 0.93054 -1.17504 3.06680 3.00622 0.90063 -1.14071 -1.21304 2.96456 0.92322 -0.39869 1.69617 -2.53358 2.73927 -1.44906 0.60437 -0.02244 3.11408 3.12277 -0.02390 -0.40650 2.72953 2.68500 -0.46215 3.11379 -0.03449 0.02203 -3.12625 0.05298 -3.08335 -3.11770 0.02916 3.10228 -0.03062 -0.00940 3.14089 3.12208 -0.01097 -0.02510 3.12504 -0.63953 2.54699 1.45638 -1.64029 -2.81713 0.36939 -0.01287 -3.09269 3.13527 0.05545 -3.10840 -0.02655 0.03814 3.11999 -0.01507 -3.14076 3.11775 -0.00794 0.00098 3.13936 3.13394 -0.01086 -3.09122 0.06519 0.00613 -3.12065 3.08744 -0.05547 -0.01001 3.13027 0.01930 -3.11907 -3.13823 0.00658 0.00169 -3.14053 3.12804 -0.01418 0.00606 3.14152 -3.13422 0.00124 -0.00573 3.14121 3.13648 0.00024 0.00189 3.13814 -3.13356 0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000012 0.006016 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438841e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 15 15 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 27 27 28 14 24 16 27 4 7 13 5 6 29 8 10 11 30 31 9 32 33 9 15 34 35 12 14 12 17 18 19 36 37 16 16 38 20 39 21 40 22 23 21 41 42 25 43 26 44 45 46 47 28 48 28 49 50 51 52 53 1.419 1.4828 1.416 1.481 1.4885 1.4848 1.4847 1.5346 1.549 1.1252 1.4152 1.4365 1.5183 1.1039 1.1088 1.532 1.1041 1.1203 1.5187 1.4141 1.1079 1.1065 1.4927 1.4255 1.4311 1.412 1.4228 1.5268 1.1057 1.1199 1.4235 1.4036 1.0953 1.4131 1.0969 1.4111 1.0912 1.4178 1.4166 1.4133 1.0959 1.0959 1.4123 1.0958 1.414 1.0978 1.1049 1.101 1.1059 1.4153 1.0963 1.4139 1.0961 1.1043 1.1009 1.1069 1.096 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 16 4 4 7 3 3 3 5 5 6 4 4 8 4 4 4 11 11 30 3 3 3 9 9 32 5 5 9 7 7 7 8 8 34 5 5 12 6 6 12 10 10 11 3 3 3 19 19 36 1 1 10 8 8 16 2 2 14 11 11 20 12 12 21 13 13 22 17 17 21 18 18 20 19 19 25 19 19 26 1 1 1 45 45 46 22 22 28 23 23 28 2 2 2 50 50 51 25 25 26 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 24 27 7 13 13 5 6 29 6 29 29 8 10 10 11 30 31 30 31 31 9 32 33 32 33 33 9 15 15 8 34 35 34 35 35 12 14 14 12 17 17 11 18 18 19 36 37 36 37 37 10 16 16 16 38 38 14 15 15 20 39 39 21 40 40 22 23 23 21 41 41 20 42 42 25 43 43 26 44 44 45 46 47 46 47 47 28 48 48 28 49 49 50 51 52 51 52 52 26 53 53 113.8382 114.9532 112.5752 112.4532 110.6332 113.1664 112.0911 109.9625 107.0018 107.1431 107.1696 121.726 117.3908 120.8793 108.6809 111.6592 107.9012 109.8145 111.6169 107.1737 110.0144 107.9623 111.2309 110.1978 109.9329 107.4492 120.2794 119.6444 120.0759 111.109 108.5923 110.0896 109.6217 110.2325 107.0952 118.7607 118.2124 122.9668 118.568 121.3771 120.0333 117.9574 123.5424 118.4994 113.0952 108.2601 111.505 108.4488 109.1849 106.0567 120.755 118.7458 120.4981 120.543 120.9795 118.4769 121.5644 118.2134 120.1308 120.9308 119.1157 119.9516 120.9067 119.0865 120.0049 120.6335 120.4319 118.8857 119.3148 120.2337 120.4451 120.2884 119.5935 120.1179 120.5342 118.2872 121.173 120.7125 119.5426 119.7449 110.3872 105.5469 110.0415 110.5208 110.3152 109.9299 120.2752 119.8339 119.8909 120.08 119.8832 120.0359 110.8496 105.3807 110.0395 110.6272 110.0133 109.8402 119.5099 120.2768 120.2126 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 24 24 14 14 14 27 27 16 16 16 7 7 7 13 13 13 4 4 4 13 13 13 4 4 4 7 7 7 3 3 6 6 29 29 3 3 3 5 5 5 29 29 29 4 4 10 10 4 4 8 8 4 4 30 30 31 31 3 3 3 32 32 32 33 33 33 5 5 5 15 15 15 5 5 9 9 5 5 14 14 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 3 3 36 36 37 37 1 1 10 10 8 8 38 38 11 11 39 39 12 12 40 40 13 13 23 23 13 13 22 22 17 17 41 41 19 19 43 43 19 19 44 44 22 22 48 48 23 23 49 1 1 1 1 1 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 14 14 24 24 24 16 16 27 27 27 4 4 4 4 4 4 7 7 7 7 7 7 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 12 12 12 12 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 10 16 45 46 47 14 15 50 51 52 5 6 29 5 6 29 9 32 33 9 32 33 19 36 37 19 36 37 8 10 8 10 8 10 11 30 31 11 30 31 11 30 31 9 15 9 15 12 14 12 14 12 17 12 17 12 17 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 16 38 16 38 11 18 11 18 1 16 1 16 10 18 10 18 20 39 20 39 21 40 21 40 22 23 22 23 22 23 2 15 2 15 2 14 2 14 21 41 21 41 20 42 20 42 25 43 25 43 26 44 26 44 18 42 18 42 28 48 28 48 28 49 28 49 26 53 26 53 25 53 25 -109.9503 70.426 -59.2431 -178.6869 62.751 64.9682 -118.5051 -58.9837 -178.7023 62.9366 41.6527 162.7787 -78.1182 167.4374 -71.4366 47.6665 -64.6898 175.0206 57.3671 168.5464 48.2568 -69.3967 160.8793 40.6824 -75.6162 -72.2892 167.5139 51.2152 -10.2411 169.049 -134.2 45.0901 111.1318 -69.5781 173.4008 52.1167 -65.4086 -61.9829 176.733 59.2077 52.6674 -68.6167 173.858 1.5393 -178.2644 -177.7263 2.47 -2.8618 179.8728 176.4347 -0.8307 40.0142 -138.2947 162.4228 -15.8861 -78.8673 102.8238 53.2995 -67.3406 175.7056 172.2283 51.5881 -65.3656 -69.5243 169.8356 52.8818 -22.8356 97.1952 -145.159 156.9673 -83.0019 34.6439 -1.2904 178.4158 178.9054 -1.3883 -23.2967 156.3824 153.831 -26.4899 178.4017 -1.9813 1.2592 -179.1238 3.0344 -176.6613 -178.6333 1.671 177.7442 -1.7605 -0.5402 179.955 178.8856 -0.6239 -1.4369 179.0536 -36.6753 145.8962 83.4138 -94.0147 -161.4487 21.1228 -0.7413 -177.2025 179.634 3.1729 -178.09 -1.5117 2.1965 178.7748 -0.8618 -179.9491 178.6388 -0.4484 0.0547 179.8721 179.5597 -0.6228 -177.1174 3.7315 0.3503 -178.8008 176.9001 -3.1756 -0.5729 179.3514 1.1052 -178.7113 -179.8095 0.374 0.0975 -179.9368 179.2238 -0.8105 0.3477 179.9971 -179.5765 0.0729 -0.3279 179.9784 179.7064 0.0127 0.1071 179.8009 -179.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.27299999999974 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.6071 -0.8007 -0.4745 1.1113 -145.0606 -162.4549 -160.4327 1.5543 6.8512 -0.8850 10.9221 -6.4722 -4.4500 1.5543 6.8512 -0.8850 -63.0467 -66.3728 -33.0700 -24.8059 16.4622 -20.6938 13.6491 -4.0977 -1.9926 -5.1668 -11387.2048 -3919.9211 -700.1918 234.7270 93.2934 360.9412 122.7199 2.4490 92.2782 -2777.4908 -2074.0318 -849.0324 -68.1510 -25.2054 73.1671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:27,24,28,25,26,20,21,22,23,17,18,9,7,6,15,13,19,11,8,12,4,16,5,10,14,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:53OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s1;s22;s23;s2;s25s26;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979247 0.1005763 0.0798023 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= 312 313 314 314 314 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23871 NPrTT= 121941 LenC2= 19721 LenP2D= 60506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 310 310 311 311 311 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.87731073693 -1171.01233046236 -0.135019725431 -1171.20876729161 -0.196436829250 -1170.91716595285 0.291601338756 -1171.22163056967 -0.304464616817 -1171.25317946471 -0.031548895044 -1171.25348817184 -0.000308707127 -1171.25350532866 -0.000017156823 -1171.25350760586 -0.000002277194 -1171.25371658187 -0.000208976011 -1171.25374094311 -0.000024361240 -1171.25373900567 0.000001937434 -1171.25374119797 -0.000002192296 -1171.25374125368 -0.000000055709 -1171.25374125474 -0.000000001064 -1171.25374125477 -0.000000000027 -1171.25374125479 -0.000000000019 -1171.25374125 17 1.166383756022e+03 -7.790677973569e+03 2.920808678617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38854656e-01 -3.15031858e-01 -1.86694599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007794721 -0.002401334 0.004027484 -0.004352036 0.007517224 -0.002405181 -0.002788338 -0.002300044 0.016607392 0.010865233 -0.002088420 -0.009248369 0.005206318 -0.002806883 -0.001229226 0.005562506 0.002589788 -0.002775928 0.006561833 0.001348727 -0.011153467 0.003487424 0.005019479 0.001144000 0.011424111 0.004834790 -0.002714666 0.004399906 -0.003168211 0.001026478 0.006498241 -0.002098150 -0.001175979 0.003277393 0.006745202 -0.000044571 -0.008622175 -0.003454371 -0.011060787 0.004684759 0.009388596 0.006906442 0.002159246 -0.007580556 0.000010556 0.013942718 0.002700473 0.000766084 0.001066860 -0.002984653 -0.000020643 -0.014300570 0.001633188 0.006058740 -0.007208185 -0.003542485 0.008972940 -0.001021440 -0.013164718 -0.001553080 -0.008262771 -0.000449541 0.003396535 -0.006646743 -0.000035513 -0.006087135 0.000392476 -0.000882444 0.002497183 -0.008869908 -0.003091488 0.005834403 0.000629783 0.002306475 -0.009179716 0.009015916 -0.000754059 0.006303657 -0.004006358 0.012020939 0.003247790 0.009687414 0.002043255 -0.003495677 0.002493880 -0.001619267 -0.002078267 -0.005695317 -0.000914196 0.001170645 0.000846726 0.004282746 0.002711897 -0.005004492 -0.002567621 0.000572746 -0.002212032 -0.002880102 0.003832040 0.001540799 -0.001696109 0.003996267 -0.001383169 -0.000629906 0.000458169 0.001370107 0.007710496 0.003436640 -0.000052934 0.001985233 0.002750718 0.000031258 0.003733479 -0.000267269 0.005057599 -0.002732412 -0.000953811 0.001866989 -0.001655711 -0.000541214 -0.001087191 -0.005132900 0.000203753 -0.004630956 -0.001890877 0.001831990 -0.002921748 0.000274201 -0.000153231 -0.001903135 -0.001406907 0.005891054 0.000444411 0.004789461 -0.008494447 -0.004734238 -0.003563467 -0.008208642 0.001753516 -0.005654378 -0.004674490 0.000760720 0.001221940 -0.004978501 0.004412683 0.000018384 0.003003316 -0.008453495 -0.001510398 -0.003491416 -0.008409904 0.001541602 -0.000552863 -0.004362124 -0.000336607 0.001774419 0.005283157 0.001288050 -0.001894761 0.016607392 0.005117073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1171.27034609608 -1171.27035804574 -0.000011949657 -1171.27035785795 0.000000187792 -1171.27035810822 -0.000000250268 -1171.27035812103 -0.000000012817 -1171.27035812285 -0.000000001812 -1171.27035812308 -0.000000000236 -1171.27035812312 -0.000000000035 -1171.27035812308 0.000000000043 -1171.27035812 9 1.165272889766e+03 -7.727773971095e+03 2.890052444380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 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. (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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0.077838 0.085486 0.088837 0.094266 0.099173 0.101560 0.105028 0.112425 0.114726 0.117708 0.126354 0.129834 0.131695 0.134487 0.136167 0.138028 0.140475 0.144422 0.147439 0.149833 0.154410 0.162348 0.166353 0.167972 0.170949 0.172211 0.174250 0.175645 0.182332 0.184828 0.185606 0.190909 0.195987 0.200202 0.205274 0.208556 0.213075 0.219173 0.227594 0.229654 0.234883 0.238034 0.240502 0.247355 0.249000 0.256478 0.257941 0.266194 0.270156 0.275508 0.280040 0.281913 0.288446 0.292203 0.296162 0.299857 0.302524 0.309056 0.313386 0.319843 0.320443 0.325306 0.329635 0.335444 0.337967 0.344512 0.349230 0.350629 0.356480 0.358646 0.364257 0.369501 0.371350 0.372243 0.375642 0.382084 0.388180 0.390000 0.392661 0.396430 0.399970 0.408014 0.411043 0.414596 0.417808 0.420754 0.425503 0.433812 0.435577 0.437165 0.443077 0.445499 0.449705 0.457721 0.464294 0.476775 0.480407 0.492545 0.495423 0.497582 0.506279 0.507017 0.520802 0.522665 0.534427 0.539625 0.554956 0.560861 0.566051 0.576917 0.591616 0.600071 0.609577 0.612183 0.616754 0.618686 0.626056 0.635768 0.642696 0.646347 0.651689 0.664323 0.672295 0.685822 0.686878 0.711868 0.722598 0.732998 0.745324 0.755135 0.771909 0.793113 0.829193 0.834923 0.852668 0.859034 0.872172 0.881183 0.888792 0.894830 0.900880 0.904669 0.913895 0.921080 0.929110 0.935358 0.954779 0.958283 0.960692 0.967980 0.978873 0.991282 0.998281 1.003003 1.008740 1.014451 1.019659 1.034858 1.047897 1.068686 1.079540 1.100452 1.105746 1.117208 1.125734 1.127265 1.136894 1.141616 1.148865 1.154775 1.158030 1.169293 1.184532 1.189180 1.198951 1.212354 1.215965 1.230431 1.252282 1.260535 1.268360 1.296335 1.297564 1.345763 1.350680 1.374910 1.393141 1.417414 1.471807 1.480994 1.502474 1.503481 1.686651 1.745180 1.772308 22.298948 22.348185 22.463515 22.524843 22.537462 22.540205 22.552741 22.561013 22.565292 22.593399 22.621381 22.632356 22.646789 22.652731 22.672886 22.678492 22.693888 22.704088 22.713394 22.731791 22.744045 22.767157 22.783051 22.802493 22.847352 31.589933 41.561198 41.575999 29.117422 29.117518 22.048392 15.954404 15.954849 15.958431 15.958524 15.957802 15.956668 15.952807 15.957527 15.953292 15.952490 15.953605 15.955189 15.953533 15.955942 15.955881 15.956231 15.954975 15.955679 15.954273 15.952626 15.955568 15.955068 15.954402 15.955703 15.953863 2.425268 2.619734 1.661659 1.512510 1.487605 1.530637 1.467654 1.564094 1.582678 1.643983 1.614339 1.616303 1.652685 1.619328 1.598399 1.661327 1.569763 1.557917 1.481908 1.525815 1.461275 1.478879 1.493798 1.509624 1.544608 1.359856 1.092762 1.248597 1.280572 1.382374 1.260081 1.302384 1.269852 1.340680 1.218071 1.228610 1.360080 1.299704 1.294503 1.312531 1.224336 1.236570 1.257965 1.228596 1.217142 1.366612 1.276999 1.212637 1.351158 1.191916 1.255347 1.231894 1.283096 1.173279 1.311491 1.563331 1.455676 1.371136 1.486100 1.545703 1.619788 1.687652 1.625298 1.710860 1.128372 1.290269 1.264650 2.038940 1.686672 1.383766 1.664078 1.443630 1.373846 1.412646 1.501822 1.558484 1.522185 1.986820 1.932994 1.504424 1.509329 1.221407 1.153943 1.462009 1.302016 1.587912 1.273551 1.411834 1.347545 1.250994 1.234889 1.274869 1.171919 1.320525 1.311091 1.237736 1.220292 1.512683 1.314540 1.118023 1.425033 1.210469 1.439688 1.214235 1.285905 1.361200 1.274712 1.321185 1.248868 1.230558 1.447923 1.461600 1.731906 1.508601 1.471679 1.760875 1.535328 1.391896 1.496444 1.544602 1.534048 1.267679 1.420770 1.378201 1.453990 1.365384 1.317742 1.363176 1.435446 1.454002 1.449218 1.381295 1.597632 1.676813 1.380475 1.724404 1.655711 1.801512 1.639162 1.681818 1.919496 1.909482 1.851398 1.763168 1.507797 1.908803 1.706693 1.940145 1.894633 1.749190 1.740886 1.703114 1.816411 1.548885 1.738300 1.941758 2.070405 1.897851 1.795649 1.832638 1.741179 1.860141 1.988488 1.959216 1.747292 1.742554 1.824558 1.990033 1.853371 2.548597 2.162353 1.986959 1.858867 2.254075 1.771120 2.144264 2.010231 2.038571 1.970397 1.978223 1.842956 1.997723 1.856498 1.951142 1.844470 2.048944 2.086197 2.127433 2.205833 1.904894 2.496431 2.443364 2.443948 2.245904 2.372038 3.021258 2.782612 2.707836 2.072867 2.467141 2.302987 2.184776 2.297829 2.328887 2.260950 2.715690 2.464471 2.316767 2.408969 2.346497 2.422485 2.303135 2.449896 2.669913 2.429692 2.526929 2.763969 2.719251 2.955827 2.685403 2.835405 2.886831 2.742616 2.836505 2.817516 2.843269 2.821238 2.707060 2.859461 2.787783 2.881303 2.910281 2.855615 2.883720 2.871078 2.905240 2.809968 2.847386 2.843410 2.781396 2.738759 2.780332 2.729652 2.743124 2.716749 2.758184 2.735390 2.690038 2.631450 2.731872 2.748488 2.739176 2.633287 2.809105 2.851401 2.836344 2.875797 2.860999 3.081348 2.932280 3.057573 2.857814 2.759784 2.818677 3.102797 2.986478 3.004336 2.941610 2.958125 2.981412 2.934401 4.076058 5.417886 5.398080 57.408806 57.408177 57.406848 57.391545 57.397803 57.405862 57.410360 57.407859 57.411310 57.403742 57.406962 57.406693 57.407901 57.397547 57.400066 57.394087 57.392215 57.393504 57.407192 57.394029 57.400678 57.396493 57.381901 57.382812 57.392230 80.070989 105.841821 105.840407 1.165272889766D+03 PT18916.100S 2018-03-25T17:01:02.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85945 0.93387 0.92212 1.06535 1.31979 1.06908 0.28723 0.43204 0.29300 1.13227 0.85940 0.94288 0.88812 0.99505 1.14812 1.31157 0.14698 0.35388 0.47524 1.15954 0.83064 0.83483 0.84212 0.88658 0.89425 1.18639 0.09330 0.05258 0.38646 1.17435 0.81393 0.72339 0.63523 0.80642 0.88067 0.90818 -0.00606 0.05040 0.16094 1.17427 0.81362 0.74405 0.44892 0.90339 0.91488 0.80597 -0.03466 -0.01413 0.19125 1.17423 0.81403 0.72004 0.69597 0.88717 0.89852 0.90338 0.14681 0.24221 0.19587 1.17432 0.81415 0.72819 0.65059 0.93441 0.80073 0.89689 0.18369 0.02794 0.18226 1.17432 0.81374 0.75173 0.40291 0.91701 0.92422 0.77207 -0.09872 -0.29223 0.19953 1.17421 0.81412 0.72170 0.65895 0.87395 0.90353 0.91636 0.11810 0.18825 0.21332 1.17425 0.81363 0.74526 0.46889 0.92904 0.91189 0.79881 -0.15300 -0.08038 0.22542 1.17434 0.81370 0.75458 0.39711 0.89921 0.93327 0.77134 -0.12829 -0.15898 0.14438 1.17428 0.81370 0.74682 0.47884 0.92549 0.90602 0.80198 -0.04545 -0.04726 0.17454 1.17430 0.81406 0.72726 0.70364 0.84954 0.87612 0.92000 0.06264 0.14411 0.22422 1.17428 0.81377 0.75244 0.35323 0.77972 0.92199 0.88349 -0.01685 0.12781 0.24642 1.17428 0.81393 0.74455 0.58127 0.90896 0.94548 0.80016 0.18958 0.20694 0.24977 1.17436 0.81379 0.76854 0.32414 0.88285 0.86282 0.82121 -0.05147 0.00650 0.19728 1.17434 0.81396 0.74963 0.55884 0.92141 0.93090 0.78547 0.16986 0.12625 0.24774 1.17434 0.81392 0.75156 0.55161 0.92153 0.94306 0.76771 0.15955 0.05677 0.21864 1.17438 0.81391 0.75765 0.38225 0.90878 0.77372 0.91533 -0.14688 0.19748 -0.24212 1.17438 0.81410 0.75482 0.52103 0.90647 0.94304 0.77255 -0.00270 0.14431 0.21425 1.17437 0.81410 0.75203 0.52650 0.92063 0.92631 0.78148 0.15529 -0.00611 0.23559 1.17435 0.81398 0.75193 0.54189 0.94300 0.76936 0.91794 0.11780 0.21679 0.12777 1.17436 0.81403 0.75161 0.54010 0.92321 0.77850 0.93066 0.08351 0.24553 0.23195 1.17435 0.81421 0.74927 0.68255 0.96155 0.94554 0.73609 0.20697 0.18207 0.08071 1.17438 0.81410 0.75517 0.51337 0.92115 0.76791 0.93299 -0.04548 0.24160 0.15580 1.17439 0.81411 0.75538 0.50863 0.93325 0.76788 0.92042 0.10560 0.22357 0.02241 1.17434 0.81422 0.75323 0.67888 0.68614 0.98279 0.97555 0.05744 0.18066 0.20242 1.17439 0.81414 0.75499 0.52199 0.93650 0.77343 0.91201 0.11968 0.23445 0.01052 0.50801 0.27661 0.51555 0.26460 0.50614 0.24836 0.51205 0.25115 0.51459 0.28269 0.50751 0.25469 0.51243 0.27287 0.51091 0.28170 0.51440 0.27679 0.51491 0.21764 0.52078 0.23335 0.51139 0.18860 0.52005 0.25104 0.52023 0.24659 0.51456 0.22025 0.52084 0.23876 0.51909 0.26073 0.51718 0.25195 0.51561 0.23207 0.51993 0.25153 0.52010 0.25204 0.52129 0.25841 0.51767 0.25916 0.51338 0.24228 0.51995 0.24922 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.314183 -0.253502 -0.166703 -0.147451 0.052450 -0.678223 -0.393167 0.435428 -0.582481 0.166188 0.399345 0.071040 -0.495885 -0.036287 -0.614893 0.199980 -0.478379 -0.358697 0.465494 -0.242257 -0.280178 -0.374815 -0.473453 -0.533313 -0.230996 -0.225639 -0.505676 -0.252107 0.215381 0.219851 0.245500 0.236803 0.202718 0.237799 0.214707 0.207384 0.208812 0.267452 0.245865 0.300019 0.228908 0.233171 0.265191 0.240399 0.220182 0.230872 0.252321 0.228537 0.227859 0.220301 0.223163 0.244335 0.230831 0.00000 -9.93721 -9.93595 -9.93439 -9.92434 -9.91774 -9.91619 -9.91133 -9.91118 -9.91079 -9.91061 -9.90995 -9.90386 -9.90256 -9.90225 -9.90177 -9.90123 -9.89889 -9.89879 -9.89794 -9.89718 -9.89631 -9.89622 -9.89351 -0.96042 -0.93860 -0.85057 -0.79179 -0.77225 -0.76768 -0.72654 -0.71294 -0.69257 -0.68353 -0.67013 -0.66892 -0.65653 -0.63883 -0.62974 -0.60670 -0.60009 -0.56446 -0.56232 -0.55000 -0.54055 -0.53075 -0.51648 -0.50211 -0.48650 -0.46658 -0.45816 -0.45641 -0.44554 -0.43409 -0.42363 -0.41915 -0.40849 -0.40612 -0.40568 -0.39896 -0.39526 -0.39385 -0.38843 -0.38814 -0.37622 -0.37297 -0.36935 -0.36849 -0.36479 -0.36041 -0.35272 -0.34362 -0.33833 -0.33576 -0.32576 -0.32153 -0.32050 -0.31197 -0.30785 -0.30077 -0.29660 -0.29408 -0.29075 -0.28093 -0.27567 -0.27389 -0.24514 -0.23746 -0.22231 -0.21628 -0.21459 -0.21042 -0.19442 -0.19123 -0.16902 -0.06107 -0.03533 -0.03503 -0.03194 -0.02521 -0.00223 0.03542 0.05944 0.07784 0.08549 0.08884 0.09427 0.09917 0.10156 0.10503 0.11243 0.11473 0.11771 0.12635 0.12983 0.13169 0.13449 0.13617 0.13803 0.14047 0.14442 0.14744 0.14983 0.15441 0.16235 0.16635 0.16797 0.17095 0.17221 0.17425 0.17564 0.18233 0.18483 0.18561 0.19091 0.19599 0.20020 0.20527 0.20856 0.21307 0.21917 0.22759 0.22965 0.23488 0.23803 0.24050 0.24735 0.24900 0.25648 0.25794 0.26619 0.27016 0.27551 0.28004 0.28191 0.28845 0.29220 0.29616 0.29986 0.30252 0.30906 0.31339 0.31984 0.32044 0.32531 0.32964 0.33544 0.33797 0.34451 0.34923 0.35063 0.35648 0.35865 0.36426 0.36950 0.37135 0.37224 0.37564 0.38208 0.38818 0.39000 0.39266 0.39643 0.39997 0.40801 0.41104 0.41460 0.41781 0.42075 0.42550 0.43381 0.43558 0.43717 0.44308 0.44550 0.44970 0.45772 0.46429 0.47678 0.48041 0.49255 0.49542 0.49758 0.50628 0.50702 0.52080 0.52266 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0.14925 1.17433 0.81364 0.74390 0.48941 0.89460 0.90984 0.79012 -0.02324 -0.02241 0.18287 1.17424 0.81404 0.72097 0.69586 0.88422 0.89436 0.90498 0.14772 0.23055 0.19902 1.17431 0.81417 0.72909 0.64677 0.94203 0.79739 0.89681 0.18719 0.02880 0.18405 1.17435 0.81377 0.74947 0.43282 0.90723 0.91188 0.77607 -0.10134 -0.27169 0.18789 1.17422 0.81412 0.72216 0.66007 0.86941 0.90597 0.91498 0.12045 0.19082 0.20065 1.17431 0.81369 0.74257 0.52297 0.91212 0.90266 0.79785 -0.13761 -0.09750 0.23036 1.17438 0.81374 0.75296 0.42216 0.89013 0.92460 0.76825 -0.12563 -0.15369 0.15243 1.17433 0.81376 0.74684 0.49885 0.91896 0.89397 0.79442 -0.07699 -0.07668 0.19006 1.17429 0.81408 0.72779 0.69371 0.84585 0.89420 0.90871 0.06469 0.16105 0.20887 1.17438 0.81374 0.75544 0.40571 0.77375 0.91741 0.85452 -0.02836 0.10511 0.21836 1.17433 0.81393 0.74537 0.59074 0.90959 0.93943 0.78784 0.18963 0.21848 0.25253 1.17440 0.81385 0.76198 0.35617 0.86173 0.85793 0.82551 -0.04686 -0.02944 0.20455 1.17437 0.81399 0.74934 0.56785 0.91797 0.92169 0.77974 0.16907 0.11374 0.25433 1.17438 0.81394 0.75421 0.56193 0.92062 0.93453 0.75664 0.17025 0.05296 0.22320 1.17442 0.81395 0.75691 0.40001 0.90137 0.76902 0.90694 -0.14152 0.20376 -0.23192 1.17441 0.81413 0.75451 0.53405 0.90052 0.93727 0.76543 -0.00319 0.14183 0.22528 1.17440 0.81412 0.75216 0.53649 0.91624 0.91851 0.77420 0.13404 0.00140 0.24270 1.17438 0.81400 0.75132 0.55980 0.93999 0.76402 0.90882 0.10927 0.22773 0.12865 1.17439 0.81406 0.75034 0.55802 0.91659 0.77405 0.92336 0.06787 0.24980 0.22364 1.17438 0.81428 0.74661 0.69559 0.92916 0.98096 0.71340 0.19342 0.19713 0.08143 1.17442 0.81413 0.75492 0.52492 0.91442 0.76298 0.92529 -0.04405 0.24644 0.15301 1.17442 0.81415 0.75511 0.52115 0.92751 0.76333 0.91166 0.09946 0.23155 0.02416 1.17438 0.81431 0.74672 0.69396 0.82434 0.97686 0.82438 0.13864 0.19742 0.13585 1.17442 0.81417 0.75486 0.53427 0.93211 0.76704 0.90297 0.11707 0.23690 0.01341 0.50872 0.28000 0.51647 0.26117 0.50742 0.24800 0.51567 0.24527 0.51168 0.28950 0.50992 0.25178 0.51254 0.27315 0.51509 0.26560 0.51191 0.28314 0.51226 0.22750 0.51696 0.24664 0.51217 0.19931 0.51639 0.25808 0.51650 0.25753 0.51186 0.22384 0.51636 0.25191 0.50938 0.23588 0.51445 0.26001 0.51245 0.25908 0.51633 0.25954 0.51640 0.25943 0.50909 0.23676 0.51427 0.25925 0.51291 0.26797 0.51607 0.25710 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.318293 -0.301698 -0.162663 -0.144685 0.046944 -0.665959 -0.400624 0.419538 -0.572844 0.138577 0.380664 0.122479 -0.493238 0.009929 -0.621877 0.220188 -0.462094 -0.362669 0.447063 -0.244254 -0.264260 -0.377992 -0.452120 -0.526370 -0.226479 -0.222494 -0.526856 -0.247226 0.211284 0.222362 0.244587 0.239064 0.198820 0.238307 0.214309 0.219305 0.204947 0.260238 0.236397 0.288522 0.225528 0.225973 0.264293 0.231734 0.254739 0.225545 0.228473 0.224128 0.224170 0.254154 0.226481 0.219120 0.226830 0.00000 -7.85049623e-02 6.14133022e-02 2.37869963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1995 0.1561 0.6046 0.6555 -147.2079 -158.9105 -160.9027 -1.2269 2.4242 1.8684 8.4658 -3.2368 -5.2290 -1.2269 2.4242 1.8684 -54.6506 -30.1526 -14.5007 -35.3640 22.3416 -2.9162 12.9890 2.5979 20.5593 -20.6285 -11547.0862 -3960.7628 -748.0925 194.1396 -57.9283 354.3866 204.1398 -97.6464 157.6148 -2831.1892 -2115.0654 -889.9705 -1.6543 -128.4201 87.5949 0 -1171.2703581 2.92E-9 1.959E-5 6.2941222,-2.4064605,-3.8876617,-0.9121545,1.8023301,1.3891087 C01 [X(C25H25N1O2)] -0.078505 0.0614133 0.23787 @ 0.000062240 0.000052044 -0.000036506 -0.000047380 0.000053862 -0.000045799 0.000003687 0.000006262 -0.000025344 -0.000040899 -0.000051686 -0.000014319 0.000019312 0.000016349 -0.000002183 0.000050330 0.000041155 -0.000006384 -0.000001578 0.000030255 0.000005092 -0.000015946 -0.000013811 -0.000004446 0.000024310 0.000028048 -0.000018603 0.000009483 -0.000007374 -0.000004619 -0.000019416 -0.000004445 0.000013321 -0.000003566 0.000028146 -0.000002059 0.000021733 -0.000044124 0.000004653 -0.000084313 -0.000050584 0.000008205 -0.000038107 -0.000000204 -0.000003585 0.000044608 -0.000039922 0.000052225 -0.000024677 0.000000509 0.000010717 -0.000008175 -0.000041542 0.000007190 -0.000013833 0.000002335 0.000015807 0.000015403 -0.000010219 -0.000000275 0.000008762 0.000029356 0.000000634 0.000016297 0.000002281 -0.000012224 0.000015573 0.000001372 -0.000017551 0.000010581 0.000000622 0.000021493 -0.000001208 -0.000005653 0.000009959 -0.000010912 -0.000005515 0.000005019 0.000042267 -0.000020793 0.000000488 -0.000009776 -0.000003481 -0.000004107 0.000006477 0.000005061 0.000003744 -0.000004132 -0.000013120 0.000011740 -0.000009260 -0.000000971 0.000008009 -0.000000487 -0.000006942 -0.000000256 -0.000005522 -0.000004867 0.000001017 0.000003788 -0.000011462 0.000007129 -0.000010692 -0.000004437 -0.000001797 -0.000008695 0.000005846 -0.000000755 -0.000000696 0.000012111 0.000001616 0.000005439 0.000002085 -0.000009733 0.000006811 0.000001896 0.000005971 0.000000876 0.000010991 0.000003056 -0.000001209 0.000006114 0.000003194 -0.000003579 0.000006347 0.000005856 -0.000003864 -0.000002322 0.000003871 -0.000004920 -0.000000760 0.000004204 0.000003358 0.000009428 0.000004421 0.000005369 0.000001581 0.000007060 0.000002903 -0.000000949 0.000002177 -0.000001292 -0.000005908 -0.000000294 -0.000002111 -0.000000231 0.000000041 -0.000007300 0.000006192 -0.000001292 -0.000004789 -0.000006556 -0.000015626 0.000008591 0.000002559 -0.000001378 0.000000131 -0.000004929 0.000001231 346.27299999999974 AuxInfo=1/0/N:27,24,28,25,26,20,21,22,23,17,18,9,7,6,15,13,19,11,8,12,4,16,5,10,14,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:53OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s1;s22;s23;s2;s25s26;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000278271 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C25H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:27,24,28,25,26,20,21,22,23,17,18,9,7,6,15,13,19,11,8,12,4,16,5,10,14,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:53OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s1;s22;s23;s2;s25s26;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19305.inp" -scrdir="/scratch/" chk=000278271-Freq.chk nprocshared=4 mem=3GB #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 000278271 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000056 0.096438 0.022597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.735700e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2501.1783022429 330 772 330 99 99 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 53 53 53 1.00e+00 60 F C25H25NO2 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 0 346.27299999999974 AuxInfo=1/0/N:27,24,28,25,26,20,21,22,23,17,18,9,7,6,15,13,19,11,8,12,4,16,5,10,14,3,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,25.3/rA:53OONCC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s5;s7s8;s5;s6;s10s11;s3;s1s10;s8;s2s14s15;s11;s12;s13;s17;s18s20;s19;s19;s1;s22;s23;s2;s25s26;s4;s6;s6;s7;s7;s9;s9;s13;s13;s15;s17;s18;s20;s21;s22;s23;s24;s24;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2979247 0.1005763 0.0798023 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= 23871 NPrTT= 121941 LenC2= 19721 LenP2D= 60506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 2.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 311 311 311 312 312 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.91874400863 -1171.04230161852 -0.123557609891 -1171.22565132075 -0.183349702231 -1171.24518439666 -0.019533075911 -1171.26884306921 -0.023658672549 -1171.27006754131 -0.001224472099 -1171.27013148232 -0.000063941010 -1171.27015391203 -0.000022429712 -1171.27028148290 -0.000127570870 -1171.27030173344 -0.000020250537 -1171.27029655262 0.000005180819 -1171.27030282487 -0.000006272246 -1171.27030297190 -0.000000147028 -1171.27030297457 -0.000000002676 -1171.27030297473 -0.000000000160 -1171.27030297471 0.000000000023 -1171.27030297 16 1.165273288412e+03 -7.727774652259e+03 2.890052758630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 402653184 MDV= 402429191 LenX= 402429191 LenY= 402319850 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652320 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= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.41D+02 1.69D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.93D+02 2.64D+00. 159 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.20D-01 6.42D-02. 159 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 2.55D-04 9.13D-04. 104 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.73D-08 1.31D-05. 7 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.78D-12 9.61D-08. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 3.98D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.943 -8.955 306.999 3.097 -9.138 183.765 616.886 -18.707 577.136 13.711 -37.300 353.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13699.600S 2018-03-25T17:58:25.000+02:00 -18.77773 -18.77642 -13.99302 -9.95556 -9.95424 -9.93721 -9.93595 -9.93438 -9.92433 -9.91774 -9.91619 -9.91133 -9.91117 -9.91079 -9.91059 -9.90994 -9.90385 -9.90255 -9.90224 -9.90176 -9.90123 -9.89889 -9.89879 -9.89794 -9.89717 -9.89629 -9.89623 -9.89352 -0.96042 -0.93860 -0.85057 -0.79180 -0.77225 -0.76769 -0.72654 -0.71294 -0.69257 -0.68352 -0.67013 -0.66891 -0.65652 -0.63883 -0.62974 -0.60670 -0.60009 -0.56446 -0.56232 -0.55000 -0.54054 -0.53075 -0.51648 -0.50211 -0.48650 -0.46658 -0.45815 -0.45641 -0.44554 -0.43409 -0.42363 -0.41915 -0.40849 -0.40612 -0.40568 -0.39895 -0.39525 -0.39385 -0.38843 -0.38814 -0.37622 -0.37297 -0.36935 -0.36849 -0.36479 -0.36040 -0.35272 -0.34363 -0.33833 -0.33575 -0.32576 -0.32153 -0.32049 -0.31196 -0.30785 -0.30077 -0.29660 -0.29407 -0.29074 -0.28093 -0.27567 -0.27389 -0.24514 -0.23747 -0.22231 -0.21627 -0.21459 -0.21042 -0.19442 -0.19123 -0.16902 -0.06107 -0.03532 -0.03503 -0.03193 -0.02522 -0.00223 0.03542 0.05944 0.07783 0.08549 0.08885 0.09427 0.09917 0.10157 0.10503 0.11243 0.11473 0.11771 0.12635 0.12983 0.13169 0.13449 0.13617 0.13803 0.14048 0.14443 0.14744 0.14983 0.15441 0.16235 0.16635 0.16797 0.17095 0.17219 0.17425 0.17564 0.18233 0.18481 0.18560 0.19091 0.19599 0.20021 0.20528 0.20856 0.21306 0.21917 0.22757 0.22965 0.23488 0.23804 0.24049 0.24736 0.24902 0.25647 0.25791 0.26622 0.27017 0.27552 0.28006 0.28191 0.28852 0.29221 0.29618 0.29991 0.30252 0.30907 0.31339 0.31984 0.32043 0.32533 0.32965 0.33545 0.33797 0.34453 0.34925 0.35067 0.35648 0.35866 0.36426 0.36953 0.37137 0.37226 0.37564 0.38210 0.38820 0.39004 0.39268 0.39645 0.39997 0.40807 0.41104 0.41462 0.41783 0.42077 0.42550 0.43383 0.43558 0.43716 0.44308 0.44553 0.44970 0.45773 0.46431 0.47680 0.48042 0.49257 0.49541 0.49760 0.50630 0.50703 0.52080 0.52268 0.53443 0.53966 0.55496 0.56087 0.56607 0.57693 0.59164 0.60006 0.60957 0.61218 0.61675 0.61866 0.62607 0.63579 0.64271 0.64635 0.65173 0.66432 0.67231 0.68581 0.68688 0.71186 0.72258 0.73300 0.74534 0.75514 0.77194 0.79312 0.82919 0.83495 0.85268 0.85907 0.87218 0.88119 0.88881 0.89483 0.90090 0.90467 0.91390 0.92108 0.92912 0.93537 0.95478 0.95827 0.96070 0.96799 0.97888 0.99129 0.99829 1.00301 1.00876 1.01446 1.01968 1.03487 1.04791 1.06870 1.07956 1.10047 1.10575 1.11722 1.12573 1.12728 1.13692 1.14162 1.14887 1.15478 1.15802 1.16929 1.18454 1.18918 1.19897 1.21236 1.21599 1.23046 1.25229 1.26056 1.26837 1.29637 1.29760 1.34576 1.35067 1.37491 1.39316 1.41744 1.47179 1.48098 1.50246 1.50348 1.68668 1.74518 1.77230 22.29895 22.34819 22.46352 22.52485 22.53747 22.54021 22.55275 22.56102 22.56529 22.59340 22.62139 22.63236 22.64679 22.65274 22.67290 22.67850 22.69390 22.70409 22.71340 22.73179 22.74405 22.76716 22.78306 22.80249 22.84735 31.58994 41.56119 41.57599 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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.318125 -0.301734 -0.162774 -0.144336 0.046926 -0.665947 -0.400478 0.419094 -0.572833 0.139195 0.380564 0.122203 -0.493243 0.009425 -0.622028 0.220555 -0.462038 -0.362845 0.447313 -0.244251 -0.264249 -0.378144 -0.452120 -0.526446 -0.226532 -0.222479 -0.526912 -0.247212 0.211233 0.222351 0.244566 0.239048 0.198762 0.238287 0.214315 0.219279 0.204919 0.260264 0.236388 0.288824 0.225529 0.225985 0.264282 0.231725 0.254727 0.225560 0.228510 0.224130 0.224170 0.254161 0.226495 0.219122 0.226820 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 28 O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.318125 -0.301734 -0.162774 0.066897 0.046926 -0.199030 0.037332 0.419094 -0.120231 0.139195 0.380564 0.122203 -0.069046 0.009425 -0.361764 0.220555 -0.225650 -0.074020 0.447313 -0.018722 -0.038264 -0.113861 -0.220395 0.182351 -0.002402 0.001691 0.172866 -0.020393 0.00000 -7.73840607e-02 -3.43090438e-02 -2.43870409e-01 3.72942796e+02 -8.95493127e+00 3.06999171e+02 3.09689073e+00 -9.13824352e+00 1.83765423e+02 -9.7778 -3.3098 -2.3019 -0.0013 -0.0008 -0.0006 20.4211 26.7318 33.6108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7757 26.6828 33.5226 51.9131 57.1202 75.9864 92.3465 94.4635 115.4647 132.8795 159.0287 159.3996 166.7853 184.0235 204.5068 216.9011 224.0317 245.3570 264.3645 278.8152 297.4425 328.3000 344.9487 357.7623 368.4477 381.0159 406.0616 417.9458 437.1253 442.2393 451.0280 466.8367 508.0779 521.1100 536.7970 542.3037 584.7925 612.3483 616.8590 618.7384 640.5871 666.5962 684.4369 703.7278 709.3196 739.7989 743.0462 757.9360 774.1295 789.4464 796.4819 808.1943 832.1070 860.1477 861.6778 881.7480 888.9825 901.4434 916.1791 934.7252 954.3708 960.0968 974.2481 981.3527 983.9003 989.9501 990.7232 1000.0095 1018.9965 1024.6859 1034.8502 1044.0845 1070.0457 1074.9900 1081.3990 1092.8212 1110.5445 1111.7402 1122.3502 1139.8926 1150.7311 1154.9259 1159.4420 1162.4031 1169.3587 1176.4250 1179.7497 1185.6223 1206.2682 1209.2594 1219.8070 1221.1312 1248.5772 1260.6511 1273.6686 1291.3364 1299.6750 1312.1957 1313.9718 1325.5343 1342.7782 1355.8326 1366.3005 1374.8882 1380.5597 1391.7564 1401.9039 1412.1944 1431.6536 1440.3119 1441.0568 1445.3524 1454.1705 1455.2803 1457.3126 1459.8930 1464.6555 1476.6106 1477.2217 1482.3888 1485.5038 1487.8953 1577.0962 1577.6194 1593.9856 1597.1910 1612.1008 1614.5455 2794.2278 2849.1706 2858.3017 2970.8415 2974.0478 2978.4387 2979.1006 3021.1358 3036.0507 3046.7142 3054.5071 3070.0223 3073.8606 3110.9344 3116.3886 3117.7687 3118.9997 3122.2790 3131.3256 3135.1969 3145.3421 3146.7357 3153.9495 3160.8940 3192.1512 4.3745 4.7701 3.9339 3.9755 3.4330 3.5566 2.7671 4.1189 3.6386 3.1453 1.3531 1.4926 1.8276 2.9018 4.6311 3.3047 3.5265 3.0322 4.0123 3.3855 4.0781 5.3331 3.8079 2.8478 4.1141 5.1337 2.8639 5.1101 4.9139 3.2168 3.2631 3.1605 4.0135 3.3832 4.4317 4.2970 4.5800 4.2675 6.1987 5.0875 5.9838 4.6233 5.0191 2.8035 2.4968 2.2905 1.9296 1.6376 3.9966 4.5499 3.3585 3.7903 2.5649 3.0503 1.3133 1.5799 1.5209 3.9181 1.4517 3.4191 1.5372 2.5608 2.2168 3.1565 1.5343 5.8364 1.3266 1.3876 2.0189 2.1930 2.5183 2.3749 2.7291 2.7488 1.8181 2.9506 1.2382 1.2424 2.0390 2.5668 1.3839 1.6231 1.4054 1.7981 1.0634 1.1081 1.1155 1.3103 1.7110 2.4220 1.8377 2.3557 1.4406 1.4741 1.5269 2.0157 1.5100 1.6017 1.6058 1.6868 1.9773 2.0033 3.3134 3.0039 2.8293 2.3371 2.6077 1.6118 1.6953 1.4989 2.0875 1.2337 1.1548 1.8093 1.0761 1.1904 1.1633 1.0948 1.0632 2.1378 1.0569 2.6766 7.1642 7.8513 6.1961 7.3660 6.5609 6.1112 1.0786 1.0726 1.0710 1.0313 1.0299 1.0636 1.0613 1.0846 1.0992 1.0888 1.0960 1.1027 1.1049 1.0870 1.0866 1.1030 1.1031 1.0861 1.0902 1.0914 1.0919 1.0953 1.0983 1.1013 1.0940 0.0010 0.0020 0.0026 0.0063 0.0066 0.0121 0.0139 0.0217 0.0286 0.0327 0.0202 0.0223 0.0300 0.0579 0.1141 0.0916 0.1043 0.1075 0.1652 0.1551 0.2126 0.3387 0.2670 0.2148 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3.3327 0.4238 2.2992 3.5583 1.7449 8.5747 3.5536 9.1104 4.9798 0.9161 3.3035 1.2612 1.4579 0.3770 1.4774 1.5277 0.9728 3.1913 9.9644 0.3258 8.5504 0.7347 10.3408 1.1982 2.3459 0.7233 10.3143 9.2444 2.0256 5.7886 13.0178 19.4099 22.3130 34.8197 52.0277 24.8157 3.1151 18.1641 9.7008 11.3837 7.1039 0.2856 0.9889 14.6160 15.2710 1.4853 46.1984 5.5527 33.6599 45.7092 43.6276 5.9410 0.1424 0.4760 1.3025 1.8438 12.1170 6.2271 11.6231 27.9462 41.9443 1.3119 19.5525 10.7579 2.1103 44.6931 8.3001 2.4575 9.0518 2.8802 4.7079 0.7273 1.7935 3.2715 7.1591 35.4878 0.2995 2.4983 29.7579 16.6867 8.4293 6.2201 61.0942 16.6001 1.4971 29.3944 26.2811 26.8363 2.8468 2.7789 15.0041 10.0284 4.7546 16.6495 21.1274 56.3761 28.5747 7.5343 8.2469 9.9221 14.6266 15.0055 1.8793 13.2928 4.2831 2.6904 17.5702 27.3915 25.0080 6.6713 6.8912 1.4903 22.8198 2.6152 10.3101 42.7407 22.4599 145.2974 94.4379 57.4434 17.9951 32.0099 12.5313 29.5650 36.3056 41.3511 26.2138 24.1381 8.9032 6.1446 20.5675 27.7245 0.1360 20.0186 19.9738 5.2941 32.7768 42.2016 31.6983 7.3114 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.10 -0.03 0.01 -0.07 0.00 0.00 0.10 0.00 -0.01 0.09 0.00 0.00 0.07 -0.02 -0.01 0.08 0.01 -0.02 0.15 -0.01 0.00 0.10 0.00 0.00 0.16 -0.01 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 0.01 -0.02 0.00 0.05 -0.02 0.00 -0.03 -0.01 0.00 0.06 -0.02 0.00 -0.01 -0.01 0.00 0.06 0.01 0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 0.03 0.02 0.01 -0.01 0.09 0.10 0.01 -0.04 -0.09 -0.11 -0.11 -0.01 -0.13 0.11 0.10 -0.05 -0.02 -0.09 -0.17 0.04 -0.01 -0.14 0.06 0.01 -0.14 0.01 -0.01 0.09 -0.01 -0.01 0.10 -0.04 0.00 0.08 0.01 -0.02 0.17 0.02 -0.06 0.14 -0.03 0.05 0.18 0.02 -0.02 0.20 -0.01 0.00 0.05 -0.07 -0.01 0.05 -0.02 0.00 0.07 -0.01 -0.01 0.09 0.02 0.01 -0.05 0.01 0.00 0.04 0.03 0.01 -0.03 0.13 0.17 0.09 -0.11 -0.16 -0.13 -0.13 -0.01 -0.14 -0.11 -0.01 -0.20 -0.16 -0.01 -0.09 0.18 0.18 -0.03 -0.06 -0.16 -0.24 0.05 -0.01 -0.18 0.02 0.00 -0.18 0.11 -0.02 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