Gaussian 09 GINC-KIMIK2033 CBGUSER 000207798 EM64L-G09RevD.01 13-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 320.25889999999976 0 1 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31867.inp" -scrdir="/scratch/" chk=000207798.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 000207798 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 16 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 15 16 4 5 8 8 60 13 27 28 14 29 30 8 10 17 9 11 31 32 15 33 34 12 20 18 35 36 16 21 22 37 38 23 39 40 41 42 19 19 45 24 43 44 46 25 47 26 48 49 50 51 52 53 54 55 56 57 26 58 59 1.4649 1.3715 1.4839 1.4886 1.4281 1.2964 1.0138 1.5403 1.1141 1.1128 1.5406 1.1126 1.1119 1.4951 1.4388 1.3769 1.5322 1.5345 1.1076 1.1078 1.5267 1.1094 1.1091 1.4186 1.4302 1.5352 1.1074 1.1072 1.4443 1.4264 1.525 1.1065 1.1083 1.5247 1.108 1.1081 1.1025 1.1029 1.3787 1.4199 1.0918 1.5269 1.1077 1.1078 1.0834 1.374 1.0912 1.3738 1.0919 1.0963 1.0959 1.097 1.0969 1.0959 1.0962 1.0959 1.0961 1.096 1.4232 1.0896 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|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 15 4 4 5 8 2 2 2 13 13 27 2 2 2 14 14 29 8 8 10 9 9 9 11 11 31 2 2 3 7 7 7 15 15 33 6 6 12 7 7 7 18 18 35 10 10 16 4 4 4 22 22 37 5 5 5 23 23 39 1 1 1 9 9 41 1 1 12 6 6 19 11 11 11 24 24 43 16 16 17 10 10 25 12 12 26 13 13 13 49 49 50 14 14 14 52 52 53 18 18 18 55 55 56 20 20 26 21 21 25 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 16 5 8 8 60 13 27 28 27 28 28 14 29 30 29 30 30 10 17 17 11 31 32 31 32 32 3 6 6 15 33 34 33 34 34 12 20 20 18 35 36 35 36 36 16 21 21 22 37 38 37 38 38 23 39 40 39 40 40 9 41 42 41 42 42 12 19 19 19 45 45 24 43 44 43 44 44 17 46 46 25 47 47 26 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 26 58 58 25 59 59 118.1484 115.5027 120.997 118.7618 120.408 113.162 109.0081 108.1424 110.0405 110.3604 105.8462 109.6483 111.2762 110.0772 110.4174 109.753 105.5984 120.3161 118.9988 120.6257 111.1357 110.0591 110.0273 109.7653 109.7464 105.9771 126.1236 116.1208 117.6605 110.9353 110.7134 110.7464 109.5438 109.5953 105.1454 119.0093 122.5834 118.4073 111.4322 109.9971 110.0177 109.772 109.7868 105.6751 118.2282 119.9355 121.8338 111.0411 110.3249 109.644 110.058 109.9248 105.7122 111.1556 109.5824 110.2007 110.3215 110.2255 105.1903 102.5843 108.4437 108.5245 113.0339 112.9905 110.7733 112.3539 125.6373 122.0082 121.266 120.4536 118.279 111.6329 109.9187 109.9041 109.6878 109.6774 105.8561 118.8334 122.5337 118.629 120.6342 118.6293 120.7344 120.3541 118.1256 121.5201 111.0968 111.8843 111.6048 107.3425 107.1951 107.473 110.9489 111.899 111.8733 107.1965 107.1153 107.5502 111.1781 111.6532 111.6686 107.3655 107.382 107.3575 120.6822 120.5891 118.7284 119.9857 120.9739 119.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 60 60 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 10 10 17 17 8 8 17 17 8 8 10 10 11 11 11 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 6 6 20 20 6 6 12 12 7 7 7 35 35 35 36 36 36 10 10 21 21 10 10 16 16 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 1 1 12 12 6 6 45 45 11 11 11 43 43 43 44 44 44 10 10 47 47 12 12 48 48 20 20 58 58 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 25 15 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 20 20 20 20 18 18 18 18 18 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 41 42 12 19 13 27 28 13 27 28 14 29 30 14 29 30 3 6 3 6 2 6 22 37 38 22 37 38 22 37 38 23 39 40 23 39 40 23 39 40 2 3 2 3 12 20 12 20 19 45 19 45 15 33 34 15 33 34 15 33 34 18 35 36 18 35 36 18 35 36 1 41 42 1 41 42 1 41 42 16 21 16 21 25 47 25 47 24 43 44 24 43 44 24 43 44 1 19 1 19 26 48 26 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 17 46 17 46 16 46 16 46 55 56 57 55 56 57 55 56 57 26 58 26 58 25 59 25 59 21 59 21 59 178.6766 -61.5173 58.884 -177.8157 2.4549 77.0569 -160.1505 -45.5184 -78.2453 44.5472 159.1793 113.6282 -123.9226 -7.2073 -90.4867 31.9625 148.6778 167.5373 -16.1105 13.0171 -170.6306 -3.9456 179.7523 -177.3257 -55.0251 61.0053 60.4562 -177.2431 -61.2128 -55.9924 66.3082 -177.6614 178.9019 -58.8957 56.3962 55.9434 178.1458 -66.5623 -60.0666 62.1358 177.4277 -74.5254 102.1483 108.2618 -75.0645 -179.0965 0.936 -1.9294 178.103 179.2213 -0.3541 2.0173 -177.558 179.9954 58.1529 -58.074 -58.193 179.9645 63.7375 58.2294 -63.6131 -179.84 -179.9866 -58.0098 58.0037 58.0308 -179.9924 -63.9789 -58.057 63.9198 179.9333 179.8269 63.2653 -63.5362 -57.6494 -174.211 58.9875 57.2265 -59.3351 173.8635 0.8632 -179.6979 -179.1679 0.271 179.8166 -0.7189 -0.1511 179.3134 179.9819 -58.0672 58.0542 57.8751 179.826 -64.0526 -57.875 64.0759 -179.8027 -179.6355 0.1051 0.9368 -179.3226 -0.1036 -179.9471 179.3145 -0.5289 -179.4769 60.5709 -59.8998 58.0677 -61.8846 177.6448 -57.9721 -177.9244 61.605 179.7557 60.0802 -60.6889 57.983 -61.6926 177.5384 -57.7529 -177.4284 61.8025 179.6412 -1.0839 -0.0637 179.2112 -1.0107 179.6858 178.5736 -0.7299 -180.0 -60.1191 60.0878 57.9161 177.7969 -61.9962 -57.9417 61.9392 -177.8539 -0.1376 179.6746 -179.5907 0.2214 -0.1871 -179.9001 179.6509 -0.0621 0.311 -179.9705 -179.5046 0.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 333 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 19135 LenP2D= 57230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.45D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 333 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00231 0.00240 0.00283 0.00301 0.00309 0.00378 0.00406 0.00417 0.00435 0.00483 0.00734 0.00826 0.00879 0.01359 0.01596 0.01676 0.01703 0.01831 0.01930 0.01975 0.01989 0.02018 0.02083 0.02088 0.02107 0.02155 0.02173 0.02200 0.02264 0.02653 0.02972 0.03432 0.03484 0.03491 0.03551 0.03581 0.03627 0.03763 0.04016 0.04308 0.04776 0.04779 0.04806 0.04819 0.04829 0.04877 0.05302 0.05359 0.05393 0.05489 0.05518 0.05528 0.05544 0.05552 0.05561 0.05744 0.08182 0.08219 0.08246 0.08343 0.08386 0.08402 0.09421 0.09455 0.11038 0.12047 0.12126 0.12132 0.12215 0.12239 0.12264 0.12849 0.12992 0.13635 0.14903 0.15842 0.15969 0.15986 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16020 0.16030 0.16132 0.16330 0.21163 0.21843 0.21861 0.21901 0.21909 0.21927 0.21998 0.22168 0.22343 0.22490 0.22534 0.23153 0.23544 0.24238 0.24281 0.24584 0.24808 0.25051 0.26150 0.27096 0.27824 0.28445 0.28753 0.28970 0.29060 0.29513 0.29668 0.29765 0.29936 0.31220 0.32074 0.32318 0.32341 0.32453 0.32623 0.32682 0.32709 0.32786 0.32810 0.32834 0.32842 0.32848 0.32870 0.32889 0.32923 0.32966 0.33009 0.33247 0.33370 0.33462 0.33819 0.34027 0.34040 0.34100 0.34107 0.34121 0.34131 0.34138 0.34152 0.34566 0.34595 0.34694 0.34822 0.34972 0.35264 0.35730 0.36461 0.37448 0.38566 0.39129 0.39311 0.40059 0.41282 0.41675 0.43801 0.44400 0.45836 0.48152 0.48533 0.48841 0.49992 0.51706 0.66048 RFO step: Lambda=-6.79222057D-09. 1 2 0.00038237 0.00000013 0.00000006 0.00000001 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 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 2.78779 2.64777 2.80393 2.79577 2.67191 2.50101 1.96707 2.92679 2.08246 2.09426 2.92649 2.10342 2.08844 2.84944 2.73578 2.64186 2.92187 2.92035 2.09817 2.09809 2.89087 2.09186 2.09192 2.73887 2.71451 2.92080 2.09754 2.09759 2.72900 2.70596 2.91667 2.09477 2.09283 2.91628 2.09244 2.09044 2.09824 2.09771 2.64582 2.69245 2.06825 2.91769 2.09626 2.09619 2.06570 2.63959 2.06846 2.63991 2.06641 2.08793 2.09148 2.09038 2.08751 2.09140 2.09113 2.08903 2.09084 2.09088 2.70028 2.07102 2.07039 2.05791 2.03502 2.12470 2.07311 1.98432 1.97908 1.90627 1.89113 1.90589 1.91501 1.86286 1.97213 1.93911 1.88085 1.91119 1.90577 1.85029 2.15093 2.05456 2.07564 1.96778 1.91342 1.91347 1.90501 1.90426 1.85653 2.20462 2.05208 2.02644 1.95435 1.91929 1.91937 1.90020 1.90192 1.86648 2.08503 2.14069 2.05711 1.97508 1.90767 1.90863 1.90682 1.90697 1.85481 2.07944 2.09136 2.11226 1.95304 1.91349 1.89354 1.91678 1.92144 1.86325 1.95322 1.89552 1.91074 1.92131 1.91955 1.86107 1.87243 1.90882 1.90914 1.93960 1.93813 1.89542 2.00953 2.17078 2.10282 2.13475 2.06417 2.08405 1.97030 1.90568 1.90543 1.91198 1.91197 1.85490 2.08808 2.11851 2.07658 2.11659 2.06706 2.09949 2.10636 2.06470 2.11208 1.94123 1.94128 1.93906 1.87996 1.88039 1.87911 1.93838 1.94408 1.94096 1.87955 1.87844 1.87950 1.94635 1.93685 1.93709 1.88135 1.88140 1.87803 2.10196 2.09247 2.08875 2.09285 2.09771 2.09259 3.12057 -1.05714 1.01670 -3.11903 0.01112 1.33180 -2.82164 -0.79865 -1.46991 0.65983 2.68282 2.14514 -1.98186 0.03803 -1.32587 0.83031 2.85021 2.69778 -0.45348 -0.09679 3.03514 -0.06928 3.08185 -3.09394 -0.96278 1.06594 1.05930 -3.09273 -1.06401 -0.97683 1.15433 -3.10014 3.09353 -1.06506 0.96065 0.92202 3.04662 -1.21086 -1.09679 1.02781 3.05352 -1.02177 2.11115 2.18943 -0.96083 -3.10352 0.00892 -0.03234 3.08010 3.11131 -0.00797 0.03623 -3.08304 3.12573 1.01072 -1.04021 -1.03138 3.13680 1.08587 1.00057 -1.11444 3.11782 3.13715 -1.01681 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-0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00014 0.00006 0.00010 0.00008 0.00011 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00007 -0.00007 -0.00006 -0.00004 -0.00010 -0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 2.78777 2.64775 2.80391 2.79578 2.67186 2.50101 1.96705 2.92681 2.08245 2.09426 2.92648 2.10340 2.08844 2.84946 2.73576 2.64188 2.92186 2.92034 2.09818 2.09809 2.89088 2.09186 2.09192 2.73885 2.71452 2.92080 2.09754 2.09759 2.72902 2.70597 2.91664 2.09477 2.09284 2.91626 2.09245 2.09044 2.09824 2.09770 2.64582 2.69247 2.06825 2.91768 2.09626 2.09619 2.06571 2.63959 2.06847 2.63992 2.06641 2.08794 2.09148 2.09039 2.08752 2.09140 2.09113 2.08903 2.09084 2.09088 2.70029 2.07102 2.07039 2.05787 2.03497 2.12487 2.07312 1.98432 1.97911 1.90630 1.89115 1.90581 1.91502 1.86285 1.97216 1.93904 1.88088 1.91121 1.90575 1.85030 2.15095 2.05455 2.07564 1.96780 1.91341 1.91347 1.90502 1.90425 1.85653 2.20463 2.05210 2.02642 1.95434 1.91930 1.91938 1.90021 1.90190 1.86647 2.08505 2.14065 2.05713 1.97507 1.90767 1.90863 1.90682 1.90698 1.85481 2.07942 2.09135 2.11227 1.95303 1.91354 1.89351 1.91677 1.92146 1.86323 1.95321 1.89551 1.91076 1.92130 1.91957 1.86105 1.87245 1.90882 1.90913 1.93958 1.93814 1.89542 2.00956 2.17075 2.10282 2.13473 2.06417 2.08407 1.97031 1.90568 1.90542 1.91198 1.91197 1.85489 2.08809 2.11851 2.07657 2.11658 2.06707 2.09950 2.10636 2.06470 2.11210 1.94124 1.94129 1.93908 1.87995 1.88037 1.87909 1.93838 1.94407 1.94098 1.87955 1.87844 1.87949 1.94635 1.93685 1.93710 1.88134 1.88139 1.87803 2.10195 2.09249 2.08873 2.09285 2.09773 2.09257 3.12028 -1.05745 1.01639 -3.11874 0.01136 1.33178 -2.82173 -0.79873 -1.47031 0.65936 2.68236 2.14443 -1.98258 0.03731 -1.32617 0.83000 2.84990 2.69825 -0.45299 -0.09669 3.03525 -0.06922 3.08190 -3.09410 -0.96292 1.06578 1.05914 -3.09287 -1.06417 -0.97694 1.15424 -3.10025 3.09365 -1.06496 0.96074 0.92220 3.04678 -1.21071 -1.09663 1.02795 3.05365 -1.02197 2.11097 2.18919 -0.96106 -3.10366 0.00878 -0.03243 3.08001 3.11144 -0.00782 0.03632 -3.08295 3.12570 1.01067 -1.04026 -1.03139 3.13676 1.08583 1.00054 -1.11449 3.11777 3.13713 -1.01685 1.00701 1.00630 3.13551 -1.12382 -1.01570 1.11351 3.13737 3.13295 1.04709 -1.06483 -1.02423 -3.11008 1.06118 1.00568 -1.08018 3.09108 0.00684 3.13078 -3.10698 0.01695 -3.12286 0.00975 -0.00998 3.12263 3.13730 -1.01473 1.00633 1.00761 3.13877 -1.12336 -1.01485 1.11631 3.13737 -3.13638 0.01621 0.02309 -3.10751 -0.01001 3.14031 3.11358 -0.01928 -3.13308 1.05455 -1.03847 1.02078 -1.07478 3.11539 -1.02593 -3.12149 1.06868 3.12565 1.03066 -1.06602 1.01595 -1.07904 3.10747 -1.02967 -3.12466 1.06185 3.14019 -0.00685 -0.01347 3.12267 -0.01343 3.13348 3.10559 -0.03069 3.14133 -1.04409 1.04333 1.01371 3.11148 -1.08428 -1.01458 1.08319 -3.11257 -0.00421 3.13242 -3.13664 -0.00001 -0.00440 -3.13738 3.12822 -0.00475 0.01163 -3.13855 -3.12501 0.00800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.002064 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 26 15 16 4 5 8 8 60 13 27 28 14 29 30 8 10 17 9 11 31 32 15 33 34 12 20 18 35 36 16 21 22 37 38 23 39 40 41 42 19 19 45 24 43 44 46 25 47 26 48 49 50 51 52 53 54 55 56 57 26 58 59 1.4752 1.4011 1.4838 1.4795 1.4139 1.3235 1.0409 1.5488 1.102 1.1082 1.5486 1.1131 1.1052 1.5079 1.4477 1.398 1.5462 1.5454 1.1103 1.1103 1.5298 1.107 1.107 1.4493 1.4365 1.5456 1.11 1.11 1.4441 1.4319 1.5434 1.1085 1.1075 1.5432 1.1073 1.1062 1.1103 1.1101 1.4001 1.4248 1.0945 1.544 1.1093 1.1093 1.0931 1.3968 1.0946 1.397 1.0935 1.1049 1.1068 1.1062 1.1047 1.1067 1.1066 1.1055 1.1064 1.1064 1.4289 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 5 8 2 2 2 13 13 27 2 2 2 14 14 29 8 8 10 9 9 9 11 11 31 2 2 3 7 7 7 15 15 33 6 6 12 7 7 7 18 18 35 10 10 16 4 4 4 22 22 37 5 5 5 23 23 39 1 1 1 9 9 41 1 1 12 6 6 19 11 11 11 24 24 43 16 16 17 10 10 25 12 12 26 13 13 13 49 49 50 14 14 14 52 52 53 18 18 18 55 55 56 20 20 26 21 21 25 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 16 5 8 8 60 13 27 28 27 28 28 14 29 30 29 30 30 10 17 17 11 31 32 31 32 32 3 6 6 15 33 34 33 34 34 12 20 20 18 35 36 35 36 36 16 21 21 22 37 38 37 38 38 23 39 40 39 40 40 9 41 42 41 42 42 12 19 19 19 45 45 24 43 44 43 44 44 17 46 46 25 47 47 26 48 48 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 26 58 58 25 59 59 117.9095 116.5983 121.7361 118.7806 113.693 113.3931 109.2212 108.3535 109.1995 109.7218 106.7342 112.9949 111.1028 107.765 109.5029 109.1927 106.0141 123.2392 117.7179 118.9255 112.7457 109.6311 109.6338 109.1491 109.1063 106.3715 126.3157 117.5757 116.1065 111.9761 109.967 109.9715 108.8734 108.9718 106.9412 119.4635 122.6524 117.864 113.1635 109.3013 109.3562 109.2529 109.2616 106.2729 119.1429 119.8259 121.0234 111.9008 109.6351 108.4921 109.8234 110.0903 106.7563 111.9111 108.6051 109.4772 110.0828 109.9822 106.6315 107.2824 109.3672 109.3857 111.1311 111.0465 108.5997 115.1376 124.3764 120.4828 122.3122 118.2681 119.4075 112.8899 109.1874 109.1729 109.5481 109.548 106.2779 119.6381 121.3818 118.9794 121.2717 118.4341 120.2922 120.6857 118.2988 121.0135 111.2244 111.2273 111.0999 107.7137 107.7381 107.6648 111.0611 111.3873 111.2091 107.6903 107.6266 107.6872 111.5177 110.9731 110.9871 107.7934 107.7964 107.6035 120.4333 119.8896 119.6765 119.9113 120.1902 119.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 60 60 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 10 10 17 17 8 8 17 17 8 8 10 10 11 11 11 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 6 6 20 20 6 6 12 12 7 7 7 35 35 35 36 36 36 10 10 21 21 10 10 16 16 4 4 4 37 37 37 38 38 38 5 5 5 39 39 39 40 40 40 1 1 12 12 6 6 45 45 11 11 11 43 43 43 44 44 44 10 10 47 47 12 12 48 48 20 20 58 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 25 25 25 15 15 15 16 16 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 20 20 20 20 18 18 18 18 18 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 41 42 12 19 13 27 28 13 27 28 14 29 30 14 29 30 3 6 3 6 2 6 22 37 38 22 37 38 22 37 38 23 39 40 23 39 40 23 39 40 2 3 2 3 12 20 12 20 19 45 19 45 15 33 34 15 33 34 15 33 34 18 35 36 18 35 36 18 35 36 1 41 42 1 41 42 1 41 42 16 21 16 21 25 47 25 47 24 43 44 24 43 44 24 43 44 1 19 1 19 26 48 26 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 17 46 17 46 16 46 16 46 55 56 57 55 56 57 55 56 57 26 58 26 58 25 59 25 59 21 59 21 178.7956 -60.5699 58.2524 -178.707 0.637 76.3067 -161.6683 -45.7594 -84.2195 37.8055 153.7144 122.9076 -113.5525 2.1792 -75.9665 47.5734 163.3051 154.5712 -25.9824 -5.5454 173.901 -3.9695 176.577 -177.2694 -55.1631 61.074 60.6934 -177.2002 -60.9631 -55.9683 66.138 -177.6249 177.246 -61.0235 55.0412 52.8278 174.5583 -69.377 -62.8414 58.8891 174.9538 -58.5432 120.9601 125.4453 -55.0514 -177.8188 0.511 -1.853 176.4769 178.2649 -0.4565 2.0761 -176.6453 179.091 57.9098 -59.5997 -59.0936 179.7252 62.2156 57.3286 -63.8526 178.6378 179.7455 -58.2592 57.6993 57.6581 179.6535 -64.3881 -58.1942 63.8011 179.7596 179.521 60.0103 -60.9945 -58.6685 -178.1792 60.816 57.6371 -61.8736 177.1216 0.3922 179.3815 -178.0172 0.9721 -178.9273 0.5586 -0.5722 178.9137 179.7621 -58.1319 57.6668 57.7397 179.8457 -64.3556 -58.1388 63.9672 179.7659 -179.7051 0.9232 1.3181 -178.0537 -0.5739 179.9261 178.396 -1.104 -179.5146 60.4187 -59.5026 58.4868 -61.5799 178.4988 -58.782 -178.8488 61.23 179.0928 59.0582 -61.0725 58.2153 -61.8192 178.0501 -58.9917 -179.0262 60.8431 179.9231 -0.3907 -0.766 178.9202 -0.7703 179.5359 177.937 -1.7567 179.988 -59.8187 59.7814 58.0849 178.2782 -62.1216 -58.1277 62.0656 -178.3342 -0.2411 179.4752 -179.7175 -0.0013 -0.2526 -179.759 179.2337 -0.2727 0.6672 -179.825 -179.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.25889999999976 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4279963 0.0669930 0.0631416 -9.95041 -9.92848 -9.92265 -9.90600 -9.90339 -9.89691 -9.89637 -9.89453 -9.89443 -9.89395 -9.89360 -9.89320 -9.89254 -9.89184 -9.89127 -9.88946 -9.88767 -9.88752 -9.88223 -9.87984 -9.87573 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-0.00009 0.00004 0.00013 -0.00002 0.00008 0.00039 0.00038 -0.00001 0.00000 -0.00005 0.00053 -0.00001 -0.00047 -0.00645 -0.00921 -0.00610 0.00284 -0.00361 0.00951 0.00083 0.00239 -0.00423 0.00258 -0.00833 0.01109 -0.00385 0.01754 -0.00251 0.01475 0.00435 -0.02770 -0.01542 0.00068 0.01754 0.01826 0.07858 -0.00468 -0.08303 0.08618 0.05874 -0.00476 -0.05709 0.00497 -0.04572 0.05566 0.02362 0.06321 -0.01462 -0.01706 -0.00384 0.03703 -0.02768 -0.01285 -0.03557 -0.01275 -0.02411 0.02369 -0.00968 0.00947 0.06744 -0.00628 0.00175 -0.00570 -0.01364 0.00487 0.00812 -0.01111 -0.01105 -0.00600 -0.01925 -0.02540 -0.01569 0.00714 0.00055 0.00346 0.03139 0.01389 0.01993 0.00336 -0.00153 0.10629 0.09632 -0.11916 -0.07509 -0.00990 -0.03831 -0.19428 -0.00399 -0.21098 -0.83403 -0.03297 -0.09903 -0.17929 0.00167 -0.08527 -0.16477 0.17569 -0.02998 -0.48338 0.41455 0.13101 -0.34352 -0.12506 0.04536 0.03119 -0.07796 -0.33357 0.39440 -0.08924 0.16718 -0.11365 0.26890 -0.05458 0.40058 -0.30187 -0.00600 -0.58550 0.03244 0.03869 0.18890 -0.33441 -0.36138 0.28220 -0.03917 0.28248 -0.18904 -0.07201 0.15166 0.30694 -0.41792 0.00017 0.03265 -0.17731 -0.02381 -0.01057 -0.11231 0.05900 0.31533 -0.10492 -0.29045 0.26529 0.21564 -0.19192 -0.15264 -0.00079 -0.25034 0.05445 -0.02760 0.15462 -0.29629 0.09080 -0.16954 -0.23571 0.07692 0.05609 -0.06890 -0.31997 0.10786 0.03733 0.18421 -0.00518 -0.11441 -0.03916 0.02435 0.10705 -0.27973 -0.13500 0.65501 0.19089 -0.17642 -0.20436 -0.01585 0.24933 0.09494 0.52287 -0.18896 0.01770 -0.32658 -0.08695 -0.22334 0.19214 -0.29583 0.24584 -0.09914 0.02850 -0.33608 -0.86265 -0.39111 0.12199 0.23445 0.01927 -0.10397 -0.19544 0.24956 -0.18718 -0.47920 -0.25699 0.22688 0.21883 0.16052 0.17966 -0.12789 -0.23358 0.24570 -0.04672 0.35373 -0.39194 0.51599 0.21673 -0.06828 0.04526 -0.38481 0.12684 -0.07545 0.06813 -0.06077 0.09999 0.28041 -0.49570 0.88469 0.80927 0.93072 0.49045 -0.65144 0.33560 -0.47840 1.01845 -0.15136 -0.32173 -0.96571 -0.07613 -0.43920 -0.05451 -1.09589 -0.81275 0.81244 -0.18703 0.18151 -0.03761 -0.08156 0.27949 0.26328 0.07688 -0.01680 0.00219 -0.52754 -0.38898 0.42610 0.02002 1.34538 -0.55032 -0.29312 0.28054 0.43588 0.07268 0.29076 -0.00969 0.72084 -0.53676 0.20992 0.09287 0.10582 0.09668 -0.02084 -0.03285 0.18904 0.04534 0.22126 0.13516 -0.30006 -0.26050 -0.13719 -0.24214 -0.18454 0.31844 0.71714 0.34347 0.15751 0.24143 0.09468 0.32963 -0.16892 -0.18302 -0.40321 0.47815 -0.57453 -0.14586 -0.03294 -0.01438 0.00610 0.01150 -0.03150 -0.02080 -0.00215 -0.00036 0.00064 -0.01618 0.01290 -0.01205 0.01385 -0.00841 0.01181 0.00764 0.00128 0.00288 0.00125 0.00316 -0.00246 0.01302 -0.00413 0.01700 -0.05793 0.01019 0.00163 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 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 60 H 1S 2S 1 -0.4622 3.0459 1.8701 3.6039 -130.4298 -154.6552 -163.1438 3.5415 8.8762 -6.5603 18.9798 -5.2456 -13.7342 3.5415 8.8762 -6.5603 102.7269 -95.7951 -72.3956 18.5549 -4.0673 -28.3472 -1.6292 -31.3852 -12.1441 -5.1975 -19604.6050 -2430.0508 -1350.9462 -62.0778 -134.2325 -89.5307 49.1590 -152.3883 76.2982 -3707.1724 -3555.3591 -581.0288 39.0251 -34.3124 -12.4262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081280 0.0636981 0.0612244 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= 300 300 300 301 301 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 18852 LenP2D= 56375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 301 301 301 301 302 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1079.50341707018 -1079.62991725053 -0.126500180355 -1079.94143298519 -0.311515734660 -1077.25209557642 2.689337408774 -1079.70868163773 -2.456586061307 -1080.06215404298 -0.353472405253 -1080.07736575439 -0.015211711407 -1080.08074657194 -0.003380817551 -1080.08166918097 -0.000922609036 -1080.08170610206 -0.000036921086 -1080.08180636708 -0.000100265017 -1080.08182556024 -0.000019193166 -1080.08181486959 0.000010690650 -1080.08182962477 -0.000014755180 -1080.08183015432 -0.000000529550 -1080.08183017644 -0.000000022113 -1080.08183017662 -0.000000000179 -1080.08183017659 0.000000000027 -1080.08183017664 -0.000000000055 -1080.08183018 19 1.075217263076e+03 -7.021406977008e+03 2.610511497548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -1.81824131e-01 1.19833540e+00 7.35740415e-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 54 55 56 57 58 59 60 8 7 7 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 1 1 1 1 1 1 1 1 1 -0.009465260 -0.000686364 0.001315854 -0.003096043 0.010744446 -0.006942046 -0.017012133 -0.009692955 -0.020920924 -0.002960085 -0.007074742 0.001390768 -0.005631014 -0.007671712 0.003503000 0.011561251 -0.006656422 0.003067567 -0.000874363 -0.003098506 0.002829136 0.013924123 0.006217790 0.021246394 -0.001269143 0.003876905 -0.003759343 0.009876326 0.002855685 -0.002105950 -0.000798902 0.003824671 -0.003658215 -0.007650114 0.003667120 -0.002943682 -0.000301726 -0.000254081 -0.003488966 0.000006759 -0.001767879 0.000309002 -0.000025346 -0.012499346 0.011879042 0.004958648 -0.013789976 0.013514525 -0.006749669 0.007532936 -0.005349748 -0.000979658 -0.000130084 0.000112004 0.004266186 0.005458239 -0.007103324 0.008896871 0.009812352 -0.010038113 -0.015569106 0.009178472 -0.006391812 -0.002924457 0.005258513 0.001146460 0.006342841 -0.004367170 0.000670131 -0.005997366 0.001876591 -0.001358420 -0.001724969 -0.011828233 0.010711341 0.008041459 -0.009644424 0.007644000 0.004592593 0.004086213 -0.002738805 -0.001161730 0.000969446 -0.002700674 -0.001578760 -0.001968534 0.000367821 -0.003375476 -0.003613430 -0.000036639 -0.000308965 0.001254999 0.001176412 -0.000483766 -0.001030199 -0.001077702 0.001039200 0.002064953 -0.002828852 0.001053937 0.002883522 -0.001777834 0.000031404 -0.001190942 -0.001582582 0.000243379 0.001516719 0.001329488 0.002454843 -0.000290893 0.000528107 0.000497037 -0.001970310 0.001726130 -0.000617318 0.002379313 0.000012052 -0.000782155 0.001954273 -0.001322002 -0.002751527 0.005060236 -0.001607340 -0.002773940 0.002083103 -0.004284864 0.000942147 0.000718148 0.000901378 0.000843300 -0.000910502 -0.000769480 0.002747810 0.000279292 -0.001158249 -0.005397569 0.003458810 -0.002559921 0.002427769 0.000247202 -0.000283997 -0.000730138 -0.000416766 0.000324370 -0.001643710 0.005779995 -0.001236006 0.005093508 0.000186161 0.004955496 -0.004626410 -0.003394021 0.001862666 0.003840330 -0.004071027 0.001174910 0.001588492 0.005789970 0.003653489 0.000064186 0.001474608 -0.006653270 -0.005909186 0.002822987 -0.002124493 0.000047479 -0.006536697 -0.001534423 0.000744308 0.001162814 0.006632910 0.003478141 -0.002422765 0.001543533 -0.002824672 -0.003383129 0.003336606 0.018390348 0.003884627 0.001473082 0.021246394 0.005612042 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.09468769117 -1080.09469597707 -0.000008285907 -1080.09469589083 0.000000086244 -1080.09469600178 -0.000000110953 -1080.09469600894 -0.000000007153 -1080.09469601029 -0.000000001350 -1080.09469601028 0.000000000006 -1080.09469601036 -0.000000000081 -1080.09469601 8 1.074351234075e+03 -6.961736321321e+03 2.581117913144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789310 -14.013935 -13.950157 -9.960532 -9.958334 -9.952733 -9.930608 -9.924637 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29.115893 22.047044 22.047287 15.954874 15.956163 15.958668 15.958444 15.958187 15.953287 15.952552 15.952574 15.955445 15.954191 15.955569 15.953628 15.957004 15.958226 15.954188 15.958232 15.953594 15.958120 15.959286 15.957929 15.957692 15.957734 15.957714 2.524847 1.788961 1.600772 1.814092 1.500157 1.416361 1.385446 1.492433 1.456080 1.554068 1.623333 1.617522 1.527272 1.510656 1.585953 1.526286 1.547995 1.470396 1.454720 1.328631 1.420993 1.356268 1.244623 1.419197 1.418158 1.290522 1.474485 1.251080 0.911566 1.280024 0.936798 1.043960 1.029855 1.244836 1.405549 1.127204 1.137340 1.048513 1.320772 1.324904 1.064692 1.227057 1.273717 1.032872 1.306193 1.225970 1.138409 1.314621 1.290466 1.110102 1.278082 1.337866 1.246261 1.488051 1.195291 1.184529 1.230250 1.271421 1.128191 1.219063 1.124862 1.368140 1.394277 1.102102 1.855038 1.419974 1.440407 1.190063 1.761949 1.687043 1.652500 1.495397 1.434397 1.687803 1.766208 2.020709 1.607241 1.169442 1.048248 1.172877 1.043789 1.033450 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105.841583 1.074351234075D+03 PT9984.100S 2017-11-13T06:16:07.000+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 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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|60 H 1S|2S 1.13228 0.85936 0.94186 0.89928 0.99269 1.22566 1.23391 0.16884 0.39712 0.40968 1.15926 0.83102 0.81752 0.73048 0.93763 1.11226 1.00232 0.07157 0.33642 0.12954 1.15969 0.83045 0.87938 0.75330 1.01335 0.94810 0.99823 0.09685 0.36102 0.27563 1.17435 0.81416 0.73341 0.65324 0.92671 0.86595 0.83091 0.21708 0.07703 0.10623 1.17434 0.81422 0.73285 0.63847 0.77956 0.90573 0.94124 0.03262 0.15344 0.21663 1.17424 0.81373 0.75243 0.38721 0.90427 0.87098 0.86313 -0.08647 -0.00961 0.00724 1.17428 0.81424 0.72336 0.61203 0.86723 0.89759 0.90072 0.05408 0.16274 0.16748 1.17447 0.81383 0.77701 0.32297 0.90027 0.79646 0.84064 0.10083 0.22643 0.13049 1.17426 0.81416 0.72400 0.62316 0.85676 0.90683 0.90747 0.05212 0.17197 0.17342 1.17431 0.81368 0.75161 0.46692 0.92188 0.86018 0.84217 -0.22343 0.05946 0.10395 1.17430 0.81423 0.72550 0.60682 0.86351 0.89751 0.89898 0.03811 0.16568 0.17015 1.17427 0.81370 0.74888 0.47437 0.92052 0.86451 0.85342 -0.12769 0.07680 0.10829 1.17428 0.81423 0.72628 0.60189 0.91301 0.86306 0.89027 0.15399 0.07017 0.13148 1.17429 0.81426 0.72686 0.59252 0.86040 0.88289 0.91726 0.04076 0.14121 0.20195 1.17442 0.81407 0.74843 0.62855 0.80028 0.88162 0.90653 0.05669 0.14844 0.16388 1.17437 0.81375 0.77504 0.30289 0.78064 0.90067 0.88098 -0.05578 0.09202 0.11732 1.17435 0.81393 0.75044 0.56132 0.91618 0.86390 0.84862 0.09363 0.22142 0.19728 1.17429 0.81427 0.72472 0.60004 0.86143 0.89841 0.90086 0.04565 0.16839 0.17015 1.17423 0.81408 0.74115 0.53588 0.92851 0.87657 0.86698 0.08532 0.20099 0.20913 1.17434 0.81391 0.75305 0.54324 0.94761 0.85254 0.83377 0.20491 0.09619 0.15058 1.17434 0.81395 0.75256 0.54375 0.96068 0.84473 0.82455 0.17862 0.13025 0.16376 1.17421 0.81436 0.72521 0.67669 0.91795 0.91270 0.89222 0.21667 0.20620 0.16302 1.17421 0.81436 0.72524 0.67406 0.88033 0.92216 0.92064 0.13917 0.22490 0.21966 1.17423 0.81434 0.72637 0.67351 0.88910 0.91627 0.91399 0.16358 0.22050 0.21611 1.17438 0.81408 0.75383 0.52154 0.92202 0.86327 0.83884 0.02996 0.16526 0.17476 1.17437 0.81410 0.75299 0.52734 0.91707 0.86533 0.84351 -0.02757 0.17612 0.20009 0.51008 0.24037 0.51357 0.28181 0.51202 0.27711 0.51358 0.27150 0.51456 0.29252 0.51438 0.29119 0.51081 0.27160 0.51102 0.27308 0.51444 0.29054 0.51454 0.29135 0.51566 0.28526 0.51395 0.25544 0.51289 0.27685 0.51331 0.26367 0.51749 0.27080 0.51679 0.26669 0.51489 0.28858 0.51480 0.28789 0.51723 0.22721 0.52082 0.22486 0.51673 0.22104 0.51402 0.21401 0.51428 0.26470 0.51479 0.27597 0.51363 0.26395 0.51387 0.25990 0.51486 0.27377 0.51434 0.27188 0.51546 0.26516 0.51492 0.27086 0.51499 0.27133 0.51962 0.25322 0.52014 0.24858 0.51321 0.26308 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 60 O N N 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 H H H H H H H H H -0.260692 -0.128009 -0.316007 -0.399082 -0.389110 0.322834 -0.373736 -0.083393 -0.404159 0.229261 -0.354791 0.092928 -0.338662 -0.352400 -0.322919 0.218094 -0.441083 -0.358201 -0.432839 -0.370124 -0.387186 -0.699221 -0.694729 -0.707994 -0.257936 -0.243355 0.249545 0.204616 0.210869 0.214916 0.192917 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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 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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|60 H 1S|2S 1.13232 0.85936 0.94251 0.90663 0.97285 1.23726 1.22305 0.17841 0.41190 0.40380 1.15920 0.83108 0.81253 0.72650 0.93316 1.14259 0.99298 0.05242 0.38505 0.10020 1.15984 0.83030 0.88838 0.79741 0.99816 0.93077 0.97937 0.13911 0.35410 0.24994 1.17434 0.81418 0.73352 0.64850 0.95004 0.86413 0.81409 0.23385 0.06204 0.09196 1.17433 0.81423 0.73239 0.63533 0.77712 0.90711 0.94631 0.04619 0.13621 0.22137 1.17429 0.81379 0.74907 0.42800 0.89801 0.85199 0.86730 -0.06608 0.01475 -0.03113 1.17430 0.81425 0.72317 0.61953 0.85855 0.89811 0.89713 0.05462 0.16055 0.15894 1.17448 0.81388 0.77536 0.32778 0.88398 0.78128 0.86178 0.10951 0.24094 0.07972 1.17427 0.81418 0.72367 0.62543 0.84947 0.91140 0.90766 0.04801 0.17918 0.17360 1.17435 0.81370 0.74833 0.50487 0.90956 0.84516 0.84776 -0.22268 0.08178 0.07963 1.17432 0.81424 0.72504 0.61324 0.85526 0.89823 0.89678 0.03844 0.16789 0.16526 1.17430 0.81375 0.74751 0.48945 0.90750 0.85468 0.85958 -0.15994 0.09325 0.08138 1.17430 0.81425 0.72597 0.60674 0.91697 0.85336 0.88383 0.17519 0.06676 0.12290 1.17430 0.81427 0.72532 0.60330 0.86294 0.86902 0.92407 0.06050 0.11831 0.20049 1.17442 0.81411 0.74548 0.62820 0.79702 0.89439 0.88852 0.05097 0.15700 0.15214 1.17443 0.81378 0.77248 0.34545 0.77128 0.87775 0.88651 -0.06488 0.12913 0.10792 1.17439 0.81393 0.75208 0.57846 0.91200 0.83827 0.85791 0.09128 0.23228 0.18158 1.17431 0.81428 0.72434 0.60797 0.85316 0.89846 0.89781 0.04486 0.17062 0.16935 1.17428 0.81409 0.74216 0.54604 0.92751 0.85678 0.86571 0.08300 0.20466 0.18674 1.17436 0.81392 0.75177 0.55811 0.94336 0.83742 0.83824 0.19540 0.10598 0.14779 1.17437 0.81397 0.75200 0.56241 0.95710 0.82691 0.82993 0.17463 0.15263 0.15826 1.17425 0.81438 0.72398 0.68662 0.91523 0.90856 0.87918 0.21945 0.20772 0.15451 1.17425 0.81438 0.72375 0.68803 0.86911 0.92003 0.91365 0.13827 0.22836 0.21358 1.17426 0.81436 0.72493 0.68475 0.87806 0.91111 0.91023 0.15779 0.22025 0.21842 1.17441 0.81411 0.75366 0.53241 0.91983 0.84348 0.84334 0.04173 0.16765 0.17115 1.17440 0.81414 0.75254 0.53892 0.91138 0.84660 0.84985 -0.03336 0.19302 0.19400 0.51427 0.23115 0.51529 0.28311 0.51290 0.28243 0.51632 0.26665 0.51320 0.29867 0.51312 0.29823 0.51165 0.27400 0.51173 0.27494 0.51322 0.29590 0.51328 0.29662 0.51505 0.28538 0.51289 0.27106 0.51325 0.28272 0.51296 0.25359 0.51436 0.27986 0.51420 0.27687 0.51403 0.29117 0.51400 0.29062 0.51355 0.22742 0.51688 0.23415 0.51466 0.22488 0.51326 0.21537 0.51055 0.26911 0.51043 0.28350 0.51009 0.27179 0.51037 0.26465 0.51074 0.28231 0.51018 0.27910 0.51127 0.27201 0.51081 0.27841 0.51084 0.27888 0.51669 0.25911 0.51643 0.25691 0.50741 0.28333 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 60 O N N 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 H H H H H H H H H -0.268089 -0.135703 -0.327387 -0.386632 -0.390598 0.300011 -0.359151 -0.048707 -0.406859 0.217540 -0.348699 0.138545 -0.340279 -0.352517 -0.302250 0.186157 -0.432183 -0.355161 -0.400962 -0.366346 -0.402228 -0.683886 -0.683405 -0.694171 -0.261774 -0.241487 0.254580 0.201600 0.204671 0.217022 0.188129 0.188644 0.214352 0.213327 0.190884 0.190098 0.199570 0.216050 0.204030 0.233455 0.205776 0.208936 0.194799 0.195383 0.259026 0.248967 0.260461 0.271370 0.220342 0.206062 0.218125 0.224984 0.206948 0.210720 0.216723 0.210781 0.210287 0.224202 0.226662 0.209258 0.00000 -1.05200880e-01 9.57393688e-01 8.10294253e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2674 2.4335 2.0596 3.1992 -126.4604 -155.4113 -163.7961 2.5075 10.6030 -4.5792 22.0956 -6.8554 -15.2401 2.5075 10.6030 -4.5792 97.9374 -111.1879 -82.7685 20.9829 -9.7390 -31.3491 0.0796 -43.9823 -19.4620 -3.1688 -20197.6939 -2329.4708 -1693.9656 -234.3597 -256.1084 -245.3016 49.3393 -291.5615 40.9352 -3826.3281 -3740.3383 -609.3072 40.6508 -89.1650 -74.5466 0 -1080.094696 6.053E-9 5.332E-6 16.4275128,-5.0968345,-11.3306783,1.8642992,7.8830691,-3.4045192 C01 [X(C23H34N2O1)] -0.1052009 0.9573937 0.8102943 @ 0.000001947 0.000008550 0.000004302 -0.000027130 -0.000000527 -0.000003674 0.000000295 0.000000331 0.000000680 0.000014048 -0.000008523 0.000004540 0.000014834 -0.000000418 0.000001672 0.000010109 -0.000020155 0.000017124 0.000002465 -0.000002456 0.000002893 0.000018765 0.000009323 -0.000011644 -0.000005151 -0.000000527 -0.000001723 -0.000016253 0.000005032 -0.000005299 0.000003037 0.000001508 -0.000002796 0.000009513 -0.000001191 -0.000002662 -0.000003802 0.000007743 0.000010645 0.000004123 0.000006482 0.000000205 0.000007200 -0.000003652 -0.000004804 -0.000015225 -0.000001870 0.000002130 -0.000012697 0.000011363 -0.000010123 -0.000003596 -0.000000385 0.000000753 0.000006755 -0.000002793 0.000005299 0.000002709 -0.000001500 -0.000003680 -0.000003544 -0.000002288 -0.000001132 0.000003367 -0.000009337 -0.000008995 -0.000007251 0.000000227 -0.000000036 0.000005680 0.000001201 -0.000004083 0.000002311 -0.000000896 0.000000011 -0.000002358 -0.000000939 -0.000000979 0.000001522 0.000007164 0.000000727 -0.000001470 -0.000002405 0.000000807 -0.000006798 -0.000002003 0.000001164 0.000001472 -0.000001624 0.000003142 0.000001378 0.000002121 -0.000000067 -0.000000545 0.000001087 -0.000002245 -0.000001829 0.000000228 -0.000002024 0.000001944 -0.000001028 0.000001311 -0.000000324 -0.000000743 -0.000001717 -0.000000347 0.000000213 -0.000000216 0.000000536 0.000003949 0.000002178 -0.000000206 -0.000001712 -0.000001035 -0.000001756 -0.000002378 0.000000497 -0.000000089 -0.000002937 0.000000432 -0.000002299 0.000003638 -0.000000972 0.000003854 0.000000833 -0.000000420 -0.000000067 0.000001465 -0.000000291 0.000001579 0.000000932 -0.000002456 0.000002508 -0.000002586 -0.000000430 -0.000003194 0.000002055 -0.000003618 0.000001367 0.000001589 -0.000000998 -0.000000369 0.000000681 -0.000001859 -0.000000654 0.000001892 0.000001872 0.000000876 -0.000001520 0.000005071 -0.000002461 -0.000001326 0.000004455 0.000000030 -0.000002311 0.000001909 0.000000835 0.000003147 0.000003319 0.000000923 0.000001750 -0.000000514 -0.000001475 0.000002682 -0.000002342 -0.000000427 -0.000001834 -0.000002255 -0.000000969 0.000000305 0.000001907 -0.000001638 -0.000003014 0.000000506 0.000001424 -0.000003302 -0.000000067 -0.000003483 0.000000685 0.000005603 320.25889999999976 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000207798 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C23H34N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-418.inp" -scrdir="/scratch/" chk=000207798-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 000207798 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 16 14 14 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 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 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 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 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| 0.000193 0.000054 0.094586 0.022311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.462204e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.1724848196 328 760 328 97 97 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 60 60 60 1.00e+00 60 T C23H34N2O 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 0 320.25889999999976 AuxInfo=1/0/N:24,22,23,18,13,14,11,7,25,26,9,20,21,17,19,4,5,15,10,12,6,16,8,3,2,1/E:(2,3)(5,6)(16,17)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:60ONN2CCC3CC3CC3CC3CCCC3C3CC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2s3s6;s7;s6;s7;s10;s4;s5;s1s9;s1s12;s6;s11;s16s17;s10;s12;s13;s14;s18;s20;s21s25;s4;s4;s5;s5;s7;s7;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s18;s18;s17;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4081281 0.0636981 0.0612244 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= 25200 NPrTT= 125898 LenC2= 18852 LenP2D= 56375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 2.50D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 301 301 301 301 301 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1079.54672433206 -1079.65572024183 -0.108995909769 -1079.94152903315 -0.285808791318 -1077.04807553923 2.893453493915 -1079.68195808682 -2.633882547588 -1080.07109258064 -0.389134493822 -1080.08990999559 -0.018817414945 -1080.09349748725 -0.003587491661 -1080.09474055158 -0.001243064336 -1080.09479451519 -0.000053963609 -1080.09465187814 0.000142637050 -1080.09466777746 -0.000015899318 -1080.09465862415 0.000009153307 -1080.09467267709 -0.000014052935 -1080.09467335037 -0.000000673279 -1080.09467338473 -0.000000034360 -1080.09467338492 -0.000000000197 -1080.09467338505 -0.000000000121 -1080.09467338500 0.000000000046 -1080.09467338 19 1.074351320588e+03 -6.961736277326e+03 2.581117798534e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 5.76D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.46D+02 2.71D+00. 180 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.57D-01 7.63D-02. 179 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.41D-04 8.32D-04. 92 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.83D-08 1.28D-05. 12 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.19D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.54D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 828 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.895 -4.486 255.420 8.189 33.777 215.479 560.080 -13.253 489.513 10.611 115.942 411.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8826.200S 2017-11-13T06:53:08.000+01:00 -18.78932 -14.01394 -13.95016 -9.96054 -9.95834 -9.95273 -9.93061 -9.92464 -9.91323 -9.91036 -9.90260 -9.89995 -9.89889 -9.89869 -9.89860 -9.89759 -9.89709 -9.89663 -9.89574 -9.89558 -9.89364 -9.89110 -9.89097 -9.88766 -9.88559 -9.88118 -0.96584 -0.87038 -0.78975 -0.77736 -0.74003 -0.73315 -0.71637 -0.70572 -0.69339 -0.68560 -0.66799 -0.65052 -0.64026 -0.62457 -0.60650 -0.58556 -0.55668 -0.55205 -0.54629 -0.53616 -0.52789 -0.52652 -0.51600 -0.48620 -0.47037 -0.46525 -0.44693 -0.44429 -0.44080 -0.43404 -0.41290 -0.40822 -0.40547 -0.39919 -0.39703 -0.38580 -0.38054 -0.37502 -0.37377 -0.36852 -0.36538 -0.35690 -0.35341 -0.34936 -0.34748 -0.34676 -0.33962 -0.33168 -0.32639 -0.32336 -0.31418 -0.31267 -0.30941 -0.30399 -0.30159 -0.29747 -0.29271 -0.29063 -0.28874 -0.28694 -0.28654 -0.28225 -0.27817 -0.27790 -0.27024 -0.25912 -0.22398 -0.21630 -0.19249 -0.17506 -0.17188 -0.06162 -0.03558 -0.01465 0.02038 0.05130 0.05502 0.06977 0.07857 0.07963 0.08265 0.08447 0.09484 0.09708 0.10157 0.10445 0.11299 0.11712 0.12095 0.12756 0.13445 0.13803 0.13896 0.14042 0.14194 0.14553 0.14700 0.14880 0.15576 0.15875 0.16283 0.16920 0.17076 0.17112 0.17374 0.17542 0.17706 0.17740 0.18104 0.18389 0.18582 0.18880 0.18936 0.19677 0.19971 0.20141 0.20583 0.20931 0.20988 0.21206 0.22003 0.22395 0.22922 0.23023 0.23883 0.24070 0.24745 0.25164 0.25721 0.25894 0.25991 0.26483 0.26905 0.27086 0.27396 0.27603 0.27689 0.28435 0.28848 0.29603 0.29920 0.30383 0.30723 0.31223 0.31395 0.31954 0.32302 0.32562 0.33466 0.33899 0.34113 0.34674 0.34818 0.35111 0.35734 0.35933 0.36449 0.36765 0.37653 0.37919 0.38403 0.38465 0.39075 0.39731 0.40166 0.40301 0.40703 0.41483 0.41828 0.42415 0.42609 0.43197 0.43832 0.44189 0.44502 0.45365 0.45846 0.46529 0.47047 0.47897 0.48060 0.48774 0.49153 0.49483 0.50969 0.51085 0.52462 0.52680 0.54120 0.55689 0.56322 0.56436 0.56845 0.58603 0.59219 0.61634 0.61973 0.62824 0.63074 0.64668 0.65275 0.65666 0.66850 0.70495 0.72012 0.74274 0.74465 0.77406 0.79396 0.80185 0.83846 0.84237 0.84427 0.84964 0.86644 0.87745 0.88043 0.89836 0.90493 0.91969 0.92859 0.94056 0.94669 0.95823 0.97564 0.97817 0.98335 0.99197 0.99302 0.99572 0.99828 1.00781 1.01529 1.02600 1.03103 1.04324 1.05408 1.06016 1.06821 1.07501 1.08167 1.08254 1.08436 1.08739 1.09519 1.11358 1.11487 1.13092 1.13762 1.14088 1.14608 1.15085 1.16719 1.17868 1.18058 1.18509 1.19307 1.21787 1.22424 1.23324 1.24100 1.25558 1.26050 1.30016 1.31470 1.34458 1.36564 1.37561 1.38768 1.45626 1.45851 1.49262 1.50509 1.51676 1.54405 1.82585 22.30247 22.48327 22.49050 22.50242 22.52561 22.54879 22.58530 22.59795 22.60041 22.60233 22.61571 22.62531 22.64149 22.64893 22.65998 22.66934 22.67073 22.67819 22.68812 22.73736 22.74169 22.79105 22.81858 31.53190 31.58488 41.57340 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 60 O N N 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 H H H H H H H H H -0.267989 -0.135661 -0.327339 -0.386705 -0.390438 0.300127 -0.359061 -0.048876 -0.406807 0.217343 -0.348599 0.138415 -0.340119 -0.352596 -0.302180 0.185829 -0.432196 -0.355176 -0.400614 -0.366116 -0.402157 -0.683934 -0.683436 -0.694113 -0.261767 -0.241538 0.254585 0.201609 0.204665 0.216988 0.188087 0.188611 0.214320 0.213307 0.190840 0.190064 0.199537 0.216027 0.204043 0.233458 0.205750 0.208922 0.194788 0.195376 0.259016 0.248915 0.260398 0.271323 0.220342 0.206057 0.218120 0.224997 0.206957 0.210735 0.216714 0.210761 0.210268 0.224191 0.226672 0.209261 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 O N N C C C C C C C C C C C C C C C C C C C C C C C -0.267989 -0.135661 -0.118078 0.069489 0.031216 0.300127 0.017637 -0.048876 0.020820 0.217343 0.032306 0.138415 0.075445 0.084904 0.112492 0.185829 -0.173180 0.034988 -0.151700 -0.105718 -0.130835 -0.039416 -0.040746 -0.056369 -0.037576 -0.014866 0.00000 4.91661054e-02 -6.72821970e-01 1.06244857e+00 3.71895435e+02 -4.48560267e+00 2.55420313e+02 8.18946304e+00 3.37770798e+01 2.15478645e+02 -11.0514 -4.6491 -0.0009 -0.0007 0.0009 4.3225 9.7099 23.3709 25.1723 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.1170 23.1667 25.1674 36.4149 40.7681 43.3662 50.8177 58.4845 65.4904 85.9752 89.6481 107.7464 109.2478 122.5344 124.6121 142.1384 148.3215 155.9838 159.4286 186.9489 216.5990 217.2358 224.6609 227.4927 232.0250 247.8317 279.5854 301.9556 321.5439 337.8209 354.9979 399.5346 415.6657 425.6713 440.8984 466.0395 474.3843 487.0901 509.1010 539.0215 564.1890 619.6810 627.5049 649.6605 676.6080 711.1317 724.7137 725.8025 744.5141 746.5238 750.6653 780.1276 786.7155 791.4248 803.9689 807.1295 830.2127 845.1327 865.2221 877.3484 882.4018 888.3291 888.8773 891.7727 903.6560 938.4217 940.6478 974.6050 987.8525 995.8703 1003.2099 1012.6671 1029.9011 1045.6891 1046.3700 1049.9955 1064.7829 1072.0808 1082.7209 1085.2097 1091.0503 1103.5539 1109.1636 1126.2828 1147.6850 1148.7604 1158.8841 1173.2657 1187.0433 1196.1608 1198.9941 1215.0176 1236.3400 1237.7857 1246.2397 1253.2229 1262.3848 1273.7654 1278.4234 1288.3838 1290.7107 1291.9086 1294.9077 1295.9370 1303.8216 1304.5900 1341.4201 1347.2133 1356.3647 1356.8387 1360.5495 1370.9118 1384.8896 1389.8926 1390.0979 1390.7411 1399.1807 1415.8874 1436.1264 1455.5048 1461.7431 1464.8600 1466.5483 1472.1706 1472.8669 1475.0181 1476.6075 1477.5542 1477.8659 1478.6454 1480.1415 1486.1469 1486.5682 1491.0650 1493.1338 1516.2065 1560.7547 1582.3455 1596.4495 1626.4155 2927.3433 2947.0293 2953.7288 2958.3732 2968.8338 2972.8007 2973.3740 2974.0025 2978.2497 2988.5076 2990.3467 2991.5907 2992.9840 3004.4592 3007.2336 3028.3185 3029.7116 3031.8065 3047.7739 3061.0654 3067.3279 3069.2713 3072.4882 3072.5464 3076.7723 3078.5761 3085.4918 3125.0739 3143.2953 3148.6366 3159.1898 3170.0402 3173.5508 3323.0676 3.9939 3.9264 3.9444 3.5421 3.2343 1.7020 3.8286 3.0168 2.4651 1.9245 2.8105 2.9999 1.9274 2.7933 2.8693 2.4955 3.2667 4.1111 3.4700 3.8077 1.1840 1.4279 2.2692 1.1767 2.8757 3.5251 3.0092 3.4776 4.0789 4.0343 3.5284 3.0987 3.7813 3.0483 3.3710 3.2911 4.3807 5.2016 5.5325 3.8468 5.4226 4.1088 3.3631 3.7336 4.4687 3.2736 6.3246 1.0675 1.1507 1.1025 1.1014 1.4705 4.2075 3.1286 1.2555 1.4174 1.4258 2.0858 1.2537 1.4128 1.6476 1.6773 1.7840 1.2066 2.3543 3.6549 1.6118 1.3668 1.1349 1.3207 3.8343 3.7846 2.4682 2.9749 2.9830 2.8125 3.2882 2.7478 1.9464 2.0693 1.8585 2.0795 2.1591 2.7829 1.5174 1.4592 1.7509 1.0962 1.8822 1.5374 2.2152 1.7109 1.5886 1.7408 1.2981 1.3922 1.5953 1.5066 1.0775 1.1361 1.1940 1.0974 1.3093 1.2460 1.3903 1.4044 1.4302 1.5716 1.6739 2.9735 1.4981 1.5968 1.6232 1.2168 1.2114 1.2281 2.3084 7.7341 2.6745 2.5210 1.0859 1.0748 1.0742 1.0793 1.0831 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